************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 08:22:04 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.700 ******************************************************************* *********** 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 0.04762259 Isotope 1 1 : 0.00000000 0.00000000 -1.65237741 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 -1.6523774124 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.792767 0.000000 1.000000 0.000000 IC 0.792767 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 637487.44 MHz ( 21.264292 cm-1) @ Nuclear repulsion energy : 10.000000000000 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 -0.84279342 -2.14216707 -7.14550021 Time used in DERHAM is 0.12 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 1.89 seconds Total CPU time used in HERMIT: 2.20 seconds Total wall time used in HERMIT: 0.56 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 -104.884703 -10.702401 -8.074881 -2.594948 -0.673588 -0.256542 -0.222224 -0.052232 -0.014629 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 08:22:04 2020 Host name : nazare034.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -459.708090022 2.23D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001564 @ MULPOP H 0.14; Cl -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.914623744 4.93D-01 -2.07D-01 5 2 2 0 Virial theorem: -V/T = 1.995935 @ MULPOP H 0.25; Cl -0.25; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.926723138 1.19D-01 -1.21D-02 5 2 2 0 Virial theorem: -V/T = 1.997486 @ MULPOP H 0.28; Cl -0.28; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.927952822 2.79D-02 -1.23D-03 5 2 2 0 Virial theorem: -V/T = 1.997163 @ MULPOP H 0.29; Cl -0.29; ----------------------------------------------------------------------------- @ 5 -459.928047295 3.59D-03 -9.45D-05 5 2 2 0 Virial theorem: -V/T = 1.997184 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 6 -459.928049067 5.02D-04 -1.77D-06 5 2 2 0 Virial theorem: -V/T = 1.997186 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 7 -459.928049100 6.28D-05 -3.28D-08 5 2 2 0 Virial theorem: -V/T = 1.997185 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 8 -459.928049100 1.73D-05 -5.94D-10 5 2 2 0 Virial theorem: -V/T = 1.997185 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 9 -459.928049100 2.77D-06 -5.24D-11 5 2 2 0 Virial theorem: -V/T = 1.997185 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 10 -459.928049100 6.52D-07 -8.53D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.928049100215 6.52D-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 -104.81708998 -10.56317306 -8.03434212 -1.22549818 -0.69608988 0.12313867 0.23910893 0.29209214 0.48874187 0.51016901 0.74230357 0.93225013 1.00708989 1.18682994 1.46505225 1.52421116 1.67149404 1.70681600 2.12942379 2.29716058 2.47751554 2.56888653 2.97971499 3.32625367 3.92994228 2 B1 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960 1.12481294 1.36583626 1.54893428 1.79108637 2.27079445 2.33093175 3.41824492 3.84711329 3.89886476 4.28520631 4.42114208 4.96668902 5.45392044 6.45058043 6.68846497 8.16722219 8.92232612 3 B2 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960 1.12481294 1.36583626 1.54893428 1.79108637 2.27079445 2.33093175 3.41824492 3.84711329 3.89886476 4.28520631 4.42114208 4.96668902 5.45392044 6.45058043 6.68846497 8.16722219 8.92232612 4 A2 0.51016901 1.46505225 1.52421116 2.56888653 3.92994228 4.00255040 4.23639468 4.45857691 7.83684078 8.35584782 8.73146578 E(LUMO) : 0.12313867 au (symmetry 1) - E(HOMO) : -0.48751254 au (symmetry 3) ------------------------------------------ gap : 0.61065120 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.358 0.364 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.928049100215 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -469.928049100215 @ Final gradient norm: 0.000000651639 Date and time (Linux) : Thu Jan 23 08:22:05 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 0.0077 0.0206 -0.8380 0.7873 0.0600 0.1019 2 H :s -0.0006 -0.0022 -0.0061 0.0738 -0.0755 0.3513 -0.3720 3 H :s -0.0002 -0.0059 -0.0185 0.3658 -0.3584 1.2016 3.9025 4 H :s -0.0000 -0.0028 -0.0055 0.2417 -0.2208 3.8876 0.4447 5 H :pz 0.0002 0.0012 -0.0003 -0.0195 0.0156 0.0569 0.0960 6 H :pz -0.0010 -0.0019 0.0049 0.0100 -0.0206 -0.1248 -0.4685 7 H :pz -0.0001 -0.0007 -0.0018 0.0016 -0.0490 0.8313 0.7758 10 H :dzz -0.0000 0.0003 0.0006 -0.0037 0.0022 0.0110 -0.0050 11 H :dxx -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887 12 H :dyy -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887 13 H :dzz -0.0001 -0.0002 0.0009 -0.0001 -0.0091 0.1377 -0.1377 14 H :fxxz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267 15 H :fyyz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267 16 H :fzzz 0.0001 0.0002 -0.0003 -0.0028 0.0020 0.0301 0.0289 17 Cl :s -1.0001 0.0002 0.0000 0.0001 -0.0002 -0.0013 0.0033 18 Cl :s -0.0018 1.0067 -0.0040 0.0121 -0.0084 -0.0306 0.0512 19 Cl :s -0.0046 0.0225 0.0066 -0.8640 -0.4115 -0.3095 -0.0216 20 Cl :s -0.0008 -0.0090 0.0000 -0.0302 0.0163 0.8920 -0.4095 21 Cl :s 0.0032 0.0178 0.0028 0.0560 0.0952 -0.5842 -1.5350 22 Cl :s 0.0011 -0.0020 -0.0044 0.0988 -0.2139 -6.8525 1.1075 23 Cl :pz 0.0029 0.0021 -0.9881 -0.0152 0.0160 -0.1305 -0.2633 24 Cl :pz 0.0096 0.0216 0.0354 0.2658 -0.8245 -0.3305 -1.1092 25 Cl :pz -0.0059 -0.0148 -0.0201 0.0039 -0.0179 0.9077 1.9756 26 Cl :pz -0.0054 -0.0144 -0.0355 -0.0682 0.0014 -0.6033 -4.1992 27 Cl :pz -0.0022 -0.0052 -0.0072 -0.0558 0.0941 1.6472 2.6781 28 Cl :dxx 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569 29 Cl :dyy 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569 30 Cl :dzz 0.0005 -0.0011 0.0015 -0.0315 0.0457 0.0092 0.0265 31 Cl :dxx -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305 32 Cl :dyy -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305 33 Cl :dzz 0.0001 -0.0062 -0.0052 0.0382 -0.0530 0.0370 -0.0278 34 Cl :dxx 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761 35 Cl :dyy 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761 36 Cl :dzz 0.0001 -0.0011 0.0020 -0.0193 0.0582 0.3016 -0.8787 37 Cl :fxxz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318 38 Cl :fyyz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318 39 Cl :fzzz 0.0002 0.0008 0.0013 0.0016 -0.0020 0.0090 0.0125 40 Cl :fxxz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354 41 Cl :fyyz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354 42 Cl :fzzz 0.0000 0.0002 0.0016 0.0044 -0.0057 0.2165 0.6615 43 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136 44 Cl :g500 0.0001 -0.0012 -0.0002 0.0043 -0.0075 0.0097 -0.0272 45 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075 46 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136 47 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075 Orbital 8 9 10 11 12 13 14 1 H :s 0.1551 0.1571 -0.0000 0.8848 -0.5759 1.6240 -0.6569 2 H :s -0.9928 -0.6853 -0.0000 -0.4172 -4.2274 4.9718 -4.5625 3 H :s -3.2073 -5.8140 -0.0000 -10.5626 -22.6642 4.8033 -30.7405 4 H :s 2.9065 -5.2418 -0.0000 -0.1853 1.4172 -0.8184 -3.9894 5 H :pz 0.0554 -0.1284 -0.0000 0.5124 0.4004 -0.8021 0.2381 6 H :pz -0.6149 0.2999 -0.0000 -1.7558 -3.0782 4.4186 -2.3997 7 H :pz -1.4729 -2.6357 -0.0000 -0.0568 -7.0785 0.4625 -11.5696 8 H :dxx -0.0050 -0.0006 -0.0025 0.0092 -0.0056 0.0171 -0.0025 9 H :dyy -0.0050 -0.0006 0.0025 0.0092 -0.0056 0.0171 -0.0025 10 H :dzz -0.0164 -0.0201 0.0000 0.0215 -0.0492 0.0444 -0.0554 11 H :dxx -0.0963 -0.1089 0.0077 0.0497 -0.3435 0.6820 -0.4090 12 H :dyy -0.0963 -0.1089 -0.0077 0.0497 -0.3435 0.6820 -0.4090 13 H :dzz -0.2757 -0.2031 0.0000 0.3539 -0.8851 0.8313 -1.0896 14 H :fxxz 0.0169 -0.0364 -0.0007 0.1838 0.1412 -0.2679 0.0927 15 H :fyyz 0.0169 -0.0364 0.0007 0.1838 0.1412 -0.2679 0.0927 16 H :fzzz 0.0080 -0.0563 -0.0000 0.2161 0.1287 -0.2985 0.0568 17 Cl :s -0.0124 0.0080 0.0000 0.0056 -0.0232 -0.0012 0.0225 18 Cl :s -0.2191 0.1338 0.0000 0.1042 -0.4486 -0.0175 0.4421 19 Cl :s -0.4414 0.0443 0.0000 0.3857 -1.6718 -0.1391 1.6938 20 Cl :s 4.2682 -4.9514 -0.0000 -3.9690 7.0176 0.7424 -14.3683 21 Cl :s 3.5062 5.0138 0.0000 7.3917 12.6616 -7.8966 39.0261 22 Cl :s -17.2591 19.2538 0.0000 6.2217 -16.5501 0.7417 22.5469 23 Cl :pz -0.0126 0.3732 -0.0000 -0.0926 -0.1246 0.8067 0.0049 24 Cl :pz 0.2110 1.6770 -0.0000 -0.5300 -0.8583 2.5121 -0.3553 25 Cl :pz -0.1365 -2.6277 0.0000 0.6995 -0.5427 -6.8705 -1.9775 26 Cl :pz -2.9887 2.2875 -0.0000 -3.9265 -14.5888 25.6915 -15.5110 27 Cl :pz 1.3263 -3.9702 -0.0000 -1.7070 -0.3227 -1.8718 -3.4493 28 Cl :dxx 0.0834 -0.1332 -0.0691 -0.1181 0.2475 -0.0160 -0.1955 29 Cl :dyy 0.0834 -0.1332 0.0691 -0.1181 0.2475 -0.0160 -0.1955 30 Cl :dzz 0.1982 -0.0038 0.0000 0.0692 0.1511 0.0657 -0.3364 31 Cl :dxx 0.5590 -0.6882 -0.0493 -0.4390 0.7341 0.2473 -2.2677 32 Cl :dyy 0.5590 -0.6882 0.0493 -0.4390 0.7341 0.2473 -2.2677 33 Cl :dzz 0.8019 -0.6438 -0.0000 -0.8631 2.1433 -0.8427 -0.7473 34 Cl :dxx 2.5156 -2.4697 -0.4884 -1.1474 3.9667 0.2682 -3.3838 35 Cl :dyy 2.5156 -2.4697 0.4884 -1.1474 3.9667 0.2682 -3.3838 36 Cl :dzz 3.2413 -0.9544 0.0000 1.2141 7.9887 -2.6249 1.8609 37 Cl :fxxz 0.0117 -0.0195 -0.0006 -0.0211 0.0121 -0.0802 0.0029 38 Cl :fyyz 0.0117 -0.0195 0.0006 -0.0211 0.0121 -0.0802 0.0029 39 Cl :fzzz -0.0252 -0.0219 -0.0000 0.0006 -0.1002 0.0009 -0.1027 40 Cl :fxxz 0.1340 -0.6120 0.0126 0.1476 0.4136 -2.6463 0.0051 41 Cl :fyyz 0.1340 -0.6120 -0.0126 0.1476 0.4136 -2.6463 0.0051 42 Cl :fzzz 0.0184 -0.7584 0.0000 -0.1807 -0.2235 -2.0197 -0.6325 43 Cl :g500 0.0255 -0.0335 0.0080 -0.0289 0.0626 0.0008 -0.0660 44 Cl :g500 0.0509 -0.0671 -0.0000 -0.0578 0.1252 0.0017 -0.1319 45 Cl :g500 0.0611 -0.0618 0.0052 -0.0208 0.0689 0.0336 -0.2001 46 Cl :g500 0.0255 -0.0335 -0.0080 -0.0289 0.0626 0.0008 -0.0660 47 Cl :g500 0.0611 -0.0618 -0.0052 -0.0208 0.0689 0.0336 -0.2001 48 Cl :g500 0.0472 -0.0201 0.0000 0.0435 0.0654 -0.0273 -0.0840 Orbital 15 11 H :dxx 0.0484 12 H :dyy -0.0484 28 Cl :dxx 0.4538 29 Cl :dyy -0.4538 31 Cl :dxx -0.7902 32 Cl :dyy 0.7902 34 Cl :dxx -0.5213 35 Cl :dyy 0.5213 40 Cl :fxxz -0.0139 41 Cl :fyyz 0.0139 43 Cl :g500 0.1474 45 Cl :g500 0.1435 46 Cl :g500 -0.1474 47 Cl :g500 -0.1435 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598 2 H :px -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015 3 H :px -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593 5 H :dxz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564 6 H :fxxx 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 7 H :fxyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 8 H :fxzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351 9 Cl :px 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720 10 Cl :px -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499 11 Cl :px 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154 12 Cl :px 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347 13 Cl :px 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333 14 Cl :dxz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589 15 Cl :dxz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631 16 Cl :dxz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720 17 Cl :fxxx -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 18 Cl :fxyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 19 Cl :fxzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196 20 Cl :fxxx -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 21 Cl :fxyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 22 Cl :fxzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611 23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.5363 -1.5949 -1.5100 -1.6898 2 H :px 0.0000 2.9191 5.9815 5.6462 8.6214 3 H :px 0.0000 3.8319 -1.3828 -1.6417 3.3989 4 H :dxz -0.0000 0.0168 0.0035 0.0059 -0.0426 5 H :dxz 0.0000 1.3886 -0.6363 -0.6155 3.7038 6 H :fxxx 0.0015 -0.1788 -0.5893 -0.5559 -0.5867 7 H :fxyy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867 8 H :fxzz -0.0000 -0.0834 -0.6759 -0.6202 -0.3814 9 Cl :px 0.0000 0.3867 -0.5224 0.9328 1.5569 10 Cl :px 0.0000 1.3926 -2.6305 4.0762 5.0546 11 Cl :px -0.0000 -0.9605 6.7132 -9.6663 -6.8509 12 Cl :px -0.0000 -3.9141 -18.0743 26.0858 1.9293 13 Cl :px -0.0000 -0.6407 1.7806 -2.1235 -1.6936 14 Cl :dxz 0.0000 -0.1625 0.4126 0.4055 0.4384 15 Cl :dxz -0.0000 1.1919 -1.1912 -1.1213 1.9534 16 Cl :dxz -0.0000 2.5405 -0.1634 -0.3823 1.8832 17 Cl :fxxx 0.0216 0.0181 0.0904 -0.1684 -0.0274 18 Cl :fxyy -0.0647 0.0181 0.0904 -0.1684 -0.0274 19 Cl :fxzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887 20 Cl :fxxx -0.2169 0.3789 2.5678 -3.4504 -0.6439 21 Cl :fxyy 0.6508 0.3789 2.5678 -3.4504 -0.6439 22 Cl :fxzz -0.0000 -1.4920 2.1271 -3.7462 -2.4380 23 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847 24 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847 25 Cl :g500 0.0000 0.0856 0.1120 0.1060 0.3058 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598 2 H :py -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015 3 H :py -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593 5 H :dyz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564 6 H :fxxy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 7 H :fyyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344 8 H :fyzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351 9 Cl :py 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720 10 Cl :py -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499 11 Cl :py 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154 12 Cl :py 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347 13 Cl :py 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333 14 Cl :dyz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589 15 Cl :dyz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631 16 Cl :dyz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720 17 Cl :fxxy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 18 Cl :fyyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142 19 Cl :fyzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196 20 Cl :fxxy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 21 Cl :fyyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851 22 Cl :fyzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611 23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352 25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444 Orbital 8 9 10 11 12 1 H :py -0.0000 -0.5363 -1.5949 -1.5100 -1.6898 2 H :py -0.0000 2.9191 5.9815 5.6462 8.6214 3 H :py -0.0000 3.8319 -1.3828 -1.6417 3.3989 4 H :dyz -0.0000 0.0168 0.0035 0.0059 -0.0426 5 H :dyz -0.0000 1.3886 -0.6363 -0.6155 3.7038 6 H :fxxy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867 7 H :fyyy 0.0015 -0.1788 -0.5893 -0.5559 -0.5867 8 H :fyzz 0.0000 -0.0834 -0.6759 -0.6202 -0.3814 9 Cl :py 0.0000 0.3867 -0.5224 0.9328 1.5569 10 Cl :py 0.0000 1.3926 -2.6305 4.0762 5.0546 11 Cl :py -0.0000 -0.9605 6.7132 -9.6663 -6.8509 12 Cl :py -0.0000 -3.9141 -18.0743 26.0858 1.9293 13 Cl :py -0.0000 -0.6407 1.7806 -2.1235 -1.6936 14 Cl :dyz 0.0000 -0.1625 0.4126 0.4055 0.4384 15 Cl :dyz 0.0000 1.1919 -1.1912 -1.1213 1.9534 16 Cl :dyz -0.0000 2.5405 -0.1634 -0.3823 1.8832 17 Cl :fxxy -0.0647 0.0181 0.0904 -0.1684 -0.0274 18 Cl :fyyy 0.0216 0.0181 0.0904 -0.1684 -0.0274 19 Cl :fyzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887 20 Cl :fxxy 0.6508 0.3789 2.5678 -3.4504 -0.6439 21 Cl :fyyy -0.2169 0.3789 2.5678 -3.4504 -0.6439 22 Cl :fyzz 0.0000 -1.4920 2.1271 -3.7462 -2.4380 23 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847 24 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847 25 Cl :g500 -0.0000 0.0856 0.1120 0.1060 0.3058 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0051 0.0129 0.0102 0.1523 0.0000 -0.0103 -0.0632 2 H :dxy -0.0155 -0.0967 0.0115 -1.6852 0.0000 0.0102 -0.1813 3 H :fxyz 0.0014 -0.0005 0.0228 -0.0753 0.0000 -0.0153 -0.1175 4 Cl :dxy 0.1382 -0.9077 0.0829 0.1936 0.0000 -0.3717 0.0178 5 Cl :dxy 0.0986 1.5804 -0.1454 -0.2255 -0.0000 -2.4540 0.0849 6 Cl :dxy 0.9768 1.0426 -0.0645 0.3334 0.0000 -0.6101 0.0258 7 Cl :fxyz 0.0012 0.0008 -0.0931 0.0013 0.0000 0.0405 1.1738 8 Cl :fxyz -0.0253 0.0279 1.0629 -0.9765 -0.0000 -0.0191 -0.7775 9 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 -0.2887 0.4420 -0.0287 10 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 0.2887 0.4420 -0.0287 11 Cl :g500 -0.0104 -0.2869 0.0047 0.1369 0.0000 0.3224 0.1708 Orbital 8 9 10 1 H :dxy 0.0258 -0.2580 1.2440 2 H :dxy -1.1976 1.4495 -0.4065 3 H :fxyz -0.1538 1.5407 0.3514 4 Cl :dxy -0.0242 -0.2845 -1.5003 5 Cl :dxy -0.3531 0.0880 5.0221 6 Cl :dxy 0.1255 -0.1108 0.0689 7 Cl :fxyz -0.2698 0.8252 0.4462 8 Cl :fxyz -0.5548 0.5190 -0.1561 9 Cl :g500 -0.0398 -0.0069 -0.4929 10 Cl :g500 -0.0398 -0.0069 -0.4929 11 Cl :g500 0.9735 -0.6430 -0.7674 Total CPU time used in SIRIUS : 1.42 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Thu Jan 23 08:22:05 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8171 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5632 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0343 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0253 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0253 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.1511030181218302 Iter. 1: Coupled cluster CC2 energy : -460.1510792375907499 Iter. 2: Coupled cluster CC2 energy : -460.1515732118289748 Iter. 3: Coupled cluster CC2 energy : -460.1516319869388099 Iter. 4: Coupled cluster CC2 energy : -460.1516264681034727 Iter. 5: Coupled cluster CC2 energy : -460.1516262421490069 Iter. 6: Coupled cluster CC2 energy : -460.1516264432182766 Iter. 7: Coupled cluster CC2 energy : -460.1516264256860040 Iter. 8: Coupled cluster CC2 energy : -460.1516264235224298 CC2 energy converged to within 0.10D-07 is -460.151626423522 Final 2-norm of the CC vector function: 5.77599071D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9280491002 Total MP2 energy: -460.1511030181 Total CC2 energy: -460.1516264235 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5231672306 14.2361045184 2 0.5559521049 15.1282263290 3 0.5694736558 15.4961664442 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.628459192905439 @@ 1 2 -459.595674318613248 @@ 1 3 -459.582152767767184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6589 % Double Excitation Contribution : 2.3411 % ||T1||/||T2|| : 6.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.695384 | | 3 3 | 1 1 | 110 | | -0.695384 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047831 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.030601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3625 % Double Excitation Contribution : 3.6375 % ||T1||/||T2|| : 5.1470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.909435 | | 2 2 | 1 1 | 87 | | -0.225584 | | 3 3 | 1 1 | 110 | | -0.225584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.045300 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056165 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6844 % Double Excitation Contribution : 3.3156 % ||T1||/||T2|| : 5.4000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.292780 | | 1 1 | 2 2 | 45 | | 0.273143 | | 2 2 | 1 1 | 87 | | 0.625857 | | 3 3 | 1 1 | 110 | | 0.625857 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.046211 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.071360 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.046211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036418 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4896604030 13.3243373584 2 0.5110654907 13.9067994243 3 0.5113750827 13.9152238501 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.661966020522300 @@ 1 2 -459.640560932805840 @@ 1 3 -459.640251340846021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4239 % Double Excitation Contribution (+/-): 0.2329 % / 0.3432 % ||T1||/||T2|| : 13.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.671102 | | 3 3 | 1 1 | 110 | | 0.671102 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2414 % Double Excitation Contribution (+/-): 0.1878 % / 0.5708 % ||T1||/||T2|| : 11.4376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.698364 | | 3 3 | 1 1 | 110 | | -0.698364 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4506 % Double Excitation Contribution (+/-): 0.1710 % / 0.3784 % ||T1||/||T2|| : 13.4542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.658046 | | 3 3 | 2 1 | 111 | | 0.658046 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.005094 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004270 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004692 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004411 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003241 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.007611 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004932 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003823 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.002979 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003239 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.003962 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003102 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005601 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004911 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004766 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003625 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004319 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.003915 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.005289 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.003709 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.003546 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004030 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003271 | | 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | 0.003161 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.003736 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.005094 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004270 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004692 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004411 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003241 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.007611 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004932 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003823 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.002979 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003239 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.003962 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003102 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005601 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004911 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004766 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003625 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004319 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.003915 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.005289 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.003709 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.003546 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004030 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003271 | | 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | -0.003161 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.003736 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009955 | | 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003239 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005009 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.006490 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005109 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007247 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004530 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005109 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007247 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.003371 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007121 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003202 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004055 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004708 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007121 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003202 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004055 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003404 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004530 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003404 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004708 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009955 | | 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003239 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005009 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003781 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004722 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004232 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003743 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004739 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.003185 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011402 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.005428 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.006550 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003336 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.003185 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.007084 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004932 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011402 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005428 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.006550 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003185 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003161 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.007084 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003698 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.010284 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003396 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010284 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003396 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003698 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003781 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004722 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004232 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004932 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011402 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005428 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.006550 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003185 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003161 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.007084 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003743 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004739 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.003185 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011402 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.005428 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.006550 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003336 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.003185 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.007084 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003698 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002965 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3741803363 10.1819648947 2 0.4459140050 12.1339373146 3 0.4951013088 13.4723919353 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.777446087229862 @@ 2 2 -459.705712418522808 @@ 2 3 -459.656525114769522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9021 % Double Excitation Contribution : 3.0979 % ||T1||/||T2|| : 5.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.966320 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.075089 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4488 % Double Excitation Contribution : 2.5512 % ||T1||/||T2|| : 6.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.715133 | | 1 2 | 3 1 | 49 | | 0.614304 | | 1 2 | 4 1 | 50 | | 0.214686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.032005 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.041655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0185 % Double Excitation Contribution : 2.9815 % ||T1||/||T2|| : 5.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.654367 | | 1 2 | 3 1 | 49 | | 0.712705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.042437 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.051511 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.040120 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.051142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3639999383 9.9049421734 2 0.4088341380 11.1249428085 3 0.4853288956 13.2064710477 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.787626485225474 @@ 2 2 -459.742792285478117 @@ 2 3 -459.666297527872928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0669 % Double Excitation Contribution (+/-): 0.2567 % / 0.6764 % ||T1||/||T2|| : 10.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.960769 | | 1 2 | 4 1 | 50 | | 0.212754 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.031149 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.022518 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.1453 % / 0.4579 % ||T1||/||T2|| : 12.8367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.594323 | | 1 2 | 3 1 | 49 | | 0.715788 | | 1 2 | 4 1 | 50 | | 0.266968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003645 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005393 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005966 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.003603 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (+) 6205 | 0.003160 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.004623 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.005072 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.003417 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.009399 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.011811 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.003687 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.003406 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004998 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006085 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.003125 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.004914 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.003257 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.005611 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.003368 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.004153 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.011626 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007248 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.004706 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003747 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.004101 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006089 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.010317 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.003709 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004782 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.008569 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005408 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.010283 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004515 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (+) 6645 | 0.003311 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.005287 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (+) 6646 | 0.003167 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007021 | | 2 1 1 1 | 11 25 1 2 | 11 68 | (+) 6711 | -0.003348 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004408 | | 2 1 1 1 | 15 25 1 2 | 15 68 | (+) 6715 | 0.003150 | | 2 1 1 1 | 16 25 1 2 | 16 68 | (+) 6716 | 0.003107 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003840 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | -0.003134 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004958 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.003830 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | -0.003640 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005200 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004503 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004420 | | 2 1 1 1 | 13 27 1 2 | 13 70 | (+) 6913 | 0.003162 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005582 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003611 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005773 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.003732 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.004435 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.005948 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006442 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.003668 | | 2 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.003290 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.003224 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004315 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006992 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005017 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.008058 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.003602 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.003691 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004777 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (+) 3261 | -0.003130 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004536 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004144 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.004926 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.003703 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.004426 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.003640 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.004638 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.006549 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.004913 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004481 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.006625 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.003547 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.004449 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007185 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.004443 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005514 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004662 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.003619 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.006132 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003747 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004507 | | 1 1 2 1 | 31 25 1 2 | 77 68 | (+) 6777 | -0.003121 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.004367 | | 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | -0.003312 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005860 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.003477 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004582 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005160 | | 1 1 2 1 | 21 35 1 2 | 67 78 | (+) 7767 | -0.003422 | | 1 1 2 1 | 21 35 1 2 | 67 78 | (-) 7767 | 0.003296 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.014506 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005813 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006206 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.003125 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.003429 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004545 | | 4 1 3 1 | 4 24 1 2 | 93 67 | (-) 6693 | 0.003134 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (+) 11836 | 0.003348 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.003603 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004408 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005510 | | 2 3 1 3 | 17 10 2 1 | 40 119 | (+) 11840 | 0.003150 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (+) 11841 | -0.003107 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.003855 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004782 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.008569 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005408 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.010283 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.004582 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005160 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (+) 11793 | -0.003311 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.005287 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (+) 11794 | -0.003167 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007021 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.004114 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003652 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005375 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.003689 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.003307 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (+) 15625 | -0.003317 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005064 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.003125 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003747 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004594 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004515 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.003368 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004140 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004372 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.003125 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1142 % Double Excitation Contribution (+/-): 0.2323 % / 0.6536 % ||T1||/||T2|| : 10.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.761951 | | 1 2 | 3 1 | 49 | | -0.610006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.020718 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023330 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.027293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3741803363 10.1819648947 2 0.4459140050 12.1339373146 3 0.4951013088 13.4723919353 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.777446087229862 @@ 3 2 -459.705712418522808 @@ 3 3 -459.656525114769408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9021 % Double Excitation Contribution : 3.0979 % ||T1||/||T2|| : 5.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.966320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057746 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.075089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4488 % Double Excitation Contribution : 2.5512 % ||T1||/||T2|| : 6.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.715133 | | 1 3 | 3 1 | 60 | | 0.614304 | | 1 3 | 4 1 | 61 | | 0.214686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.032005 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.041655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0185 % Double Excitation Contribution : 2.9815 % ||T1||/||T2|| : 5.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.654367 | | 1 3 | 3 1 | 60 | | 0.712705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.040120 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.042437 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.051142 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.051511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3639999383 9.9049421734 2 0.4088341380 11.1249428085 3 0.4853288956 13.2064710477 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.787626485225474 @@ 3 2 -459.742792285478117 @@ 3 3 -459.666297527872871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0669 % Double Excitation Contribution (+/-): 0.2567 % / 0.6764 % ||T1||/||T2|| : 10.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.960769 | | 1 3 | 4 1 | 61 | | 0.212754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028082 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.031149 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.022518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.1453 % / 0.4579 % ||T1||/||T2|| : 12.8367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.594323 | | 1 3 | 3 1 | 60 | | 0.715788 | | 1 3 | 4 1 | 61 | | 0.266968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003645 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005393 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005966 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (+) 6117 | -0.003311 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.005287 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (+) 6118 | -0.003167 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007021 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.004582 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005160 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.004426 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.004638 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.003703 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.006549 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.004913 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004481 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.006625 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.003547 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.011811 | | 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.003406 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006085 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.004449 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007185 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.004443 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005514 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004545 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.004706 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003747 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.004101 | | 3 1 1 1 | 6 40 2 2 | 29 83 | (+) 8229 | -0.003121 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.004367 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006442 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (+) 7657 | 0.003160 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.004623 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.003125 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004782 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.008569 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005408 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.010283 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004515 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.003224 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004315 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006992 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005017 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.008058 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.003602 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.003691 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004777 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (+) 3284 | -0.003130 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004536 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004144 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.004926 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004782 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.008569 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005408 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.010283 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.003603 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005510 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.003855 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.003603 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.005072 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.003417 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.014506 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005813 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006206 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.003125 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.003429 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.004914 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.003257 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.005611 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.003368 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.004153 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.010317 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.006132 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003747 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.011626 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007248 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.003709 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (+) 8097 | -0.003311 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.005287 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (+) 8098 | -0.003167 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007021 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004507 | | 1 1 3 1 | 11 39 1 2 | 68 82 | (-) 8168 | -0.003134 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003840 | | 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | -0.003640 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004503 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | -0.003134 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004958 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004420 | | 1 1 3 1 | 8 41 1 2 | 65 84 | (+) 8365 | 0.003162 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005582 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003611 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005773 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.003732 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.004435 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005860 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.003477 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004582 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005160 | | 3 2 1 2 | 19 7 1 1 | 19 93 | (-) 9219 | 0.003290 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.003668 | | 1 2 3 2 | 39 6 1 1 | 96 92 | (-) 9196 | 0.003296 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004515 | | 4 2 1 1 | 10 13 1 2 | 10 36 | (+) 15590 | -0.003348 | | 4 2 1 1 | 2 19 1 2 | 2 42 | (+) 15990 | -0.003150 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004408 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.003125 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003747 | | 3 2 2 1 | 12 20 1 2 | 34 43 | (+) 16090 | 0.003107 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.003368 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.004114 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004998 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.003619 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.003125 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003747 | | 4 1 1 2 | 8 29 2 1 | 19 75 | (+) 18251 | 0.003150 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.003640 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (+) 17851 | -0.003348 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004140 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005200 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.005948 | | 3 1 2 2 | 13 23 1 1 | 35 69 | (+) 17859 | 0.003422 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (+) 17925 | -0.003317 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005064 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004372 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004594 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.009399 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006089 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.003830 | | 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | 0.003312 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.003307 | | 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.003687 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004662 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003652 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004408 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005375 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (+) 18351 | 0.003107 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.003689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1142 % Double Excitation Contribution (+/-): 0.2323 % / 0.6536 % ||T1||/||T2|| : 10.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.761951 | | 1 3 | 3 1 | 60 | | -0.610006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023330 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.027293 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.020718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5231674606 14.2361107754 2 0.5268488601 14.3362867520 3 0.5717272700 15.5574904081 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.628458962962725 @@ 4 2 -459.624777563451687 @@ 4 3 -459.579899153492363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1533 % Double Excitation Contribution : 2.8467 % ||T1||/||T2|| : 5.8420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693580 | | 3 2 | 1 1 | 23 | | 0.693582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044878 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050526 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044878 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2970 % Double Excitation Contribution : 2.7030 % ||T1||/||T2|| : 5.9997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.693545 | | 3 2 | 1 1 | 23 | | -0.693540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042265 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042265 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042265 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6473 % Double Excitation Contribution : 2.3527 % ||T1||/||T2|| : 6.4425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.693579 | | 3 2 | 2 1 | 24 | | -0.693541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007365 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007365 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009861 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009218 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009862 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009220 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.007143 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009053 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.012018 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.025219 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.011939 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008600 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.009103 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016229 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.006424 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015561 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.025219 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011939 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016231 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.006423 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015562 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.025221 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016233 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011940 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.006425 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015561 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.007144 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008602 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009054 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.009105 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.012018 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.025221 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016234 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.011940 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.006424 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015562 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.007565 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012936 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.007565 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.007565 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.012936 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007810 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.012938 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007812 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007812 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007810 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.007565 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012938 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.013146 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007626 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.008492 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008180 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013903 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009469 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.010054 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011398 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016809 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008285 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.010958 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008396 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012909 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008327 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.007559 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.013143 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007625 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.009723 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008724 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.007058 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009723 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.008530 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.006570 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008724 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.006979 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012909 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007356 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.009724 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008725 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012718 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013144 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007739 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007625 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.022601 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.011278 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011158 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012909 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011158 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009643 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007471 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012909 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011738 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.007059 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.008530 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.006571 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008724 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.006979 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011738 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012718 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.013145 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007740 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007626 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013900 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009470 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012910 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016811 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.010959 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008397 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012910 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007356 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.008493 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.009725 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.022597 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.011280 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011159 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012910 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008181 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.010055 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011399 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011159 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008285 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009643 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007472 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012909 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008327 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.007559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.006135 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5110659063 13.9068107317 2 0.5280210841 14.3681845911 3 0.5444952498 14.8164694431 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.640560517266920 @@ 4 2 -459.623605339397841 @@ 4 3 -459.607131173711707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2414 % Double Excitation Contribution (+/-): 0.1878 % / 0.5708 % ||T1||/||T2|| : 11.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.698363 | | 3 2 | 1 1 | 23 | | 0.698364 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019569 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1300 % Double Excitation Contribution (+/-): 0.1958 % / 0.6742 % ||T1||/||T2|| : 10.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.700472 | | 3 2 | 1 1 | 23 | | -0.700471 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024241 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4462 % Double Excitation Contribution (+/-): 0.1253 % / 0.4285 % ||T1||/||T2|| : 13.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.694845 | | 3 2 | 2 1 | 24 | | 0.694839 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003650 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003650 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004851 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004506 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004851 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004507 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003376 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004213 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.006849 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004223 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004940 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003943 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003115 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004664 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.011755 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005771 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003946 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006952 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.003063 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007020 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004663 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.011755 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003946 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006952 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005771 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.003063 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007020 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003376 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004212 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.006849 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004940 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003943 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004223 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003115 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003333 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005111 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004932 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.003978 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003132 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.003970 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.003977 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006320 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003857 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006530 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006320 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004864 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.003732 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003857 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003678 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003678 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004932 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003332 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005111 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004064 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006092 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.006650 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004242 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003951 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004595 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003869 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004796 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003556 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005484 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006600 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003456 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004024 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003195 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005437 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004177 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003198 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004090 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.003715 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005872 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003505 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003416 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003487 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004772 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004199 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003839 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.003182 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003224 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004306 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003452 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006381 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003139 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003360 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006212 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005730 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006488 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003780 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003786 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.011245 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004040 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005172 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004395 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005106 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003874 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003022 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004514 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003416 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004199 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003838 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.003182 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003224 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004306 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003453 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003139 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004514 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006211 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005730 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006488 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003781 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003786 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005874 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.006652 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004594 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006381 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004242 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006599 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003950 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003505 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005436 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004177 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003360 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004065 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006092 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003487 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004772 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.011249 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004039 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005171 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004395 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003868 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004795 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003556 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005484 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005105 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003456 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004023 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003195 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003873 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003022 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003198 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004090 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.003715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.002977 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.1516264235224298 Iter. 1: Coupled cluster CCSD energy : -460.1652009421536036 Iter. 2: Coupled cluster CCSD energy : -460.1692508836686670 Iter. 3: Coupled cluster CCSD energy : -460.1692618561132235 Iter. 4: Coupled cluster CCSD energy : -460.1692465473464040 Iter. 5: Coupled cluster CCSD energy : -460.1692461120829876 Iter. 6: Coupled cluster CCSD energy : -460.1692459607377259 Iter. 7: Coupled cluster CCSD energy : -460.1692464060268435 Iter. 8: Coupled cluster CCSD energy : -460.1692464044059534 CCSD energy converged to within 0.10D-07 is -460.169246404406 Final 2-norm of the CC vector function: 1.77969640D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9280491002 Total RSTAR energy: -460.1516264235 Total CCSD energy: -460.1692464044 +--------------------------------------------+ ! 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: 21356 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 0.5199787142 14.1493405743 2 0.5511694163 14.9980827530 3 0.5667710671 15.4226252666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.649267690160684 @@ 1 2 -459.618076988059158 @@ 1 3 -459.602475337281362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7308 % Double Excitation Contribution : 3.2692 % ||T1||/||T2|| : 5.4395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.691860 | | 3 3 | 1 1 | 110 | | -0.691860 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054408 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8356 % Double Excitation Contribution : 5.1644 % ||T1||/||T2|| : 4.2852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.928801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052644 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.056898 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.056898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6561 % Double Excitation Contribution : 4.3439 % ||T1||/||T2|| : 4.6927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | 0.298251 | | 2 2 | 1 1 | 87 | | 0.637171 | | 3 3 | 1 1 | 110 | | 0.637171 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.050527 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.072557 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.050527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041684 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.4884630148 13.2917547690 2 0.5082315137 13.8296829880 3 0.5089729205 13.8498576918 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.680783389572923 @@ 1 2 -459.661014890665854 @@ 1 3 -459.660273483921912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2707 % Double Excitation Contribution (+/-): 0.2746 % / 0.4547 % ||T1||/||T2|| : 11.6671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.667935 | | 3 3 | 1 1 | 110 | | 0.667935 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2363 % Double Excitation Contribution (+/-): 0.1890 % / 0.5746 % ||T1||/||T2|| : 11.3995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.653516 | | 3 3 | 2 1 | 111 | | 0.653516 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.005893 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005508 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004261 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005842 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004176 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.009651 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004725 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004790 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.003665 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003523 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.004908 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005518 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005104 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005760 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003883 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005397 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004391 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006478 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004516 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.003866 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004003 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003517 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.003932 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.005893 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005508 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004261 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005842 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004176 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.009651 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004725 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004790 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.003665 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003523 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.004908 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005518 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005104 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005760 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003883 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005397 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004391 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006478 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004516 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.003866 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004003 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003517 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.003932 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013107 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006009 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.007579 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006166 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008325 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004453 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006166 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008325 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.004363 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007410 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004271 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.005042 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007410 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004271 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003559 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004453 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003559 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.005042 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013107 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006009 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004049 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004868 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004977 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003592 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004981 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005605 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004422 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014001 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007169 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.003531 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.003758 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008889 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003930 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004349 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008820 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004725 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014001 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007169 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008889 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004349 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008820 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.003635 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003862 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.003635 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.010859 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003727 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010859 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003727 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003862 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004049 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004868 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004977 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003592 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004725 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014001 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007169 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008889 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004349 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008820 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004981 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005605 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004422 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014001 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007169 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.003531 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.003758 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008889 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003930 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004349 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008820 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003862 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.003635 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.003635 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.003495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0367 % Double Excitation Contribution (+/-): 0.1753 % / 0.7880 % ||T1||/||T2|| : 10.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.697268 | | 3 3 | 1 1 | 110 | | -0.697268 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.040555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019630 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3733921682 10.1605177494 2 0.4422506334 12.0342519019 3 0.4922055058 13.3935931281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.795854236223306 @@ 2 2 -459.726995771030772 @@ 2 3 -459.677040898624625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2078 % Double Excitation Contribution : 3.7922 % ||T1||/||T2|| : 5.0368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.961257 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.079352 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3645 % Double Excitation Contribution : 3.6355 % ||T1||/||T2|| : 5.1485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.697869 | | 1 2 | 3 1 | 49 | | 0.622200 | | 1 2 | 4 1 | 50 | | 0.218894 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.045890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0159 % Double Excitation Contribution : 3.9841 % ||T1||/||T2|| : 4.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.663156 | | 1 2 | 3 1 | 49 | | 0.696185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.044185 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058079 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.043084 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039921 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3630487045 9.8790577845 2 0.4060732423 11.0498150138 3 0.4831052340 13.1459621366 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.806197699926201 @@ 2 2 -459.763173162100372 @@ 2 3 -459.686141170393739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9115 % Double Excitation Contribution (+/-): 0.2380 % / 0.8505 % ||T1||/||T2|| : 9.5325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957914 | | 1 2 | 4 1 | 50 | | 0.218199 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033552 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021435 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.1491 % / 0.6725 % ||T1||/||T2|| : 10.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.587672 | | 1 2 | 3 1 | 49 | | 0.719150 | | 1 2 | 4 1 | 50 | | 0.268358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003857 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007070 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008266 | | 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003762 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005243 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006135 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004207 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.003972 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008942 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012354 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.003669 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.003746 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004690 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006419 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004368 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006006 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007703 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005017 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005285 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003824 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.014867 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008992 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.005760 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005394 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005344 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005782 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.011997 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.003922 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003744 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004684 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010041 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005473 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.012504 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004444 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006359 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.006654 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009177 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.003671 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004178 | | 2 1 1 1 | 15 25 1 2 | 15 68 | (+) 6715 | 0.003644 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003799 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005333 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005549 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004753 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004657 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005437 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003700 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005634 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004068 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005148 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006167 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006717 | | 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004078 | | 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003832 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004342 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004285 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004022 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007962 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004779 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009392 | | 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003796 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005120 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.003708 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005471 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005385 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005149 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006145 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.003791 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.005166 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.003670 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005068 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.006694 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.005467 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004829 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007529 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004247 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.004282 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.006499 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005539 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004810 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007301 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004837 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003712 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.006878 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005394 | | 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.003946 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004328 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004812 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005228 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006284 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004090 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006094 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.006934 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.016695 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006880 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007263 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004368 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004361 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003924 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005920 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.003671 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004672 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004178 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006267 | | 2 3 1 3 | 17 10 2 1 | 40 119 | (+) 11840 | 0.003644 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004266 | | 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004078 | | 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003832 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004684 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010041 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005473 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.012504 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004444 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006094 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.006934 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.006654 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009177 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004810 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005517 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003952 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006126 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004253 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003824 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.003803 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005799 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004368 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005394 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005456 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006359 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004207 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005017 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004328 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005254 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004670 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004368 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.003626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9034 % Double Excitation Contribution (+/-): 0.2213 % / 0.8753 % ||T1||/||T2|| : 9.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.764344 | | 1 2 | 3 1 | 49 | | -0.603744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.024721 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.030048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3733921682 10.1605177494 2 0.4422506334 12.0342519019 3 0.4922055058 13.3935931281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.795854236223477 @@ 3 2 -459.726995771030943 @@ 3 3 -459.677040898624796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2078 % Double Excitation Contribution : 3.7922 % ||T1||/||T2|| : 5.0368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.961257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057101 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.079352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196171 Printed all double excitations greater than 0.038947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3645 % Double Excitation Contribution : 3.6355 % ||T1||/||T2|| : 5.1485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.697869 | | 1 3 | 3 1 | 60 | | 0.622200 | | 1 3 | 4 1 | 61 | | 0.218894 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.045890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0159 % Double Excitation Contribution : 3.9841 % ||T1||/||T2|| : 4.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.663156 | | 1 3 | 3 1 | 60 | | 0.696185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.043084 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.044185 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056321 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039921 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3630487045 9.8790577845 2 0.4060732423 11.0498150138 3 0.4831052340 13.1459621365 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.806197699926372 @@ 3 2 -459.763173162100486 @@ 3 3 -459.686141170393910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9115 % Double Excitation Contribution (+/-): 0.2380 % / 0.8505 % ||T1||/||T2|| : 9.5325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957914 | | 1 3 | 4 1 | 61 | | 0.218199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028615 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033552 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.1491 % / 0.6725 % ||T1||/||T2|| : 10.9874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.587672 | | 1 3 | 3 1 | 60 | | 0.719150 | | 1 3 | 4 1 | 61 | | 0.268358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003857 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007070 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008266 | | 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003762 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.006654 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009177 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006094 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.006934 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.005166 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005068 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.003791 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.006694 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.005467 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004829 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007529 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004247 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012354 | | 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.003746 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006419 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.004282 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.006499 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005539 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004810 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007301 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003924 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005920 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.005760 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005394 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005344 | | 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.003946 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005228 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006717 | | 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004078 | | 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003832 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005243 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004368 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004684 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010041 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005473 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.012504 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004444 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006359 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004285 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004022 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007962 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004779 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009392 | | 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003796 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005120 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.003708 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005471 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005385 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005149 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006145 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004684 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010041 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005473 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.012504 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004444 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004672 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006267 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004266 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006135 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004207 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.003972 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.016695 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006880 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007263 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004368 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004361 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006006 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007703 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005017 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005285 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003824 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.011997 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003712 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.006878 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005394 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.014867 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008992 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.003922 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003744 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.006654 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009177 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004328 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004812 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003799 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004753 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005333 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004657 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005437 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003700 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005634 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004068 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005148 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006284 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004090 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006094 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.006934 | | 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004078 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004342 | | 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003832 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006359 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003824 | | 4 2 1 1 | 2 19 1 2 | 2 42 | (+) 15990 | -0.003644 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004328 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004178 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004368 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005394 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004207 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005017 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004810 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.003671 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005517 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004690 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004368 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005394 | | 4 1 1 2 | 8 29 2 1 | 19 75 | (+) 18251 | 0.003644 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.003670 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005254 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005549 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006167 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005799 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004670 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005456 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008942 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005782 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.003671 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.003803 | | 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.003669 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004837 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003952 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004178 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006126 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.003626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9034 % Double Excitation Contribution (+/-): 0.2213 % / 0.8753 % ||T1||/||T2|| : 9.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.764344 | | 1 3 | 3 1 | 60 | | -0.603744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.024721 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.030048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5199792254 14.1493544847 2 0.5236891824 14.2503075496 3 0.5657009137 15.3935049097 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.649267178964919 @@ 4 2 -459.645557221978720 @@ 4 3 -459.603545490738099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0795 % Double Excitation Contribution : 3.9205 % ||T1||/||T2|| : 4.9505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689527 | | 3 2 | 1 1 | 23 | | 0.689527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049464 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058985 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049464 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2838 % Double Excitation Contribution : 3.7162 % ||T1||/||T2|| : 5.0901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.689548 | | 3 2 | 1 1 | 23 | | -0.689548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046642 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046642 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046642 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3571 % Double Excitation Contribution : 3.6429 % ||T1||/||T2|| : 5.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.688612 | | 3 2 | 2 1 | 24 | | -0.688577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007722 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007722 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009338 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010826 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009339 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010827 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008925 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010925 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016288 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.030532 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.007941 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.015813 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011520 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.011495 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.008177 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.021758 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008661 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.009058 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019031 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.030532 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015813 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.021759 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.009059 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019031 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.030533 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.021759 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015813 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.009059 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019031 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008925 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011520 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010925 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.011496 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016289 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.008178 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.030533 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.021759 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008662 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.007941 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.015814 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.009059 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019032 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011398 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014923 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011398 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011398 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.014923 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007879 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.014923 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007880 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007880 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007879 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011398 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014924 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019221 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011647 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.011154 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012162 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.014988 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009596 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.010584 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012944 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018704 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007950 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011136 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008776 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018314 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009041 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008427 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019221 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011647 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.016122 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011621 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008837 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.016122 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011413 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011621 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008689 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018314 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.016122 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011621 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009802 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.007879 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.016964 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019220 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009693 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011647 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.030990 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015583 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013746 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018314 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010113 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007991 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007655 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018314 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013384 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008838 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.007880 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011414 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011621 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008690 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013385 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.016965 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019221 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009694 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011647 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.014989 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009597 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018315 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018705 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011136 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008777 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018315 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009802 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.011154 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.016123 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.030992 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015584 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013747 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018315 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012163 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.010585 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012945 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010113 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007950 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007991 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007655 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018314 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009042 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.007635 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.5089716323 13.8498226382 2 0.5242999571 14.2669275731 3 0.5406479638 14.7117794656 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.660274772115088 @@ 4 2 -459.644946447336679 @@ 4 3 -459.628598440596022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0367 % Double Excitation Contribution (+/-): 0.1753 % / 0.7881 % ||T1||/||T2|| : 10.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.697264 | | 3 2 | 1 1 | 23 | | 0.697264 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022206 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8530 % Double Excitation Contribution (+/-): 0.1876 % / 0.9594 % ||T1||/||T2|| : 9.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.699333 | | 3 2 | 1 1 | 23 | | -0.699333 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028409 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2049 % Double Excitation Contribution (+/-): 0.1300 % / 0.6651 % ||T1||/||T2|| : 11.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.693934 | | 3 2 | 2 1 | 24 | | 0.693934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003889 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003889 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005148 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005551 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005148 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005551 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004349 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004871 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004171 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007583 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005273 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005401 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004350 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004486 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015363 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008006 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004271 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.010222 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004505 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009081 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004486 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015363 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004271 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.010222 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008006 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004505 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009081 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004349 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004871 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004171 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007583 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005401 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004350 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005273 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005636 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005159 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006113 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004365 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004197 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006113 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007639 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004232 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006372 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007639 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005252 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.004022 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004232 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.003599 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003755 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003755 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.003599 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005159 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005636 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005462 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006296 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004084 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007731 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004533 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003596 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004891 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003668 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005345 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003668 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006576 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006920 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003698 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004149 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005717 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004552 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004786 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004408 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005001 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004469 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003800 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.008319 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005728 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003624 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005967 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004385 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009339 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.003950 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008616 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005985 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.009953 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004923 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005872 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.015325 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005369 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006453 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006002 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005049 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003819 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004824 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004469 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.003950 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005728 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003624 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005967 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004385 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004824 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008616 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005985 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.009953 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004923 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005872 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005001 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007731 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003596 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004891 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009339 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004533 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006920 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005717 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004552 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005462 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006296 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003800 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.008319 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.015325 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005369 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006453 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006002 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004084 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003668 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005345 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003668 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006576 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005049 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003698 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004149 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003819 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004786 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.003567 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.1692464044059534 Iter. 1: Coupled cluster CC3 energy : -460.1777996242971085 Iter. 2: Coupled cluster CC3 energy : -460.1782601957251586 Iter. 3: Coupled cluster CC3 energy : -460.1783618966586573 Iter. 4: Coupled cluster CC3 energy : -460.1783634905868325 Iter. 5: Coupled cluster CC3 energy : -460.1783617011193996 Iter. 6: Coupled cluster CC3 energy : -460.1783619261449871 Iter. 7: Coupled cluster CC3 energy : -460.1783620006422098 Iter. 8: Coupled cluster CC3 energy : -460.1783620047330601 CC3 energy converged to within 0.10D-07 is -460.178362004733 Final 2-norm of the CC vector function: 5.31568968D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9280491002 Total RSTAR energy: -460.1692464044 Total CC3 energy: -460.1783620047 +--------------------------------------------+ ! 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: 21356 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= 0.566771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5181414950 14.0993472947 2 0.5483390545 14.9210646882 3 0.5634696426 15.3327889366 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.660220509763406 @@ 1 2 -459.630022950274963 @@ 1 3 -459.614892362090416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1861 % Double Excitation Contribution : 3.8139 % ||T1||/||T2|| : 5.0219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689929 | | 3 3 | 1 1 | 110 | | -0.689929 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060339 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196149 Printed all double excitations greater than 0.039059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4719 % Double Excitation Contribution : 6.5281 % ||T1||/||T2|| : 3.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.925030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060702 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.068859 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052839 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.068859 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6630 % Double Excitation Contribution : 5.3370 % ||T1||/||T2|| : 4.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | 0.285283 | | 2 2 | 1 1 | 87 | | 0.640465 | | 3 3 | 1 1 | 110 | | 0.640465 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057385 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087462 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046204 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= 0.563470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518145 14.099448 2 0.548340 14.921086 3 0.563470 15.332796 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 -459.614892112508358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1868 % Double Excitation Contribution : 3.8132 % ||T1||/||T2|| : 5.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689932 | | 3 3 | 1 1 | 110 | | -0.689932 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060330 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4719 % Double Excitation Contribution : 6.5281 % ||T1||/||T2|| : 3.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.925027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060702 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.068859 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052839 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.068859 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6629 % Double Excitation Contribution : 5.3371 % ||T1||/||T2|| : 4.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 45 | | 0.285284 | | 2 2 | 1 1 | 87 | | 0.640460 | | 3 3 | 1 1 | 110 | | 0.640460 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057385 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087461 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194590 Printed all double excitations greater than 0.046204 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= 0.548340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518164 14.099947 2 0.548362 14.921688 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.630000045032489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1900 % Double Excitation Contribution : 3.8100 % ||T1||/||T2|| : 5.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689945 | | 3 3 | 1 1 | 110 | | -0.689945 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060289 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4817 % Double Excitation Contribution : 6.5183 % ||T1||/||T2|| : 3.7870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.925084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060645 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.068759 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052787 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.068759 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.193372 Printed all double excitations greater than 0.051062 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518199 14.100924 Converged root to diff. -0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.660162553173393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1967 % Double Excitation Contribution : 3.8033 % ||T1||/||T2|| : 5.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689969 | | 3 3 | 1 1 | 110 | | -0.689969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060207 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039004 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.508973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4878994702 13.2764199382 2 0.5075945829 13.8123512191 3 0.5079407006 13.8217695594 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.690462534579240 @@ 1 2 -459.670767421797962 @@ 1 3 -459.670421304152740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1458 % Double Excitation Contribution (+/-): 0.3408 % / 0.5134 % ||T1||/||T2|| : 10.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668394 | | 3 3 | 1 1 | 110 | | 0.668394 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8506 % Double Excitation Contribution (+/-): 0.2098 % / 0.9396 % ||T1||/||T2|| : 9.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.696703 | | 3 3 | 1 1 | 110 | | -0.696703 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1297 % Double Excitation Contribution (+/-): 0.2188 % / 0.6515 % ||T1||/||T2|| : 10.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.652970 | | 3 3 | 2 1 | 111 | | 0.652970 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.006586 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006089 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004723 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006485 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004380 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010466 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.005060 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005037 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004603 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004043 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.005436 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003960 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006350 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005655 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.006194 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004096 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005551 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004741 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006951 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004673 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.004278 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004392 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004173 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.006586 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006089 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004723 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006485 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004380 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010466 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.005060 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005037 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004603 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004043 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.005436 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003960 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006350 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005655 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.006194 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004096 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005551 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004741 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006951 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004673 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.004278 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004392 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004173 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014481 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006291 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.008460 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007245 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009548 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004667 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007245 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009548 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.004853 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008135 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004574 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.005275 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008135 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004574 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004667 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.005275 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014481 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006291 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004101 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.005134 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005071 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003791 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005333 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.006107 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004693 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014975 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007434 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.003767 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004027 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004223 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.009679 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004154 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004495 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.009109 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.005060 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014975 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007434 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.003767 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.009679 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004495 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009109 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.004495 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003954 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.004495 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.011403 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003815 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011403 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003815 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003954 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004101 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.005134 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005071 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003791 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.005060 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014975 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007434 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.003767 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.009679 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004495 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009109 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005333 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.006107 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004693 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014975 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007434 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.003767 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004027 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004223 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.009679 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004154 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004495 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.009109 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003954 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.004495 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.004495 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.003732 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= 0.507941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487899 13.276413 2 0.507594 13.812343 3 0.507941 13.821773 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 -459.670421159742602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1458 % Double Excitation Contribution (+/-): 0.3408 % / 0.5134 % ||T1||/||T2|| : 10.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668395 | | 3 3 | 1 1 | 110 | | 0.668395 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8506 % Double Excitation Contribution (+/-): 0.2098 % / 0.9396 % ||T1||/||T2|| : 9.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.696703 | | 3 3 | 1 1 | 110 | | -0.696703 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1297 % Double Excitation Contribution (+/-): 0.2188 % / 0.6515 % ||T1||/||T2|| : 10.6724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.652970 | | 3 3 | 2 1 | 111 | | 0.652970 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.006586 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006089 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004723 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006485 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004380 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010466 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.005060 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005037 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004603 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004043 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | -0.005436 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003960 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006350 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005655 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.006194 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004096 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005551 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004741 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006951 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004673 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.004278 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004392 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004173 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.006586 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006089 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004723 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006485 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004380 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010466 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.005060 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005037 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004603 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004043 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | -0.005436 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003960 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006350 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005655 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.006194 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004096 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005551 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004741 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006951 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004673 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.004278 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004392 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004173 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014481 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.006291 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.008460 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007245 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009548 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004667 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007245 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009548 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | -0.004853 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008135 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004574 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.005275 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008135 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004574 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004667 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.005275 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014481 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.006291 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004101 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.005134 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005071 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.003791 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005333 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.006107 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004693 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014975 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007434 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.003767 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.004027 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004223 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.009679 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004154 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004495 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.009109 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.005060 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014975 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007434 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.003767 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.009679 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004495 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009109 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.004495 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003954 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.004495 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | -0.011403 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003815 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011403 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003815 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003954 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004101 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.005134 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005071 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.003791 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.005060 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014975 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007434 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.003767 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.009679 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004495 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009109 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005333 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.006107 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004693 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014975 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007434 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.003767 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.004027 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004223 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.009679 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004154 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004495 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.009109 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003954 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.004495 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.004495 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.003732 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= 0.507594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487899 13.276411 2 0.507594 13.812340 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 -459.670767819225489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1458 % Double Excitation Contribution (+/-): 0.3408 % / 0.5134 % ||T1||/||T2|| : 10.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668395 | | 3 3 | 1 1 | 110 | | 0.668395 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8506 % Double Excitation Contribution (+/-): 0.2098 % / 0.9396 % ||T1||/||T2|| : 9.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.696703 | | 3 3 | 1 1 | 110 | | -0.696703 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021442 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.487899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487895 13.276290 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 -459.690467301490685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1458 % Double Excitation Contribution (+/-): 0.3408 % / 0.5134 % ||T1||/||T2|| : 10.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.668395 | | 3 3 | 1 1 | 110 | | 0.668395 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018484 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.492206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3712656204 10.1026514406 2 0.4408088313 11.9950184717 3 0.4900598472 13.3352067885 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.807096384335978 @@ 2 2 -459.737553173432332 @@ 2 3 -459.688302157516659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957108 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.090442 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8598 % Double Excitation Contribution : 4.1402 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.699569 | | 1 2 | 3 1 | 49 | | 0.617788 | | 1 2 | 4 1 | 50 | | 0.217112 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2764 % Double Excitation Contribution : 4.7236 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.657544 | | 1 2 | 3 1 | 49 | | 0.696022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051995 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.064988 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.048842 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.062746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 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= 0.490060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371266 10.102670 2 0.440811 11.995068 3 0.490061 13.335240 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.688300935472512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957108 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.090442 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8598 % Double Excitation Contribution : 4.1402 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.699572 | | 1 2 | 3 1 | 49 | | 0.617785 | | 1 2 | 4 1 | 50 | | 0.217112 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2764 % Double Excitation Contribution : 4.7236 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.657537 | | 1 2 | 3 1 | 49 | | 0.696028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.051995 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.064988 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.048842 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.062746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 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= 0.440811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371318 10.104070 2 0.440870 11.996672 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.737492393635023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4289 % Double Excitation Contribution : 4.5711 % ||T1||/||T2|| : 4.5691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957207 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.090151 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8688 % Double Excitation Contribution : 4.1312 % ||T1||/||T2|| : 4.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.699634 | | 1 2 | 3 1 | 49 | | 0.617802 | | 1 2 | 4 1 | 50 | | 0.217076 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.051679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040651 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371387 10.105964 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.806974643262095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4525 % Double Excitation Contribution : 4.5475 % ||T1||/||T2|| : 4.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957330 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.089781 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.067851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.483105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3614504194 9.8355662355 2 0.4055429197 11.0353842025 3 0.4814494128 13.1009049493 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.816911585318792 @@ 2 2 -459.772819085000094 @@ 2 3 -459.696912591935700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6651 % Double Excitation Contribution (+/-): 0.3042 % / 1.0307 % ||T1||/||T2|| : 8.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957160 | | 1 2 | 4 1 | 50 | | 0.216759 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038476 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026304 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0602 % Double Excitation Contribution (+/-): 0.1747 % / 0.7651 % ||T1||/||T2|| : 10.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.591642 | | 1 2 | 3 1 | 49 | | 0.716336 | | 1 2 | 4 1 | 50 | | 0.267613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 | | 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004294 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005751 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006660 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004567 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.004167 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.010885 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.014641 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.004116 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.004142 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005165 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006966 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004526 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006493 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008189 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005370 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005476 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003970 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016512 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009565 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006024 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005529 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005469 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006891 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013820 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.004368 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003957 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004985 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010754 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005796 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013239 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004710 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006707 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.007316 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009928 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004118 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004515 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003968 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005711 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.003883 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.006096 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.005167 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004988 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005900 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003973 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006070 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004391 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005452 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006625 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007187 | | 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004206 | | 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003950 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004512 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | -0.003993 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004692 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004288 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008510 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005071 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009955 | | 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003951 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005627 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.004021 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005903 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005568 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005305 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006280 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.004270 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.006011 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004325 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005996 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.007828 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006130 | | 1 1 2 1 | 6 20 1 2 | 52 63 | (-) 6252 | -0.004031 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.005284 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.008110 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004426 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.005016 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007592 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006242 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005304 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007782 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005332 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003954 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007328 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005529 | | 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.004169 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004748 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.005054 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005610 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006583 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004260 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006285 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007114 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018950 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.007467 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007715 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004526 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004511 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003984 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006064 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004118 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.005172 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004515 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006706 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004442 | | 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004206 | | 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003950 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004985 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010754 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005796 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013239 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004710 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006285 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007114 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.007316 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009928 | | 4 3 1 1 | 3 18 1 1 | 3 18 | (-) 14359 | -0.004031 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005304 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.006067 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004299 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006544 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004424 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003970 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.004083 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.006213 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004526 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005529 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005622 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006707 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004567 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005370 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004748 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005784 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004892 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004526 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.003878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.2793 % / 1.0501 % ||T1||/||T2|| : 8.6151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.761794 | | 1 2 | 3 1 | 49 | | -0.605208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025128 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029025 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 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= 0.481449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361449 9.835526 2 0.405543 11.035389 3 0.481448 13.100878 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 -459.696913592398403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6651 % Double Excitation Contribution (+/-): 0.3042 % / 1.0307 % ||T1||/||T2|| : 8.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957161 | | 1 2 | 4 1 | 50 | | 0.216757 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038476 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026304 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0602 % Double Excitation Contribution (+/-): 0.1747 % / 0.7651 % ||T1||/||T2|| : 10.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.591644 | | 1 2 | 3 1 | 49 | | 0.716335 | | 1 2 | 4 1 | 50 | | 0.267614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 | | 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004294 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005751 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006660 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004567 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.004167 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.010885 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.014641 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.004116 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.004142 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005165 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006966 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004526 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006493 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008189 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005370 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005476 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003970 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016512 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009565 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006024 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005529 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005469 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006891 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013820 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.004368 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003957 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004985 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010754 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005796 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013239 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004710 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006707 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.007316 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009928 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004118 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004515 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003968 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005711 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.003883 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.006096 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.005167 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004989 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005900 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003973 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006070 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004391 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005452 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006625 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007187 | | 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004206 | | 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003950 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004512 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | -0.003993 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004692 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004288 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008510 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005071 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009955 | | 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003951 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005627 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.004021 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005903 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005568 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005305 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006280 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.004270 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.006011 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004325 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005996 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.007829 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006130 | | 1 1 2 1 | 6 20 1 2 | 52 63 | (-) 6252 | -0.004031 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.005284 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.008110 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004426 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.005016 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007591 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006242 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005304 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007782 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005332 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003954 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007327 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005529 | | 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.004169 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004748 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.005054 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005610 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006583 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004260 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006285 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007114 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018950 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.007467 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007715 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004526 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004511 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003984 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006064 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004118 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.005172 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004515 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006706 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004442 | | 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004206 | | 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003950 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004985 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010754 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005796 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013239 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004710 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006285 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007114 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.007316 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009928 | | 4 3 1 1 | 3 18 1 1 | 3 18 | (-) 14359 | -0.004031 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005304 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.006067 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004299 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006544 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004424 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003970 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.004083 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.006213 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004526 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005529 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005622 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006707 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004567 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005370 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004748 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005784 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004892 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004526 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.003878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.2793 % / 1.0501 % ||T1||/||T2|| : 8.6151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.761791 | | 1 2 | 3 1 | 49 | | -0.605212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025128 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029025 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.034112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 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= 0.405543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361514 9.837290 2 0.405611 11.037228 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.772751336113458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6735 % Double Excitation Contribution (+/-): 0.3019 % / 1.0246 % ||T1||/||T2|| : 8.6247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957211 | | 1 2 | 4 1 | 50 | | 0.216728 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038283 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026105 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0631 % Double Excitation Contribution (+/-): 0.1740 % / 0.7629 % ||T1||/||T2|| : 10.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.591683 | | 1 2 | 3 1 | 49 | | 0.716340 | | 1 2 | 4 1 | 50 | | 0.267600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003875 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007737 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008994 | | 2 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003892 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.004273 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | -0.005738 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | -0.006651 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | -0.004560 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | 0.004165 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.010830 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.014578 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.004106 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (-) 6316 | 0.004134 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005156 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006956 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004524 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.006480 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008180 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.005362 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | 0.005473 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.003967 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016471 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009551 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006020 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005527 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | 0.005466 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006862 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.013773 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.004355 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | -0.003954 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | 0.004979 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | 0.010739 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005788 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013223 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004706 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006701 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.007302 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.009913 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004108 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.004505 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.003963 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005701 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.006083 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.005156 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.004978 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005888 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003965 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006060 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004384 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | 0.005445 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006613 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007174 | | 2 1 1 1 | 5 31 1 2 | 5 74 | (-) 7305 | -0.004205 | | 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003949 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004509 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | -0.003986 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004683 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004282 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008498 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005063 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009941 | | 1 1 2 1 | 26 32 1 1 | 72 32 | (-) 3172 | -0.003948 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005620 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.004013 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005894 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005565 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.005304 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.006278 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.004253 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.005977 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.004306 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.005971 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.007794 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006112 | | 1 1 2 1 | 6 20 1 2 | 52 63 | (-) 6252 | -0.004024 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.005273 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.008097 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004423 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.004991 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007556 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006223 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.005296 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007770 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005319 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003948 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007318 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005527 | | 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | 0.004166 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004743 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.005046 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.005601 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006573 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.004254 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.006284 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007112 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018890 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.007456 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007708 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004524 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | 0.004509 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.003982 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006062 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004108 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.005162 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.004505 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.006696 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004438 | | 2 3 1 3 | 2 11 2 1 | 25 120 | (-) 11925 | 0.004205 | | 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | 0.003949 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | -0.004979 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | -0.010739 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005788 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013223 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004706 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | 0.006284 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007112 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.007302 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.009913 | | 4 3 1 1 | 3 18 1 1 | 3 18 | (-) 14359 | -0.004024 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.005296 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.006058 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004290 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.006535 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004420 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.003967 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | -0.004076 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.006204 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004524 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005527 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005619 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006701 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | -0.004560 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.005362 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004743 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005773 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004886 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004524 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.003872 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361551 9.838297 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.816811249003763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.3007 % / 1.0215 % ||T1||/||T2|| : 8.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.957238 | | 1 2 | 4 1 | 50 | | 0.216712 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.038190 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.026014 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.033962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022997 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.492206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3712656204 10.1026514406 2 0.4408088313 11.9950184717 3 0.4900598472 13.3352067885 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.807096384335864 @@ 3 2 -459.737553173432218 @@ 3 3 -459.688302157516603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068535 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.090442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8598 % Double Excitation Contribution : 4.1402 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.699569 | | 1 3 | 3 1 | 60 | | 0.617788 | | 1 3 | 4 1 | 61 | | 0.217112 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2764 % Double Excitation Contribution : 4.7236 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.657544 | | 1 3 | 3 1 | 60 | | 0.696022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.048842 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051995 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.062746 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.064988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 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= 0.490060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371266 10.102670 2 0.440811 11.995068 3 0.490061 13.335240 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.688300935472398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4104 % Double Excitation Contribution : 4.5896 % ||T1||/||T2|| : 4.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068535 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.090442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8598 % Double Excitation Contribution : 4.1402 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.699572 | | 1 3 | 3 1 | 60 | | 0.617785 | | 1 3 | 4 1 | 61 | | 0.217112 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2764 % Double Excitation Contribution : 4.7236 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.657537 | | 1 3 | 3 1 | 60 | | 0.696028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.048842 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.051995 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.062746 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.064988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 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= 0.440811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371318 10.104070 2 0.440870 11.996672 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.737492393634909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4289 % Double Excitation Contribution : 4.5711 % ||T1||/||T2|| : 4.5691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068235 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.090151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8688 % Double Excitation Contribution : 4.1312 % ||T1||/||T2|| : 4.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.699634 | | 1 3 | 3 1 | 60 | | 0.617802 | | 1 3 | 4 1 | 61 | | 0.217076 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.051679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040651 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371387 10.105964 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.806974643261981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4525 % Double Excitation Contribution : 4.5475 % ||T1||/||T2|| : 4.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.067851 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.089781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042650 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.483105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3614504194 9.8355662355 2 0.4055429197 11.0353842025 3 0.4814494128 13.1009049493 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.816911585318678 @@ 3 2 -459.772819085000037 @@ 3 3 -459.696912591935529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6651 % Double Excitation Contribution (+/-): 0.3042 % / 1.0307 % ||T1||/||T2|| : 8.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957160 | | 1 3 | 4 1 | 61 | | 0.216759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034285 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038476 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0602 % Double Excitation Contribution (+/-): 0.1747 % / 0.7651 % ||T1||/||T2|| : 10.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.591642 | | 1 3 | 3 1 | 60 | | 0.716336 | | 1 3 | 4 1 | 61 | | 0.267613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 | | 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.007316 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009928 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006285 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007114 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.006011 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005996 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.004270 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.007828 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006130 | | 3 1 1 1 | 4 35 1 2 | 4 78 | (-) 7704 | 0.004031 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.005284 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.008110 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004426 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.014641 | | 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.004142 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006966 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.005016 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007592 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006242 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005304 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007782 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003984 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006064 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006024 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005529 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005469 | | 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.004169 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005610 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007187 | | 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004206 | | 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003950 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005751 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004526 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004985 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010754 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005796 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013239 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004710 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006707 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | -0.003993 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004692 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004288 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008510 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005071 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009955 | | 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003951 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005627 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.004021 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005903 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005568 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005305 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006280 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004985 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010754 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005796 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013239 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004710 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.005172 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006706 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004442 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.004294 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006660 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004567 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.004167 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018950 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.007467 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007715 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004526 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004511 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006493 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008189 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005370 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005476 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003970 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013820 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003954 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007328 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005529 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016512 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009565 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.004368 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003957 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.007316 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009928 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004748 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.005054 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003968 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.005167 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005711 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004988 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005900 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003973 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006070 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004391 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005452 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006583 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004260 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006285 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007114 | | 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004206 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004512 | | 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003950 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006707 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003970 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004748 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004515 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004526 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005529 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004567 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005370 | | 2 2 3 1 | 15 17 1 1 | 60 17 | (-) 14348 | -0.004031 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005304 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004118 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.006067 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005165 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004526 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005529 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004325 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005784 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.006096 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006625 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.006213 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004892 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005622 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.010885 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006891 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004118 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.003883 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.004083 | | 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.004116 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005332 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004299 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004515 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006544 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.003878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.2793 % / 1.0501 % ||T1||/||T2|| : 8.6151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.761794 | | 1 3 | 3 1 | 60 | | -0.605208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029025 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034112 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 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= 0.481449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361449 9.835526 2 0.405543 11.035389 3 0.481448 13.100878 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 -459.696913592398289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6651 % Double Excitation Contribution (+/-): 0.3042 % / 1.0307 % ||T1||/||T2|| : 8.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957161 | | 1 3 | 4 1 | 61 | | 0.216757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034285 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038476 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0602 % Double Excitation Contribution (+/-): 0.1747 % / 0.7651 % ||T1||/||T2|| : 10.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.591644 | | 1 3 | 3 1 | 60 | | 0.716335 | | 1 3 | 4 1 | 61 | | 0.267614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007749 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.009008 | | 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003893 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.007316 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009928 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006285 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007114 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.006011 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005996 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.004270 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.007829 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006130 | | 3 1 1 1 | 4 35 1 2 | 4 78 | (-) 7704 | 0.004031 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.005284 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.008110 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004426 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.014641 | | 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.004142 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006966 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.005016 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007591 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006242 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005304 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007782 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003984 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006064 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006024 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005529 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005469 | | 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.004169 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005610 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007187 | | 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004206 | | 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003950 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005751 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004526 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004985 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010754 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005796 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013239 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004710 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006707 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | -0.003993 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004692 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004288 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008510 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005071 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009955 | | 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003951 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005627 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.004021 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005903 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005568 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005305 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006280 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004985 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010754 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005796 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013239 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004710 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.005172 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006706 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004442 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.004294 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006660 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004567 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.004167 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018950 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.007467 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007715 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004526 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004511 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006493 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008189 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005370 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005476 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003970 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013820 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003954 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007327 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005529 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016512 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009565 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.004368 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003957 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.007316 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009928 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004748 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.005054 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003968 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.005167 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005711 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004989 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005900 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003973 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006070 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004391 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005452 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006583 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004260 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006285 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007114 | | 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004206 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004512 | | 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003950 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006707 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003970 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004748 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004515 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004526 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005529 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004567 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005370 | | 2 2 3 1 | 15 17 1 1 | 60 17 | (-) 14348 | -0.004031 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005304 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004118 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.006067 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005165 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004526 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005529 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004325 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005784 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.006096 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006625 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.006213 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004892 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005622 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.010885 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006891 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004118 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.003883 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.004083 | | 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.004116 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005332 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004299 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004515 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006544 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.003878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.2793 % / 1.0501 % ||T1||/||T2|| : 8.6151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.761791 | | 1 3 | 3 1 | 60 | | -0.605212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029025 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.034112 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 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= 0.405543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361514 9.837290 2 0.405611 11.037228 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.772751336113288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6735 % Double Excitation Contribution (+/-): 0.3019 % / 1.0246 % ||T1||/||T2|| : 8.6247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957211 | | 1 3 | 4 1 | 61 | | 0.216728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034065 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038283 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0631 % Double Excitation Contribution (+/-): 0.1740 % / 0.7629 % ||T1||/||T2|| : 10.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.591683 | | 1 3 | 3 1 | 60 | | 0.716340 | | 1 3 | 4 1 | 61 | | 0.267600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003875 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.007737 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008994 | | 3 1 1 1 | 10 37 1 1 | 10 37 | (-) 3610 | -0.003892 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.007302 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.009913 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | 0.006284 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007112 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.005977 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.005971 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.004253 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.007794 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006112 | | 3 1 1 1 | 4 35 1 2 | 4 78 | (-) 7704 | 0.004024 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.005273 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.008097 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004423 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.014578 | | 3 1 1 1 | 22 35 2 2 | 45 78 | (-) 7745 | 0.004134 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006956 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.004991 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007556 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006223 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.005296 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007770 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.003982 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006062 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006020 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005527 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | 0.005466 | | 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | 0.004166 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.005601 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007174 | | 4 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | 0.004205 | | 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.003949 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | -0.005738 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004524 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | -0.004979 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | -0.010739 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005788 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013223 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004706 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006701 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | -0.003986 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004683 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004282 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008498 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005063 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009941 | | 1 1 3 1 | 15 32 1 1 | 72 32 | (-) 3172 | -0.003948 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005620 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.004013 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005894 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005565 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.005304 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.006278 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | -0.004979 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | -0.010739 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005788 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013223 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004706 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.005162 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.006696 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004438 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.004273 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | -0.006651 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | 0.004560 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | 0.004165 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018890 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.007456 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007708 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004524 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | 0.004509 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.006480 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008180 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.005362 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | 0.005473 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.003967 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.013773 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003948 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007318 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005527 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016471 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009551 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.004355 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | -0.003954 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.007302 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.009913 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004743 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.005046 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.003963 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.005156 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005701 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.004978 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005888 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003965 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006060 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004384 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | 0.005445 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006573 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.004254 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.006284 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007112 | | 4 2 2 2 | 11 2 1 1 | 57 88 | (-) 8757 | 0.004205 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004509 | | 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003949 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006701 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.003967 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004743 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.004505 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004524 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005527 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | -0.004560 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.005362 | | 2 2 3 1 | 15 17 1 1 | 60 17 | (-) 14348 | -0.004024 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.005296 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004108 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.006058 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005156 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004524 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005527 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.004306 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005773 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.006083 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006613 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.006204 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004886 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005619 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.010830 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006862 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004108 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | -0.004076 | | 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.004106 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005319 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004290 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.004505 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.006535 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.003872 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361551 9.838297 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.816811249003649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.3007 % / 1.0215 % ||T1||/||T2|| : 8.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.957238 | | 1 3 | 4 1 | 61 | | 0.216712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.033962 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.038190 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022997 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.565701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5181426160 14.0993777997 2 0.5218599215 14.2005308288 3 0.5648813108 15.3712023801 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.660219388725807 @@ 4 2 -459.656502083193004 @@ 4 3 -459.613480693974054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3942 % Double Excitation Contribution : 4.6058 % ||T1||/||T2|| : 4.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687085 | | 3 2 | 1 1 | 23 | | 0.687085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056314 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063861 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056314 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5651 % Double Excitation Contribution : 4.4349 % ||T1||/||T2|| : 4.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687030 | | 3 2 | 1 1 | 23 | | -0.687030 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053663 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053663 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053663 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9281 % Double Excitation Contribution : 4.0719 % ||T1||/||T2|| : 4.8537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.687216 | | 3 2 | 2 1 | 24 | | -0.687212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009700 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011043 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009700 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011043 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.009556 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011877 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017151 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.032360 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008177 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016278 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012792 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012792 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.008640 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.023527 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.009138 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.009360 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019734 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.032360 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016278 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.023527 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.009360 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019734 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.032360 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.023527 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016278 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.009360 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019734 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.009557 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012792 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011877 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012792 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017151 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.008640 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.032360 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.023527 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.009138 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008177 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016278 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.009360 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019734 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012705 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015924 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012705 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012705 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015924 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008388 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015924 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008388 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008388 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008388 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012705 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015924 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020371 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012053 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.012475 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012525 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017632 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010355 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011537 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013928 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020388 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008360 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011696 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009117 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018873 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009394 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008766 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020371 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012053 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.017504 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011992 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009572 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.017504 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012221 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011992 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.009000 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018873 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.017504 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011992 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009701 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.008496 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018030 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020371 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010052 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012053 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034286 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016769 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014388 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018873 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011014 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008282 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018873 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013995 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009572 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.008496 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012221 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011992 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.009000 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013995 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018030 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020371 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010052 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012053 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017632 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010356 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018873 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020388 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011696 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009117 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018873 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009701 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.012475 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.017504 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034286 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016769 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014389 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018873 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012525 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011537 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013928 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011014 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008360 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008282 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018873 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009394 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.008072 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= 0.564881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518143 14.099395 2 0.521860 14.200544 3 0.564882 15.371220 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 -459.613480030681956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3942 % Double Excitation Contribution : 4.6058 % ||T1||/||T2|| : 4.5510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687085 | | 3 2 | 1 1 | 23 | | 0.687085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056314 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063861 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056314 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5651 % Double Excitation Contribution : 4.4349 % ||T1||/||T2|| : 4.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687030 | | 3 2 | 1 1 | 23 | | -0.687030 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053663 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053663 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053663 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9281 % Double Excitation Contribution : 4.0719 % ||T1||/||T2|| : 4.8537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.687216 | | 3 2 | 2 1 | 24 | | -0.687212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009700 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011043 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009700 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011043 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.009556 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011877 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017151 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.032360 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008177 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016278 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012792 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012792 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.008640 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.023527 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.009138 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.009360 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019734 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.032360 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016278 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.023527 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.009360 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019734 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.032360 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.023527 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016278 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.009360 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019734 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.009557 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012792 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011877 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012792 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017151 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.008640 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.032360 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.023527 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.009138 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008177 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016278 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.009360 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019734 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012705 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015924 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012705 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012705 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015924 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008388 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015924 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008388 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008388 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008388 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012705 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015924 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020371 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012053 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.012475 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012525 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017632 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010355 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.011537 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013928 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020388 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008360 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011696 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009117 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018873 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009394 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008766 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020371 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012053 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.017504 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011992 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009572 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.017504 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012221 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011992 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.009000 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018873 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.017504 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011992 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009701 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | -0.008496 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018030 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020371 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010052 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012053 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034286 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016769 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014388 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018873 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011014 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008282 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018873 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013995 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009572 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | 0.008496 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012221 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011992 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.009000 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013995 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018030 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020371 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010052 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012053 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017632 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010356 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018873 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020388 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011696 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009117 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018873 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009701 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.012475 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.017504 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034286 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016769 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014389 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018873 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012525 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.011537 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013928 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011014 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008360 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008282 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018873 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009394 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.008072 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= 0.521860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518196 14.100827 2 0.521906 14.201787 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.656455929830088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4062 % Double Excitation Contribution : 4.5938 % ||T1||/||T2|| : 4.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687129 | | 3 2 | 1 1 | 23 | | 0.687129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056188 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063762 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056188 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5771 % Double Excitation Contribution : 4.4229 % ||T1||/||T2|| : 4.6486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687074 | | 3 2 | 1 1 | 23 | | -0.687074 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053542 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053542 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053542 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042062 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518197 14.100852 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.660165229033680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4075 % Double Excitation Contribution : 4.5925 % ||T1||/||T2|| : 4.5579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.687133 | | 3 2 | 1 1 | 23 | | 0.687133 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056171 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063749 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056171 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195354 Printed all double excitations greater than 0.042860 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.540648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5075662922 13.8115813881 2 0.5228490616 14.2274466989 3 0.5405057210 14.7079088429 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.670795712568520 @@ 4 2 -459.655512943138092 @@ 4 3 -459.637856283694703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.2102 % / 0.9416 % ||T1||/||T2|| : 9.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696695 | | 3 2 | 1 1 | 23 | | 0.696695 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025748 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6331 % Double Excitation Contribution (+/-): 0.2290 % / 1.1378 % ||T1||/||T2|| : 8.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.698584 | | 3 2 | 1 1 | 23 | | -0.698584 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031091 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1040 % Double Excitation Contribution (+/-): 0.1501 % / 0.7459 % ||T1||/||T2|| : 10.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.693968 | | 3 2 | 2 1 | 24 | | 0.693968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003912 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003912 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005304 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005660 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005304 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005660 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004582 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005247 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004371 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008046 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005437 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005942 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004660 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004728 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016299 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008261 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004588 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.011092 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004653 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009407 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004728 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016299 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004588 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.011092 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008261 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004653 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009407 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004582 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005247 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004371 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008046 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005942 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004660 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005437 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005878 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005425 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006873 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005180 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004813 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006873 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008215 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004403 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006998 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008215 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005593 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.004250 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004403 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003950 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003950 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005425 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005878 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006099 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007144 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004250 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008878 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004969 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003890 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005220 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004072 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005804 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004006 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007066 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007592 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003941 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004361 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006004 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004717 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004961 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004578 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005993 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003876 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004830 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004217 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.009084 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006108 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003925 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006178 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004533 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009647 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004254 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009157 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006373 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010632 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.005112 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006107 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017092 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005854 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006808 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005441 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003891 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005069 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004830 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004254 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006108 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003925 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006178 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004533 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005069 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003876 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009157 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006373 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010632 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.005112 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006107 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005993 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008878 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003890 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005220 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009647 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004969 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007592 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006004 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004717 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006099 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007144 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004217 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.009084 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017092 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005854 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006808 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004250 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004072 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005804 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004006 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007066 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005441 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003941 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004361 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003891 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004961 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.003786 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= 0.540506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507566 13.811580 2 0.522849 14.227445 3 0.540506 14.707910 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 -459.637856257043723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.2102 % / 0.9416 % ||T1||/||T2|| : 9.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696695 | | 3 2 | 1 1 | 23 | | 0.696695 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025748 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6331 % Double Excitation Contribution (+/-): 0.2290 % / 1.1378 % ||T1||/||T2|| : 8.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.698584 | | 3 2 | 1 1 | 23 | | -0.698584 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031091 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1040 % Double Excitation Contribution (+/-): 0.1501 % / 0.7459 % ||T1||/||T2|| : 10.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.693968 | | 3 2 | 2 1 | 24 | | 0.693968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003912 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003912 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005304 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005660 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005304 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005660 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004582 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005247 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004371 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008046 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005437 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005942 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004660 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004728 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016299 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008261 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004588 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.011092 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004653 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009407 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004728 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016299 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004588 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.011092 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008261 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004653 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009407 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004582 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005247 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004371 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008046 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005942 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004660 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005437 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005878 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005425 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006873 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005180 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004813 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006873 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008215 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004403 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006998 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008215 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005593 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | 0.004250 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004403 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003950 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003950 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005425 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005878 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006099 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007144 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004250 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008878 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004969 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003890 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005220 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004072 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005804 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004006 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007066 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007592 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003941 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004361 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006004 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004717 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004961 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004578 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005993 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003876 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004830 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004217 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.009084 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006108 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003925 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006178 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004533 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009647 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004254 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009157 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006373 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010632 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.005112 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006107 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017092 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005854 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006808 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006228 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005441 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003891 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005069 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004830 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004254 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006108 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003925 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006178 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004533 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005069 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003876 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009157 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006373 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010632 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.005112 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006107 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005993 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008878 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003890 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005220 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009647 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004969 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007592 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006004 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004717 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006099 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007144 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004217 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.009084 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017092 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005854 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006808 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006228 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004250 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004072 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005804 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004006 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007066 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005441 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003941 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004361 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003891 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004961 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.003786 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= 0.522849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507561 13.811435 2 0.522867 14.227934 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.655495024088793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.2102 % / 0.9416 % ||T1||/||T2|| : 9.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696695 | | 3 2 | 1 1 | 23 | | 0.696695 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025748 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6347 % Double Excitation Contribution (+/-): 0.2288 % / 1.1366 % ||T1||/||T2|| : 8.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.698590 | | 3 2 | 1 1 | 23 | | -0.698590 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031067 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023370 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507596 13.812390 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.670765984020875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8506 % Double Excitation Contribution (+/-): 0.2097 % / 0.9397 % ||T1||/||T2|| : 9.2736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.696704 | | 3 2 | 1 1 | 23 | | 0.696704 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025702 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021442 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9280491002 Total MP2 energy: -460.1511030181 Total CC2 energy: -460.1516264235 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5231672 | 14.23610 | 114821.934 | 97.66 | | ^1A1 | 2 | 0.5559521 | 15.12823 | 122017.382 | 96.36 | | ^1A1 | 3 | 0.5694737 | 15.49617 | 124985.020 | 96.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4896604 | 13.32434 | 107468.035 | 99.42 | | ^3A1 | 2 | 0.5110655 | 13.90680 | 112165.909 | 99.24 | | ^3A1 | 3 | 0.5113751 | 13.91522 | 112233.857 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3741803 | 10.18196 | 82123.091 | 96.90 | | ^1B1 | 2 | 0.4459140 | 12.13394 | 97866.811 | 97.45 | | ^1B1 | 3 | 0.4951013 | 13.47239 | 108662.176 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3639999 | 9.90494 | 79888.752 | 99.07 | | ^3B1 | 2 | 0.4088341 | 11.12494 | 89728.721 | 99.40 | | ^3B1 | 3 | 0.4853289 | 13.20647 | 106517.379 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3741803 | 10.18196 | 82123.091 | 96.90 | | ^1B2 | 2 | 0.4459140 | 12.13394 | 97866.811 | 97.45 | | ^1B2 | 3 | 0.4951013 | 13.47239 | 108662.176 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3639999 | 9.90494 | 79888.752 | 99.07 | | ^3B2 | 2 | 0.4088341 | 11.12494 | 89728.721 | 99.40 | | ^3B2 | 3 | 0.4853289 | 13.20647 | 106517.379 | 99.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5231675 | 14.23611 | 114821.984 | 97.15 | | ^1A2 | 2 | 0.5268489 | 14.33629 | 115629.958 | 97.30 | | ^1A2 | 3 | 0.5717273 | 15.55749 | 125479.631 | 97.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5110659 | 13.90681 | 112166.000 | 99.24 | | ^3A2 | 2 | 0.5280211 | 14.36818 | 115887.232 | 99.13 | | ^3A2 | 3 | 0.5444952 | 14.81647 | 119502.893 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6284591929 2 ^1A1 -459.5956743186 3 ^1A1 -459.5821527678 1 ^3A1 -459.6619660205 2 ^3A1 -459.6405609328 3 ^3A1 -459.6402513408 1 ^1B1 -459.7774460872 2 ^1B1 -459.7057124185 3 ^1B1 -459.6565251148 1 ^3B1 -459.7876264852 2 ^3B1 -459.7427922855 3 ^3B1 -459.6662975279 1 ^1B2 -459.7774460872 2 ^1B2 -459.7057124185 3 ^1B2 -459.6565251148 1 ^3B2 -459.7876264852 2 ^3B2 -459.7427922855 3 ^3B2 -459.6662975279 1 ^1A2 -459.6284589630 2 ^1A2 -459.6247775635 3 ^1A2 -459.5798991535 1 ^3A2 -459.6405605173 2 ^3A2 -459.6236053394 3 ^3A2 -459.6071311737 Total SCF energy: -459.9280491002 Total RSTAR energy: -460.1516264235 Total CCSD energy: -460.1692464044 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5199787 | 14.14934 | 114122.136 | 96.73 | | ^1A1 | 2 | 0.5511694 | 14.99808 | 120967.703 | 94.84 | | ^1A1 | 3 | 0.5667711 | 15.42263 | 124391.870 | 95.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4884630 | 13.29175 | 107205.239 | 99.27 | | ^3A1 | 2 | 0.5082315 | 13.82968 | 111543.923 | 99.24 | | ^3A1 | 3 | 0.5089729 | 13.84986 | 111706.643 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3733922 | 10.16052 | 81950.108 | 96.21 | | ^1B1 | 2 | 0.4422506 | 12.03425 | 97062.794 | 96.36 | | ^1B1 | 3 | 0.4922055 | 13.39359 | 108026.621 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3630487 | 9.87906 | 79679.980 | 98.91 | | ^3B1 | 2 | 0.4060732 | 11.04982 | 89122.774 | 99.18 | | ^3B1 | 3 | 0.4831052 | 13.14596 | 106029.342 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3733922 | 10.16052 | 81950.108 | 96.21 | | ^1B2 | 2 | 0.4422506 | 12.03425 | 97062.794 | 96.36 | | ^1B2 | 3 | 0.4922055 | 13.39359 | 108026.621 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3630487 | 9.87906 | 79679.980 | 98.91 | | ^3B2 | 2 | 0.4060732 | 11.04982 | 89122.774 | 99.18 | | ^3B2 | 3 | 0.4831052 | 13.14596 | 106029.342 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5199792 | 14.14935 | 114122.248 | 96.08 | | ^1A2 | 2 | 0.5236892 | 14.25031 | 114936.489 | 96.28 | | ^1A2 | 3 | 0.5657009 | 15.39350 | 124156.998 | 96.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5089716 | 13.84982 | 111706.360 | 99.04 | | ^3A2 | 2 | 0.5243000 | 14.26693 | 115070.539 | 98.85 | | ^3A2 | 3 | 0.5406480 | 14.71178 | 118658.511 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6492676902 2 ^1A1 -459.6180769881 3 ^1A1 -459.6024753373 1 ^3A1 -459.6807833896 2 ^3A1 -459.6610148907 3 ^3A1 -459.6602734839 1 ^1B1 -459.7958542362 2 ^1B1 -459.7269957710 3 ^1B1 -459.6770408986 1 ^3B1 -459.8061976999 2 ^3B1 -459.7631731621 3 ^3B1 -459.6861411704 1 ^1B2 -459.7958542362 2 ^1B2 -459.7269957710 3 ^1B2 -459.6770408986 1 ^3B2 -459.8061976999 2 ^3B2 -459.7631731621 3 ^3B2 -459.6861411704 1 ^1A2 -459.6492671790 2 ^1A2 -459.6455572220 3 ^1A2 -459.6035454907 1 ^3A2 -459.6602747721 2 ^3A2 -459.6449464473 3 ^3A2 -459.6285984406 Total SCF energy: -459.9280491002 Total RSTAR energy: -460.1692464044 Total CC3 energy: -460.1783620047 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5181995 | 14.10092 | 113731.633 | 96.20 | | ^1A1 | 2 | 0.5483620 | 14.92169 | 120351.538 | 93.48 | | ^1A1 | 3 | 0.5634699 | 15.33280 | 123667.346 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4878947 | 13.27629 | 107080.509 | 99.15 | | ^3A1 | 2 | 0.5075942 | 13.81234 | 111404.046 | 98.85 | | ^3A1 | 3 | 0.5079408 | 13.82177 | 111480.129 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3713874 | 10.10596 | 81510.104 | 95.45 | | ^1B1 | 2 | 0.4408696 | 11.99667 | 96759.694 | 95.87 | | ^1B1 | 3 | 0.4900611 | 13.33524 | 107555.972 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3615508 | 9.83830 | 79351.218 | 98.68 | | ^3B1 | 2 | 0.4056107 | 11.03723 | 89021.251 | 99.06 | | ^3B1 | 3 | 0.4814484 | 13.10088 | 105665.712 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3713874 | 10.10596 | 81510.104 | 95.45 | | ^1B2 | 2 | 0.4408696 | 11.99667 | 96759.694 | 95.87 | | ^1B2 | 3 | 0.4900611 | 13.33524 | 107555.972 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3615508 | 9.83830 | 79351.218 | 98.68 | | ^3B2 | 2 | 0.4056107 | 11.03723 | 89021.251 | 99.06 | | ^3B2 | 3 | 0.4814484 | 13.10088 | 105665.712 | 98.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5181968 | 14.10085 | 113731.045 | 95.41 | | ^1A2 | 2 | 0.5219061 | 14.20179 | 114545.142 | 95.58 | | ^1A2 | 3 | 0.5648820 | 15.37122 | 123977.262 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5075960 | 13.81239 | 111404.449 | 98.85 | | ^3A2 | 2 | 0.5228670 | 14.22793 | 114756.037 | 98.63 | | ^3A2 | 3 | 0.5405057 | 14.70791 | 118627.299 | 99.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6601625532 2 ^1A1 -459.6300000450 3 ^1A1 -459.6148921125 1 ^3A1 -459.6904673015 2 ^3A1 -459.6707678192 3 ^3A1 -459.6704211597 1 ^1B1 -459.8069746433 2 ^1B1 -459.7374923936 3 ^1B1 -459.6883009355 1 ^3B1 -459.8168112490 2 ^3B1 -459.7727513361 3 ^3B1 -459.6969135924 1 ^1B2 -459.8069746433 2 ^1B2 -459.7374923936 3 ^1B2 -459.6883009355 1 ^3B2 -459.8168112490 2 ^3B2 -459.7727513361 3 ^3B2 -459.6969135924 1 ^1A2 -459.6601652290 2 ^1A2 -459.6564559298 3 ^1A2 -459.6134800307 1 ^3A2 -459.6707659840 2 ^3A2 -459.6554950241 3 ^3A2 -459.6378562570 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6968.582 1758.017 Date and time (Linux) : Thu Jan 23 08:51:23 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 56 minutes 12 seconds Total wall time used in DALTON: 29 minutes 19 seconds Date and time (Linux) : Thu Jan 23 08:51:23 2020 Host name : nazare034.cluster