************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:10:04 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 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-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVQZ" 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-pVQZ" 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 0.05042392 Isotope 1 1 : 0.00000000 0.00000000 -1.74957608 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.888777 0.000000 1.000000 0.000000 IC 0.888777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 568623.06 MHz ( 18.967224 cm-1) @ Nuclear repulsion energy : 9.444444444444 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.89236951 -2.26817690 -7.56582375 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.06 seconds Total CPU time used in HERMIT: 2.41 seconds Total wall time used in HERMIT: 0.62 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 -104.884616 -10.699109 -8.074438 -2.579658 -0.679982 -0.259870 -0.222224 -0.060692 -0.015559 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) : Wed Jan 22 19:10:04 2020 Host name : nazare092.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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** 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 ) CPU time used in FORMSUP is 0.85 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -459.800680782 2.09D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002037 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.980556493 4.50D-01 -1.80D-01 5 2 2 0 Virial theorem: -V/T = 1.996705 @ MULPOP H 0.23; Cl -0.23; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.991287032 1.12D-01 -1.07D-02 5 2 2 0 Virial theorem: -V/T = 1.998147 @ MULPOP H 0.26; Cl -0.26; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.992387439 2.66D-02 -1.10D-03 5 2 2 0 Virial theorem: -V/T = 1.997829 @ MULPOP H 0.27; Cl -0.27; ----------------------------------------------------------------------------- @ 5 -459.992477250 3.53D-03 -8.98D-05 5 2 2 0 Virial theorem: -V/T = 1.997851 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 6 -459.992478949 4.63D-04 -1.70D-06 5 2 2 0 Virial theorem: -V/T = 1.997854 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 7 -459.992478975 4.48D-05 -2.63D-08 5 2 2 0 Virial theorem: -V/T = 1.997853 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 8 -459.992478976 1.28D-05 -2.66D-10 5 2 2 0 Virial theorem: -V/T = 1.997854 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 9 -459.992478976 4.34D-06 -2.52D-11 5 2 2 0 Virial theorem: -V/T = 1.997854 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 10 -459.992478976 7.64D-07 -2.90D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.992478975631 7.64D-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 -104.82285394 -10.56400414 -8.03399231 -1.20557050 -0.68810278 0.12277803 0.24104552 0.28668755 0.47733642 0.51090955 0.73977285 0.93434169 1.01964116 1.16809724 1.46654292 1.52292826 1.64177549 1.69156557 2.13891595 2.29253391 2.45723409 2.53636637 2.88801535 3.28282629 3.93105831 2 B1 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933 1.13071475 1.37154049 1.54990239 1.78797564 2.24631380 2.32199838 3.34389851 3.87165441 3.89524720 4.28749951 4.40921154 4.87901494 5.42157983 6.37886419 6.54221439 8.24612315 8.85337696 3 B2 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933 1.13071475 1.37154049 1.54990239 1.78797564 2.24631380 2.32199838 3.34389851 3.87165441 3.89524720 4.28749951 4.40921154 4.87901494 5.42157983 6.37886419 6.54221439 8.24612315 8.85337696 4 A2 0.51090955 1.46654292 1.52292826 2.53636637 3.93105831 4.00385102 4.23505565 4.42082473 7.70924322 8.29268924 8.71764218 E(LUMO) : 0.12277803 au (symmetry 1) - E(HOMO) : -0.48587927 au (symmetry 3) ------------------------------------------ gap : 0.60865730 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.438 0.415 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.992478975631 @ Nuclear repulsion: 9.444444444444 @ Electronic energy: -469.436923420076 @ Final gradient norm: 0.000000763973 Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 -0.0001 -0.0047 -0.0152 0.7560 -0.7685 0.0983 -0.0922 2 H :s 0.0006 0.0013 0.0056 -0.0612 0.0615 0.3433 0.4462 3 H :s 0.0003 0.0032 0.0144 -0.3164 0.3042 0.9699 -2.8308 4 H :s 0.0000 0.0019 0.0041 -0.2165 0.2093 3.6513 -0.2409 5 H :pz -0.0002 -0.0009 0.0002 0.0173 -0.0138 0.0516 -0.0794 6 H :pz 0.0010 0.0015 -0.0024 -0.0079 0.0128 -0.1047 0.4461 7 H :pz 0.0001 0.0003 0.0018 0.0014 0.0369 0.7884 -0.4595 10 H :dzz 0.0000 -0.0002 -0.0004 0.0036 -0.0027 0.0115 0.0061 11 H :dxx 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946 12 H :dyy 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946 13 H :dzz 0.0001 0.0002 -0.0004 0.0006 0.0065 0.1378 0.1577 14 H :fxxz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213 15 H :fyyz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213 16 H :fzzz -0.0001 -0.0002 0.0002 0.0026 -0.0019 0.0288 -0.0240 17 Cl :s 1.0001 -0.0002 -0.0000 -0.0001 0.0003 -0.0011 -0.0036 18 Cl :s 0.0019 -1.0061 0.0033 -0.0115 0.0094 -0.0278 -0.0559 19 Cl :s 0.0050 -0.0202 -0.0062 0.8679 0.4030 -0.3038 0.0156 20 Cl :s 0.0009 0.0092 -0.0009 0.0318 -0.0212 0.7593 0.7611 21 Cl :s -0.0033 -0.0171 -0.0022 -0.0587 -0.0576 -0.3941 0.4029 22 Cl :s -0.0012 0.0016 0.0034 -0.0900 0.2157 -6.1433 -1.6305 23 Cl :pz -0.0030 -0.0027 0.9889 0.0138 -0.0160 -0.1398 0.2855 24 Cl :pz -0.0100 -0.0218 -0.0336 -0.2334 0.8110 -0.3426 1.1701 25 Cl :pz 0.0061 0.0149 0.0204 -0.0062 0.0149 0.8817 -2.1225 26 Cl :pz 0.0058 0.0131 0.0320 0.0598 -0.0096 -0.5732 5.0263 27 Cl :pz 0.0023 0.0052 0.0069 0.0489 -0.0907 1.6107 -2.5787 28 Cl :dxx -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606 29 Cl :dyy -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606 30 Cl :dzz -0.0005 0.0011 -0.0012 0.0272 -0.0428 0.0170 -0.0228 31 Cl :dxx 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807 32 Cl :dyy 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807 33 Cl :dzz -0.0001 0.0053 0.0038 -0.0287 0.0468 -0.0197 0.0510 34 Cl :dxx -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072 35 Cl :dyy -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072 36 Cl :dzz -0.0001 0.0012 -0.0016 0.0175 -0.0550 0.2315 0.7565 37 Cl :fxxz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346 38 Cl :fyyz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346 39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0020 0.0125 -0.0095 40 Cl :fxxz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794 41 Cl :fyyz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794 42 Cl :fzzz -0.0001 -0.0002 -0.0014 -0.0041 0.0054 0.2129 -0.6809 43 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149 44 Cl :g500 -0.0001 0.0012 0.0002 -0.0035 0.0068 0.0069 0.0298 45 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114 46 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149 47 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0056 -0.0086 0.0104 -0.0061 Orbital 8 9 10 11 12 13 14 1 H :s -0.1563 0.1887 -0.0000 -0.8422 -0.4678 -1.6790 -0.6004 2 H :s 0.6908 -0.5605 -0.0000 -0.1011 -2.8002 -4.2466 -3.5843 3 H :s 2.2091 -4.3442 -0.0000 7.1169 -17.2640 -3.7026 -25.5742 4 H :s -2.4823 -4.9662 0.0000 0.0641 1.1581 0.7046 -3.7538 5 H :pz -0.0270 -0.1080 -0.0000 -0.5290 0.3328 0.7743 0.2443 6 H :pz 0.3833 0.2515 -0.0000 1.6977 -2.3242 -4.1937 -2.1684 7 H :pz 1.2135 -2.2830 -0.0000 -0.6931 -5.7658 -0.6606 -10.4680 8 H :dxx 0.0049 -0.0013 -0.0021 -0.0090 -0.0050 -0.0169 -0.0041 9 H :dyy 0.0049 -0.0013 0.0021 -0.0090 -0.0050 -0.0169 -0.0041 10 H :dzz 0.0109 -0.0191 0.0000 -0.0245 -0.0346 -0.0477 -0.0502 11 H :dxx 0.0811 -0.0926 0.0058 -0.0866 -0.2397 -0.6395 -0.3133 12 H :dyy 0.0811 -0.0926 -0.0058 -0.0866 -0.2397 -0.6395 -0.3133 13 H :dzz 0.2261 -0.1864 0.0000 -0.3780 -0.6957 -0.8591 -1.0094 14 H :fxxz -0.0060 -0.0301 -0.0008 -0.1892 0.1154 0.2598 0.0919 15 H :fyyz -0.0060 -0.0301 0.0008 -0.1892 0.1154 0.2598 0.0919 16 H :fzzz 0.0010 -0.0512 -0.0000 -0.2193 0.1017 0.2848 0.0486 17 Cl :s 0.0124 0.0080 0.0000 -0.0052 -0.0244 0.0000 0.0213 18 Cl :s 0.2167 0.1352 0.0000 -0.0962 -0.4664 -0.0011 0.4212 19 Cl :s 0.4367 0.0514 0.0000 -0.3621 -1.7311 0.0814 1.6283 20 Cl :s -4.1569 -4.5192 -0.0000 3.3453 7.5151 -0.7486 -13.1811 21 Cl :s -2.2539 3.5085 0.0000 -4.2535 6.3371 6.7666 32.5190 22 Cl :s 16.1252 18.2121 0.0000 -6.0505 -15.6515 -0.7221 21.3914 23 Cl :pz 0.0012 0.4227 -0.0000 0.0381 -0.0436 -0.8244 0.0581 24 Cl :pz -0.2665 1.8812 -0.0000 0.3170 -0.5892 -2.5986 -0.2053 25 Cl :pz 0.0636 -2.7648 0.0000 -0.1304 -0.7711 6.8959 -1.8816 26 Cl :pz 2.2865 3.1520 -0.0000 0.6763 -9.7772 -24.1950 -12.6885 27 Cl :pz -1.1930 -3.9548 0.0000 1.6186 -0.4686 1.8547 -3.3701 28 Cl :dxx -0.0838 -0.1252 -0.0687 0.1126 0.2541 0.0285 -0.1872 29 Cl :dyy -0.0838 -0.1252 0.0687 0.1126 0.2541 0.0285 -0.1872 30 Cl :dzz -0.1925 -0.0271 0.0000 -0.0812 0.1688 -0.0657 -0.3276 31 Cl :dxx -0.5622 -0.6317 -0.0504 0.3603 0.8728 -0.2453 -2.0545 32 Cl :dyy -0.5622 -0.6317 0.0504 0.3603 0.8728 -0.2453 -2.0545 33 Cl :dzz -0.7067 -0.5145 -0.0000 0.9235 1.8554 0.7163 -0.6548 34 Cl :dxx -2.3733 -2.3894 -0.4882 1.2342 3.7233 -0.2518 -3.3646 35 Cl :dyy -2.3733 -2.3894 0.4882 1.2342 3.7233 -0.2518 -3.3646 36 Cl :dzz -3.0019 -1.0376 0.0000 -0.5970 7.1421 2.4813 1.5290 37 Cl :fxxz -0.0084 -0.0219 -0.0007 0.0281 -0.0026 0.0811 -0.0016 38 Cl :fyyz -0.0084 -0.0219 0.0007 0.0281 -0.0026 0.0811 -0.0016 39 Cl :fzzz 0.0201 -0.0267 -0.0000 -0.0206 -0.0767 0.0094 -0.1000 40 Cl :fxxz -0.1036 -0.6452 0.0114 0.0562 0.1460 2.5379 -0.0560 41 Cl :fyyz -0.1036 -0.6452 -0.0114 0.0562 0.1460 2.5379 -0.0560 42 Cl :fzzz -0.0012 -0.7824 0.0000 0.2799 -0.3933 1.9485 -0.6732 43 Cl :g500 -0.0254 -0.0305 0.0081 0.0258 0.0659 0.0040 -0.0610 44 Cl :g500 -0.0508 -0.0611 -0.0000 0.0517 0.1317 0.0079 -0.1220 45 Cl :g500 -0.0634 -0.0660 0.0057 0.0106 0.0876 -0.0296 -0.1928 46 Cl :g500 -0.0254 -0.0305 -0.0081 0.0258 0.0659 0.0040 -0.0610 47 Cl :g500 -0.0634 -0.0660 -0.0057 0.0106 0.0876 -0.0296 -0.1928 48 Cl :g500 -0.0485 -0.0270 0.0000 -0.0351 0.0712 0.0278 -0.0800 Orbital 15 11 H :dxx -0.0433 12 H :dyy 0.0433 28 Cl :dxx -0.4542 29 Cl :dyy 0.4542 31 Cl :dxx 0.7910 32 Cl :dyy -0.7910 34 Cl :dxx 0.5200 35 Cl :dyy -0.5200 40 Cl :fxxz 0.0272 41 Cl :fyyz -0.0272 43 Cl :g500 -0.1476 45 Cl :g500 -0.1451 46 Cl :g500 0.1476 47 Cl :g500 0.1451 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624 2 H :px -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433 3 H :px -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103 4 H :dxz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002 5 H :dxz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053 6 H :fxxx 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 7 H :fxyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 8 H :fxzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310 9 Cl :px 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442 10 Cl :px -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592 11 Cl :px 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240 12 Cl :px 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543 13 Cl :px 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848 14 Cl :dxz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534 15 Cl :dxz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006 16 Cl :dxz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938 17 Cl :fxxx -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 18 Cl :fxyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 19 Cl :fxzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090 20 Cl :fxxx -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 21 Cl :fxyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 22 Cl :fxzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058 23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399 Orbital 8 9 10 11 12 1 H :px -0.0000 0.3787 -1.9696 -1.1058 -1.5560 2 H :px 0.0000 -2.0479 7.5153 4.1943 7.4833 3 H :px -0.0000 -3.3782 -1.5984 -1.1701 3.0163 4 H :dxz -0.0000 0.0006 0.0225 0.0069 -0.0930 5 H :dxz 0.0000 -1.2352 -0.5388 -0.3369 3.4537 6 H :fxxx 0.0012 0.1238 -0.7327 -0.4075 -0.5434 7 H :fxyy -0.0036 0.1238 -0.7327 -0.4075 -0.5434 8 H :fxzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689 9 Cl :px 0.0000 -0.2373 -0.3136 1.0152 1.4322 10 Cl :px 0.0000 -0.8932 -1.6746 4.5372 4.6633 11 Cl :px -0.0000 0.4009 4.2478 -10.9482 -5.9503 12 Cl :px -0.0000 3.4423 -11.7343 29.3689 2.0313 13 Cl :px -0.0000 0.5060 1.2612 -2.4641 -1.5751 14 Cl :dxz 0.0000 0.1963 0.4601 0.2840 0.4998 15 Cl :dxz -0.0000 -0.9432 -1.0511 -0.6683 1.1338 16 Cl :dxz -0.0000 -2.3390 -0.2008 -0.2953 1.8067 17 Cl :fxxx 0.0216 -0.0111 0.0543 -0.1819 -0.0238 18 Cl :fxyy -0.0648 -0.0111 0.0543 -0.1819 -0.0238 19 Cl :fxzz 0.0000 0.0792 0.2119 -0.0835 -0.1292 20 Cl :fxxx -0.2169 -0.3889 1.7132 -3.9366 -0.6010 21 Cl :fxyy 0.6507 -0.3889 1.7132 -3.9366 -0.6010 22 Cl :fxzz -0.0000 1.3658 1.1822 -4.1320 -2.3044 23 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126 24 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126 25 Cl :g500 0.0000 -0.0688 0.1166 0.0701 0.3188 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624 2 H :py -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433 3 H :py -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103 4 H :dyz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002 5 H :dyz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053 6 H :fxxy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 7 H :fyyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 8 H :fyzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310 9 Cl :py 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442 10 Cl :py -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592 11 Cl :py 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240 12 Cl :py 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543 13 Cl :py 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848 14 Cl :dyz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534 15 Cl :dyz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006 16 Cl :dyz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938 17 Cl :fxxy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 18 Cl :fyyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 19 Cl :fyzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090 20 Cl :fxxy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 21 Cl :fyyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 22 Cl :fyzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058 23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399 Orbital 8 9 10 11 12 1 H :py -0.0000 0.3787 -1.9696 -1.1058 -1.5560 2 H :py 0.0000 -2.0479 7.5153 4.1943 7.4833 3 H :py -0.0000 -3.3782 -1.5984 -1.1701 3.0163 4 H :dyz -0.0000 0.0006 0.0225 0.0069 -0.0930 5 H :dyz 0.0000 -1.2352 -0.5388 -0.3369 3.4537 6 H :fxxy -0.0036 0.1238 -0.7327 -0.4075 -0.5434 7 H :fyyy 0.0012 0.1238 -0.7327 -0.4075 -0.5434 8 H :fyzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689 9 Cl :py 0.0000 -0.2373 -0.3136 1.0152 1.4322 10 Cl :py 0.0000 -0.8932 -1.6746 4.5372 4.6633 11 Cl :py -0.0000 0.4009 4.2478 -10.9482 -5.9503 12 Cl :py -0.0000 3.4423 -11.7343 29.3689 2.0313 13 Cl :py -0.0000 0.5060 1.2612 -2.4641 -1.5751 14 Cl :dyz -0.0000 0.1963 0.4601 0.2840 0.4998 15 Cl :dyz 0.0000 -0.9432 -1.0511 -0.6683 1.1338 16 Cl :dyz -0.0000 -2.3390 -0.2008 -0.2953 1.8067 17 Cl :fxxy -0.0648 -0.0111 0.0543 -0.1819 -0.0238 18 Cl :fyyy 0.0216 -0.0111 0.0543 -0.1819 -0.0238 19 Cl :fyzz 0.0000 0.0792 0.2119 -0.0835 -0.1292 20 Cl :fxxy 0.6507 -0.3889 1.7132 -3.9366 -0.6010 21 Cl :fyyy -0.2169 -0.3889 1.7132 -3.9366 -0.6010 22 Cl :fyzz -0.0000 1.3658 1.1822 -4.1320 -2.3044 23 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126 24 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126 25 Cl :g500 -0.0000 -0.0688 0.1166 0.0701 0.3188 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0043 0.0125 0.0148 0.1536 0.0000 -0.0083 -0.0626 2 H :dxy -0.0115 -0.0866 -0.0346 -1.5566 0.0000 0.0078 -0.0401 3 H :fxyz 0.0015 0.0019 0.0237 -0.0510 0.0000 -0.0164 -0.1122 4 Cl :dxy 0.1373 -0.9085 0.1024 0.1690 0.0000 -0.3714 0.0305 5 Cl :dxy 0.1008 1.5820 -0.1735 -0.2419 -0.0000 -2.4631 0.1043 6 Cl :dxy 0.9763 1.0400 -0.0746 0.3276 0.0000 -0.6104 0.0167 7 Cl :fxyz 0.0013 -0.0001 -0.0947 0.0232 0.0000 0.0412 1.2009 8 Cl :fxyz -0.0228 0.0544 1.0365 -0.9118 -0.0000 -0.0206 -0.7108 9 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 -0.2887 0.4422 -0.0180 10 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 0.2887 0.4422 -0.0180 11 Cl :g500 -0.0114 -0.2903 0.0165 0.0998 0.0000 0.3298 0.0265 Orbital 8 9 10 1 H :dxy 0.0348 -0.0337 -1.2733 2 H :dxy -1.0346 1.1165 0.7267 3 H :fxyz -0.1148 1.4815 -0.0194 4 Cl :dxy -0.0161 -0.3482 0.7681 5 Cl :dxy -0.4180 0.6546 -2.6996 6 Cl :dxy 0.1184 -0.0740 -0.1215 7 Cl :fxyz -0.0086 0.7458 -0.2198 8 Cl :fxyz -0.5870 0.4241 0.2558 9 Cl :g500 -0.0416 -0.0514 0.2618 10 Cl :g500 -0.0416 -0.0514 0.2618 11 Cl :g500 0.9315 -0.6934 0.3666 Total CPU time used in SIRIUS : 1.52 seconds Total wall time used in SIRIUS : 0.43 seconds Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.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 : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.3497333348665848 Iter. 1: Coupled cluster CC2 energy : -460.3497008752748343 Iter. 2: Coupled cluster CC2 energy : -460.3508253547442450 Iter. 3: Coupled cluster CC2 energy : -460.3508973238816111 Iter. 4: Coupled cluster CC2 energy : -460.3508530042560665 Iter. 5: Coupled cluster CC2 energy : -460.3508551933848025 Iter. 6: Coupled cluster CC2 energy : -460.3508563452642193 Iter. 7: Coupled cluster CC2 energy : -460.3508561776966985 Iter. 8: Coupled cluster CC2 energy : -460.3508561328208089 Iter. 9: Coupled cluster CC2 energy : -460.3508561393014702 CC2 energy converged to within 0.10D-07 is -460.350856139301 Final 2-norm of the CC vector function: 2.46556044D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9924789756 Total MP2 energy: -460.3497333349 Total CC2 energy: -460.3508561393 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5221109518 14.2073617097 2 0.5465207316 14.8715856066 3 0.5681503788 15.4601582467 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.828745187501511 @@ 1 2 -459.804335407691326 @@ 1 3 -459.782705760496754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6191 % Double Excitation Contribution : 2.3809 % ||T1||/||T2|| : 6.4032 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 | 239 | | 0.695451 | | 3 3 | 1 2 | 285 | | -0.695451 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047867 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3650 % Double Excitation Contribution : 3.6350 % ||T1||/||T2|| : 5.1488 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 | 173 | | 0.923242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044753 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055170 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7645 % Double Excitation Contribution : 3.2355 % ||T1||/||T2|| : 5.4688 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 | 173 | | 0.201540 | | 1 1 | 2 5 | 174 | | -0.276382 | | 2 2 | 1 2 | 239 | | 0.643296 | | 3 3 | 1 2 | 285 | | 0.643296 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047543 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.073409 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035975 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4889228334 13.3042670697 2 0.5066288957 13.7860735315 3 0.5101068476 13.8807134182 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.861933305862919 @@ 1 2 -459.844227243648334 @@ 1 3 -459.840749291700149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.2375 % / 0.3545 % ||T1||/||T2|| : 12.9590 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 | 239 | | 0.668834 | | 3 3 | 1 2 | 285 | | 0.668834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3961 % Double Excitation Contribution (+/-): 0.1938 % / 0.4101 % ||T1||/||T2|| : 12.8289 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 | 173 | | 0.232301 | | 1 1 | 3 5 | 175 | | -0.219299 | | 2 2 | 2 2 | 240 | | -0.622405 | | 3 3 | 2 2 | 286 | | -0.622405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004935 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.003850 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003224 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.007875 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.003274 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005170 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005017 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005153 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003487 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008264 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004784 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003801 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.005984 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.004645 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.003126 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003897 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003903 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.005856 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005515 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004724 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003719 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004134 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004016 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005410 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.003565 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.004531 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004379 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003330 | | 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003169 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003748 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.007875 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.003274 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005170 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005017 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005153 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003487 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008264 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004784 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003801 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.005984 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.004645 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.003126 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003897 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003903 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.005856 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005515 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004724 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003719 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004134 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004016 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005410 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.003565 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.004531 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004379 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003330 | | 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003169 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003748 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009459 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004795 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.006913 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005069 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.006899 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004214 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005069 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.006899 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003775 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006785 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003897 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004513 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006785 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003897 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003148 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004214 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003148 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004513 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009459 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004795 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003684 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004898 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.003875 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.003399 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003928 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004798 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003218 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.011052 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005223 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.003603 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003527 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.005586 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003161 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006603 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004784 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011052 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005223 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.003603 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.005586 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003169 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006603 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.004052 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003498 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.004052 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.009749 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003216 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009749 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003216 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003498 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003684 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004898 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.003875 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.003399 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004784 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011052 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005223 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.003603 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.005586 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003169 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006603 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003928 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004798 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003218 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.011052 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005223 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.003603 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003527 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.005586 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003161 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006603 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003498 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.004052 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.004052 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.003109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2253 % Double Excitation Contribution (+/-): 0.1940 % / 0.5807 % ||T1||/||T2|| : 11.3172 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 | 239 | | -0.699279 | | 3 3 | 1 2 | 285 | | 0.699279 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017604 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3693785719 10.0513022391 2 0.4421788963 12.0322998358 3 0.4911772556 13.3656130166 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.981477567393256 @@ 2 2 -459.908677243034901 @@ 2 3 -459.859678883726588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8635 % Double Excitation Contribution : 3.1365 % ||T1||/||T2|| : 5.5572 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 | 159 | | 0.960655 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.073042 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3908 % Double Excitation Contribution : 2.6092 % ||T1||/||T2|| : 6.1095 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 | 160 | | 0.666847 | | 1 2 | 3 2 | 161 | | 0.663064 | | 1 2 | 4 2 | 162 | | -0.205349 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.033425 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.038373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9565 % Double Excitation Contribution : 3.0435 % ||T1||/||T2|| : 5.6442 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 | 160 | | 0.700285 | | 1 2 | 3 2 | 161 | | -0.672363 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.044228 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050341 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.041708 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.053355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034891 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3577923936 9.7360262892 2 0.4063666577 11.0577992522 3 0.4822551390 13.1228298733 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.993063745719041 @@ 2 2 -459.944489481621986 @@ 2 3 -459.868601000348633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0626 % Double Excitation Contribution (+/-): 0.2575 % / 0.6799 % ||T1||/||T2|| : 10.2802 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 | 159 | | 0.941675 | | 1 2 | 4 2 | 162 | | 0.251943 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030526 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.022053 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3618 % Double Excitation Contribution (+/-): 0.1579 % / 0.4804 % ||T1||/||T2|| : 12.4773 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 | 159 | | 0.205082 | | 1 2 | 2 2 | 160 | | 0.550366 | | 1 2 | 3 2 | 161 | | 0.740815 | | 1 2 | 4 2 | 162 | | -0.231644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003548 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.003504 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003461 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004412 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004381 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.003852 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004049 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006680 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005254 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008627 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004619 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005733 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003868 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005157 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.005284 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.003792 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005239 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004978 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.003294 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008203 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010769 | | 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003223 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004440 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005631 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.006644 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008246 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004916 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005645 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.003655 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004586 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.011830 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007201 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005150 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003861 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004143 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004213 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004137 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004217 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.003857 | | 2 2 1 2 | 22 10 3 1 | 68 225 | (+) 50020 | 0.003253 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004115 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.003437 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004337 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.003590 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004705 | | 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003466 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005959 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006042 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006759 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004336 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005458 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.007174 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004804 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.003632 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.005493 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.008241 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.004598 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005633 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.003363 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.004087 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.004803 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006112 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.003781 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006359 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003255 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.006267 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003554 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.006289 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.003683 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004461 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005996 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.011421 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004545 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004010 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006676 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003861 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.003600 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004528 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008099 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005767 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.010885 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004567 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004630 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006915 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004376 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003819 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004965 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004215 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.003932 | | 1 2 2 2 | 31 12 2 1 | 189 227 | (-) 50587 | 0.003233 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.003537 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.012994 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005172 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005545 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.003290 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.003274 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004172 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005234 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003926 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006045 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003807 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004606 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.003600 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004528 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008099 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005767 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.010885 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004630 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006915 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004336 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005458 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.003857 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (+) 65324 | -0.003253 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.003481 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004115 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.005207 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.003746 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.003683 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004567 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.004006 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004084 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003861 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004446 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.003334 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.003926 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003516 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.005075 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.003584 | | 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | 0.003207 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004669 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.2397 % / 0.6676 % ||T1||/||T2|| : 10.4506 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 | 160 | | 0.784261 | | 1 2 | 3 2 | 161 | | -0.584943 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.021046 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023662 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019051 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3693785719 10.0513022391 2 0.4421788963 12.0322998358 3 0.4911772556 13.3656130166 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.981477567393256 @@ 3 2 -459.908677243034901 @@ 3 3 -459.859678883726588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8635 % Double Excitation Contribution : 3.1365 % ||T1||/||T2|| : 5.5572 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 | 181 | | 0.960655 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.073042 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3908 % Double Excitation Contribution : 2.6092 % ||T1||/||T2|| : 6.1095 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 | 182 | | 0.666847 | | 1 3 | 3 2 | 183 | | 0.663064 | | 1 3 | 4 2 | 184 | | -0.205349 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.038373 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.033425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9565 % Double Excitation Contribution : 3.0435 % ||T1||/||T2|| : 5.6442 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 | 182 | | 0.700285 | | 1 3 | 3 2 | 183 | | -0.672363 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.044228 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.053355 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.041708 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034891 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3577923936 9.7360262892 2 0.4063666577 11.0577992522 3 0.4822551390 13.1228298733 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.993063745719098 @@ 3 2 -459.944489481622043 @@ 3 3 -459.868601000348690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0626 % Double Excitation Contribution (+/-): 0.2575 % / 0.6799 % ||T1||/||T2|| : 10.2802 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 | 181 | | 0.941675 | | 1 3 | 4 2 | 184 | | 0.251943 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030526 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026977 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.022053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3618 % Double Excitation Contribution (+/-): 0.1579 % / 0.4804 % ||T1||/||T2|| : 12.4773 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 | 181 | | 0.205082 | | 1 3 | 2 2 | 182 | | 0.550366 | | 1 3 | 3 2 | 183 | | 0.740815 | | 1 3 | 4 2 | 184 | | -0.231644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003548 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.003504 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003461 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004412 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004381 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.003600 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004528 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008099 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005767 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.010885 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004630 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006915 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004336 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005458 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.003852 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004049 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006680 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005254 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008627 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004619 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005733 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003868 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005157 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.003481 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.005207 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.003746 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.007174 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004804 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.003632 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003255 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010769 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005631 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.012994 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005172 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005545 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.003290 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.006267 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003554 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.006289 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.003683 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004461 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.006644 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008246 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004916 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005645 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.003655 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004586 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004630 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006915 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.003274 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004172 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.003437 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004337 | | 3 2 1 2 | 7 20 4 2 | 76 258 | (-) 57387 | 0.003233 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005234 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003926 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006045 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003807 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004606 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006759 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.005284 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.003792 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004217 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.008241 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005633 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.004087 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005239 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004978 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.003294 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.004803 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006112 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.003781 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006359 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.011421 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006676 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003861 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.011830 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007201 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005150 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003861 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004143 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004213 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004137 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.003600 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004528 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008099 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005767 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.010885 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004567 | | 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003819 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004215 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.003590 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004705 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.003932 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005959 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004336 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005458 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.003537 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.003683 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004567 | | 4 1 1 2 | 10 7 4 1 | 43 122 | (+) 86291 | 0.003253 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003861 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.005493 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008203 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005996 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.003857 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.003334 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004376 | | 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003466 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.003926 | | 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | 0.003207 | | 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003223 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004545 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003516 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004115 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.005075 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.003584 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004084 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.003857 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004115 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.004598 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (+) 96499 | 0.003253 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.004006 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004965 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006042 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004669 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.003363 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004440 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004010 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003861 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.2397 % / 0.6676 % ||T1||/||T2|| : 10.4506 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 | 182 | | 0.784261 | | 1 3 | 3 2 | 183 | | -0.584943 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023662 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027832 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.021046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019051 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5221111083 14.2073659684 2 0.5257934061 14.3075663885 3 0.5680972038 15.4587112812 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.828745030994696 @@ 4 2 -459.825062733199104 @@ 4 3 -459.782758935501306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1121 % Double Excitation Contribution : 2.8879 % ||T1||/||T2|| : 5.7989 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 | 125 | | 0.693644 | | 3 2 | 1 2 | 79 | | 0.693642 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050587 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044895 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044895 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2571 % Double Excitation Contribution : 2.7429 % ||T1||/||T2|| : 5.9547 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 | 125 | | -0.693857 | | 3 2 | 1 2 | 79 | | 0.693860 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042317 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042317 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042317 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5976 % Double Excitation Contribution : 2.4024 % ||T1||/||T2|| : 6.3737 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 | 126 | | -0.693519 | | 3 2 | 2 2 | 80 | | 0.693586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007400 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007401 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009997 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009314 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009994 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009312 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.007659 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009262 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.011824 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.025801 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012156 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.025801 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012156 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008532 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.008253 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015244 | | 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006287 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.015812 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015242 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015810 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.025799 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015244 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012154 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015811 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.007659 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008527 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009262 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.008252 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.011823 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.025799 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015242 | | 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006286 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012154 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.015809 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007167 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.013109 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007765 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007767 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007168 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007169 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007168 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.013109 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007768 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.013109 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.013109 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007764 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008902 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.007822 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009126 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008350 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.007390 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008903 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006931 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010606 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011915 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016729 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010796 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008191 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012847 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007305 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011656 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.013474 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007731 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009127 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.023115 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.006442 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011133 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.011317 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012847 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008297 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008371 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008346 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007490 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.013477 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007732 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009123 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008902 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007669 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.006280 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013033 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013476 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007844 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007732 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014369 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.006442 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009669 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012847 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011110 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009470 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007281 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012846 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.007817 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009124 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008350 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.007390 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008901 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006929 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011133 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.011316 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012845 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008296 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010606 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011915 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011110 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009469 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007279 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012846 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012847 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011654 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014364 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.006441 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008371 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008345 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007304 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007669 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.006280 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013033 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013476 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007842 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007731 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009669 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012846 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.023108 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.006441 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016729 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010795 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008188 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.006200 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5101068449 13.8807133442 2 0.5269514139 14.3390773824 3 0.5414101499 14.7325196047 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.840749294418458 @@ 4 2 -459.823904725446482 @@ 4 3 -459.809445989378901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2253 % Double Excitation Contribution (+/-): 0.1941 % / 0.5807 % ||T1||/||T2|| : 11.3173 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 | 125 | | 0.699279 | | 3 2 | 1 2 | 79 | | 0.699279 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019624 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1136 % Double Excitation Contribution (+/-): 0.2017 % / 0.6846 % ||T1||/||T2|| : 10.5745 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 | 125 | | -0.700701 | | 3 2 | 1 2 | 79 | | 0.700702 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024285 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4251 % Double Excitation Contribution (+/-): 0.1326 % / 0.4423 % ||T1||/||T2|| : 13.1513 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 | 126 | | 0.695446 | | 3 2 | 2 2 | 80 | | 0.695453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003642 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003642 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004924 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004556 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004923 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004556 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003426 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004200 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007052 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004298 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004808 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012043 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005891 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004813 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004205 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003091 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003840 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.006563 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007168 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004808 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012043 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003840 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.006563 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005890 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007168 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003426 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004200 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007052 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004813 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004205 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004298 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003091 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003398 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005102 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003673 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004934 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003674 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.003723 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.003314 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.003632 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.003723 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006441 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003842 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004934 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006646 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006441 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003398 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004843 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003538 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003842 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005102 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.003754 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006369 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004110 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004486 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004111 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003956 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003594 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003267 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004401 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003413 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004052 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005058 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003706 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005727 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006566 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005358 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004084 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003326 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004475 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.011478 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003989 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005242 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004392 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003518 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004090 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.003206 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003212 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004110 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003694 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006003 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003478 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.003711 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003077 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006362 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005857 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006661 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003828 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003844 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006892 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004258 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004024 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004697 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006360 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | -0.003053 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005083 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003815 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.003754 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006369 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004111 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004486 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004112 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003956 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003594 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003267 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004401 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003413 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003990 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005242 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004391 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004052 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005059 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003706 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005727 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005084 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003815 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | 0.003052 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004474 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006002 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006891 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003517 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004090 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.003206 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003212 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004110 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003325 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.003711 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003077 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006362 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005857 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006661 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003828 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003844 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004697 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006359 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.011476 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004258 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006566 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004025 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003478 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005358 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004084 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003033 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.3508561393014702 Iter. 1: Coupled cluster CCSD energy : -460.3602316384166215 Iter. 2: Coupled cluster CCSD energy : -460.3644597098714257 Iter. 3: Coupled cluster CCSD energy : -460.3644009631244671 Iter. 4: Coupled cluster CCSD energy : -460.3643758666364079 Iter. 5: Coupled cluster CCSD energy : -460.3643830834095638 Iter. 6: Coupled cluster CCSD energy : -460.3643826102335197 Iter. 7: Coupled cluster CCSD energy : -460.3643825331848234 Iter. 8: Coupled cluster CCSD energy : -460.3643825981736200 Iter. 9: Coupled cluster CCSD energy : -460.3643825891683719 CCSD energy converged to within 0.10D-07 is -460.364382589168 Final 2-norm of the CC vector function: 4.77738421D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9924789756 Total RSTAR energy: -460.3508561393 Total CCSD energy: -460.3643825892 +--------------------------------------------+ ! 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: 108415 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 0.5191292339 14.1262250386 2 0.5426648404 14.7666614702 3 0.5663038810 15.4099124851 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.845253355255124 @@ 1 2 -459.821717748737456 @@ 1 3 -459.798078708180810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7906 % Double Excitation Contribution : 3.2094 % ||T1||/||T2|| : 5.4916 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 | 239 | | 0.692296 | | 3 3 | 1 2 | 285 | | -0.692296 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053696 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1426 % Double Excitation Contribution : 4.8574 % ||T1||/||T2|| : 4.4257 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 | 173 | | 0.924088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049939 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.054142 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.054142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8228 % Double Excitation Contribution : 4.1772 % ||T1||/||T2|| : 4.7895 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 | 174 | | -0.302441 | | 2 2 | 1 2 | 239 | | 0.640274 | | 3 3 | 1 2 | 285 | | 0.640274 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050142 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.072104 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.050142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195778 Printed all double excitations greater than 0.040877 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.4875595419 13.2671700209 2 0.5031233479 13.6906827249 3 0.5080603328 13.8250249177 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.876823047231198 @@ 1 2 -459.861259241260427 @@ 1 3 -459.856322256367434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2754 % Double Excitation Contribution (+/-): 0.2704 % / 0.4542 % ||T1||/||T2|| : 11.7054 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 | 239 | | 0.663907 | | 3 3 | 1 2 | 285 | | 0.663907 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1945 % Double Excitation Contribution (+/-): 0.2066 % / 0.5989 % ||T1||/||T2|| : 11.0972 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 | 173 | | 0.235241 | | 1 1 | 3 5 | 175 | | -0.222038 | | 2 2 | 2 2 | 240 | | -0.615934 | | 3 3 | 2 2 | 286 | | -0.615934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005424 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.003652 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.004069 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.008628 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.006428 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004506 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.006617 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004421 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010323 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004398 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004752 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.006547 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.004230 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004220 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004333 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.005884 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005587 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005710 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003914 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005127 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004426 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006586 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004354 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.004796 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004370 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003602 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003881 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.008628 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.006428 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004506 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.006617 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004421 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010323 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004398 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004752 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.006547 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.004230 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004220 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004333 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.005884 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005587 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005710 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003914 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005127 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004426 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006586 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004354 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.004796 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004370 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003602 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003881 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012196 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005596 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008114 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005932 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007722 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004123 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005932 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007722 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004828 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006816 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003981 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004717 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006816 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003981 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004123 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004717 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012196 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005596 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003945 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005021 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004388 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004126 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005166 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005635 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004354 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.013251 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006675 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004447 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004916 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004087 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.007339 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003765 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003596 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008143 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004398 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013251 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006675 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004447 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007339 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003596 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008143 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.005685 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003600 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005685 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010179 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010179 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003600 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003945 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005021 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004388 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004126 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004398 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013251 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006675 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004447 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007339 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003596 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008143 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005166 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005635 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004354 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.013251 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006675 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004447 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004916 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004087 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.007339 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003765 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003596 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008143 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003600 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005685 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005685 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.003590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.1767 % / 0.7733 % ||T1||/||T2|| : 10.2105 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 | 239 | | -0.698460 | | 3 3 | 1 2 | 285 | | 0.698460 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3688014899 10.0355990383 2 0.4384065497 11.9296490629 3 0.4886676063 13.2973219854 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.995581099288245 @@ 2 2 -459.925976039511795 @@ 2 3 -459.875714982889974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2599 % Double Excitation Contribution : 3.7401 % ||T1||/||T2|| : 5.0732 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 | 159 | | 0.955399 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.076001 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.055158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3937 % Double Excitation Contribution : 3.6063 % ||T1||/||T2|| : 5.1700 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 | 160 | | 0.648158 | | 1 2 | 3 2 | 161 | | 0.670645 | | 1 2 | 4 2 | 162 | | -0.208032 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.041921 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.041505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0891 % Double Excitation Contribution : 3.9109 % ||T1||/||T2|| : 4.9568 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 | 160 | | 0.708692 | | 1 2 | 3 2 | 161 | | -0.655792 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045460 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.055542 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044250 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039552 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3569156713 9.7121694626 2 0.4033815469 10.9765702565 3 0.4802332016 13.0678101592 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.007466917858778 @@ 2 2 -459.961001042247801 @@ 2 3 -459.884149387566538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.2313 % / 0.8326 % ||T1||/||T2|| : 9.6433 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 | 159 | | 0.936541 | | 1 2 | 4 2 | 162 | | 0.259640 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.032291 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.1558 % / 0.6756 % ||T1||/||T2|| : 10.9220 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 | 159 | | 0.215123 | | 1 2 | 2 2 | 160 | | 0.540848 | | 1 2 | 3 2 | 161 | | 0.744156 | | 1 2 | 4 2 | 162 | | -0.230066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004639 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004861 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004989 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005112 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003735 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.003990 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003662 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007460 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004821 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009846 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005883 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007763 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004690 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006303 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004016 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.005271 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.003903 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005988 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006035 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.003902 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.003785 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007537 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010972 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004039 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005827 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004005 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.006321 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007483 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005967 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004776 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007482 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.003782 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004318 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005864 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.014845 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008865 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006110 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005502 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005357 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004167 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004292 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003801 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004429 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004921 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.003824 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004301 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005085 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004921 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006311 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006193 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006987 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005587 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007140 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.007759 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004779 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004220 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.005527 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.009107 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.004541 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005978 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.004734 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.004634 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006599 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004027 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007101 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003831 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.007633 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.008474 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005411 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005564 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004003 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005586 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.013160 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004633 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003761 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007439 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005502 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.003897 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004322 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009293 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005621 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012922 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.003839 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006321 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005644 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008777 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.003906 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004076 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005166 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004314 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.003962 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004152 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014612 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005960 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006312 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004005 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004078 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004097 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005072 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004058 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005844 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004004 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005356 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.003897 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004322 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009293 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005621 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012922 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.003839 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005644 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008777 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005587 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007140 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004921 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004434 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.003824 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.005845 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004070 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.003902 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005411 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.003906 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006321 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004003 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004776 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005014 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004293 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.003708 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004005 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005502 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005198 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.003753 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005137 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003759 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.005709 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004064 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005279 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004005 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.003647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.2216 % / 0.8619 % ||T1||/||T2|| : 9.5548 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 | 160 | | 0.787102 | | 1 2 | 3 2 | 161 | | -0.578032 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.020853 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024766 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.030227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3688014899 10.0355990383 2 0.4384065497 11.9296490629 3 0.4886676063 13.2973219854 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.995581099287790 @@ 3 2 -459.925976039511454 @@ 3 3 -459.875714982889633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2599 % Double Excitation Contribution : 3.7401 % ||T1||/||T2|| : 5.0732 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 | 181 | | 0.955399 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.076001 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.055158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3937 % Double Excitation Contribution : 3.6063 % ||T1||/||T2|| : 5.1700 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 | 182 | | 0.648158 | | 1 3 | 3 2 | 183 | | 0.670645 | | 1 3 | 4 2 | 184 | | -0.208032 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.041505 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.041921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0891 % Double Excitation Contribution : 3.9109 % ||T1||/||T2|| : 4.9568 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 | 182 | | 0.708692 | | 1 3 | 3 2 | 183 | | -0.655792 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045460 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058156 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044250 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.055542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039552 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3569156713 9.7121694626 2 0.4033815469 10.9765702565 3 0.4802332016 13.0678101592 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.007466917858324 @@ 3 2 -459.961001042247403 @@ 3 3 -459.884149387565856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.2313 % / 0.8326 % ||T1||/||T2|| : 9.6433 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 | 181 | | 0.936541 | | 1 3 | 4 2 | 184 | | 0.259640 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.032291 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.1558 % / 0.6756 % ||T1||/||T2|| : 10.9220 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 | 181 | | 0.215123 | | 1 3 | 2 2 | 182 | | 0.540848 | | 1 3 | 3 2 | 183 | | 0.744156 | | 1 3 | 4 2 | 184 | | -0.230066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004639 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004861 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004989 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005112 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003735 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.003897 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004322 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009293 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005621 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012922 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.003839 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005644 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008777 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005587 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007140 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.003990 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003662 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007460 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004821 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009846 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005883 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007763 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004690 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006303 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004434 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.005845 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004070 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004016 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.007759 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004779 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004220 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003831 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010972 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005827 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004005 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014612 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005960 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006312 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004005 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004078 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.007633 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.008474 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005411 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005564 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004003 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.006321 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007483 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005967 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004776 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007482 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.003782 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004318 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005864 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005644 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008777 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.003906 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004097 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004301 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005085 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005072 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004058 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005844 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004004 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005356 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006987 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.005271 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.003903 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004429 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.009107 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005978 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.004734 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005988 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006035 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.003902 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.003785 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.004634 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006599 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004027 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007101 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.013160 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003761 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007439 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005502 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.014845 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008865 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006110 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005502 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005357 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004167 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004292 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003801 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.003897 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004322 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009293 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005621 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012922 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.003839 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006321 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004314 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004921 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.003962 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006311 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005587 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007140 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004152 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.003902 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005411 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.003906 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006321 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004003 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004776 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005502 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.005527 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007537 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005586 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004921 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.003753 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004076 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005137 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004633 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003759 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.003824 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.005709 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004064 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004293 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004921 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.003824 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004005 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.004541 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005014 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005166 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006193 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005279 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004039 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.003708 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004005 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005502 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.003647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.2216 % / 0.8619 % ||T1||/||T2|| : 9.5548 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 | 182 | | 0.787102 | | 1 3 | 3 2 | 183 | | -0.578032 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024766 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.030227 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.020853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.5191290903 14.1262211311 2 0.5228206508 14.2266736030 3 0.5620682571 15.2946552958 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.845253498853708 @@ 4 2 -459.841561938326095 @@ 4 3 -459.802314332082460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1562 % Double Excitation Contribution : 3.8438 % ||T1||/||T2|| : 5.0016 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 | 125 | | 0.690024 | | 3 2 | 1 2 | 79 | | 0.690024 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.058194 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048845 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048845 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.058194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3539 % Double Excitation Contribution : 3.6461 % ||T1||/||T2|| : 5.1407 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 | 125 | | -0.690374 | | 3 2 | 1 2 | 79 | | 0.690374 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046081 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046081 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046081 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196320 Printed all double excitations greater than 0.038189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4111 % Double Excitation Contribution : 3.5889 % ||T1||/||T2|| : 5.1830 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 | 126 | | -0.689020 | | 3 2 | 2 2 | 80 | | 0.689019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009261 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010724 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009261 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010724 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009364 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011025 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015760 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.030778 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015742 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.030778 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015742 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011075 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.010068 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.019980 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008590 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.007869 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019201 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.019980 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.007869 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019201 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.030778 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.019980 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015743 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.007869 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019201 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009364 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011075 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011025 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.010068 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015760 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.030778 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.019980 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008590 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015743 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.007869 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019201 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010706 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015040 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007736 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007736 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010706 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010706 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010706 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015040 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007736 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015040 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015040 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007736 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011867 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010083 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014870 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011097 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011867 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008420 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011044 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013426 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018274 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010907 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008516 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018114 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013166 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019531 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011724 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014870 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009306 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030874 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015150 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.013642 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018114 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012175 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008080 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008961 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008301 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019531 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011724 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014870 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011867 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009591 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.008678 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017147 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019531 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009587 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011724 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015216 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009698 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018114 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009822 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007856 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018114 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009306 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010083 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014870 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011097 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011867 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008420 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015150 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.013642 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018114 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012175 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011044 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013426 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009822 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007856 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018114 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018114 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013166 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015216 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008081 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008961 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009591 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.008678 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017147 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019531 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009587 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011724 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009698 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018114 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030875 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018274 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010907 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008516 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.007578 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.5080612397 13.8250495963 2 0.5233944756 14.2422881676 3 0.5372321933 14.6188316213 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.856321349445807 @@ 4 2 -459.840988113617868 @@ 4 3 -459.827150395889589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0500 % Double Excitation Contribution (+/-): 0.1767 % / 0.7733 % ||T1||/||T2|| : 10.2107 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 | 125 | | 0.698458 | | 3 2 | 1 2 | 79 | | 0.698458 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021937 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8713 % Double Excitation Contribution (+/-): 0.1880 % / 0.9407 % ||T1||/||T2|| : 9.3595 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 | 125 | | -0.699654 | | 3 2 | 1 2 | 79 | | 0.699654 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.028013 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.028013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2077 % Double Excitation Contribution (+/-): 0.1320 % / 0.6603 % ||T1||/||T2|| : 11.1900 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 | 126 | | 0.694712 | | 3 2 | 2 2 | 80 | | 0.694712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003777 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003777 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005111 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005491 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005111 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005491 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004283 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004821 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.003976 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007621 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005214 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004493 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.015482 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007980 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005155 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004702 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004035 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009381 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003891 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009180 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004493 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.015482 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004035 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009381 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007980 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003891 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009180 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004283 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004821 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.003976 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007621 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005155 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004702 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005214 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005563 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003701 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005102 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003701 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005688 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004445 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.003611 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005688 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007729 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004161 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005102 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006408 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007729 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005191 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003746 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004161 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005563 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004958 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006428 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004245 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007676 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005569 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003671 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003577 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006074 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004240 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003774 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005550 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003769 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006801 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006731 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005606 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004425 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004722 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015214 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005216 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006368 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005960 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004109 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003749 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004232 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004738 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004351 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005023 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004861 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004375 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008703 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005961 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010114 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004871 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005905 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007828 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004472 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004939 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009245 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004906 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003801 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004958 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006428 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004245 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007676 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005569 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003671 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003577 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006074 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004240 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005216 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006368 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005960 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004109 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003774 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005550 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003769 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006801 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004906 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003801 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004722 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005023 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007828 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003749 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004232 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004738 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004861 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004375 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008703 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005961 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010114 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004871 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005905 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004939 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009245 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015214 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004472 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006731 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005606 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004425 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.003560 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.3643825891683719 Iter. 1: Coupled cluster CC3 energy : -460.3745574380058088 Iter. 2: Coupled cluster CC3 energy : -460.3749236534056877 Iter. 3: Coupled cluster CC3 energy : -460.3750693181436304 Iter. 4: Coupled cluster CC3 energy : -460.3750716956474207 Iter. 5: Coupled cluster CC3 energy : -460.3750679664865402 Iter. 6: Coupled cluster CC3 energy : -460.3750684111765850 Iter. 7: Coupled cluster CC3 energy : -460.3750684816228613 Iter. 8: Coupled cluster CC3 energy : -460.3750684736662038 CC3 energy converged to within 0.10D-07 is -460.375068473666 Final 2-norm of the CC vector function: 7.01143938D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9924789756 Total RSTAR energy: -460.3643825892 Total CC3 energy: -460.3750684737 +--------------------------------------------+ ! 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: 108415 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= 0.566304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5168661431 14.0646432053 2 0.5394919967 14.6803240012 3 0.5624634191 15.3054082014 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.858202330557390 @@ 1 2 -459.835576476935898 @@ 1 3 -459.812605054559299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1820 % Double Excitation Contribution : 3.8180 % ||T1||/||T2|| : 5.0191 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 | 239 | | 0.690114 | | 3 3 | 1 2 | 285 | | -0.690114 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060369 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7764 % Double Excitation Contribution : 6.2236 % ||T1||/||T2|| : 3.8817 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 | 173 | | 0.919740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058287 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066441 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.193676 Printed all double excitations greater than 0.049894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7211 % Double Excitation Contribution : 5.2789 % ||T1||/||T2|| : 4.2360 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 | 174 | | -0.286714 | | 2 2 | 1 2 | 239 | | 0.642523 | | 3 3 | 1 2 | 285 | | 0.642523 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057636 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.087897 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045952 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= 0.562463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516871 14.064778 2 0.539493 14.680350 3 0.562464 15.305418 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.812604689957823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1829 % Double Excitation Contribution : 3.8171 % ||T1||/||T2|| : 5.0197 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 | 239 | | 0.690117 | | 3 3 | 1 2 | 285 | | -0.690117 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060359 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7765 % Double Excitation Contribution : 6.2235 % ||T1||/||T2|| : 3.8818 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 | 173 | | 0.919738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058287 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066441 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.193677 Printed all double excitations greater than 0.049894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7210 % Double Excitation Contribution : 5.2790 % ||T1||/||T2|| : 4.2359 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 | 174 | | -0.286716 | | 2 2 | 1 2 | 239 | | 0.642519 | | 3 3 | 1 2 | 285 | | 0.642519 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057636 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.087896 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.194649 Printed all double excitations greater than 0.045952 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= 0.539493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516900 14.065560 2 0.539525 14.681215 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.835543733797351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1879 % Double Excitation Contribution : 3.8121 % ||T1||/||T2|| : 5.0232 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 | 239 | | 0.690136 | | 3 3 | 1 2 | 285 | | -0.690136 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060299 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7915 % Double Excitation Contribution : 6.2085 % ||T1||/||T2|| : 3.8868 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 | 173 | | 0.919824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058203 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066276 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.193692 Printed all double excitations greater than 0.049834 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516928 14.066326 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.858140474777031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1933 % Double Excitation Contribution : 3.8067 % ||T1||/||T2|| : 5.0269 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 | 239 | | 0.690156 | | 3 3 | 1 2 | 285 | | -0.690156 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060232 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039021 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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= 0.508060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4867428385 13.2449463904 2 0.5025691654 13.6756026510 3 0.5063565514 13.7786626687 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.888325635146714 @@ 1 2 -459.872499308294721 @@ 1 3 -459.868711922217756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.3418 % / 0.5216 % ||T1||/||T2|| : 10.7151 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 | 239 | | 0.664376 | | 3 3 | 1 2 | 285 | | 0.664376 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0459 % Double Excitation Contribution (+/-): 0.2476 % / 0.7065 % ||T1||/||T2|| : 10.1890 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 | 173 | | 0.255631 | | 1 1 | 3 5 | 175 | | -0.226989 | | 2 2 | 2 2 | 240 | | -0.610666 | | 3 3 | 2 2 | 286 | | -0.610666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.003907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8457 % Double Excitation Contribution (+/-): 0.2140 % / 0.9403 % ||T1||/||T2|| : 9.2538 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 | 239 | | -0.697756 | | 3 3 | 1 2 | 285 | | 0.697756 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021488 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= 0.506357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486742 13.244936 2 0.502569 13.675604 3 0.506356 13.778650 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 -459.868712403167933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.3418 % / 0.5216 % ||T1||/||T2|| : 10.7151 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 | 239 | | 0.664377 | | 3 3 | 1 2 | 285 | | 0.664377 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0459 % Double Excitation Contribution (+/-): 0.2476 % / 0.7065 % ||T1||/||T2|| : 10.1890 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 | 173 | | 0.255631 | | 1 1 | 3 5 | 175 | | -0.226989 | | 2 2 | 2 2 | 240 | | -0.610666 | | 3 3 | 2 2 | 286 | | -0.610666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.003907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8457 % Double Excitation Contribution (+/-): 0.2140 % / 0.9403 % ||T1||/||T2|| : 9.2538 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 | 239 | | -0.697756 | | 3 3 | 1 2 | 285 | | 0.697756 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021488 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= 0.502569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486742 13.244912 2 0.502569 13.675607 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.872499139551564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.3418 % / 0.5216 % ||T1||/||T2|| : 10.7151 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 | 239 | | 0.664379 | | 3 3 | 1 2 | 285 | | 0.664379 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0459 % Double Excitation Contribution (+/-): 0.2476 % / 0.7065 % ||T1||/||T2|| : 10.1890 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 | 173 | | 0.255631 | | 1 1 | 3 5 | 175 | | -0.226989 | | 2 2 | 2 2 | 240 | | -0.610667 | | 3 3 | 2 2 | 286 | | -0.610667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.003907 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486738 13.244815 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.888330455096707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.3418 % / 0.5216 % ||T1||/||T2|| : 10.7151 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 | 239 | | 0.664379 | | 3 3 | 1 2 | 285 | | 0.664379 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.488668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3662063087 9.9649805667 2 0.4367070799 11.8834041371 3 0.4860433468 13.2259122527 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.008862164946720 @@ 2 2 -459.938361393813636 @@ 2 3 -459.889025126856097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3954 % Double Excitation Contribution : 4.6046 % ||T1||/||T2|| : 4.5516 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 | 159 | | 0.951026 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087859 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8260 % Double Excitation Contribution : 4.1740 % ||T1||/||T2|| : 4.7914 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 | 160 | | 0.649995 | | 1 2 | 3 2 | 161 | | 0.666563 | | 1 2 | 4 2 | 162 | | -0.206519 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047117 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2607 % Double Excitation Contribution : 4.7393 % ||T1||/||T2|| : 4.4833 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 | 160 | | 0.703383 | | 1 2 | 3 2 | 161 | | -0.655108 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054202 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.063052 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050711 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043540 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= 0.486043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366207 9.965006 2 0.436709 11.883468 3 0.486045 13.225955 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 -459.889023564519164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3954 % Double Excitation Contribution : 4.6046 % ||T1||/||T2|| : 4.5516 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 | 159 | | 0.951026 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087859 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8260 % Double Excitation Contribution : 4.1740 % ||T1||/||T2|| : 4.7914 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 | 160 | | 0.650000 | | 1 2 | 3 2 | 161 | | 0.666559 | | 1 2 | 4 2 | 162 | | -0.206519 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047117 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2607 % Double Excitation Contribution : 4.7393 % ||T1||/||T2|| : 4.4833 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 | 160 | | 0.703376 | | 1 2 | 3 2 | 161 | | -0.655115 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054202 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.063052 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050711 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043540 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= 0.436709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366262 9.966503 2 0.436770 11.885124 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.938298199170788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4143 % Double Excitation Contribution : 4.5857 % ||T1||/||T2|| : 4.5615 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 | 159 | | 0.951133 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087565 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.066865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8359 % Double Excitation Contribution : 4.1641 % ||T1||/||T2|| : 4.7974 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 | 160 | | 0.650060 | | 1 2 | 3 2 | 161 | | 0.666585 | | 1 2 | 4 2 | 162 | | -0.206479 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047011 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040812 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366337 9.968543 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.008731233066328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4385 % Double Excitation Contribution : 4.5615 % ||T1||/||T2|| : 4.5741 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 | 159 | | 0.951265 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087190 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.066474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.480233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3549955022 9.6599190030 2 0.4026375678 10.9563255560 3 0.4781579723 13.0113402960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.020072971472416 @@ 2 2 -459.972430905820886 @@ 2 3 -459.896910501413402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.2996 % / 1.0257 % ||T1||/||T2|| : 8.6286 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 | 159 | | 0.937102 | | 1 2 | 4 2 | 162 | | 0.256891 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037651 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025680 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1858 % / 0.7840 % ||T1||/||T2|| : 10.1051 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 | 159 | | 0.207318 | | 1 2 | 2 2 | 160 | | 0.546166 | | 1 2 | 3 2 | 161 | | 0.741942 | | 1 2 | 4 2 | 162 | | -0.230843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005414 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005462 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005325 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004031 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008040 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005138 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010528 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006513 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008562 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004869 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006479 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004207 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006333 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004601 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006597 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006630 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004300 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004009 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009360 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013258 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004509 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006404 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004173 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007468 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008808 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006792 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005350 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008065 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004082 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004414 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006053 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016791 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009538 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006479 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005666 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005511 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004752 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004842 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004079 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004698 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005576 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004168 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004737 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005539 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005325 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006663 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006703 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007517 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005813 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007373 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008755 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005404 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004361 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006665 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010771 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005383 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007127 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005074 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005558 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007538 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004479 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007738 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004040 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008337 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009112 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005861 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005811 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004195 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006767 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015383 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005173 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004073 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008009 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005666 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004051 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004629 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010052 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005991 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013809 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004134 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006740 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006302 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009617 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004349 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004484 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005734 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004734 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004300 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004359 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016899 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006589 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006810 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004173 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004255 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004296 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005542 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004387 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006343 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004387 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005721 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004051 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004629 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010052 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005991 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013809 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004134 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006302 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009617 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005813 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007373 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005576 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004978 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004168 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006317 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004266 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004300 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005861 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004349 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006740 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004195 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005350 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004030 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005589 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004540 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004173 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005666 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005391 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004213 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005726 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004116 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006159 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004253 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005734 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004173 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.003939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6606 % Double Excitation Contribution (+/-): 0.2840 % / 1.0554 % ||T1||/||T2|| : 8.5826 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 | 160 | | 0.784788 | | 1 2 | 3 2 | 161 | | -0.579262 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025492 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029466 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.034792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023146 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= 0.478158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354994 9.659871 2 0.402638 10.956329 3 0.478157 13.011306 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 -459.896911752205938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.2996 % / 1.0257 % ||T1||/||T2|| : 8.6286 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 | 159 | | 0.937105 | | 1 2 | 4 2 | 162 | | 0.256888 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037651 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025680 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1858 % / 0.7840 % ||T1||/||T2|| : 10.1051 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 | 159 | | 0.207304 | | 1 2 | 2 2 | 160 | | 0.546171 | | 1 2 | 3 2 | 161 | | 0.741942 | | 1 2 | 4 2 | 162 | | -0.230847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005414 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005462 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005325 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004031 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008040 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005138 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010528 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006513 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008562 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004870 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006479 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004207 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006333 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004601 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006597 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006630 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004300 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004009 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009361 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013258 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004509 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006404 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004173 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007468 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008808 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006792 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005350 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008065 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004082 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004414 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006053 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016791 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009538 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006479 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005666 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005511 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004752 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004842 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004079 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004698 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005576 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004168 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004737 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005539 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005325 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006663 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006703 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007517 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005813 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007373 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008754 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005404 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004361 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006665 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010771 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005383 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007127 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005074 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005559 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007538 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004479 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007738 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004040 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008337 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009111 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005861 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005811 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004195 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006767 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015383 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005173 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004073 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008009 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005666 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004050 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004629 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010052 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005991 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013809 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004134 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006740 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006302 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009617 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004349 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004484 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005734 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004734 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004300 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004359 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016899 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006589 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006810 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004173 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004255 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004296 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005542 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004387 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006343 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004387 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005721 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004050 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004629 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010052 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005991 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013809 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004134 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006302 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009617 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005813 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007373 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005576 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004978 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004168 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006317 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004266 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004300 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005861 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004349 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006740 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004195 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005350 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004030 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005589 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004540 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004173 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005666 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005391 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004213 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005726 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004116 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006159 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004253 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005734 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004173 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.003939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6606 % Double Excitation Contribution (+/-): 0.2840 % / 1.0554 % ||T1||/||T2|| : 8.5826 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 | 160 | | 0.784784 | | 1 2 | 3 2 | 161 | | -0.579267 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025492 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029466 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.034792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023146 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= 0.402638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355063 9.661764 2 0.402709 10.958266 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.972359590778467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6830 % Double Excitation Contribution (+/-): 0.2974 % / 1.0197 % ||T1||/||T2|| : 8.6562 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 | 159 | | 0.937168 | | 1 2 | 4 2 | 162 | | 0.256845 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037458 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025483 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0336 % Double Excitation Contribution (+/-): 0.1850 % / 0.7814 % ||T1||/||T2|| : 10.1229 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 | 159 | | 0.207269 | | 1 2 | 2 2 | 160 | | 0.546212 | | 1 2 | 3 2 | 161 | | 0.741953 | | 1 2 | 4 2 | 162 | | -0.230845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005125 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005407 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005454 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005321 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004022 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004029 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008028 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005129 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010512 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006504 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008548 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004868 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006477 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004199 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006301 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004583 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006582 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006620 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004294 | | 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004007 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009313 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013200 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004501 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006395 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004172 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007429 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008766 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006770 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005341 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008053 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004075 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004413 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006051 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016749 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009524 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006474 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005664 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005509 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004735 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004828 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004076 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004691 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005560 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004159 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004725 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005529 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005316 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006653 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006689 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007503 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005812 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007370 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008703 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005382 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004353 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006613 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010704 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005355 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007093 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005064 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005534 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007514 | | 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004469 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007725 | | 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004038 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008319 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009101 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005853 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005808 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004192 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006738 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015328 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005160 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004066 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007999 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005664 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004041 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004623 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010039 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005983 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013790 | | 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004131 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006734 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006290 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009602 | | 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004344 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004466 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005722 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004724 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004290 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004355 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016846 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006578 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006805 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004172 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004253 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004290 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005530 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004377 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006331 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004380 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005714 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004041 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004623 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010039 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005983 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013790 | | 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004131 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006290 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009602 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005812 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007370 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005560 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004968 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004159 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006307 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004262 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004294 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005853 | | 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004344 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006734 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004192 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005341 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004019 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005579 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004534 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.003932 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004172 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005664 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005388 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004199 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005717 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004107 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006150 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004250 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005726 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004172 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.003932 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355106 9.662934 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.019962176262368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6876 % Double Excitation Contribution (+/-): 0.2961 % / 1.0163 % ||T1||/||T2|| : 8.6716 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 | 159 | | 0.937204 | | 1 2 | 4 2 | 162 | | 0.256819 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037357 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025386 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022912 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.488668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3662063087 9.9649805667 2 0.4367070799 11.8834041371 3 0.4860433468 13.2259122527 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.008862164946891 @@ 3 2 -459.938361393813807 @@ 3 3 -459.889025126856893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3954 % Double Excitation Contribution : 4.6046 % ||T1||/||T2|| : 4.5516 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 | 181 | | 0.951026 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087859 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8260 % Double Excitation Contribution : 4.1740 % ||T1||/||T2|| : 4.7914 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 | 182 | | 0.649995 | | 1 3 | 3 2 | 183 | | 0.666563 | | 1 3 | 4 2 | 184 | | -0.206519 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047614 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2607 % Double Excitation Contribution : 4.7393 % ||T1||/||T2|| : 4.4833 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 | 182 | | 0.703383 | | 1 3 | 3 2 | 183 | | -0.655108 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054202 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065668 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050711 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.063052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043540 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= 0.486043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366207 9.965006 2 0.436709 11.883468 3 0.486045 13.225955 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 -459.889023564520357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3954 % Double Excitation Contribution : 4.6046 % ||T1||/||T2|| : 4.5516 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 | 181 | | 0.951026 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087859 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8260 % Double Excitation Contribution : 4.1740 % ||T1||/||T2|| : 4.7914 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 | 182 | | 0.650000 | | 1 3 | 3 2 | 183 | | 0.666559 | | 1 3 | 4 2 | 184 | | -0.206519 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047614 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2607 % Double Excitation Contribution : 4.7393 % ||T1||/||T2|| : 4.4833 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 | 182 | | 0.703376 | | 1 3 | 3 2 | 183 | | -0.655115 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054202 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065668 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050711 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.063052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043540 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= 0.436709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366262 9.966503 2 0.436770 11.885124 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.938298199171015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4143 % Double Excitation Contribution : 4.5857 % ||T1||/||T2|| : 4.5615 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 | 181 | | 0.951133 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087565 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.066865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8359 % Double Excitation Contribution : 4.1641 % ||T1||/||T2|| : 4.7974 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 | 182 | | 0.650060 | | 1 3 | 3 2 | 183 | | 0.666585 | | 1 3 | 4 2 | 184 | | -0.206479 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047489 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040812 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366337 9.968543 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.008731233066385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4385 % Double Excitation Contribution : 4.5615 % ||T1||/||T2|| : 4.5741 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 | 181 | | 0.951265 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087190 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.066474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.480233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3549955022 9.6599190030 2 0.4026375678 10.9563255560 3 0.4781579723 13.0113402960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.020072971472530 @@ 3 2 -459.972430905820886 @@ 3 3 -459.896910501413913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.2996 % / 1.0257 % ||T1||/||T2|| : 8.6286 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 | 181 | | 0.937102 | | 1 3 | 4 2 | 184 | | 0.256891 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037651 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032789 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1858 % / 0.7840 % ||T1||/||T2|| : 10.1051 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 | 181 | | 0.207318 | | 1 3 | 2 2 | 182 | | 0.546166 | | 1 3 | 3 2 | 183 | | 0.741942 | | 1 3 | 4 2 | 184 | | -0.230843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005414 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005462 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005325 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004051 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004629 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010052 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005991 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013809 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004134 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006302 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009617 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005813 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007373 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004031 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008040 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005138 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010528 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006513 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008562 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004869 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006479 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004978 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006317 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004266 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004207 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008755 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005404 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004361 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004040 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013258 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006404 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004173 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016899 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006589 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006810 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004173 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004255 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008337 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009112 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005861 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005811 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004195 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007468 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008808 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006792 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005350 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008065 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004082 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004414 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006053 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006302 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009617 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004349 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004296 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004737 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005539 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005542 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004387 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006343 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004387 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005721 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007517 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006333 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004601 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004698 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010771 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007127 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005074 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006597 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006630 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004300 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004009 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005558 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007538 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004479 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007738 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015383 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004073 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008009 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005666 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016791 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009538 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006479 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005666 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005511 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004752 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004842 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004079 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004051 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004629 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010052 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005991 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013809 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004134 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006740 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004734 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005325 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004300 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006663 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005813 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007373 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004359 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004300 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005861 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004349 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006740 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004195 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005350 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005666 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006665 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009360 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006767 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005576 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004213 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004484 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005726 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005173 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004116 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004168 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006159 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004253 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004030 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004540 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005576 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004168 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004173 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005383 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005589 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005734 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006703 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005734 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004509 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004173 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005666 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.003939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6606 % Double Excitation Contribution (+/-): 0.2840 % / 1.0554 % ||T1||/||T2|| : 8.5826 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 | 182 | | 0.784788 | | 1 3 | 3 2 | 183 | | -0.579262 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029466 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.034792 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023146 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= 0.478158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354994 9.659871 2 0.402638 10.956329 3 0.478157 13.011306 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 -459.896911752206734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.2996 % / 1.0257 % ||T1||/||T2|| : 8.6286 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 | 181 | | 0.937105 | | 1 3 | 4 2 | 184 | | 0.256888 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037651 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032789 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1858 % / 0.7840 % ||T1||/||T2|| : 10.1051 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 | 181 | | 0.207304 | | 1 3 | 2 2 | 182 | | 0.546171 | | 1 3 | 3 2 | 183 | | 0.741942 | | 1 3 | 4 2 | 184 | | -0.230847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005414 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005462 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005325 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004050 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004629 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010052 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005991 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013809 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004134 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006302 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009617 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005813 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007373 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004031 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008040 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005138 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010528 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006513 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008562 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004870 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006479 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004978 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006317 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004266 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004207 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008754 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005404 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004361 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004040 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013258 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006404 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004173 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016899 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006589 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006810 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004173 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004255 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008337 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009111 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005861 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005811 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004195 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007468 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008808 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006792 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005350 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008065 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004082 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004414 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006053 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006302 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009617 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004349 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004296 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004737 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005539 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005542 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004387 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006343 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004387 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005721 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007517 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006333 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004601 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004698 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010771 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007127 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005074 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006597 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006630 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004300 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004009 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005559 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007538 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004479 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007738 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015383 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004073 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008009 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005666 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016791 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009538 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006479 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005666 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005511 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004752 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004842 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004079 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004050 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004629 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010052 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005991 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013809 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004134 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006740 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004734 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005325 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004300 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006663 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005813 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007373 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004359 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004300 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005861 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004349 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006740 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004195 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005350 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005666 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006665 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009361 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006767 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005576 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004213 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004484 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005726 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005173 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004116 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004168 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006159 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004253 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004030 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004540 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005576 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004168 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004173 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005383 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005589 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005734 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006703 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005734 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004509 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004173 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005666 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.003939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6606 % Double Excitation Contribution (+/-): 0.2840 % / 1.0554 % ||T1||/||T2|| : 8.5826 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 | 182 | | 0.784784 | | 1 3 | 3 2 | 183 | | -0.579267 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029466 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.034792 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023146 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= 0.402638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355063 9.661764 2 0.402709 10.958266 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.972359590778638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6830 % Double Excitation Contribution (+/-): 0.2974 % / 1.0197 % ||T1||/||T2|| : 8.6562 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 | 181 | | 0.937168 | | 1 3 | 4 2 | 184 | | 0.256845 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037458 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032573 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0336 % Double Excitation Contribution (+/-): 0.1850 % / 0.7814 % ||T1||/||T2|| : 10.1229 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 | 181 | | 0.207269 | | 1 3 | 2 2 | 182 | | 0.546212 | | 1 3 | 3 2 | 183 | | 0.741953 | | 1 3 | 4 2 | 184 | | -0.230845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005125 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005407 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005454 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005321 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004022 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004041 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004623 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010039 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005983 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013790 | | 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004131 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006290 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009602 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005812 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007370 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004029 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008028 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005129 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010512 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006504 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008548 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004868 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006477 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004968 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006307 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004262 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004199 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008703 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005382 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004353 | | 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004038 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013200 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006395 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004172 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016846 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006578 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006805 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004172 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004253 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008319 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009101 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005853 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005808 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004192 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007429 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008766 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006770 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005341 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008053 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004075 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004413 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006051 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006290 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009602 | | 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004344 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004290 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004725 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005529 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005530 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004377 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006331 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004380 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005714 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007503 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006301 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004583 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004691 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010704 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007093 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005064 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006582 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006620 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004294 | | 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004007 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005534 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007514 | | 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004469 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007725 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015328 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004066 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007999 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005664 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016749 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009524 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006474 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005664 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005509 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004735 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004828 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004076 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004041 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004623 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010039 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005983 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013790 | | 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004131 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006734 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004724 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005316 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004290 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006653 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005812 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007370 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004355 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004294 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005853 | | 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004344 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006734 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004192 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005341 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005664 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006613 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009313 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006738 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005560 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004199 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004466 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005717 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005160 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004107 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004159 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006150 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004250 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004019 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004534 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005560 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004159 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004172 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005355 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005579 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005722 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006689 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005726 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004501 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.003932 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004172 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005664 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.003932 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355106 9.662934 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.019962176262482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6876 % Double Excitation Contribution (+/-): 0.2961 % / 1.0163 % ||T1||/||T2|| : 8.6716 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 | 181 | | 0.937204 | | 1 3 | 4 2 | 184 | | 0.256819 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037357 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032465 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022912 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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= 0.562068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5168710478 14.0647766695 2 0.5206029896 14.1663279715 3 0.5610791487 15.2677402874 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.858197425836750 @@ 4 2 -459.854465484041782 @@ 4 3 -459.813989324968759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3916 % Double Excitation Contribution : 4.6084 % ||T1||/||T2|| : 4.5497 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 | 125 | | 0.687272 | | 3 2 | 1 2 | 79 | | 0.687272 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063851 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056366 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056366 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5639 % Double Excitation Contribution : 4.4361 % ||T1||/||T2|| : 4.6414 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 | 125 | | -0.687560 | | 3 2 | 1 2 | 79 | | 0.687560 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053746 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053746 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053746 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9230 % Double Excitation Contribution : 4.0770 % ||T1||/||T2|| : 4.8506 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 | 126 | | -0.687403 | | 3 2 | 2 2 | 80 | | 0.687403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009636 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010975 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009636 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010975 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010130 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012134 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016764 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032883 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016309 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032883 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016309 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012467 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011331 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021875 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009148 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008207 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019983 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021875 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008207 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019983 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032883 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021875 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016309 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008207 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019983 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010130 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012467 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012134 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011331 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016764 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032883 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021875 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009148 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016309 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008207 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019983 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012150 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016143 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008270 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008270 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012150 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012150 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012150 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016143 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008270 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016143 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016143 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008270 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012287 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011421 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.016396 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011989 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012287 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008798 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012134 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014575 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020097 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011491 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008880 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018735 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013814 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020917 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012220 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.016396 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009266 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034760 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016482 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014458 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018735 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012598 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008526 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009351 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008684 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020917 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012220 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.016396 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012287 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010500 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009471 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018414 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020917 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010019 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012220 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018213 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010584 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018735 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010787 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008115 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018735 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009266 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011421 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.016396 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011989 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012287 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008798 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016482 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014458 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018735 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012598 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012134 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014575 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010787 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008115 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018735 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018735 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013814 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018213 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008526 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009351 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010500 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009471 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018414 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020917 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010019 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012220 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010584 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018735 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034760 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020097 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011491 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008880 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.008077 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= 0.561079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516872 14.064798 2 0.520604 14.166345 3 0.561080 15.267763 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 -459.813988502690336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3916 % Double Excitation Contribution : 4.6084 % ||T1||/||T2|| : 4.5497 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 | 125 | | 0.687272 | | 3 2 | 1 2 | 79 | | 0.687272 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063851 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056366 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056366 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5639 % Double Excitation Contribution : 4.4361 % ||T1||/||T2|| : 4.6414 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 | 125 | | -0.687560 | | 3 2 | 1 2 | 79 | | 0.687560 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053746 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053746 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053746 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9230 % Double Excitation Contribution : 4.0770 % ||T1||/||T2|| : 4.8506 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 | 126 | | -0.687403 | | 3 2 | 2 2 | 80 | | 0.687403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009636 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010975 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009636 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010975 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010130 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012134 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016764 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032883 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016309 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032883 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016309 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012467 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011331 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021875 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009148 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008207 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019983 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021875 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008207 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019983 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032883 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021875 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016309 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008207 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019983 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010130 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012467 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012134 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011331 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016764 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032883 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021875 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009148 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016309 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008207 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019983 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012150 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016143 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008270 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008270 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012150 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012150 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012150 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016143 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008270 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016143 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016143 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008270 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012287 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011421 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.016396 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011989 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012287 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008798 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012134 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014575 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020097 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011491 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008880 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018735 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013814 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020917 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012220 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.016396 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009266 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034760 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016482 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014458 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018735 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012598 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008526 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009351 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008684 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020917 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012220 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.016396 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012287 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010500 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009471 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018414 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020917 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010019 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012220 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018213 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010584 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018735 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010787 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008115 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018735 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009266 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011421 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.016396 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011989 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012287 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008798 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016482 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014458 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018735 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012598 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012134 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014575 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010787 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008115 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018735 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018735 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013814 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018213 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008526 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009351 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010500 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009471 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018414 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020917 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010019 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012220 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010584 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018735 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034760 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020097 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011491 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008880 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.008077 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= 0.520604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516921 14.066145 2 0.520646 14.167490 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.854422762642400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4041 % Double Excitation Contribution : 4.5959 % ||T1||/||T2|| : 4.5562 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 | 125 | | 0.687319 | | 3 2 | 1 2 | 79 | | 0.687319 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063748 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056239 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056239 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5761 % Double Excitation Contribution : 4.4239 % ||T1||/||T2|| : 4.6481 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 | 125 | | -0.687604 | | 3 2 | 1 2 | 79 | | 0.687604 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053618 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053618 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053618 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516924 14.066223 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.858144261813379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4041 % Double Excitation Contribution : 4.5959 % ||T1||/||T2|| : 4.5562 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 | 125 | | 0.687319 | | 3 2 | 1 2 | 79 | | 0.687319 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063748 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056239 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056239 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042876 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.537232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5063293419 13.7779222587 2 0.5215445656 14.1919495564 3 0.5370040945 14.6126247388 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.868739131786526 @@ 4 2 -459.853523908093393 @@ 4 3 -459.838064379128696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8434 % Double Excitation Contribution (+/-): 0.2144 % / 0.9422 % ||T1||/||T2|| : 9.2446 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 | 125 | | 0.697750 | | 3 2 | 1 2 | 79 | | 0.697750 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025811 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6296 % Double Excitation Contribution (+/-): 0.2325 % / 1.1379 % ||T1||/||T2|| : 8.4836 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 | 125 | | -0.698814 | | 3 2 | 1 2 | 79 | | 0.698814 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031082 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0928 % Double Excitation Contribution (+/-): 0.1543 % / 0.7529 % ||T1||/||T2|| : 10.4516 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 | 126 | | 0.694574 | | 3 2 | 2 2 | 80 | | 0.694574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003811 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003811 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005275 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005619 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005275 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005619 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004550 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005232 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004198 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008143 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005404 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004758 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016560 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008289 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005729 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005046 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004367 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010317 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004058 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009546 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004758 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016560 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004367 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010317 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008289 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004058 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009546 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004550 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005232 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004198 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008143 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005729 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005046 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005404 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005820 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003911 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005387 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003911 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004066 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.006522 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005337 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004066 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004178 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.006522 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008360 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004344 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005387 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007073 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008360 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005551 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003969 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004344 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005820 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005610 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007399 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004783 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008509 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005994 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004008 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003862 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006308 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004422 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004228 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006076 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004160 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007373 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007455 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005903 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004605 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004983 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017274 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005753 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006811 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006204 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004294 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004014 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004462 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004932 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004543 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006106 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005315 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004768 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009347 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006380 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010915 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005099 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006188 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009170 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004932 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005335 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009586 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005326 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003887 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005610 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007399 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004783 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008509 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005994 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004008 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003862 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006308 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004422 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005753 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006811 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006204 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004294 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004228 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006076 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004160 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007373 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005326 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003887 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004983 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006106 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009170 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004014 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004462 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004932 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005315 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004768 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009347 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006380 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010915 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005099 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006188 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005335 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009586 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017274 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004932 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007455 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005903 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004605 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.003810 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= 0.537004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506329 13.777920 2 0.521544 14.191947 3 0.537004 14.612626 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 -459.838064337582807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8434 % Double Excitation Contribution (+/-): 0.2144 % / 0.9422 % ||T1||/||T2|| : 9.2446 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 | 125 | | 0.697750 | | 3 2 | 1 2 | 79 | | 0.697750 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025811 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6296 % Double Excitation Contribution (+/-): 0.2325 % / 1.1379 % ||T1||/||T2|| : 8.4836 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 | 125 | | -0.698814 | | 3 2 | 1 2 | 79 | | 0.698814 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031082 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0928 % Double Excitation Contribution (+/-): 0.1543 % / 0.7529 % ||T1||/||T2|| : 10.4516 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 | 126 | | 0.694574 | | 3 2 | 2 2 | 80 | | 0.694574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003811 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003811 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005275 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005619 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005275 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005619 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004550 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005232 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004198 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008143 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005404 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004758 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016560 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008289 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005729 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005046 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004367 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010317 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004058 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009546 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004758 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016560 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004367 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010317 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008289 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004058 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009546 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004550 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005232 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004198 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008143 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005729 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005046 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005404 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005820 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003911 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005387 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003911 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004066 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.006522 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005337 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004066 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004178 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.006522 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008360 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004344 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005387 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007073 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008360 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005551 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003969 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004344 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005820 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005610 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007399 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004783 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008509 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005994 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004008 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003862 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006308 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004422 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004228 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006076 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004160 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007373 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007455 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005903 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004605 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004983 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017274 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005753 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006811 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006204 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004294 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004014 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004462 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004932 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004543 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006106 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005315 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004768 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009347 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006380 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010915 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005099 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006188 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009170 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004932 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005335 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009586 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005326 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003887 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005610 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007399 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004783 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008509 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005994 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004008 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003862 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006308 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004422 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005753 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006811 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006204 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004294 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004228 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006076 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004160 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007373 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005326 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003887 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004983 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006106 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009170 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004014 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004462 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004932 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005315 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004768 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009347 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006380 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010915 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005099 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006188 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005335 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009586 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017274 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004932 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007455 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005903 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004605 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.003810 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= 0.521544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506343 13.778299 2 0.521561 14.192399 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.853507403866047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.2142 % / 0.9413 % ||T1||/||T2|| : 9.2490 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 | 125 | | 0.697755 | | 3 2 | 1 2 | 79 | | 0.697755 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025787 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6310 % Double Excitation Contribution (+/-): 0.2322 % / 1.1368 % ||T1||/||T2|| : 8.4880 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 | 125 | | -0.698819 | | 3 2 | 1 2 | 79 | | 0.698819 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031061 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023401 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506339 13.778180 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.868729656833523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8445 % Double Excitation Contribution (+/-): 0.2142 % / 0.9413 % ||T1||/||T2|| : 9.2490 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 | 125 | | 0.697755 | | 3 2 | 1 2 | 79 | | 0.697755 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025787 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021499 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9924789756 Total MP2 energy: -460.3497333349 Total CC2 energy: -460.3508561393 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5221110 | 14.20736 | 114590.108 | 97.62 | | ^1A1 | 2 | 0.5465207 | 14.87159 | 119947.435 | 96.36 | | ^1A1 | 3 | 0.5681504 | 15.46016 | 124694.594 | 96.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4889228 | 13.30427 | 107306.158 | 99.41 | | ^3A1 | 2 | 0.5066289 | 13.78607 | 111192.189 | 99.40 | | ^3A1 | 3 | 0.5101068 | 13.88071 | 111955.511 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3693786 | 10.05130 | 81069.225 | 96.86 | | ^1B1 | 2 | 0.4421789 | 12.03230 | 97047.049 | 97.39 | | ^1B1 | 3 | 0.4911773 | 13.36561 | 107800.946 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3577924 | 9.73603 | 78526.353 | 99.06 | | ^3B1 | 2 | 0.4063667 | 11.05780 | 89187.172 | 99.36 | | ^3B1 | 3 | 0.4822551 | 13.12283 | 105842.768 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3693786 | 10.05130 | 81069.225 | 96.86 | | ^1B2 | 2 | 0.4421789 | 12.03230 | 97047.049 | 97.39 | | ^1B2 | 3 | 0.4911773 | 13.36561 | 107800.946 | 96.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3577924 | 9.73603 | 78526.353 | 99.06 | | ^3B2 | 2 | 0.4063667 | 11.05780 | 89187.172 | 99.36 | | ^3B2 | 3 | 0.4822551 | 13.12283 | 105842.768 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5221111 | 14.20737 | 114590.142 | 97.11 | | ^1A2 | 2 | 0.5257934 | 14.30757 | 115398.313 | 97.26 | | ^1A2 | 3 | 0.5680972 | 15.45871 | 124682.923 | 97.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5101068 | 13.88071 | 111955.511 | 99.23 | | ^3A2 | 2 | 0.5269514 | 14.33908 | 115652.466 | 99.11 | | ^3A2 | 3 | 0.5414101 | 14.73252 | 118825.792 | 99.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8287451875 2 ^1A1 -459.8043354077 3 ^1A1 -459.7827057605 1 ^3A1 -459.8619333059 2 ^3A1 -459.8442272436 3 ^3A1 -459.8407492917 1 ^1B1 -459.9814775674 2 ^1B1 -459.9086772430 3 ^1B1 -459.8596788837 1 ^3B1 -459.9930637457 2 ^3B1 -459.9444894816 3 ^3B1 -459.8686010003 1 ^1B2 -459.9814775674 2 ^1B2 -459.9086772430 3 ^1B2 -459.8596788837 1 ^3B2 -459.9930637457 2 ^3B2 -459.9444894816 3 ^3B2 -459.8686010003 1 ^1A2 -459.8287450310 2 ^1A2 -459.8250627332 3 ^1A2 -459.7827589355 1 ^3A2 -459.8407492944 2 ^3A2 -459.8239047254 3 ^3A2 -459.8094459894 Total SCF energy: -459.9924789756 Total RSTAR energy: -460.3508561393 Total CCSD energy: -460.3643825892 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5191292 | 14.12623 | 113935.696 | 96.79 | | ^1A1 | 2 | 0.5426648 | 14.76666 | 119101.165 | 95.14 | | ^1A1 | 3 | 0.5663039 | 15.40991 | 124289.334 | 95.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4875595 | 13.26717 | 107006.950 | 99.28 | | ^3A1 | 2 | 0.5031233 | 13.69068 | 110422.810 | 99.19 | | ^3A1 | 3 | 0.5080603 | 13.82502 | 111506.353 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3688015 | 10.03560 | 80942.570 | 96.26 | | ^1B1 | 2 | 0.4384065 | 11.92965 | 96219.115 | 96.39 | | ^1B1 | 3 | 0.4886676 | 13.29732 | 107250.142 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3569157 | 9.71217 | 78333.935 | 98.94 | | ^3B1 | 2 | 0.4033815 | 10.97657 | 88532.015 | 99.17 | | ^3B1 | 3 | 0.4802332 | 13.06781 | 105399.004 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3688015 | 10.03560 | 80942.570 | 96.26 | | ^1B2 | 2 | 0.4384065 | 11.92965 | 96219.115 | 96.39 | | ^1B2 | 3 | 0.4886676 | 13.29732 | 107250.142 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3569157 | 9.71217 | 78333.935 | 98.94 | | ^3B2 | 2 | 0.4033815 | 10.97657 | 88532.015 | 99.17 | | ^3B2 | 3 | 0.4802332 | 13.06781 | 105399.004 | 98.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5191291 | 14.12622 | 113935.665 | 96.16 | | ^1A2 | 2 | 0.5228207 | 14.22667 | 114745.869 | 96.35 | | ^1A2 | 3 | 0.5620683 | 15.29466 | 123359.722 | 96.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5080612 | 13.82505 | 111506.552 | 99.05 | | ^3A2 | 2 | 0.5233945 | 14.24229 | 114871.809 | 98.87 | | ^3A2 | 3 | 0.5372322 | 14.61883 | 117908.836 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8452533553 2 ^1A1 -459.8217177487 3 ^1A1 -459.7980787082 1 ^3A1 -459.8768230472 2 ^3A1 -459.8612592413 3 ^3A1 -459.8563222564 1 ^1B1 -459.9955810993 2 ^1B1 -459.9259760395 3 ^1B1 -459.8757149829 1 ^3B1 -460.0074669179 2 ^3B1 -459.9610010422 3 ^3B1 -459.8841493876 1 ^1B2 -459.9955810993 2 ^1B2 -459.9259760395 3 ^1B2 -459.8757149829 1 ^3B2 -460.0074669179 2 ^3B2 -459.9610010422 3 ^3B2 -459.8841493876 1 ^1A2 -459.8452534989 2 ^1A2 -459.8415619383 3 ^1A2 -459.8023143321 1 ^3A2 -459.8563213494 2 ^3A2 -459.8409881136 3 ^3A2 -459.8271503959 Total SCF energy: -459.9924789756 Total RSTAR energy: -460.3643825892 Total CC3 energy: -460.3750684737 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5169280 | 14.06633 | 113452.581 | 96.19 | | ^1A1 | 2 | 0.5395247 | 14.68121 | 118411.992 | 93.79 | | ^1A1 | 3 | 0.5624638 | 15.30542 | 123446.530 | 94.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4867380 | 13.24482 | 106826.646 | 99.14 | | ^3A1 | 2 | 0.5025693 | 13.67561 | 110301.218 | 99.05 | | ^3A1 | 3 | 0.5063561 | 13.77865 | 111132.311 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3663372 | 9.96854 | 80401.730 | 95.44 | | ^1B1 | 2 | 0.4367703 | 11.88512 | 95859.994 | 95.84 | | ^1B1 | 3 | 0.4860449 | 13.22595 | 106674.526 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3551063 | 9.66293 | 77936.823 | 98.69 | | ^3B1 | 2 | 0.4027089 | 10.95827 | 88384.383 | 99.03 | | ^3B1 | 3 | 0.4781567 | 13.01131 | 104943.269 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3663372 | 9.96854 | 80401.730 | 95.44 | | ^1B2 | 2 | 0.4367703 | 11.88512 | 95859.994 | 95.84 | | ^1B2 | 3 | 0.4860449 | 13.22595 | 106674.526 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3551063 | 9.66293 | 77936.823 | 98.69 | | ^3B2 | 2 | 0.4027089 | 10.95827 | 88384.383 | 99.03 | | ^3B2 | 3 | 0.4781567 | 13.01131 | 104943.269 | 98.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5169242 | 14.06622 | 113451.750 | 95.40 | | ^1A2 | 2 | 0.5206457 | 14.16749 | 114268.524 | 95.58 | | ^1A2 | 3 | 0.5610800 | 15.26776 | 123142.819 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5063388 | 13.77818 | 111128.524 | 98.84 | | ^3A2 | 2 | 0.5215611 | 14.19240 | 114469.422 | 98.63 | | ^3A2 | 3 | 0.5370041 | 14.61263 | 117858.784 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8581404748 2 ^1A1 -459.8355437338 3 ^1A1 -459.8126046900 1 ^3A1 -459.8883304551 2 ^3A1 -459.8724991396 3 ^3A1 -459.8687124032 1 ^1B1 -460.0087312331 2 ^1B1 -459.9382981992 3 ^1B1 -459.8890235645 1 ^3B1 -460.0199621763 2 ^3B1 -459.9723595908 3 ^3B1 -459.8969117522 1 ^1B2 -460.0087312331 2 ^1B2 -459.9382981992 3 ^1B2 -459.8890235645 1 ^3B2 -460.0199621763 2 ^3B2 -459.9723595908 3 ^3B2 -459.8969117522 1 ^1A2 -459.8581442618 2 ^1A2 -459.8544227626 3 ^1A2 -459.8139885027 1 ^3A2 -459.8687296568 2 ^3A2 -459.8535074039 3 ^3A2 -459.8380643376 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 40712.119 44977.599 Date and time (Linux) : Thu Jan 23 07:39:42 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 18 minutes 36 seconds Total wall time used in DALTON: 12 hours 29 minutes 39 seconds Date and time (Linux) : Thu Jan 23 07:39:42 2020 Host name : nazare092.cluster