************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 09:26:23 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.06162923 Isotope 1 1 : 0.00000000 0.00000000 -2.13837077 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1383707690 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.327679 0.000000 1.000000 0.000000 IC 1.327679 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 380648.49 MHz ( 12.697067 cm-1) @ Nuclear repulsion energy : 7.727272727273 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.09067384 -2.77221621 -9.24711792 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 -104.884403 -10.690540 -8.073244 -2.519022 -0.694003 -0.274069 -0.222224 -0.100529 -0.018114 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:26:23 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.984316145 1.47D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003123 @ MULPOP H 0.17; Cl -0.17; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.090966449 3.01D-01 -1.07D-01 5 2 2 0 Virial theorem: -V/T = 1.998829 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.097929981 8.15D-02 -6.96D-03 5 2 2 0 Virial theorem: -V/T = 1.999829 @ MULPOP H 0.12; Cl -0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.098648878 2.03D-02 -7.19D-04 5 2 2 0 Virial theorem: -V/T = 1.999574 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.098720988 3.35D-03 -7.21D-05 5 2 2 0 Virial theorem: -V/T = 1.999595 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 6 -460.098722834 7.45D-04 -1.85D-06 5 2 2 0 Virial theorem: -V/T = 1.999596 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 7 -460.098722910 2.05D-04 -7.52D-08 5 2 2 0 Virial theorem: -V/T = 1.999598 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 8 -460.098722916 4.35D-05 -6.89D-09 5 2 2 0 Virial theorem: -V/T = 1.999598 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 9 -460.098722917 2.98D-06 -2.54D-10 5 2 2 0 Virial theorem: -V/T = 1.999598 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 10 -460.098722917 4.39D-07 -6.82D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.098722916659 4.39D-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 -104.84291447 -10.57062798 -8.03828248 -1.14010960 -0.64716774 0.13790886 0.31426459 0.38508232 0.57435634 0.65553462 0.94866315 1.43865689 1.57402877 1.69139208 2.15024112 2.23495532 2.33118268 2.35627592 3.31330742 3.66091790 4.15758722 4.54839526 5.04569450 5.24954247 6.74871401 2 B1 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659 1.73138085 2.18117950 2.40495447 2.65265232 3.98262335 4.34772020 4.62064849 3 B2 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659 1.73138085 2.18117950 2.40495447 2.65265232 3.98262335 4.34772020 4.62064849 4 A2 0.65553462 2.23495532 2.33118268 3.66091790 E(LUMO) : 0.13790886 au (symmetry 1) - E(HOMO) : -0.47878235 au (symmetry 3) ------------------------------------------ gap : 0.61669121 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.098722916659 @ Nuclear repulsion: 7.727272727273 @ Electronic energy: -467.825995643932 @ Final gradient norm: 0.000000438895 Date and time (Linux) : Thu Jan 16 09:26:23 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0015 0.0021 -0.4625 0.6654 -0.3366 0.0250 2 H :s -0.0000 -0.0015 -0.0023 0.1242 -0.0627 0.1370 -1.6521 3 H :s -0.0000 -0.0001 -0.0006 0.1635 -0.1964 -2.1881 0.3886 4 H :pz 0.0000 -0.0001 -0.0000 -0.0147 0.0140 0.0070 -0.0167 5 H :pz -0.0000 -0.0006 -0.0006 -0.0166 0.0193 -0.1563 0.0044 6 H :dxx 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683 7 H :dyy 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683 8 H :dzz -0.0000 -0.0002 -0.0001 -0.0033 0.0006 -0.0355 0.0602 9 Cl :s -1.0000 -0.0007 -0.0001 0.0022 -0.0001 -0.0156 -0.0079 10 Cl :s 0.0001 0.9949 -0.0041 0.0228 -0.0078 -0.0913 -0.0387 11 Cl :s 0.0005 -0.0100 0.0028 -0.8688 -0.3393 0.0954 0.0137 12 Cl :s -0.0000 0.0052 0.0010 -0.0065 0.0104 -0.2026 -0.1688 13 Cl :s -0.0002 -0.0031 -0.0010 0.0340 -0.1796 2.3380 1.2252 14 Cl :pz 0.0000 -0.0047 -1.0065 -0.0229 0.0435 0.1317 0.2434 15 Cl :pz -0.0001 -0.0033 -0.0251 0.0828 -0.6718 0.1379 0.7356 16 Cl :pz -0.0000 0.0003 0.0086 0.0199 -0.0443 -0.2151 -0.3592 17 Cl :pz 0.0000 0.0015 0.0112 -0.0190 0.0595 -1.1523 -1.4454 18 Cl :dxx -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127 19 Cl :dyy -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127 20 Cl :dzz -0.0001 0.0016 0.0002 -0.0160 0.0295 -0.0293 -0.1041 21 Cl :dxx -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895 22 Cl :dyy -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895 23 Cl :dzz -0.0000 0.0021 0.0003 -0.0098 0.0302 -0.1141 -0.2054 24 Cl :fxxz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500 25 Cl :fyyz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500 26 Cl :fzzz 0.0000 0.0001 0.0017 0.0032 -0.0069 -0.0413 -0.0424 Orbital 8 9 10 11 12 13 14 1 H :s -0.0651 0.3202 0.0000 -0.8367 0.9556 2.9953 3.9513 2 H :s 0.0893 -0.7136 -0.0000 2.5699 2.9537 0.5687 -6.0779 3 H :s -0.7238 -2.9708 -0.0000 0.0829 -0.5281 0.5181 -2.0244 4 H :pz -0.0094 -0.0478 -0.0000 0.0616 -0.0026 -0.0300 0.0537 5 H :pz 0.1236 -0.8237 -0.0000 -0.4294 2.1043 2.4317 -1.7837 6 H :dxx 0.0040 0.0086 -0.0032 -0.0830 0.0353 0.1566 0.2895 7 H :dyy 0.0040 0.0086 0.0032 -0.0830 0.0353 0.1566 0.2895 8 H :dzz 0.0045 -0.0873 -0.0000 -0.0656 0.1373 0.2511 0.1700 9 Cl :s -0.0301 -0.0408 0.0000 0.0096 0.0993 -0.1588 0.1016 10 Cl :s -0.1156 -0.2294 0.0000 0.0292 0.9812 -1.2677 0.7595 11 Cl :s -0.4341 -0.7199 0.0000 -0.0388 2.9761 -3.3544 1.7905 12 Cl :s -1.3633 -1.2399 -0.0000 0.4695 -2.5245 1.3157 -0.5288 13 Cl :s 6.2763 7.9714 0.0000 -2.3397 4.4768 -4.6571 2.4653 14 Cl :pz -0.5134 0.6736 -0.0000 -0.2214 1.0240 1.4297 1.6677 15 Cl :pz -2.1867 2.9077 -0.0000 -0.6655 4.0030 5.2530 5.1013 16 Cl :pz 0.7283 -1.0238 0.0000 0.3247 -1.0652 -1.7031 -2.9402 17 Cl :pz 1.2005 -3.5472 0.0000 1.2245 -0.9459 -0.8058 -3.3672 18 Cl :dxx -0.2070 -0.1827 -0.0815 0.1247 -0.4630 0.2173 -0.1480 19 Cl :dyy -0.2070 -0.1827 0.0815 0.1247 -0.4630 0.2173 -0.1480 20 Cl :dzz -0.2292 -0.1210 -0.0000 -0.0310 -0.4229 0.2439 0.0432 21 Cl :dxx -0.9851 -1.0563 -0.4465 0.6318 -1.6123 1.2620 -0.4273 22 Cl :dyy -0.9851 -1.0563 0.4465 0.6318 -1.6123 1.2620 -0.4273 23 Cl :dzz -1.1018 -0.5504 -0.0000 -0.2501 -2.9247 -0.1790 -0.0459 24 Cl :fxxz 0.0837 -0.1126 0.0044 0.0396 -0.0157 -0.0726 -0.3487 25 Cl :fyyz 0.0837 -0.1126 -0.0044 0.0396 -0.0157 -0.0726 -0.3487 26 Cl :fzzz 0.0878 -0.1831 -0.0000 0.0461 0.0589 -0.0535 -0.5216 Orbital 15 1 H :s -4.4907 2 H :s 11.1904 3 H :s 0.8225 4 H :pz -0.1088 5 H :pz 3.7654 6 H :dxx -0.2857 7 H :dyy -0.2857 8 H :dzz -0.3333 9 Cl :s -0.1215 10 Cl :s -0.8032 11 Cl :s -1.5955 12 Cl :s -1.3105 13 Cl :s 2.5776 14 Cl :pz 6.3562 15 Cl :pz 21.1510 16 Cl :pz -8.9520 17 Cl :pz -7.6628 18 Cl :dxx -0.0715 19 Cl :dyy -0.0715 20 Cl :dzz -0.2457 21 Cl :dxx -0.7169 22 Cl :dyy -0.7169 23 Cl :dzz -2.4164 24 Cl :fxxz -0.7781 25 Cl :fyyz -0.7781 26 Cl :fzzz -0.8265 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425 2 H :px 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053 3 H :dxz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481 4 Cl :px -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092 5 Cl :px -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054 6 Cl :px 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231 7 Cl :px 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227 8 Cl :dxz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006 9 Cl :dxz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263 10 Cl :fxxx 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 11 Cl :fxyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 12 Cl :fxzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1527 -1.2574 -0.1517 0.3154 2 H :px -0.0000 -0.8726 0.8989 0.4289 0.7740 3 H :dxz 0.0000 -0.0092 0.2689 0.3947 1.3500 4 Cl :px 0.0000 0.3468 0.4697 -2.9211 0.5828 5 Cl :px 0.0000 1.0999 1.9459 -12.0299 2.5939 6 Cl :px -0.0000 -0.5262 -0.6307 3.6903 -0.7096 7 Cl :px -0.0000 -0.2239 -0.9747 4.7837 -1.1535 8 Cl :dxz -0.0000 0.5570 -0.0598 0.0613 0.3258 9 Cl :dxz -0.0000 -0.8374 0.2293 0.2560 0.6569 10 Cl :fxxx -0.2041 -0.2033 -0.2070 1.0408 -0.1959 11 Cl :fxyy 0.6124 -0.2033 -0.2070 1.0408 -0.1959 12 Cl :fxzz -0.0000 0.5977 -0.0735 0.8553 -0.8869 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425 2 H :py 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053 3 H :dyz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481 4 Cl :py -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092 5 Cl :py -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054 6 Cl :py 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231 7 Cl :py 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227 8 Cl :dyz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006 9 Cl :dyz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263 10 Cl :fxxy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 11 Cl :fyyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540 12 Cl :fyzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608 Orbital 8 9 10 11 12 1 H :py 0.0000 0.1527 -1.2574 -0.1517 0.3154 2 H :py -0.0000 -0.8726 0.8989 0.4289 0.7740 3 H :dyz -0.0000 -0.0092 0.2689 0.3947 1.3500 4 Cl :py -0.0000 0.3468 0.4697 -2.9211 0.5828 5 Cl :py -0.0000 1.0999 1.9459 -12.0299 2.5939 6 Cl :py 0.0000 -0.5262 -0.6307 3.6903 -0.7096 7 Cl :py 0.0000 -0.2239 -0.9747 4.7837 -1.1535 8 Cl :dyz -0.0000 0.5570 -0.0598 0.0613 0.3258 9 Cl :dyz 0.0000 -0.8374 0.2293 0.2560 0.6569 10 Cl :fxxy 0.6124 -0.2033 -0.2070 1.0408 -0.1959 11 Cl :fyyy -0.2041 -0.2033 -0.2070 1.0408 -0.1959 12 Cl :fyzz 0.0000 0.5977 -0.0735 0.8553 -0.8869 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0063 -0.0071 -0.2035 1.0342 2 Cl :dxy 0.1629 -1.2359 0.0317 0.0338 3 Cl :dxy 0.8930 0.8702 0.0227 -0.1982 4 Cl :fxyz -0.0087 0.0272 0.9265 0.4685 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:26:23 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3441595517697920 Iter. 1: Coupled cluster CC2 energy : -460.3441437486984569 Iter. 2: Coupled cluster CC2 energy : -460.3449557222090220 Iter. 3: Coupled cluster CC2 energy : -460.3449893831819963 Iter. 4: Coupled cluster CC2 energy : -460.3449682617689405 Iter. 5: Coupled cluster CC2 energy : -460.3449694538093695 Iter. 6: Coupled cluster CC2 energy : -460.3449698363899074 Iter. 7: Coupled cluster CC2 energy : -460.3449696990765574 Iter. 8: Coupled cluster CC2 energy : -460.3449696963076576 CC2 energy converged to within 0.10D-07 is -460.344969696308 Final 2-norm of the CC vector function: 8.13530069D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0987229167 Total MP2 energy: -460.3441595518 Total CC2 energy: -460.3449696963 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5082899461 13.8312730129 2 0.6123315902 16.6623901656 3 0.6399360346 17.4135453060 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.836679750227233 @@ 1 2 -459.732638106080685 @@ 1 3 -459.705033661754157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8696 % Double Excitation Contribution : 3.1304 % ||T1||/||T2|| : 5.5628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.951951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.041630 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.040845 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.054192 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042582 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.045029 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042582 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.045029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196845 Printed all double excitations greater than 0.035386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8678 % Double Excitation Contribution : 2.1322 % ||T1||/||T2|| : 6.7749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.697389 | | 3 3 | 1 2 | 136 | | 0.697389 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042080 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1366 % Double Excitation Contribution : 2.8634 % ||T1||/||T2|| : 5.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.825957 | | 2 2 | 2 2 | 117 | | -0.334536 | | 3 3 | 2 2 | 137 | | -0.334536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.044775 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.040044 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.040044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033843 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4413206419 12.0089455468 2 0.5627952870 15.3144387868 3 0.5775712596 15.7165134524 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.903649054398159 @@ 1 2 -459.782174409282845 @@ 1 3 -459.767398436751023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2841 % Double Excitation Contribution (+/-): 0.1977 % / 0.5182 % ||T1||/||T2|| : 11.7763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.870833 | | 1 1 | 2 5 | 86 | | 0.392084 | | 1 1 | 4 5 | 88 | | -0.238658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.019411 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018228 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017036 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018228 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5202 % Double Excitation Contribution (+/-): 0.1902 % / 0.2896 % ||T1||/||T2|| : 14.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.683297 | | 3 3 | 1 2 | 136 | | 0.683297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3576 % Double Excitation Contribution (+/-): 0.1824 % / 0.4601 % ||T1||/||T2|| : 12.4360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.325942 | | 1 1 | 2 5 | 86 | | -0.520518 | | 2 2 | 2 2 | 117 | | 0.524430 | | 3 3 | 2 2 | 137 | | 0.524430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005445 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.009921 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005446 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.005834 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004821 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.008663 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007620 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004325 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006214 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004131 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.004431 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005618 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004426 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.008057 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.006369 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010702 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004396 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005140 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.005793 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004718 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004366 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.003980 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.008263 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014598 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.003526 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.003557 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004392 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010178 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012463 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.006349 | | 2 1 2 1 | 3 1 2 5 | 118 85 | (-) 6988 | -0.003579 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004218 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004222 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010096 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005357 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.003317 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005293 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007584 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003731 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004154 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.004677 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.003804 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.003649 | | 2 1 2 1 | 2 4 2 5 | 117 88 | (-) 6874 | 0.003306 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.003754 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.003313 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004027 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004239 | | 2 1 2 1 | 2 7 2 5 | 117 91 | (+) 6877 | -0.003533 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005009 | | 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.003856 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004718 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004366 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.003980 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.008263 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014598 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.003526 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.003557 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004392 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010178 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012463 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.006349 | | 3 1 3 1 | 3 1 2 5 | 138 85 | (-) 9538 | -0.003579 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004218 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004222 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010096 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005357 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.003317 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005293 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007584 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003731 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004154 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.004677 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.003804 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.003649 | | 3 1 3 1 | 2 4 2 5 | 137 88 | (-) 9404 | 0.003306 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.003754 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.003313 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004027 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004239 | | 3 1 3 1 | 2 7 2 5 | 137 91 | (+) 9407 | -0.003533 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005009 | | 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.003856 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007659 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005442 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005442 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004615 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005109 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003395 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005109 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003395 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007659 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004354 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004612 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003408 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.007467 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.010898 | | 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.003351 | | 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.003492 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.005579 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.003761 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004392 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.010898 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004027 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.003351 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005579 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.003968 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.003968 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007552 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007552 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004354 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004612 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003408 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004392 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.010898 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004027 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.003351 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005579 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.007467 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.010898 | | 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.003351 | | 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.003492 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.005579 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.003761 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.003968 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.003968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003206 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3363340902 9.1521161509 2 0.4754687505 12.9381628485 3 0.5685039276 15.4697787980 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.008635606123050 @@ 2 2 -459.869500945852735 @@ 2 3 -459.776465768738433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0036 % Double Excitation Contribution : 2.9964 % ||T1||/||T2|| : 5.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.945737 | | 1 2 | 2 2 | 73 | | 0.207565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.056239 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.046185 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.036132 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.042971 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.036288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2386 % Double Excitation Contribution : 2.7614 % ||T1||/||T2|| : 5.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.215142 | | 1 2 | 2 2 | 73 | | 0.922718 | | 1 2 | 3 2 | 74 | | 0.225620 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.034655 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.054339 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.036379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1609 % Double Excitation Contribution : 2.8391 % ||T1||/||T2|| : 5.8500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.233853 | | 1 2 | 3 2 | 74 | | 0.951936 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067211 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.046925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033699 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3144828383 8.5575133398 2 0.4457543712 12.1295934591 3 0.5531241576 15.0512739677 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.030486858031736 @@ 2 2 -459.899215325067985 @@ 2 3 -459.791845538726761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1603 % Double Excitation Contribution (+/-): 0.2165 % / 0.6232 % ||T1||/||T2|| : 10.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.921057 | | 1 2 | 2 2 | 73 | | 0.306279 | | 1 2 | 4 2 | 75 | | -0.204736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027142 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.019189 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.021167 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.019189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2308 % Double Excitation Contribution (+/-): 0.2065 % / 0.5627 % ||T1||/||T2|| : 11.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.309398 | | 1 2 | 2 2 | 73 | | 0.887585 | | 1 2 | 3 2 | 74 | | 0.293100 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1869 % Double Excitation Contribution (+/-): 0.2129 % / 0.6002 % ||T1||/||T2|| : 11.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.291245 | | 1 2 | 3 2 | 74 | | 0.942902 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.024105 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018035 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3363340902 9.1521161509 2 0.4754687505 12.9381628485 3 0.5685039276 15.4697787980 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.008635606123050 @@ 3 2 -459.869500945852735 @@ 3 3 -459.776465768738433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0036 % Double Excitation Contribution : 2.9964 % ||T1||/||T2|| : 5.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.945737 | | 1 3 | 2 2 | 81 | | 0.207565 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.036132 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.042971 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.036288 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.046185 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.056239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2386 % Double Excitation Contribution : 2.7614 % ||T1||/||T2|| : 5.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.215142 | | 1 3 | 2 2 | 81 | | 0.922718 | | 1 3 | 3 2 | 82 | | 0.225620 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.036379 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.054339 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.034655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1609 % Double Excitation Contribution : 2.8391 % ||T1||/||T2|| : 5.8500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.233853 | | 1 3 | 3 2 | 82 | | 0.951936 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.046925 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033699 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3144828383 8.5575133398 2 0.4457543712 12.1295934591 3 0.5531241576 15.0512739677 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.030486858031736 @@ 3 2 -459.899215325067985 @@ 3 3 -459.791845538726761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1603 % Double Excitation Contribution (+/-): 0.2165 % / 0.6232 % ||T1||/||T2|| : 10.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.921057 | | 1 3 | 2 2 | 81 | | 0.306279 | | 1 3 | 4 2 | 83 | | -0.204736 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.019189 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.021167 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027142 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.019189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2308 % Double Excitation Contribution (+/-): 0.2065 % / 0.5627 % ||T1||/||T2|| : 11.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.309398 | | 1 3 | 2 2 | 81 | | 0.887585 | | 1 3 | 3 2 | 82 | | 0.293100 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1869 % Double Excitation Contribution (+/-): 0.2129 % / 0.6002 % ||T1||/||T2|| : 11.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.291245 | | 1 3 | 3 2 | 82 | | 0.942902 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023044 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.024105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018035 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6123316659 16.6623922234 2 0.6150861949 16.7373467722 3 0.6497885014 17.6816445667 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.732638030456769 @@ 4 2 -459.729883501387746 @@ 4 3 -459.695181194910163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4549 % Double Excitation Contribution : 2.5451 % ||T1||/||T2|| : 6.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695924 | | 3 2 | 1 2 | 31 | | 0.695908 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044914 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039064 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044916 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5817 % Double Excitation Contribution : 2.4183 % ||T1||/||T2|| : 6.3522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695430 | | 3 2 | 1 2 | 31 | | -0.695422 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036700 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036700 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036701 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7572 % Double Excitation Contribution : 2.2428 % ||T1||/||T2|| : 6.6020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.695565 | | 3 2 | 2 2 | 32 | | -0.695576 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.030606 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.030606 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.030604 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.030605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029952 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5926134622 16.1258326091 2 0.6168215399 16.7845679113 3 0.6200077063 16.8712679102 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.752356234064280 @@ 4 2 -459.728148156404984 @@ 4 3 -459.724961989975100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3372 % Double Excitation Contribution (+/-): 0.1696 % / 0.4932 % ||T1||/||T2|| : 12.2420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.698770 | | 3 2 | 1 2 | 31 | | 0.698770 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016929 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2311 % Double Excitation Contribution (+/-): 0.1709 % / 0.5980 % ||T1||/||T2|| : 11.3599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.701312 | | 3 2 | 1 2 | 31 | | 0.701313 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021506 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4549 % Double Excitation Contribution (+/-): 0.1308 % / 0.4143 % ||T1||/||T2|| : 13.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.696217 | | 3 2 | 2 2 | 32 | | 0.696209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004217 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004217 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005558 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005558 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005101 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.007786 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005378 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014192 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003232 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004265 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003357 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.004159 | | 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.003423 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003552 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.005139 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006973 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005378 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014192 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003552 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.005140 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003232 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006973 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005101 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.007787 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004266 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003357 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.004159 | | 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | -0.003423 | | 1 1 3 2 | 4 5 2 1 | 83 55 | (-) 5483 | -0.004707 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003354 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004549 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003353 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.004706 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.004246 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.003410 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.004214 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.004707 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.004092 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.004246 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.003410 | | 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.004136 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | 0.004443 | | 1 1 3 2 | 4 13 2 2 | 83 84 | (-) 8383 | -0.003511 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004549 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.003529 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.004136 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | -0.004690 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | 0.004443 | | 1 1 3 2 | 15 20 1 2 | 73 91 | (+) 9073 | 0.004793 | | 1 1 3 2 | 18 20 1 2 | 76 91 | (-) 9076 | 0.003511 | | 1 1 3 2 | 19 20 1 2 | 77 91 | (+) 9077 | 0.003292 | | 1 1 3 2 | 18 20 2 2 | 97 91 | (-) 9097 | -0.004707 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.004044 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006507 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008373 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.005830 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.003592 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.004549 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004217 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005306 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005853 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005519 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003276 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004045 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.002960 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007198 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003258 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004188 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.003464 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.005154 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.004120 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.003761 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.003258 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.003161 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.003381 | | 3 1 2 1 | 1 14 2 4 | 31 77 | (+) 14591 | 0.003132 | | 3 1 2 1 | 1 14 2 4 | 31 77 | (-) 14591 | 0.004364 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | 0.003721 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.006992 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004342 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003165 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003773 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005308 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.003783 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003982 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005572 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.009759 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004002 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003091 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004113 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.004227 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.006639 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005270 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007300 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003365 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004099 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003767 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006076 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003009 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.002960 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003982 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005572 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.004044 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006507 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008373 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.005829 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.003592 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.003783 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007198 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003258 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004188 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.003465 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.005154 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.004120 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.003761 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.003258 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.003161 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.003382 | | 2 2 3 2 | 1 10 2 2 | 51 125 | (+) 17491 | -0.003132 | | 2 2 3 2 | 1 10 2 2 | 51 125 | (-) 17491 | -0.004364 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005308 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.004549 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004218 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005853 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.004227 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.006639 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005270 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007300 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003365 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004099 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003767 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006076 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004045 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.009759 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004002 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003091 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004113 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | 0.003721 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005307 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.006992 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004342 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003165 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003009 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005519 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003276 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3449696963076576 Iter. 1: Coupled cluster CCSD energy : -460.3580702529990276 Iter. 2: Coupled cluster CCSD energy : -460.3622554382356498 Iter. 3: Coupled cluster CCSD energy : -460.3621893649955723 Iter. 4: Coupled cluster CCSD energy : -460.3621914276285452 Iter. 5: Coupled cluster CCSD energy : -460.3621949768009358 Iter. 6: Coupled cluster CCSD energy : -460.3621947988722241 Iter. 7: Coupled cluster CCSD energy : -460.3621949788143866 Iter. 8: Coupled cluster CCSD energy : -460.3621949786177652 CCSD energy converged to within 0.10D-07 is -460.362194978618 Final 2-norm of the CC vector function: 1.85549875D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3449696963 Total CCSD energy: -460.3621949786 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5042486441 13.7213035910 2 0.6071067968 16.5202163035 3 0.6331707982 17.2294538603 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.857946334551968 @@ 1 2 -459.755088181843121 @@ 1 3 -459.729024180418605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5250 % Double Excitation Contribution : 4.4750 % ||T1||/||T2|| : 4.6202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.942688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.046315 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.046956 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.062114 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.045275 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.044742 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.045275 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.044742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7131 % Double Excitation Contribution : 3.2869 % ||T1||/||T2|| : 5.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692968 | | 3 3 | 1 2 | 136 | | 0.692968 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052031 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4874 % Double Excitation Contribution : 4.5126 % ||T1||/||T2|| : 4.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.816050 | | 2 2 | 2 2 | 117 | | -0.330184 | | 3 3 | 2 2 | 137 | | -0.330184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.055795 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044852 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042486 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4374920684 11.9047647630 2 0.5609485097 15.2641854186 3 0.5739254893 15.6173069972 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.924702910183044 @@ 1 2 -459.801246468949273 @@ 1 3 -459.788269489317202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0152 % Double Excitation Contribution (+/-): 0.1981 % / 0.7867 % ||T1||/||T2|| : 10.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.867765 | | 1 1 | 2 5 | 86 | | 0.394487 | | 1 1 | 4 5 | 88 | | -0.241571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022804 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.020096 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.020096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3516 % Double Excitation Contribution (+/-): 0.2320 % / 0.4164 % ||T1||/||T2|| : 12.3782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.679999 | | 3 3 | 1 2 | 136 | | 0.679999 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1228 % Double Excitation Contribution (+/-): 0.1850 % / 0.6922 % ||T1||/||T2|| : 10.6302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.330606 | | 1 1 | 2 5 | 86 | | -0.530459 | | 2 2 | 2 2 | 117 | | 0.512179 | | 3 3 | 2 2 | 137 | | 0.512179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005099 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.009163 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.005708 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.005605 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006506 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.011809 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.008889 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004221 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.008786 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005193 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.006044 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.007206 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003754 | | 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004011 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.004902 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.008880 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.007264 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.012290 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004306 | | 1 1 1 1 | 6 2 5 5 | 90 86 | (-) 4091 | -0.003922 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.006667 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.006486 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004225 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.003775 | | 2 1 2 1 | 3 1 2 4 | 118 64 | (-) 6967 | 0.003767 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005202 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007480 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018063 | | 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004186 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004222 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004085 | | 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | 0.004329 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009969 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.014495 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007350 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004896 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.005133 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010669 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005338 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.005391 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005140 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009870 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004396 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005482 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.006371 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004153 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004483 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003798 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005444 | | 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.003925 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004225 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.003775 | | 3 1 3 1 | 3 1 2 4 | 138 64 | (-) 9517 | 0.003767 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005202 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007480 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018063 | | 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004186 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004222 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004085 | | 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | 0.004329 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009969 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.014495 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007350 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004896 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.005133 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010669 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005338 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.005391 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005140 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009870 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004396 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005482 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.006371 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004153 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004483 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003798 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005444 | | 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.003925 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009578 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.005058 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005908 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005908 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005371 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.004613 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.004613 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009578 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004770 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003811 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005421 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004428 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009920 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.013640 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004515 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.003883 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004147 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004002 | | 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.004218 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.006749 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.005707 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004085 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.013640 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004483 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004147 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006749 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.003895 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006743 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.003895 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006743 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007742 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007742 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004770 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003811 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005421 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004428 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004085 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.013640 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004483 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004147 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006749 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009920 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.013640 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004515 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.003883 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004147 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004002 | | 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.004218 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.006749 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.005707 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.003895 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006743 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.003895 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.003746 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3335530526 9.0764402693 2 0.4714878775 12.8298377856 3 0.5635540805 15.3350866068 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.028641925997249 @@ 2 2 -459.890707101094677 @@ 2 3 -459.798640898146175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8875 % Double Excitation Contribution : 4.1125 % ||T1||/||T2|| : 4.8287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.936338 | | 1 2 | 2 2 | 73 | | 0.218666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.061779 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.045516 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.048042 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.049900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0939 % Double Excitation Contribution : 3.9061 % ||T1||/||T2|| : 4.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.227751 | | 1 2 | 2 2 | 73 | | 0.911305 | | 1 2 | 3 2 | 74 | | 0.233774 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.045365 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.064344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8767 % Double Excitation Contribution : 4.1233 % ||T1||/||T2|| : 4.8221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.241695 | | 1 2 | 3 2 | 74 | | 0.942770 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081193 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3123212593 8.4986937837 2 0.4430874796 12.0570236464 3 0.5492764884 14.9465735632 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.049873719321397 @@ 2 2 -459.919107499005463 @@ 2 3 -459.812918490223637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9350 % Double Excitation Contribution (+/-): 0.1971 % / 0.8678 % ||T1||/||T2|| : 9.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.916390 | | 1 2 | 2 2 | 73 | | 0.314028 | | 1 2 | 4 2 | 75 | | -0.208403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030412 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.021489 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.022419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0223 % Double Excitation Contribution (+/-): 0.1915 % / 0.7862 % ||T1||/||T2|| : 10.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.315935 | | 1 2 | 2 2 | 73 | | 0.882043 | | 1 2 | 3 2 | 74 | | 0.299949 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.021058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9150 % Double Excitation Contribution (+/-): 0.2044 % / 0.8806 % ||T1||/||T2|| : 9.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.297557 | | 1 2 | 3 2 | 74 | | 0.939377 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.028980 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020833 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3335530526 9.0764402693 2 0.4714878775 12.8298377856 3 0.5635540805 15.3350866068 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.028641925997249 @@ 3 2 -459.890707101094677 @@ 3 3 -459.798640898146175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8875 % Double Excitation Contribution : 4.1125 % ||T1||/||T2|| : 4.8287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.936338 | | 1 3 | 2 2 | 81 | | 0.218666 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.048042 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.049900 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.045516 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.061779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0939 % Double Excitation Contribution : 3.9061 % ||T1||/||T2|| : 4.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.227751 | | 1 3 | 2 2 | 81 | | 0.911305 | | 1 3 | 3 2 | 82 | | 0.233774 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.064344 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.045365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8767 % Double Excitation Contribution : 4.1233 % ||T1||/||T2|| : 4.8221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.241695 | | 1 3 | 3 2 | 82 | | 0.942770 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051655 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3123212593 8.4986937837 2 0.4430874796 12.0570236464 3 0.5492764884 14.9465735632 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.049873719321397 @@ 3 2 -459.919107499005463 @@ 3 3 -459.812918490223637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9350 % Double Excitation Contribution (+/-): 0.1971 % / 0.8678 % ||T1||/||T2|| : 9.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.916390 | | 1 3 | 2 2 | 81 | | 0.314028 | | 1 3 | 4 2 | 83 | | -0.208403 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.022419 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.021489 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0223 % Double Excitation Contribution (+/-): 0.1915 % / 0.7862 % ||T1||/||T2|| : 10.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.315935 | | 1 3 | 2 2 | 81 | | 0.882043 | | 1 3 | 3 2 | 82 | | 0.299949 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.021058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9150 % Double Excitation Contribution (+/-): 0.2044 % / 0.8806 % ||T1||/||T2|| : 9.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.297557 | | 1 3 | 3 2 | 82 | | 0.939377 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026689 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.028980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020833 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6071067277 16.5202144234 2 0.6094695104 16.5845090122 3 0.6423264453 17.4785916901 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.755088250937717 @@ 4 2 -459.752725468200424 @@ 4 3 -459.719868533361307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0887 % Double Excitation Contribution : 3.9113 % ||T1||/||T2|| : 4.9565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690728 | | 3 2 | 1 2 | 31 | | 0.690728 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057264 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046461 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057264 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2611 % Double Excitation Contribution : 3.7389 % ||T1||/||T2|| : 5.0740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690353 | | 3 2 | 1 2 | 31 | | -0.690353 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.043965 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.043965 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.043965 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196225 Printed all double excitations greater than 0.038673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3379 % Double Excitation Contribution : 3.6621 % ||T1||/||T2|| : 5.1290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690040 | | 3 2 | 2 2 | 32 | | -0.690040 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.038454 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.038454 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.038454 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.038454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038273 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5891438395 16.0314193720 2 0.6105038894 16.6126558974 3 0.6154739309 16.7478976048 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.773051139101881 @@ 4 2 -459.751691089173221 @@ 4 3 -459.746721047724577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0891 % Double Excitation Contribution (+/-): 0.1632 % / 0.7476 % ||T1||/||T2|| : 10.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697479 | | 3 2 | 1 2 | 31 | | 0.697479 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020482 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8585 % Double Excitation Contribution (+/-): 0.1732 % / 0.9684 % ||T1||/||T2|| : 9.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.699533 | | 3 2 | 1 2 | 31 | | 0.699533 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027230 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1918 % Double Excitation Contribution (+/-): 0.1273 % / 0.6809 % ||T1||/||T2|| : 11.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.695276 | | 3 2 | 2 2 | 32 | | 0.695276 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019423 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017980 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3621949786177652 Iter. 1: Coupled cluster CC3 energy : -460.3701907467909678 Iter. 2: Coupled cluster CC3 energy : -460.3705501637240900 Iter. 3: Coupled cluster CC3 energy : -460.3706596498429917 Iter. 4: Coupled cluster CC3 energy : -460.3706639734095347 Iter. 5: Coupled cluster CC3 energy : -460.3706625199226892 Iter. 6: Coupled cluster CC3 energy : -460.3706625594010688 Iter. 7: Coupled cluster CC3 energy : -460.3706625927720211 Iter. 8: Coupled cluster CC3 energy : -460.3706625720788566 Iter. 9: Coupled cluster CC3 energy : -460.3706625720143393 CC3 energy converged to within 0.10D-07 is -460.370662572014 Final 2-norm of the CC vector function: 1.25190327D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3621949786 Total CC3 energy: -460.3706625720 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.633171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5018816804 13.6568952332 2 0.6051635453 16.4673377412 3 0.6316395571 17.1877866696 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.868780891618030 @@ 1 2 -459.765499026709165 @@ 1 3 -459.739023014946611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5497 % Double Excitation Contribution : 5.4503 % ||T1||/||T2|| : 4.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050357 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.055147 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068845 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047112 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049557 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052926 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049557 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.194473 Printed all double excitations greater than 0.046692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1423 % Double Excitation Contribution : 3.8577 % ||T1||/||T2|| : 4.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691002 | | 3 3 | 1 2 | 136 | | 0.691002 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056380 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6538 % Double Excitation Contribution : 5.3462 % ||T1||/||T2|| : 4.2077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.814288 | | 2 2 | 2 2 | 117 | | -0.326059 | | 3 3 | 2 2 | 137 | | -0.326059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.060244 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048510 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.194580 Printed all double excitations greater than 0.046244 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= 0.631640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501882 13.656913 2 0.605165 16.467366 3 0.631641 17.187821 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 -459.739021756127897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5497 % Double Excitation Contribution : 5.4503 % ||T1||/||T2|| : 4.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050357 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.055147 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068845 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047112 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049557 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052926 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049557 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.194473 Printed all double excitations greater than 0.046692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1423 % Double Excitation Contribution : 3.8577 % ||T1||/||T2|| : 4.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691002 | | 3 3 | 1 2 | 136 | | 0.691002 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056380 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196104 Printed all double excitations greater than 0.039282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6538 % Double Excitation Contribution : 5.3462 % ||T1||/||T2|| : 4.2077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.814289 | | 2 2 | 2 2 | 117 | | -0.326060 | | 3 3 | 2 2 | 137 | | -0.326060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.060244 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.048510 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.048510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.194580 Printed all double excitations greater than 0.046244 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= 0.605165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501915 13.657793 2 0.605198 16.468286 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.765464164990874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5592 % Double Excitation Contribution : 5.4408 % ||T1||/||T2|| : 4.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050315 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.055064 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068771 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.047082 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049510 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052834 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049510 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1476 % Double Excitation Contribution : 3.8524 % ||T1||/||T2|| : 4.9958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691021 | | 3 3 | 1 2 | 136 | | 0.691021 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056333 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039255 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502033 13.661003 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502033 13.661002 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.868629987190900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6017 % Double Excitation Contribution : 5.3983 % ||T1||/||T2|| : 4.1862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.938501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | 0.050165 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.054674 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.068510 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | -0.046885 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049365 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.052446 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049365 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.052446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046469 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.573925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4367509831 11.8845988057 2 0.5602574042 15.2453794825 3 0.5732523307 15.5989894199 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.933911588895853 @@ 1 2 -459.810405167802116 @@ 1 3 -459.797410241316641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8328 % Double Excitation Contribution (+/-): 0.2358 % / 0.9315 % ||T1||/||T2|| : 9.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.868117 | | 1 1 | 2 5 | 86 | | 0.392049 | | 1 1 | 4 5 | 88 | | -0.240822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024934 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021910 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2572 % Double Excitation Contribution (+/-): 0.2725 % / 0.4704 % ||T1||/||T2|| : 11.5593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.679379 | | 3 3 | 1 2 | 136 | | 0.679379 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9680 % Double Excitation Contribution (+/-): 0.2191 % / 0.8129 % ||T1||/||T2|| : 9.7926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.335148 | | 1 1 | 2 5 | 86 | | -0.550559 | | 2 2 | 2 2 | 117 | | 0.496944 | | 3 3 | 2 2 | 137 | | 0.496944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005835 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.010414 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006348 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.006279 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006789 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.013555 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.009942 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004691 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.009758 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005584 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.006431 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.008022 | | 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004396 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.006516 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010249 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.008285 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.013866 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004982 | | 1 1 1 1 | 6 2 5 5 | 90 86 | (-) 4091 | -0.004154 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.007068 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.006885 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004588 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004389 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005193 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.008322 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.019851 | | 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004386 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004432 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004207 | | 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | 0.004584 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.012222 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017229 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008806 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005217 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.006115 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012524 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006096 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.006235 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005553 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.010305 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004776 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005506 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.007286 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004351 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.005049 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004140 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005784 | | 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.004157 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004588 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004389 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005193 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.008322 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.019851 | | 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004386 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004432 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004207 | | 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | 0.004584 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.012222 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017229 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008806 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005217 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.006115 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012524 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006096 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.006235 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005553 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.010305 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004776 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005506 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.007286 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004351 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.005049 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004140 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005784 | | 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.004157 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010010 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.006033 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006388 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006388 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005875 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.004857 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.004857 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010010 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004822 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005742 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004467 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010766 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014076 | | 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.004225 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005251 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004396 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004190 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004099 | | 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.004235 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.006618 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.006008 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004207 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014076 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.005049 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.004225 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004190 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006618 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004811 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.008030 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004077 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004811 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.008030 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004077 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007687 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007687 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004822 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005742 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004467 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004207 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014076 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.005049 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.004225 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004190 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006618 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010766 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014076 | | 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004225 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005251 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004396 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004190 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004099 | | 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.004235 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.006618 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.006008 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004811 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.008030 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004077 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004811 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.008030 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.004064 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= 0.573252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436751 11.884591 2 0.560257 15.245381 3 0.573252 15.598988 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 -459.797410290822597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.2358 % / 0.9315 % ||T1||/||T2|| : 9.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.868118 | | 1 1 | 2 5 | 86 | | 0.392048 | | 1 1 | 4 5 | 88 | | -0.240822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024934 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021910 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2572 % Double Excitation Contribution (+/-): 0.2725 % / 0.4704 % ||T1||/||T2|| : 11.5593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.679379 | | 3 3 | 1 2 | 136 | | 0.679379 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9680 % Double Excitation Contribution (+/-): 0.2191 % / 0.8129 % ||T1||/||T2|| : 9.7926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.335147 | | 1 1 | 2 5 | 86 | | -0.550560 | | 2 2 | 2 2 | 117 | | 0.496944 | | 3 3 | 2 2 | 137 | | 0.496944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005835 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.010414 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006348 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | -0.006279 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006789 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | -0.013555 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.009942 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004691 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.009758 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.005584 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | 0.006431 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.008022 | | 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004396 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.006516 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010249 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | -0.008285 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.013866 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004982 | | 1 1 1 1 | 6 2 5 5 | 90 86 | (-) 4091 | -0.004154 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.007068 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.006885 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004588 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004389 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005193 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.008322 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.019851 | | 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004386 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004432 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004207 | | 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | 0.004584 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.012222 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017229 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008806 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005217 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.006115 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012524 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006096 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.006235 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005553 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.010305 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004776 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005506 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.007286 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004351 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.005049 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004140 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005784 | | 2 1 2 1 | 2 9 2 5 | 117 93 | (+) 6879 | -0.004157 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004588 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004389 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005193 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.008322 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.019851 | | 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004386 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004432 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004207 | | 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | 0.004584 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.012222 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017229 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008806 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005217 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.006115 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012524 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006096 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.006235 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005553 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.010305 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004776 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005506 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.007286 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004351 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.005049 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004140 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005784 | | 3 1 3 1 | 2 9 2 5 | 137 93 | (+) 9409 | -0.004157 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010010 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.006033 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006388 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006388 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005875 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.004857 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.004857 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010010 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004822 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005742 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004467 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010766 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014076 | | 1 2 2 1 | 5 1 2 5 | 76 41 | (-) 13476 | -0.004225 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005251 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004396 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004190 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004099 | | 1 2 2 1 | 9 2 2 5 | 80 42 | (-) 13787 | -0.004235 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.006618 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | -0.006008 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004207 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014076 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.005049 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | 0.004225 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004190 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006618 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.004811 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.008030 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | -0.004077 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.004811 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.008030 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | 0.004077 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.007687 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | 0.007687 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004822 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005742 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004467 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004207 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014076 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.005049 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | 0.004225 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004190 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006618 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010766 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014076 | | 1 3 3 1 | 5 1 2 5 | 84 41 | (-) 19162 | 0.004225 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005251 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004396 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004190 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004099 | | 1 3 3 1 | 9 2 2 5 | 88 42 | (-) 19505 | -0.004235 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.006618 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | -0.006008 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.004811 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.008030 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | -0.004077 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.004811 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.008030 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | 0.004077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.004064 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= 0.560257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436745 11.884440 2 0.560259 15.245418 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 -459.810403751880472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.2358 % / 0.9315 % ||T1||/||T2|| : 9.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.868118 | | 1 1 | 2 5 | 86 | | 0.392048 | | 1 1 | 4 5 | 88 | | -0.240822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024934 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021910 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2572 % Double Excitation Contribution (+/-): 0.2725 % / 0.4704 % ||T1||/||T2|| : 11.5593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.679379 | | 3 3 | 1 2 | 136 | | 0.679379 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017238 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436849 11.887279 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436850 11.887280 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.933813065006746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8417 % Double Excitation Contribution (+/-): 0.2339 % / 0.9244 % ||T1||/||T2|| : 9.2376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.868187 | | 1 1 | 2 5 | 86 | | 0.392013 | | 1 1 | 4 5 | 88 | | -0.240830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.024836 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.021833 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.021833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021525 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.563554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3310972769 9.0096152132 2 0.4697758698 12.7832516867 3 0.5612542135 15.2725040443 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.039565295093553 @@ 2 2 -459.900886702176479 @@ 2 3 -459.809408358467010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1062 % Double Excitation Contribution : 4.8938 % ||T1||/||T2|| : 4.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931788 | | 1 2 | 2 2 | 73 | | 0.220363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.069197 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053400 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052177 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.060171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4530 % Double Excitation Contribution : 4.5470 % ||T1||/||T2|| : 4.5817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.226265 | | 1 2 | 2 2 | 73 | | 0.908460 | | 1 2 | 3 2 | 74 | | 0.233359 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.049182 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071447 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1470 % Double Excitation Contribution : 4.8530 % ||T1||/||T2|| : 4.4279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.242639 | | 1 2 | 3 2 | 74 | | 0.938710 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088678 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044059 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= 0.561254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331099 9.009660 2 0.469777 12.783292 3 0.561256 15.272547 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 -459.809406784124405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1062 % Double Excitation Contribution : 4.8938 % ||T1||/||T2|| : 4.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931789 | | 1 2 | 2 2 | 73 | | 0.220355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.069198 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053401 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052177 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.060172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4530 % Double Excitation Contribution : 4.5470 % ||T1||/||T2|| : 4.5817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.226256 | | 1 2 | 2 2 | 73 | | 0.908463 | | 1 2 | 3 2 | 74 | | 0.233357 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.049182 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071447 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1470 % Double Excitation Contribution : 4.8530 % ||T1||/||T2|| : 4.4279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.242634 | | 1 2 | 3 2 | 74 | | 0.938711 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088678 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.058460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044059 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= 0.469777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331211 9.012716 2 0.469874 12.785917 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.900788744494093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1346 % Double Excitation Contribution : 4.8654 % ||T1||/||T2|| : 4.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.931994 | | 1 2 | 2 2 | 73 | | 0.220178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.068874 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.053056 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.052050 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.059776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4758 % Double Excitation Contribution : 4.5242 % ||T1||/||T2|| : 4.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.226167 | | 1 2 | 2 2 | 73 | | 0.908608 | | 1 2 | 3 2 | 74 | | 0.233357 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.049082 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.071179 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042541 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331373 9.017121 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331373 9.017118 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.039289580358854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1732 % Double Excitation Contribution : 4.8268 % ||T1||/||T2|| : 4.4405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.932254 | | 1 2 | 2 2 | 73 | | 0.219979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.068448 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.052595 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.051874 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.059201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043940 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.549276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3107114304 8.4548881099 2 0.4420327608 12.0283232876 3 0.5475093004 14.8984859312 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.059951141655745 @@ 2 2 -459.928629811211636 @@ 2 3 -459.823153271634908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7295 % Double Excitation Contribution (+/-): 0.2404 % / 1.0301 % ||T1||/||T2|| : 8.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915613 | | 1 2 | 2 2 | 73 | | 0.313201 | | 1 2 | 4 2 | 75 | | -0.208569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034350 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025160 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.2368 % / 0.9243 % ||T1||/||T2|| : 9.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.313320 | | 1 2 | 2 2 | 73 | | 0.882647 | | 1 2 | 3 2 | 74 | | 0.298328 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6968 % Double Excitation Contribution (+/-): 0.2496 % / 1.0536 % ||T1||/||T2|| : 8.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.297497 | | 1 2 | 3 2 | 74 | | 0.938330 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.023241 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031927 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022832 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= 0.547509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310711 8.454870 2 0.442032 12.028305 3 0.547509 14.898472 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.823153783386942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7295 % Double Excitation Contribution (+/-): 0.2404 % / 1.0301 % ||T1||/||T2|| : 8.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915616 | | 1 2 | 2 2 | 73 | | 0.313193 | | 1 2 | 4 2 | 75 | | -0.208569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034350 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025160 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.2368 % / 0.9243 % ||T1||/||T2|| : 9.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.313309 | | 1 2 | 2 2 | 73 | | 0.882651 | | 1 2 | 3 2 | 74 | | 0.298326 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6968 % Double Excitation Contribution (+/-): 0.2496 % / 1.0536 % ||T1||/||T2|| : 8.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.297493 | | 1 2 | 3 2 | 74 | | 0.938331 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.023241 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031927 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.030142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022832 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= 0.442032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310816 8.457735 2 0.442116 12.030592 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.928546427904223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7380 % Double Excitation Contribution (+/-): 0.2385 % / 1.0235 % ||T1||/||T2|| : 8.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915724 | | 1 2 | 2 2 | 73 | | 0.313051 | | 1 2 | 4 2 | 75 | | -0.208517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034163 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024984 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.2347 % / 0.9186 % ||T1||/||T2|| : 9.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.313229 | | 1 2 | 2 2 | 73 | | 0.882722 | | 1 2 | 3 2 | 74 | | 0.298323 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021479 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310942 8.461157 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310942 8.461158 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.059720737615521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.2365 % / 1.0160 % ||T1||/||T2|| : 8.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915837 | | 1 2 | 2 2 | 73 | | 0.312905 | | 1 2 | 4 2 | 75 | | -0.208477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033958 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024792 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.026519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.563554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3310972769 9.0096152132 2 0.4697758698 12.7832516867 3 0.5612542135 15.2725040443 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.039565295093553 @@ 3 2 -459.900886702176479 @@ 3 3 -459.809408358467010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1062 % Double Excitation Contribution : 4.8938 % ||T1||/||T2|| : 4.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931788 | | 1 3 | 2 2 | 81 | | 0.220363 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052177 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.060171 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053400 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.069197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4530 % Double Excitation Contribution : 4.5470 % ||T1||/||T2|| : 4.5817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.226265 | | 1 3 | 2 2 | 81 | | 0.908460 | | 1 3 | 3 2 | 82 | | 0.233359 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042946 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071447 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.049182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1470 % Double Excitation Contribution : 4.8530 % ||T1||/||T2|| : 4.4279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.242639 | | 1 3 | 3 2 | 82 | | 0.938710 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058460 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044059 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= 0.561254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331099 9.009660 2 0.469777 12.783292 3 0.561256 15.272547 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 -459.809406784124405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1062 % Double Excitation Contribution : 4.8938 % ||T1||/||T2|| : 4.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931789 | | 1 3 | 2 2 | 81 | | 0.220355 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052177 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.060172 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053401 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.069198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4530 % Double Excitation Contribution : 4.5470 % ||T1||/||T2|| : 4.5817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.226256 | | 1 3 | 2 2 | 81 | | 0.908463 | | 1 3 | 3 2 | 82 | | 0.233357 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042946 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071447 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.049182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1470 % Double Excitation Contribution : 4.8530 % ||T1||/||T2|| : 4.4279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.242634 | | 1 3 | 3 2 | 82 | | 0.938711 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.058460 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044059 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= 0.469777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331211 9.012716 2 0.469874 12.785917 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.900788744494093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1346 % Double Excitation Contribution : 4.8654 % ||T1||/||T2|| : 4.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.931994 | | 1 3 | 2 2 | 81 | | 0.220178 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.052050 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.059776 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.053056 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.068874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4758 % Double Excitation Contribution : 4.5242 % ||T1||/||T2|| : 4.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.226167 | | 1 3 | 2 2 | 81 | | 0.908608 | | 1 3 | 3 2 | 82 | | 0.233357 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042730 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.071179 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.049082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042541 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331373 9.017121 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331373 9.017118 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.039289580358854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1732 % Double Excitation Contribution : 4.8268 % ||T1||/||T2|| : 4.4405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.932254 | | 1 3 | 2 2 | 81 | | 0.219979 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.051874 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.059201 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.052595 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.068448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043940 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.549276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3107114304 8.4548881099 2 0.4420327608 12.0283232876 3 0.5475093004 14.8984859312 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.059951141655745 @@ 3 2 -459.928629811211636 @@ 3 3 -459.823153271634908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7295 % Double Excitation Contribution (+/-): 0.2404 % / 1.0301 % ||T1||/||T2|| : 8.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915613 | | 1 3 | 2 2 | 81 | | 0.313201 | | 1 3 | 4 2 | 83 | | -0.208569 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026959 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025160 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.2368 % / 0.9243 % ||T1||/||T2|| : 9.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.313320 | | 1 3 | 2 2 | 81 | | 0.882647 | | 1 3 | 3 2 | 82 | | 0.298328 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6968 % Double Excitation Contribution (+/-): 0.2496 % / 1.0536 % ||T1||/||T2|| : 8.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.297497 | | 1 3 | 3 2 | 82 | | 0.938330 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.023241 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030142 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022832 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= 0.547509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310711 8.454870 2 0.442032 12.028305 3 0.547509 14.898472 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.823153783386942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7295 % Double Excitation Contribution (+/-): 0.2404 % / 1.0301 % ||T1||/||T2|| : 8.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915616 | | 1 3 | 2 2 | 81 | | 0.313193 | | 1 3 | 4 2 | 83 | | -0.208569 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026959 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025160 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.2368 % / 0.9243 % ||T1||/||T2|| : 9.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.313309 | | 1 3 | 2 2 | 81 | | 0.882651 | | 1 3 | 3 2 | 82 | | 0.298326 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6968 % Double Excitation Contribution (+/-): 0.2496 % / 1.0536 % ||T1||/||T2|| : 8.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.297493 | | 1 3 | 3 2 | 82 | | 0.938331 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.023241 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.030142 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022832 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= 0.442032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310816 8.457735 2 0.442116 12.030592 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.928546427904223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7380 % Double Excitation Contribution (+/-): 0.2385 % / 1.0235 % ||T1||/||T2|| : 8.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915724 | | 1 3 | 2 2 | 81 | | 0.313051 | | 1 3 | 4 2 | 83 | | -0.208517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026755 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024984 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8467 % Double Excitation Contribution (+/-): 0.2347 % / 0.9186 % ||T1||/||T2|| : 9.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.313229 | | 1 3 | 2 2 | 81 | | 0.882722 | | 1 3 | 3 2 | 82 | | 0.298323 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021479 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310942 8.461157 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310942 8.461158 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.059720737615521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.2365 % / 1.0160 % ||T1||/||T2|| : 8.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915837 | | 1 3 | 2 2 | 81 | | 0.312905 | | 1 3 | 4 2 | 83 | | -0.208477 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.026519 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024792 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.642326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6051526680 16.4670417546 2 0.6076512978 16.5350329302 3 0.6416320355 17.4596958383 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.765509904016540 @@ 4 2 -459.763011274212488 @@ 4 3 -459.729030536554205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4132 % Double Excitation Contribution : 4.5868 % ||T1||/||T2|| : 4.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688377 | | 3 2 | 1 2 | 31 | | 0.688377 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060752 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051612 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060752 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6407 % Double Excitation Contribution : 4.3593 % ||T1||/||T2|| : 4.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688255 | | 3 2 | 1 2 | 31 | | -0.688255 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049117 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049117 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049117 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9188 % Double Excitation Contribution : 4.0812 % ||T1||/||T2|| : 4.8480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.688643 | | 3 2 | 2 2 | 32 | | -0.688643 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.040441 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.040441 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.040441 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.040441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040404 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= 0.641632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605153 16.467059 2 0.607652 16.535046 3 0.641633 17.459710 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 -459.729029998085196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4132 % Double Excitation Contribution : 4.5868 % ||T1||/||T2|| : 4.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688377 | | 3 2 | 1 2 | 31 | | 0.688377 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060752 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051612 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060752 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6407 % Double Excitation Contribution : 4.3593 % ||T1||/||T2|| : 4.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688255 | | 3 2 | 1 2 | 31 | | -0.688255 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049117 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049117 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049117 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9188 % Double Excitation Contribution : 4.0812 % ||T1||/||T2|| : 4.8480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.688643 | | 3 2 | 2 2 | 32 | | -0.688643 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.040441 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.040441 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.040441 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.040441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040404 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= 0.607652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605196 16.468216 2 0.607687 16.535996 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.762975886426261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4213 % Double Excitation Contribution : 4.5787 % ||T1||/||T2|| : 4.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688406 | | 3 2 | 1 2 | 31 | | 0.688406 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060701 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051546 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060701 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6476 % Double Excitation Contribution : 4.3524 % ||T1||/||T2|| : 4.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688280 | | 3 2 | 1 2 | 31 | | -0.688280 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049061 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049061 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049061 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041725 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605198 16.468274 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 -459.765464604825581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4213 % Double Excitation Contribution : 4.5787 % ||T1||/||T2|| : 4.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688406 | | 3 2 | 1 2 | 31 | | 0.688406 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060701 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051546 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060701 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.615474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5876819510 15.9916393620 2 0.6089902876 16.5714686970 3 0.6152538034 16.7419076316 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.782980621011006 @@ 4 2 -459.761672284379927 @@ 4 3 -459.755408768591735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9346 % Double Excitation Contribution (+/-): 0.1899 % / 0.8755 % ||T1||/||T2|| : 9.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697554 | | 3 2 | 1 2 | 31 | | 0.697554 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023072 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.2119 % / 1.1509 % ||T1||/||T2|| : 8.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.698825 | | 3 2 | 1 2 | 31 | | 0.698825 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029155 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0881 % Double Excitation Contribution (+/-): 0.1467 % / 0.7652 % ||T1||/||T2|| : 10.4242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.695086 | | 3 2 | 2 2 | 32 | | 0.695086 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020455 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019098 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= 0.615254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587682 15.991640 2 0.608990 16.571468 3 0.615254 16.741909 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 -459.755408712442602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9346 % Double Excitation Contribution (+/-): 0.1899 % / 0.8755 % ||T1||/||T2|| : 9.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697554 | | 3 2 | 1 2 | 31 | | 0.697554 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023072 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.2119 % / 1.1509 % ||T1||/||T2|| : 8.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.698825 | | 3 2 | 1 2 | 31 | | 0.698825 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029155 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0881 % Double Excitation Contribution (+/-): 0.1467 % / 0.7652 % ||T1||/||T2|| : 10.4242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.695086 | | 3 2 | 2 2 | 32 | | 0.695086 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.020455 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.020455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019098 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= 0.608990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587682 15.991646 2 0.608990 16.571461 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 -459.761672580396521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9346 % Double Excitation Contribution (+/-): 0.1899 % / 0.8755 % ||T1||/||T2|| : 9.6367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697554 | | 3 2 | 1 2 | 31 | | 0.697554 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023072 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.2119 % / 1.1509 % ||T1||/||T2|| : 8.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.698825 | | 3 2 | 1 2 | 31 | | 0.698825 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029155 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023348 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587708 15.992341 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 -459.782954829794505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9360 % Double Excitation Contribution (+/-): 0.1896 % / 0.8744 % ||T1||/||T2|| : 9.6429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697559 | | 3 2 | 1 2 | 31 | | 0.697559 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023051 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020630 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0987229167 Total MP2 energy: -460.3441595518 Total CC2 energy: -460.3449696963 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5082899 | 13.83127 | 111556.748 | 96.87 | | ^1A1 | 2 | 0.6123316 | 16.66239 | 134391.249 | 97.87 | | ^1A1 | 3 | 0.6399360 | 17.41355 | 140449.724 | 97.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4413206 | 12.00895 | 96858.684 | 99.28 | | ^3A1 | 2 | 0.5627953 | 15.31444 | 123519.287 | 99.52 | | ^3A1 | 3 | 0.5775713 | 15.71651 | 126762.238 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3363341 | 9.15212 | 73816.800 | 97.00 | | ^1B1 | 2 | 0.4754688 | 12.93816 | 104353.328 | 97.24 | | ^1B1 | 3 | 0.5685039 | 15.46978 | 124772.189 | 97.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3144828 | 8.55751 | 69021.004 | 99.16 | | ^3B1 | 2 | 0.4457544 | 12.12959 | 97831.775 | 99.23 | | ^3B1 | 3 | 0.5531242 | 15.05127 | 121396.719 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3363341 | 9.15212 | 73816.800 | 97.00 | | ^1B2 | 2 | 0.4754688 | 12.93816 | 104353.328 | 97.24 | | ^1B2 | 3 | 0.5685039 | 15.46978 | 124772.189 | 97.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3144828 | 8.55751 | 69021.004 | 99.16 | | ^3B2 | 2 | 0.4457544 | 12.12959 | 97831.775 | 99.23 | | ^3B2 | 3 | 0.5531242 | 15.05127 | 121396.719 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6123317 | 16.66239 | 134391.265 | 97.45 | | ^1A2 | 2 | 0.6150862 | 16.73735 | 134995.815 | 97.58 | | ^1A2 | 3 | 0.6497885 | 17.68164 | 142612.090 | 97.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5926135 | 16.12583 | 130063.620 | 99.34 | | ^3A2 | 2 | 0.6168215 | 16.78457 | 135376.679 | 99.23 | | ^3A2 | 3 | 0.6200077 | 16.87127 | 136075.962 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8366797502 2 ^1A1 -459.7326381061 3 ^1A1 -459.7050336618 1 ^3A1 -459.9036490544 2 ^3A1 -459.7821744093 3 ^3A1 -459.7673984368 1 ^1B1 -460.0086356061 2 ^1B1 -459.8695009459 3 ^1B1 -459.7764657687 1 ^3B1 -460.0304868580 2 ^3B1 -459.8992153251 3 ^3B1 -459.7918455387 1 ^1B2 -460.0086356061 2 ^1B2 -459.8695009459 3 ^1B2 -459.7764657687 1 ^3B2 -460.0304868580 2 ^3B2 -459.8992153251 3 ^3B2 -459.7918455387 1 ^1A2 -459.7326380305 2 ^1A2 -459.7298835014 3 ^1A2 -459.6951811949 1 ^3A2 -459.7523562341 2 ^3A2 -459.7281481564 3 ^3A2 -459.7249619900 Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3449696963 Total CCSD energy: -460.3621949786 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5042486 | 13.72130 | 110669.784 | 95.53 | | ^1A1 | 2 | 0.6071068 | 16.52022 | 133244.539 | 96.71 | | ^1A1 | 3 | 0.6331708 | 17.22945 | 138964.926 | 95.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4374921 | 11.90476 | 96018.410 | 99.02 | | ^3A1 | 2 | 0.5609485 | 15.26419 | 123113.966 | 99.35 | | ^3A1 | 3 | 0.5739255 | 15.61731 | 125962.084 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3335531 | 9.07644 | 73206.433 | 95.89 | | ^1B1 | 2 | 0.4714879 | 12.82984 | 103479.627 | 96.09 | | ^1B1 | 3 | 0.5635541 | 15.33509 | 123685.823 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3123213 | 8.49869 | 68546.593 | 98.94 | | ^3B1 | 2 | 0.4430875 | 12.05702 | 97246.460 | 99.02 | | ^3B1 | 3 | 0.5492765 | 14.94657 | 120552.254 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3335531 | 9.07644 | 73206.433 | 95.89 | | ^1B2 | 2 | 0.4714879 | 12.82984 | 103479.627 | 96.09 | | ^1B2 | 3 | 0.5635541 | 15.33509 | 123685.823 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3123213 | 8.49869 | 68546.593 | 98.94 | | ^3B2 | 2 | 0.4430875 | 12.05702 | 97246.460 | 99.02 | | ^3B2 | 3 | 0.5492765 | 14.94657 | 120552.254 | 98.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6071067 | 16.52021 | 133244.524 | 96.09 | | ^1A2 | 2 | 0.6094695 | 16.58451 | 133763.095 | 96.26 | | ^1A2 | 3 | 0.6423264 | 17.47859 | 140974.358 | 96.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5891438 | 16.03142 | 129302.126 | 99.09 | | ^3A2 | 2 | 0.6105039 | 16.61266 | 133990.115 | 98.86 | | ^3A2 | 3 | 0.6154739 | 16.74790 | 135080.913 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8579463346 2 ^1A1 -459.7550881818 3 ^1A1 -459.7290241804 1 ^3A1 -459.9247029102 2 ^3A1 -459.8012464689 3 ^3A1 -459.7882694893 1 ^1B1 -460.0286419260 2 ^1B1 -459.8907071011 3 ^1B1 -459.7986408981 1 ^3B1 -460.0498737193 2 ^3B1 -459.9191074990 3 ^3B1 -459.8129184902 1 ^1B2 -460.0286419260 2 ^1B2 -459.8907071011 3 ^1B2 -459.7986408981 1 ^3B2 -460.0498737193 2 ^3B2 -459.9191074990 3 ^3B2 -459.8129184902 1 ^1A2 -459.7550882509 2 ^1A2 -459.7527254682 3 ^1A2 -459.7198685334 1 ^3A2 -459.7730511391 2 ^3A2 -459.7516910892 3 ^3A2 -459.7467210477 Total SCF energy: -460.0987229167 Total RSTAR energy: -460.3621949786 Total CC3 energy: -460.3706625720 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5020326 | 13.66100 | 110183.415 | 94.60 | | ^1A1 | 2 | 0.6051984 | 16.46829 | 132825.696 | 96.15 | | ^1A1 | 3 | 0.6316408 | 17.18782 | 138629.134 | 94.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4368495 | 11.88728 | 95877.384 | 98.84 | | ^3A1 | 2 | 0.5602588 | 15.24542 | 122962.597 | 99.26 | | ^3A1 | 3 | 0.5732523 | 15.59899 | 125814.332 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3313730 | 9.01712 | 72727.965 | 95.17 | | ^1B1 | 2 | 0.4698738 | 12.78592 | 103125.384 | 95.48 | | ^1B1 | 3 | 0.5612558 | 15.27255 | 123181.406 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3109418 | 8.46116 | 68243.844 | 98.75 | | ^3B1 | 2 | 0.4421161 | 12.03059 | 97033.277 | 98.85 | | ^3B1 | 3 | 0.5475088 | 14.89847 | 120164.288 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3313730 | 9.01712 | 72727.965 | 95.17 | | ^1B2 | 2 | 0.4698738 | 12.78592 | 103125.384 | 95.48 | | ^1B2 | 3 | 0.5612558 | 15.27255 | 123181.406 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3109418 | 8.46116 | 68243.844 | 98.75 | | ^3B2 | 2 | 0.4421161 | 12.03059 | 97033.277 | 98.85 | | ^3B2 | 3 | 0.5475088 | 14.89847 | 120164.288 | 98.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6051980 | 16.46827 | 132825.600 | 95.42 | | ^1A2 | 2 | 0.6076867 | 16.53600 | 133371.810 | 95.65 | | ^1A2 | 3 | 0.6416326 | 17.45971 | 140822.071 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5877077 | 15.99234 | 128986.939 | 98.94 | | ^3A2 | 2 | 0.6089900 | 16.57146 | 133657.853 | 98.64 | | ^3A2 | 3 | 0.6152539 | 16.74191 | 135032.613 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8686299872 2 ^1A1 -459.7654641650 3 ^1A1 -459.7390217561 1 ^3A1 -459.9338130650 2 ^3A1 -459.8104037519 3 ^3A1 -459.7974102908 1 ^1B1 -460.0392895804 2 ^1B1 -459.9007887445 3 ^1B1 -459.8094067841 1 ^3B1 -460.0597207376 2 ^3B1 -459.9285464279 3 ^3B1 -459.8231537834 1 ^1B2 -460.0392895804 2 ^1B2 -459.9007887445 3 ^1B2 -459.8094067841 1 ^3B2 -460.0597207376 2 ^3B2 -459.9285464279 3 ^3B2 -459.8231537834 1 ^1A2 -459.7654646048 2 ^1A2 -459.7629758864 3 ^1A2 -459.7290299981 1 ^3A2 -459.7829548298 2 ^3A2 -459.7616725804 3 ^3A2 -459.7554087124 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4030.983 1022.348 Date and time (Linux) : Thu Jan 16 09:43:25 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 7 minutes 11 seconds Total wall time used in DALTON: 17 minutes 3 seconds Date and time (Linux) : Thu Jan 16 09:43:25 2020 Host name : nazare094.cluster