************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:34:47 2020 Host name : nazare074.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 1.900 ******************************************************************* *********** 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 0.05322524 Isotope 1 1 : 0.00000000 0.00000000 -1.84677476 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 -1.8467747550 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.990273 0.000000 1.000000 0.000000 IC 0.990273 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 510343.13 MHz ( 17.023214 cm-1) @ Nuclear repulsion energy : 8.947368421053 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 -0.94194559 -2.39418673 -7.98614729 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 1.91 seconds Total CPU time used in HERMIT: 2.23 seconds Total wall time used in HERMIT: 0.58 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 -104.884545 -10.696354 -8.074059 -2.564208 -0.685198 -0.263259 -0.222224 -0.069961 -0.016340 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.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 0.83 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -459.870693658 1.97D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002438 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.027593801 4.13D-01 -1.57D-01 5 2 2 0 Virial theorem: -V/T = 1.997328 @ MULPOP H 0.21; Cl -0.21; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.037201740 1.06D-01 -9.61D-03 5 2 2 0 Virial theorem: -V/T = 1.998695 @ MULPOP H 0.23; Cl -0.23; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.038194893 2.62D-02 -9.93D-04 5 2 2 0 Virial theorem: -V/T = 1.998377 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 5 -460.038287514 3.77D-03 -9.26D-05 5 2 2 0 Virial theorem: -V/T = 1.998402 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 6 -460.038289522 5.66D-04 -2.01D-06 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 7 -460.038289567 1.16D-04 -4.47D-08 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 8 -460.038289569 3.34D-05 -2.30D-09 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 9 -460.038289570 7.06D-06 -1.74D-10 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 10 -460.038289570 6.61D-07 -4.09D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.038289569561 6.61D-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 -104.82832174 -10.56541937 -8.03455187 -1.18696041 -0.67923701 0.12170616 0.24270659 0.28153893 0.46557109 0.51172523 0.73578573 0.93613864 1.03227705 1.14999440 1.46801825 1.52082428 1.61534465 1.67109701 2.15271855 2.29027560 2.44105256 2.50273618 2.81407169 3.24485793 3.93223678 2 B1 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503 1.13496996 1.37707264 1.55095807 1.78708967 2.21623855 2.31818252 3.27442367 3.89252753 3.89468485 4.28953833 4.39892140 4.80060908 5.37257879 6.31493380 6.42037570 8.34558327 8.77339030 3 B2 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503 1.13496996 1.37707264 1.55095807 1.78708967 2.21623855 2.31818252 3.27442367 3.89252753 3.89468485 4.28953833 4.39892140 4.80060908 5.37257879 6.31493380 6.42037570 8.34558327 8.77339030 4 A2 0.51172523 1.46801825 1.52082428 2.50273618 3.93223678 4.00509205 4.22562762 4.38939868 7.54394046 8.27073229 8.71104792 E(LUMO) : 0.12170616 au (symmetry 1) - E(HOMO) : -0.48428123 au (symmetry 3) ------------------------------------------ gap : 0.60598739 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.385 0.376 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.038289569561 @ Nuclear repulsion: 8.947368421053 @ Electronic energy: -468.985657990613 @ Final gradient norm: 0.000000661331 Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 -0.0031 -0.0110 0.6813 -0.7534 0.1393 0.0941 2 H :s 0.0005 0.0007 0.0046 -0.0502 0.0503 0.3039 -0.4468 3 H :s 0.0003 0.0016 0.0108 -0.2721 0.2553 0.6969 2.2288 4 H :s 0.0000 0.0014 0.0030 -0.1936 0.1990 3.4285 0.0361 5 H :pz -0.0002 -0.0006 -0.0002 0.0141 -0.0103 0.0474 0.0592 6 H :pz 0.0010 0.0009 -0.0001 -0.0022 0.0001 -0.1067 -0.3786 7 H :pz 0.0001 0.0000 0.0017 0.0046 0.0245 0.7171 0.2584 10 H :dzz 0.0000 -0.0002 -0.0002 0.0034 -0.0029 0.0107 -0.0071 11 H :dxx 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969 12 H :dyy 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969 13 H :dzz 0.0001 0.0000 -0.0000 0.0017 0.0035 0.1319 -0.1660 14 H :fxxz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149 15 H :fyyz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149 16 H :fzzz -0.0001 -0.0002 0.0001 0.0021 -0.0013 0.0279 0.0173 17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 -0.0010 0.0038 18 Cl :s 0.0020 -1.0055 0.0028 -0.0107 0.0102 -0.0264 0.0600 19 Cl :s 0.0053 -0.0182 -0.0062 0.8742 0.3918 -0.3025 -0.0097 20 Cl :s 0.0010 0.0093 -0.0011 0.0307 -0.0246 0.6371 -1.0409 21 Cl :s -0.0035 -0.0166 -0.0019 -0.0591 -0.0263 -0.1612 0.2523 22 Cl :s -0.0013 0.0014 0.0026 -0.0806 0.2149 -5.5095 2.1244 23 Cl :pz -0.0031 -0.0032 0.9891 0.0128 -0.0157 -0.1483 -0.3089 24 Cl :pz -0.0103 -0.0222 -0.0336 -0.2021 0.7996 -0.3489 -1.2336 25 Cl :pz 0.0062 0.0151 0.0211 -0.0076 0.0123 0.8441 2.2381 26 Cl :pz 0.0060 0.0126 0.0294 0.0531 -0.0220 -0.5964 -5.4285 27 Cl :pz 0.0023 0.0053 0.0070 0.0421 -0.0872 1.5683 2.4790 28 Cl :dxx -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641 29 Cl :dyy -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641 30 Cl :dzz -0.0005 0.0010 -0.0010 0.0232 -0.0400 0.0236 0.0212 31 Cl :dxx 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170 32 Cl :dyy 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170 33 Cl :dzz -0.0001 0.0048 0.0031 -0.0210 0.0414 -0.0493 -0.0963 34 Cl :dxx -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496 35 Cl :dyy -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496 36 Cl :dzz -0.0001 0.0013 -0.0013 0.0153 -0.0509 0.1878 -0.6948 37 Cl :fxxz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357 38 Cl :fyyz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357 39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0019 0.0135 0.0084 40 Cl :fxxz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982 41 Cl :fyyz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982 42 Cl :fzzz -0.0001 -0.0002 -0.0012 -0.0039 0.0053 0.2071 0.6841 43 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160 44 Cl :g500 -0.0001 0.0012 0.0001 -0.0029 0.0062 0.0045 -0.0321 45 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138 46 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160 47 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138 48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0046 -0.0080 0.0107 0.0078 Orbital 8 9 10 11 12 13 14 1 H :s 0.1647 0.2156 -0.0000 0.7894 0.3905 1.7311 -0.5625 2 H :s -0.4863 -0.4404 -0.0000 0.3174 1.8288 3.5537 -2.7429 3 H :s -1.4578 -3.2231 -0.0000 -5.1416 13.1859 2.2279 -21.4441 4 H :s 2.0802 -4.7119 0.0000 0.0521 -0.9675 -0.5619 -3.5281 5 H :pz -0.0025 -0.0954 0.0000 0.5387 -0.2696 -0.7309 0.2308 6 H :pz -0.1872 0.2457 -0.0000 -1.7140 1.7333 3.8532 -1.8600 7 H :pz -1.0050 -1.9810 -0.0000 1.0939 4.7047 0.6565 -9.5255 8 H :dxx -0.0044 -0.0023 -0.0017 0.0088 0.0043 0.0163 -0.0060 9 H :dyy -0.0044 -0.0023 0.0017 0.0088 0.0043 0.0163 -0.0060 10 H :dzz -0.0073 -0.0155 -0.0000 0.0246 0.0232 0.0501 -0.0390 11 H :dxx -0.0700 -0.0779 0.0041 0.1070 0.1621 0.5989 -0.2269 12 H :dyy -0.0700 -0.0779 -0.0041 0.1070 0.1621 0.5989 -0.2269 13 H :dzz -0.1837 -0.1662 -0.0000 0.3699 0.5470 0.8653 -0.9280 14 H :fxxz -0.0044 -0.0276 -0.0007 0.1931 -0.0926 -0.2474 0.0828 15 H :fyyz -0.0044 -0.0276 0.0007 0.1931 -0.0926 -0.2474 0.0828 16 H :fzzz -0.0098 -0.0486 0.0000 0.2209 -0.0781 -0.2636 0.0348 17 Cl :s -0.0123 0.0080 -0.0000 0.0049 0.0252 0.0006 0.0203 18 Cl :s -0.2135 0.1380 -0.0000 0.0898 0.4782 0.0071 0.4061 19 Cl :s -0.4284 0.0634 -0.0000 0.3404 1.7754 -0.0618 1.5761 20 Cl :s 4.0770 -4.1408 -0.0000 -2.8632 -8.0660 0.7141 -12.0633 21 Cl :s 1.2846 2.3428 0.0000 2.5477 -1.5553 -5.3803 27.1575 22 Cl :s -15.0852 17.2335 0.0000 5.7591 15.0608 0.5581 20.2382 23 Cl :pz 0.0053 0.4726 0.0000 0.0145 -0.0224 0.8404 0.1090 24 Cl :pz 0.3049 2.0832 -0.0000 -0.1140 0.3649 2.6805 -0.0582 25 Cl :pz -0.0438 -2.8555 0.0000 -0.3813 1.0687 -6.7616 -1.7719 26 Cl :pz -1.6366 3.7606 -0.0000 1.3469 5.9128 22.0660 -10.3785 27 Cl :pz 1.0433 -3.9400 0.0000 -1.5504 0.5733 -1.8222 -3.2942 28 Cl :dxx 0.0840 -0.1179 -0.0683 -0.1081 -0.2586 -0.0348 -0.1826 29 Cl :dyy 0.0840 -0.1179 0.0683 -0.1081 -0.2586 -0.0348 -0.1826 30 Cl :dzz 0.1877 -0.0471 0.0000 0.0881 -0.1845 0.0658 -0.3114 31 Cl :dxx 0.5621 -0.5814 -0.0513 -0.3099 -0.9920 0.2337 -1.8543 32 Cl :dyy 0.5621 -0.5814 0.0513 -0.3099 -0.9920 0.2337 -1.8543 33 Cl :dzz 0.6310 -0.4243 -0.0000 -0.8755 -1.6787 -0.5862 -0.6182 34 Cl :dxx 2.2491 -2.2995 -0.4879 -1.2505 -3.5698 0.2675 -3.2974 35 Cl :dyy 2.2491 -2.2995 0.4879 -1.2505 -3.5698 0.2675 -3.2974 36 Cl :dzz 2.7942 -1.0982 0.0000 0.2257 -6.4573 -2.2171 1.2612 37 Cl :fxxz 0.0056 -0.0235 -0.0007 -0.0302 0.0132 -0.0791 -0.0050 38 Cl :fyyz 0.0056 -0.0235 0.0007 -0.0302 0.0132 -0.0791 -0.0050 39 Cl :fzzz -0.0162 -0.0283 -0.0000 0.0293 0.0602 -0.0186 -0.0930 40 Cl :fxxz 0.0693 -0.6632 0.0103 -0.1980 0.0766 -2.3730 -0.0975 41 Cl :fyyz 0.0693 -0.6632 -0.0103 -0.1980 0.0766 -2.3730 -0.0975 42 Cl :fzzz -0.0209 -0.7907 0.0000 -0.3476 0.5280 -1.8445 -0.6912 43 Cl :g500 0.0254 -0.0278 0.0082 -0.0231 -0.0688 -0.0076 -0.0569 44 Cl :g500 0.0509 -0.0555 -0.0000 -0.0463 -0.1377 -0.0152 -0.1138 45 Cl :g500 0.0646 -0.0674 0.0061 -0.0069 -0.1014 0.0271 -0.1812 46 Cl :g500 0.0254 -0.0278 -0.0082 -0.0231 -0.0688 -0.0076 -0.0569 47 Cl :g500 0.0646 -0.0674 -0.0061 -0.0069 -0.1014 0.0271 -0.1812 48 Cl :g500 0.0490 -0.0313 0.0000 0.0247 -0.0732 -0.0249 -0.0725 Orbital 15 11 H :dxx -0.0394 12 H :dyy 0.0394 28 Cl :dxx -0.4548 29 Cl :dyy 0.4548 31 Cl :dxx 0.7930 32 Cl :dyy -0.7930 34 Cl :dxx 0.5187 35 Cl :dyy -0.5187 40 Cl :fxxz 0.0370 41 Cl :fyyz -0.0370 43 Cl :g500 -0.1479 45 Cl :g500 -0.1464 46 Cl :g500 0.1479 47 Cl :g500 0.1464 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513 2 H :px -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146 3 H :px -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858 4 H :dxz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050 5 H :dxz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459 6 H :fxxx 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 7 H :fxyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 8 H :fxzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252 9 Cl :px 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962 10 Cl :px -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012 11 Cl :px 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637 12 Cl :px 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806 13 Cl :px 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158 14 Cl :dxz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452 15 Cl :dxz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968 16 Cl :dxz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017 17 Cl :fxxx -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 18 Cl :fxyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 19 Cl :fxzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030 20 Cl :fxxx -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 21 Cl :fxyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 22 Cl :fxzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355 23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351 Orbital 8 9 10 11 12 1 H :px 0.0000 0.2106 -2.1367 -0.8357 -1.3591 2 H :px -0.0000 -1.1929 8.2159 3.1945 6.2632 3 H :px 0.0000 -2.9867 -1.6288 -0.8781 2.6850 4 H :dxz 0.0000 0.0140 0.0329 0.0038 -0.1287 5 H :dxz -0.0000 -1.0623 -0.3992 -0.1961 3.1811 6 H :fxxx 0.0008 0.0649 -0.7983 -0.3074 -0.4769 7 H :fxyy -0.0025 0.0649 -0.7983 -0.3074 -0.4769 8 H :fxzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344 9 Cl :px -0.0000 -0.0851 -0.2078 1.0295 1.2426 10 Cl :px -0.0000 -0.3819 -1.1573 4.6598 4.0488 11 Cl :px 0.0000 -0.1174 2.8773 -11.3415 -4.9846 12 Cl :px 0.0000 3.0612 -8.1485 30.4522 1.9837 13 Cl :px 0.0000 0.3666 0.9642 -2.5870 -1.3948 14 Cl :dxz -0.0000 0.2329 0.4552 0.2115 0.5425 15 Cl :dxz -0.0000 -0.7504 -0.8601 -0.4513 0.4418 16 Cl :dxz 0.0000 -2.1463 -0.1926 -0.2351 1.7143 17 Cl :fxxx 0.0216 -0.0046 0.0348 -0.1857 -0.0213 18 Cl :fxyy -0.0649 -0.0046 0.0348 -0.1857 -0.0213 19 Cl :fxzz -0.0000 0.0430 0.1608 -0.1218 -0.0727 20 Cl :fxxx -0.2169 -0.4024 1.2225 -4.1063 -0.5311 21 Cl :fxyy 0.6506 -0.4024 1.2225 -4.1063 -0.5311 22 Cl :fxzz -0.0000 1.2233 0.6438 -4.2380 -2.1295 23 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344 24 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344 25 Cl :g500 -0.0000 -0.0451 0.1132 0.0509 0.3202 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513 2 H :py -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146 3 H :py -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858 4 H :dyz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050 5 H :dyz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459 6 H :fxxy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 7 H :fyyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 8 H :fyzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252 9 Cl :py 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962 10 Cl :py -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012 11 Cl :py 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637 12 Cl :py 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806 13 Cl :py 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158 14 Cl :dyz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452 15 Cl :dyz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968 16 Cl :dyz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017 17 Cl :fxxy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 18 Cl :fyyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 19 Cl :fyzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030 20 Cl :fxxy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 21 Cl :fyyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 22 Cl :fyzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355 23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351 Orbital 8 9 10 11 12 1 H :py 0.0000 0.2106 -2.1367 -0.8357 -1.3591 2 H :py -0.0000 -1.1929 8.2159 3.1945 6.2632 3 H :py -0.0000 -2.9867 -1.6288 -0.8781 2.6850 4 H :dyz 0.0000 0.0140 0.0329 0.0038 -0.1287 5 H :dyz -0.0000 -1.0623 -0.3992 -0.1961 3.1811 6 H :fxxy -0.0025 0.0649 -0.7983 -0.3074 -0.4769 7 H :fyyy 0.0008 0.0649 -0.7983 -0.3074 -0.4769 8 H :fyzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344 9 Cl :py -0.0000 -0.0851 -0.2078 1.0295 1.2426 10 Cl :py -0.0000 -0.3819 -1.1573 4.6598 4.0488 11 Cl :py 0.0000 -0.1174 2.8773 -11.3415 -4.9846 12 Cl :py 0.0000 3.0612 -8.1485 30.4522 1.9837 13 Cl :py 0.0000 0.3666 0.9642 -2.5870 -1.3948 14 Cl :dyz -0.0000 0.2329 0.4552 0.2115 0.5425 15 Cl :dyz -0.0000 -0.7504 -0.8601 -0.4513 0.4418 16 Cl :dyz 0.0000 -2.1463 -0.1926 -0.2351 1.7143 17 Cl :fxxy -0.0649 -0.0046 0.0348 -0.1857 -0.0213 18 Cl :fyyy 0.0216 -0.0046 0.0348 -0.1857 -0.0213 19 Cl :fyzz -0.0000 0.0430 0.1608 -0.1218 -0.0727 20 Cl :fxxy 0.6506 -0.4024 1.2225 -4.1063 -0.5311 21 Cl :fyyy -0.2169 -0.4024 1.2225 -4.1063 -0.5311 22 Cl :fyzz -0.0000 1.2233 0.6438 -4.2380 -2.1295 23 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344 24 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344 25 Cl :g500 0.0000 -0.0451 0.1132 0.0509 0.3202 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0034 0.0117 0.0189 -0.1528 0.0000 -0.0056 -0.0650 2 H :dxy -0.0082 -0.0787 -0.0738 1.4555 0.0000 0.0081 0.1080 3 H :fxyz 0.0013 0.0031 0.0245 0.0332 0.0000 -0.0147 -0.1086 4 Cl :dxy 0.1367 -0.9097 0.1150 -0.1426 0.0000 -0.3714 0.0417 5 Cl :dxy 0.1027 1.5859 -0.1906 0.2277 -0.0000 -2.4712 0.1398 6 Cl :dxy 0.9758 1.0375 -0.0799 -0.3211 0.0000 -0.6110 0.0022 7 Cl :fxyz 0.0013 -0.0014 -0.0956 -0.0361 0.0000 0.0400 1.1739 8 Cl :fxyz -0.0206 0.0741 1.0148 0.8553 -0.0000 -0.0191 -0.6145 9 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 -0.2887 0.4424 -0.0029 10 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 0.2887 0.4424 -0.0029 11 Cl :g500 -0.0121 -0.2928 0.0249 -0.0677 0.0000 0.3359 -0.1442 Orbital 8 9 10 1 H :dxy 0.0353 0.0839 -1.2668 2 H :dxy -0.8848 0.8437 0.8435 3 H :fxyz -0.0870 1.3836 0.1514 4 Cl :dxy -0.0102 -0.2994 0.3331 5 Cl :dxy -0.4142 0.7647 -1.2406 6 Cl :dxy 0.1107 -0.0464 -0.1440 7 Cl :fxyz 0.2871 0.6244 -0.1070 8 Cl :fxyz -0.6484 0.3507 0.2883 9 Cl :g500 -0.0458 -0.0554 0.1202 10 Cl :g500 -0.0458 -0.0554 0.1202 11 Cl :g500 0.8652 -0.6615 0.1248 Total CPU time used in SIRIUS : 1.45 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Wed Jan 22 18:34:48 2020 Host name : nazare074.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 -104.8283 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5654 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0346 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0294 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0294 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 : -460.2611776342962457 Iter. 1: Coupled cluster CC2 energy : -460.2611527280763539 Iter. 2: Coupled cluster CC2 energy : -460.2616592784951877 Iter. 3: Coupled cluster CC2 energy : -460.2617175985557196 Iter. 4: Coupled cluster CC2 energy : -460.2617117113758241 Iter. 5: Coupled cluster CC2 energy : -460.2617114329767674 Iter. 6: Coupled cluster CC2 energy : -460.2617116313965084 Iter. 7: Coupled cluster CC2 energy : -460.2617116076853563 Iter. 8: Coupled cluster CC2 energy : -460.2617116052171582 CC2 energy converged to within 0.10D-07 is -460.261711605217 Final 2-norm of the CC vector function: 6.68871956D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0382895696 Total MP2 energy: -460.2611776343 Total CC2 energy: -460.2617116052 +--------------------------------------------+ ! 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 0.5211974539 14.1825041670 2 0.5363857161 14.5957978056 3 0.5676901976 15.4476360793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.740514151330160 @@ 1 2 -459.725325889114970 @@ 1 3 -459.694021407609114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6207 % Double Excitation Contribution : 2.3793 % ||T1||/||T2|| : 6.4054 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 | | 0.695549 | | 3 3 | 1 1 | 110 | | -0.695549 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047925 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4942 % Double Excitation Contribution : 3.5058 % ||T1||/||T2|| : 5.2463 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 | | 0.916632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.043254 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038461 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.052581 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038461 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.052581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7899 % Double Excitation Contribution : 3.2101 % ||T1||/||T2|| : 5.4911 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 | | -0.275515 | | 2 2 | 1 1 | 87 | | 0.646112 | | 3 3 | 1 1 | 110 | | 0.646112 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047877 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.073884 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035833 -------------------------- 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 0.4871308418 13.2555044962 2 0.4989066632 13.5759408966 3 0.5089428767 13.8490401580 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.774580763435665 @@ 1 2 -459.762804942040475 @@ 1 3 -459.752768728545050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4071 % Double Excitation Contribution (+/-): 0.2315 % / 0.3614 % ||T1||/||T2|| : 12.9479 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 | | 0.264443 | | 2 2 | 1 1 | 87 | | 0.648320 | | 3 3 | 1 1 | 110 | | 0.648320 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.027909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3067 % Double Excitation Contribution (+/-): 0.2269 % / 0.4664 % ||T1||/||T2|| : 11.9679 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 | | 0.432421 | | 1 1 | 3 2 | 46 | | 0.290680 | | 1 1 | 4 2 | 47 | | 0.237542 | | 2 2 | 1 1 | 87 | | -0.230076 | | 2 2 | 2 1 | 88 | | -0.501995 | | 3 3 | 1 1 | 110 | | -0.230076 | | 3 3 | 2 1 | 111 | | -0.501995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003337 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.004986 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.004863 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.008806 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007088 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.005482 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.004637 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.003523 | | 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.003374 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.004438 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.003698 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004928 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.005786 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.005070 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.004200 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.004503 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.004067 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004906 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.011548 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004035 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005843 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005312 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006248 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.003833 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008531 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.003968 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.010304 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009386 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004464 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005124 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005181 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.005341 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.003563 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.003702 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005939 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005626 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006023 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004089 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003571 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.003499 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.003748 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.004956 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003479 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.006176 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004316 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | -0.003591 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003799 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004906 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.011548 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004035 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005843 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005312 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006248 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.003833 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008531 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.003968 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.010304 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009386 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004464 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005124 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005181 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.005341 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.003563 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.003702 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005939 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005626 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006023 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004089 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003571 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.003499 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.003748 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.004956 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003479 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.006176 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004316 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | -0.003591 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003799 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.007493 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.004280 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.003934 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.010031 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004339 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.005484 | | 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.003665 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.003333 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004339 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.005484 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.003628 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005670 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.003759 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005670 | | 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.003665 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.003333 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.003759 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.007493 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.004280 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.003934 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003334 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004663 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.003974 | | 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.003592 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003884 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004572 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.009149 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.004226 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005406 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005147 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.003607 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005047 | | 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.003592 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.003968 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.009149 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.004226 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005406 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.003607 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.005047 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.003479 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.006325 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.006325 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.007928 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.007928 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003334 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004663 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.003974 | | 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.003592 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.003968 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.009149 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.004226 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005406 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.003607 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.005047 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.003479 | | 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.003592 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003884 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004572 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.009149 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.004226 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005406 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005147 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.003607 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005047 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.006325 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.006325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.003331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1932 % / 0.5787 % ||T1||/||T2|| : 11.3380 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 | | -0.699466 | | 3 3 | 1 1 | 110 | | 0.699466 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017572 ******************************************************************************* -------------------------- 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 0.3631357348 9.8814259993 2 0.4389708750 11.9450051358 3 0.4882825237 13.2868433544 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.898575870441618 @@ 2 2 -459.822740730248427 @@ 2 3 -459.773429081554923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8679 % Double Excitation Contribution : 3.1321 % ||T1||/||T2|| : 5.5613 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 | | 0.952642 | | 1 2 | 4 1 | 50 | | 0.205275 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.070419 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3420 % Double Excitation Contribution : 2.6580 % ||T1||/||T2|| : 6.0517 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 | | 0.623033 | | 1 2 | 3 1 | 49 | | 0.700515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.038182 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.035745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9427 % Double Excitation Contribution : 3.0573 % ||T1||/||T2|| : 5.6310 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 | | 0.736391 | | 1 2 | 3 1 | 49 | | -0.636856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045538 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.049290 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.042425 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.055021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034970 ******************************************************************************* -------------------------- 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 0.3491176901 9.4999755993 2 0.4050447951 11.0218295422 3 0.4796355207 13.0515464356 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.912593915136654 @@ 2 2 -459.856666810097579 @@ 2 3 -459.782076084476159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0855 % Double Excitation Contribution (+/-): 0.2476 % / 0.6669 % ||T1||/||T2|| : 10.4093 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 | | 0.917803 | | 1 2 | 2 1 | 48 | | 0.218745 | | 1 2 | 4 1 | 50 | | 0.278345 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.029508 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021234 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3300 % Double Excitation Contribution (+/-): 0.1682 % / 0.5017 % ||T1||/||T2|| : 12.1763 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 | | -0.285703 | | 1 2 | 2 1 | 48 | | 0.512602 | | 1 2 | 3 1 | 49 | | 0.753402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004021 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.003936 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005349 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.003909 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006963 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.005236 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.003408 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.005824 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.003281 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004878 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007288 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.010017 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004016 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005287 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.007464 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.003809 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.006851 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.003944 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004632 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.012029 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007024 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.005561 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003918 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004127 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005985 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.012389 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.005636 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004610 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.004982 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004316 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.007702 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006036 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.011333 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.004534 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.004077 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.006687 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004881 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.003785 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.003915 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004422 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | -0.003944 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004376 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004792 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | -0.003889 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.004649 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.003896 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004118 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.003433 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004949 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004190 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006178 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.003814 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004682 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006015 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006888 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.003468 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.003799 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.003805 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003819 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006395 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005407 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009040 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.003279 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.003338 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.003968 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004143 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.003620 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005291 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.004295 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.010618 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.005758 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.005230 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.008156 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.011349 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005422 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006468 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.004765 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.005382 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.007212 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.003753 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005968 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.008808 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009211 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005196 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005679 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004110 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004353 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004375 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007105 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003918 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.003874 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004086 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004240 | | 1 1 2 1 | 5 27 1 2 | 51 70 | (-) 6951 | -0.003319 | | 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | 0.003540 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005935 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004116 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005653 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.011821 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.004531 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005048 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004617 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004881 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.003295 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.003785 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004831 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.003564 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.004982 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004316 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.007702 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006036 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.011333 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004116 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005653 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.004077 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.006687 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004202 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004513 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.003681 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003326 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004715 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.003414 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004201 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003918 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004217 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004534 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.003944 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.003466 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.003780 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.003758 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003464 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0903 % Double Excitation Contribution (+/-): 0.2399 % / 0.6698 % ||T1||/||T2|| : 10.4368 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 | | 0.800827 | | 1 2 | 3 1 | 49 | | -0.565133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021254 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023866 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019076 ******************************************************************************* -------------------------- 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 0.3631357348 9.8814259993 2 0.4389708750 11.9450051358 3 0.4882825237 13.2868433544 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.898575870441618 @@ 3 2 -459.822740730248427 @@ 3 3 -459.773429081554923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8679 % Double Excitation Contribution : 3.1321 % ||T1||/||T2|| : 5.5613 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 | | 0.952642 | | 1 3 | 4 1 | 61 | | 0.205275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055122 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.070419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3420 % Double Excitation Contribution : 2.6580 % ||T1||/||T2|| : 6.0517 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 | | 0.623033 | | 1 3 | 3 1 | 60 | | 0.700515 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.035745 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.038182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9427 % Double Excitation Contribution : 3.0573 % ||T1||/||T2|| : 5.6310 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 | | 0.736391 | | 1 3 | 3 1 | 60 | | -0.636856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.042425 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045538 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.055021 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.049290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034970 ******************************************************************************* -------------------------- 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 0.3491176901 9.4999755993 2 0.4050447951 11.0218295422 3 0.4796355207 13.0515464356 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.912593915136654 @@ 3 2 -459.856666810097522 @@ 3 3 -459.782076084476159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0855 % Double Excitation Contribution (+/-): 0.2476 % / 0.6669 % ||T1||/||T2|| : 10.4093 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 | | 0.917803 | | 1 3 | 2 1 | 59 | | 0.218745 | | 1 3 | 4 1 | 61 | | 0.278345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025500 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.029508 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3300 % Double Excitation Contribution (+/-): 0.1682 % / 0.5017 % ||T1||/||T2|| : 12.1763 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 | | -0.285703 | | 1 3 | 2 1 | 59 | | 0.512602 | | 1 3 | 3 1 | 60 | | 0.753402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004021 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.003936 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005349 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004077 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006687 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004116 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005653 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.004295 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.011349 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006468 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.005382 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.010618 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.005758 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.005230 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.007212 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.003753 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005968 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.010017 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005287 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.008808 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009211 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005196 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005679 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004110 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004617 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.005561 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003918 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004127 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004086 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004240 | | 3 1 1 1 | 3 42 2 2 | 26 85 | (-) 8426 | -0.003319 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006888 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.005824 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.004982 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004316 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.007702 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006036 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.011333 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.004534 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.003799 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.003805 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003819 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006395 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005407 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009040 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.003279 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.003338 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.003968 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004143 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.003620 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005291 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.004982 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004316 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.007702 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006036 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.011333 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.003295 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004831 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.003564 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.003909 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006963 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.005236 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.003408 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.003281 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004878 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.011821 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.004531 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005048 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.007464 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.003809 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.006851 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.003944 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004632 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.012389 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007105 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003918 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.012029 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007024 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.005636 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004610 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.004077 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.006687 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.003874 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.003915 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004422 | | 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | -0.003889 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.003896 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | -0.003944 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004376 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004118 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.003433 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004949 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004190 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006178 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.003814 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004682 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005935 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004116 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005653 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.003468 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.004534 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.003785 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003918 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.003944 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004881 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.003681 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.004765 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004016 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004375 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003918 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.003466 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004202 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005422 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.003780 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.004649 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006015 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004201 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.003758 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003464 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004217 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.008156 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007288 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005985 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004881 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004513 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004792 | | 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | -0.003540 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004353 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003326 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.003785 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004715 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.003414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0903 % Double Excitation Contribution (+/-): 0.2399 % / 0.6698 % ||T1||/||T2|| : 10.4368 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 | | 0.800827 | | 1 3 | 3 1 | 60 | | -0.565133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023866 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028215 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019076 ******************************************************************************* -------------------------- 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 0.5211977365 14.1825118578 2 0.5248513252 14.2819310629 3 0.5653399794 15.3836833876 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.740513868699054 @@ 4 2 -459.736860280026065 @@ 4 3 -459.696371625856955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1120 % Double Excitation Contribution : 2.8880 % ||T1||/||T2|| : 5.7988 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 | | 0.693730 | | 3 2 | 1 1 | 23 | | 0.693738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044910 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050679 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044910 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2587 % Double Excitation Contribution : 2.7413 % ||T1||/||T2|| : 5.9564 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 | | 0.694050 | | 3 2 | 1 1 | 23 | | -0.694047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042358 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042358 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042359 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5826 % Double Excitation Contribution : 2.4174 % ||T1||/||T2|| : 6.3535 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 | | 0.693466 | | 3 2 | 2 1 | 24 | | -0.693502 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007472 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007472 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010134 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009392 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010133 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009391 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008227 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009409 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.011456 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.026379 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.006618 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012320 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008469 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.007267 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.014255 | | 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006425 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015998 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.026378 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012320 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.014256 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015997 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.026378 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.014253 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012319 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015998 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008226 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008469 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009408 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.007268 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.011455 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.026377 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.014253 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.006618 | | 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006425 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012319 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015998 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.006674 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.013274 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.006674 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.006674 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.013273 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007710 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.013273 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007710 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007710 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007711 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.006674 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.013272 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.013803 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007814 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.006997 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.006443 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008398 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.014908 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.007335 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009906 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.006841 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011161 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012381 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016592 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008489 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010623 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.007966 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012790 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008356 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.007363 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.013802 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007815 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.008526 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.009046 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.008330 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008528 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008118 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008037 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009046 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.006829 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012790 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007221 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.008528 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.009046 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.007101 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.013171 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.013803 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.007784 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007815 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.023739 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.007335 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010902 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011548 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012790 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011018 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.009283 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.007070 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012790 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011543 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.008328 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.007100 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008117 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008037 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009046 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.006829 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011543 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.013171 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.013802 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.007784 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007814 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.014909 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.007333 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009905 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012790 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016589 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010622 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.007965 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012790 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007221 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.006997 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.006441 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.008527 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.023740 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.007334 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010901 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011547 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012790 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008398 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.006840 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011160 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012381 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011016 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008489 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.009283 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.007069 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012790 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008356 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.007362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197568 Printed all double excitations greater than 0.006219 ******************************************************************************* -------------------------- 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 0.5089432590 13.8490505609 2 0.5260035478 14.3132846346 3 0.5387990712 14.6614685379 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.752768346245489 @@ 4 2 -459.735708057432419 @@ 4 3 -459.722912534033924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1932 % / 0.5787 % ||T1||/||T2|| : 11.3382 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 | | 0.699466 | | 3 2 | 1 1 | 23 | | 0.699467 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019651 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1149 % Double Excitation Contribution (+/-): 0.2006 % / 0.6845 % ||T1||/||T2|| : 10.5821 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 | | -0.700729 | | 3 2 | 1 1 | 23 | | 0.700730 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024340 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4201 % Double Excitation Contribution (+/-): 0.1332 % / 0.4467 % ||T1||/||T2|| : 13.0933 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 | | 0.695400 | | 3 2 | 2 1 | 24 | | 0.695364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003641 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003640 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004984 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004589 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004985 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004590 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003460 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004166 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007260 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004370 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004678 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004472 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003071 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004950 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012300 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005977 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.003734 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.006144 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007259 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004950 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012300 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.003733 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.006144 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005978 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007259 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003460 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004166 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007260 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004677 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004472 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004371 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003071 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003466 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005074 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004903 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.003382 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003566 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.003169 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.003381 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006557 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003815 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006764 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006557 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004785 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003278 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003817 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003646 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003645 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004904 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003466 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005075 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.003372 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006621 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.003090 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007166 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004268 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004069 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004812 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.003261 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004243 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005305 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003828 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005927 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006488 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003600 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004175 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003219 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005263 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003976 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003219 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004120 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.003639 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006145 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003449 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.004022 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004754 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004195 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.003989 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004012 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.003920 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003288 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004473 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003344 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006335 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003273 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.003481 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006411 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.005971 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006823 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003788 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003886 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.011740 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003051 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003900 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005333 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004389 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005028 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003748 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004412 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.004021 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.003480 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.003988 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004012 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.003920 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003289 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004474 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003345 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004412 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006411 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.005971 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.006823 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003789 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003887 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006148 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007170 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004812 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006335 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004267 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006487 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004069 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003449 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005262 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003977 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003274 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.003373 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006622 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.003090 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004753 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.004195 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.011747 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003051 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003899 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005333 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004389 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.003261 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004242 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005305 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003828 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005927 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005027 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003600 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004175 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003220 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003748 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003219 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004121 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.003639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.003046 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 : -460.2617116052171582 Iter. 1: Coupled cluster CCSD energy : -460.2751887743251586 Iter. 2: Coupled cluster CCSD energy : -460.2793207486670326 Iter. 3: Coupled cluster CCSD energy : -460.2793396473305734 Iter. 4: Coupled cluster CCSD energy : -460.2793254688340312 Iter. 5: Coupled cluster CCSD energy : -460.2793254749182665 CCSD energy converged to within 0.10D-07 is -460.279325474918 Final 2-norm of the CC vector function: 1.67278727D-04 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0382895696 Total RSTAR energy: -460.2617116052 Total CCSD energy: -460.2793254749 +--------------------------------------------+ ! 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 0.5179593270 14.0943902531 2 0.5319639286 14.4754748457 3 0.5644378875 15.3591362184 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.761366147882882 @@ 1 2 -459.747361546365994 @@ 1 3 -459.714887587456928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6801 % Double Excitation Contribution : 3.3199 % ||T1||/||T2|| : 5.3964 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 | | 0.691936 | | 3 3 | 1 1 | 110 | | -0.691936 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054446 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1526 % Double Excitation Contribution : 4.8474 % ||T1||/||T2|| : 4.4306 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 | | 0.913682 | | 1 1 | 4 2 | 47 | | 0.197344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.049502 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051893 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4943 % Double Excitation Contribution : 3.5057 % ||T1||/||T2|| : 5.2464 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 | | -0.690144 | | 3 3 | 2 1 | 111 | | 0.690144 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.010821 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.009284 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.017323 | | 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009520 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.007707 | | 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | 0.008917 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008712 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.011478 | | 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.008945 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014021 | | 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | 0.008088 | | 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.011002 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.008548 | | 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | 0.008358 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.010821 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.009284 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.017323 | | 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009520 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.007707 | | 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | -0.008917 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008712 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.011478 | | 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.008945 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014021 | | 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | -0.008088 | | 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.011002 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.008548 | | 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | -0.008358 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.027550 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015841 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.008233 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.029344 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.015592 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.008324 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022990 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012633 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019693 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019693 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009652 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009652 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.027550 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015841 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.008233 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.029344 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.015592 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.008324 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022990 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012633 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008102 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.028640 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013011 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.008761 | | 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.013786 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009323 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.007986 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.010431 | | 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.011140 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.016103 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.016736 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.008330 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.011227 | | 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.011052 | | 1 2 2 1 | 3 2 1 2 | 49 25 | 9979 | 0.008242 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.010752 | | 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008678 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.030854 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016006 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.017389 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019485 | | 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.009272 | | 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008836 | | 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.010610 | | 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.015342 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022565 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022522 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008102 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.028640 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013011 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.008761 | | 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.013786 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009323 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.030854 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016006 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.017389 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019485 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.007986 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.010431 | | 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.011140 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.016103 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.016736 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.008330 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.011227 | | 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.011052 | | 1 3 3 1 | 3 2 1 2 | 60 25 | 15623 | -0.008242 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.010752 | | 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008678 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022522 | | 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.009272 | | 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008836 | | 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.010610 | | 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.015342 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022565 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.019775 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.011900 | | 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.013653 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012852 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.019775 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.011900 | | 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.013653 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012852 | | 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008675 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017525 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008829 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008829 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012326 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012326 | | 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008675 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.007489 -------------------------- 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 0.4857059673 13.2167316906 2 0.4953074928 13.4780024882 3 0.5068052342 13.7908719473 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.793619507570384 @@ 1 2 -459.784017982134912 @@ 1 3 -459.772520240724361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2367 % Double Excitation Contribution (+/-): 0.2665 % / 0.4968 % ||T1||/||T2|| : 11.4024 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 | | 0.301991 | | 2 2 | 1 1 | 87 | | 0.630360 | | 3 3 | 1 1 | 110 | | 0.630360 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.030336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0469 % Double Excitation Contribution (+/-): 0.2496 % / 0.7035 % ||T1||/||T2|| : 10.1942 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 | | 0.431445 | | 1 1 | 3 2 | 46 | | 0.292717 | | 1 1 | 4 2 | 47 | | 0.239567 | | 2 2 | 1 1 | 87 | | -0.274134 | | 2 2 | 2 1 | 88 | | -0.478193 | | 3 3 | 1 1 | 110 | | -0.274134 | | 3 3 | 2 1 | 111 | | -0.478193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.005131 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.005364 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.009884 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.006699 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.006567 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.004686 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.003912 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004747 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004207 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.005679 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.004650 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004745 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.007189 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.005759 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.004703 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005263 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.004828 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004199 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.012434 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004385 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007087 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004873 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007898 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004869 | | 2 1 2 1 | 1 4 1 1 | 87 4 | (-) 3745 | -0.003914 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010674 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004279 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.010892 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009014 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.006359 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005386 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005205 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.006291 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.006593 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006003 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005996 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005102 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004409 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004119 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006026 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.006498 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004302 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003992 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004199 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.012434 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004385 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007087 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004873 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007898 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004869 | | 3 1 3 1 | 1 4 1 1 | 110 4 | (-) 5999 | -0.003914 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010674 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004279 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.010892 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009014 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.006359 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005386 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005205 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.006291 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.006593 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006003 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005996 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005102 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004409 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004119 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006026 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.006498 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004302 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003992 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.009662 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005000 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004554 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.012995 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004876 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.005993 | | 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004018 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004876 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.005993 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004731 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005423 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005423 | | 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004018 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.009662 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005000 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004554 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004950 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004678 | | 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.004735 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004002 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005287 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005364 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004049 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.010623 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005247 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.003913 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.003908 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.006765 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007475 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004896 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004620 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006083 | | 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.004735 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.010623 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005247 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.006765 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004620 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006083 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.009130 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004570 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.009130 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004570 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008155 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008155 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004950 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004678 | | 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.004735 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.010623 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005247 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.006765 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004620 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006083 | | 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.004735 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004002 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005287 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005364 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004049 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.010623 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005247 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.003913 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.003908 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.006765 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007475 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004896 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004620 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006083 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.009130 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004570 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.009130 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.003905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0223 % Double Excitation Contribution (+/-): 0.1803 % / 0.7975 % ||T1||/||T2|| : 10.0636 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 | | -0.698568 | | 3 3 | 1 1 | 110 | | 0.698568 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019776 ******************************************************************************* -------------------------- 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 0.3621649684 9.8550101027 2 0.4352433069 11.8435728483 3 0.4855676764 13.2129686022 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.917160506510982 @@ 2 2 -459.844082168040813 @@ 2 3 -459.793757798528645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1273 % Double Excitation Contribution : 3.8727 % ||T1||/||T2|| : 4.9822 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 | | 0.945545 | | 1 2 | 4 1 | 50 | | 0.212265 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.073878 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.053810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2370 % Double Excitation Contribution : 3.7630 % ||T1||/||T2|| : 5.0571 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 | | 0.603464 | | 1 2 | 3 1 | 49 | | 0.706191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.047850 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.039060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9665 % Double Excitation Contribution : 4.0335 % ||T1||/||T2|| : 4.8777 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 | | 0.742960 | | 1 2 | 3 1 | 49 | | -0.620117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.047117 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.054815 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.045527 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040167 ******************************************************************************* -------------------------- 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 0.3479553908 9.4683478271 2 0.4024176377 10.9503409520 3 0.4774837827 12.9929946642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.931370084113325 @@ 2 2 -459.876907837230021 @@ 2 3 -459.801841692250036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9201 % Double Excitation Contribution (+/-): 0.2279 % / 0.8520 % ||T1||/||T2|| : 9.5710 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 | | 0.911370 | | 1 2 | 2 1 | 48 | | 0.227744 | | 1 2 | 4 1 | 50 | | 0.285687 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.031680 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1144 % Double Excitation Contribution (+/-): 0.1685 % / 0.7171 % ||T1||/||T2|| : 10.5792 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 | | -0.295277 | | 1 2 | 2 1 | 48 | | 0.502080 | | 1 2 | 3 1 | 49 | | 0.756284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004292 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005111 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007428 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004042 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006930 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.005371 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006852 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006020 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006594 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.010220 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005516 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.003775 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.009251 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009334 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005831 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005825 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004224 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.015374 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008825 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006678 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005625 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005420 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005602 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.014469 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.005571 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004960 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003888 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005422 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004252 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009014 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006028 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013659 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006303 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005048 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008617 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005970 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004195 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004455 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004580 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004498 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.004858 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.003975 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004214 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004819 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004431 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006048 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004089 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005582 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006230 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007193 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004074 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004981 | | 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.003780 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.003848 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007308 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005084 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010509 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004132 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004667 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004573 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004860 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004512 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006649 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005406 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.011349 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.005652 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006041 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.008056 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.012242 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005299 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006754 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.004750 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006103 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.007925 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004045 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.006726 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.008479 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.008377 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006284 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004780 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.007761 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004361 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004472 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003864 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.003925 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008021 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005625 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004141 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005060 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004960 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006357 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005434 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007617 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013457 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005235 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005813 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.003775 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.003906 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004520 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005941 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005970 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.003814 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004223 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005511 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.003909 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005422 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004252 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009014 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006028 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013659 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005434 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007617 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005048 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008617 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004780 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004732 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005135 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004852 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005393 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.003915 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004224 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004840 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.003775 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005625 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004963 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006303 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005831 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.003923 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004815 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004023 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004127 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.003775 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.003764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8829 % Double Excitation Contribution (+/-): 0.2263 % / 0.8908 % ||T1||/||T2|| : 9.4084 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 | | 0.803675 | | 1 2 | 3 1 | 49 | | -0.557648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021222 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025203 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021139 ******************************************************************************* -------------------------- 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 0.3621649684 9.8550101027 2 0.4352433069 11.8435728483 3 0.4855676764 13.2129686022 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.917160506510925 @@ 3 2 -459.844082168040700 @@ 3 3 -459.793757798528588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1273 % Double Excitation Contribution : 3.8727 % ||T1||/||T2|| : 4.9822 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 | | 0.945545 | | 1 3 | 4 1 | 61 | | 0.212265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.053810 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.073878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2370 % Double Excitation Contribution : 3.7630 % ||T1||/||T2|| : 5.0571 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 | | 0.603464 | | 1 3 | 3 1 | 60 | | 0.706191 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.039060 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.047850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9665 % Double Excitation Contribution : 4.0335 % ||T1||/||T2|| : 4.8777 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 | | 0.742960 | | 1 3 | 3 1 | 60 | | -0.620117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.045527 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.047117 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060670 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.054815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040167 ******************************************************************************* -------------------------- 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 0.3479553908 9.4683478271 2 0.4024176377 10.9503409520 3 0.4774837827 12.9929946642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.931370084113212 @@ 3 2 -459.876907837229965 @@ 3 3 -459.801841692249923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9201 % Double Excitation Contribution (+/-): 0.2279 % / 0.8520 % ||T1||/||T2|| : 9.5710 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 | | 0.911370 | | 1 3 | 2 1 | 59 | | 0.227744 | | 1 3 | 4 1 | 61 | | 0.285687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025503 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1144 % Double Excitation Contribution (+/-): 0.1685 % / 0.7171 % ||T1||/||T2|| : 10.5792 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 | | -0.295277 | | 1 3 | 2 1 | 59 | | 0.502080 | | 1 3 | 3 1 | 60 | | 0.756284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004292 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005111 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007428 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004042 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005048 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008617 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005434 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007617 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005406 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.012242 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006754 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006103 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.011349 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.005652 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006041 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.007925 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004045 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.006726 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.010220 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005516 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.008479 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.008377 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006284 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004780 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.007761 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004361 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004520 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005941 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006678 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005625 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005420 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005060 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004960 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007193 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006852 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.003775 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005422 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004252 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009014 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006028 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013659 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006303 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004981 | | 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.003780 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.003848 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007308 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005084 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010509 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004132 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004667 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004573 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004860 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004512 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006649 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005422 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004252 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009014 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006028 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013659 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.003814 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004223 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005511 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.003909 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006930 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.005371 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006020 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013457 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005235 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005813 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.003775 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.003906 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.009251 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009334 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005831 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005825 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004224 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.014469 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003864 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008021 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005625 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.015374 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008825 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.005571 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004960 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003888 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005048 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008617 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004141 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004195 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004455 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.003975 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004580 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004214 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004819 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004431 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006048 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004089 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005582 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006357 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005434 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007617 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004074 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006303 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004224 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.003775 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005625 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005831 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004780 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005970 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004852 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.004750 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.003925 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.003775 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005625 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.003923 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004732 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005299 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004815 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.004858 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006230 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004840 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004023 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004127 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004963 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.008056 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006594 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005602 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005970 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005135 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004498 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004472 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005393 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.003915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.003764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8829 % Double Excitation Contribution (+/-): 0.2263 % / 0.8908 % ||T1||/||T2|| : 9.4084 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 | | 0.803675 | | 1 3 | 3 1 | 60 | | -0.557648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025203 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031100 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021139 ******************************************************************************* -------------------------- 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 0.5179599983 14.0944085180 2 0.5216244299 14.1941227755 3 0.5593213607 15.2199084439 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.761365476659989 @@ 4 2 -459.757701045011004 @@ 4 3 -459.720004114179346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0285 % Double Excitation Contribution : 3.9715 % ||T1||/||T2|| : 4.9173 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 | | 0.689601 | | 3 2 | 1 1 | 23 | | 0.689601 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049381 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.059138 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049381 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.059138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2342 % Double Excitation Contribution : 3.7658 % ||T1||/||T2|| : 5.0552 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 | | 0.690140 | | 3 2 | 1 1 | 23 | | -0.690140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046636 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046636 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046636 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2959 % Double Excitation Contribution : 3.7041 % ||T1||/||T2|| : 5.0988 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 | | 0.688574 | | 3 2 | 2 1 | 24 | | -0.688578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007831 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007831 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009703 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011130 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009703 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011130 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010360 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011300 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.015783 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.031981 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008423 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016366 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011113 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.008815 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.019025 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008662 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019654 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.031981 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016366 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019025 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019654 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.031981 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019025 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016366 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019654 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010360 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011113 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011300 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.008815 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.015782 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.031981 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.019025 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008423 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008662 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016366 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019654 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010343 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015335 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010343 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010343 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015335 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007779 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015335 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007778 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007778 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007779 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010343 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015335 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.020191 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012033 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.009212 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012383 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015957 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010052 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011715 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014055 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018120 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008284 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010759 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008316 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018172 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009085 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008245 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.020191 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012033 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.014044 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012208 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.010695 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.014044 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010944 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.007927 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012208 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008256 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018172 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.014044 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012208 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009424 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009719 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.017516 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.020191 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009503 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012033 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032124 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014979 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014171 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018172 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009612 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018172 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013183 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.010694 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009719 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010944 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.007927 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012208 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008256 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013183 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017516 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.020191 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009502 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012033 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015956 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010052 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018172 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018119 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010759 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008315 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018172 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009424 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.009212 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.014044 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032124 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014979 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014171 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018172 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012383 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011715 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014055 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009612 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008284 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018172 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009085 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.007698 ******************************************************************************* -------------------------- 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 0.5068051002 13.7908683004 2 0.5221900762 14.2095147938 3 0.5348757423 14.5547093270 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.772520374743294 @@ 4 2 -459.757135398730838 @@ 4 3 -459.744449732664748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0223 % Double Excitation Contribution (+/-): 0.1803 % / 0.7974 % ||T1||/||T2|| : 10.0637 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 | | 0.698562 | | 3 2 | 1 1 | 23 | | 0.698562 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022247 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.1918 % / 0.9727 % ||T1||/||T2|| : 9.2127 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 | | -0.699443 | | 3 2 | 1 1 | 23 | | 0.699443 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028516 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1765 % Double Excitation Contribution (+/-): 0.1361 % / 0.6874 % ||T1||/||T2|| : 10.9740 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 | | 0.694615 | | 3 2 | 2 1 | 24 | | 0.694615 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003867 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003867 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005354 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005694 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005354 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005694 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004456 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004854 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004105 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008063 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005499 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005142 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005074 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004794 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016116 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008313 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004004 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008946 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009398 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004794 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016116 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004004 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008946 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008313 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009398 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004456 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004854 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004105 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008063 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005142 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005074 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005499 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005609 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005116 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.003754 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005399 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004687 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.003755 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005399 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007914 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004198 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006549 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007914 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005173 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004198 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003705 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003705 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005116 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005609 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004562 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006682 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004211 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008221 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004494 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005128 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.003873 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003951 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005860 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003864 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007097 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006601 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003858 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004366 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005525 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004329 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004802 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004334 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005213 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005436 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004933 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007263 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005490 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003704 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004056 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006234 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004146 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009287 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004931 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008891 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006267 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010473 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004833 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006056 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.015753 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005167 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006578 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006016 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004819 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003861 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004691 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005436 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004931 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005490 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003704 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004056 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006234 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004146 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004691 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008891 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006267 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010473 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004833 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006056 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005213 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008221 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005128 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009287 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004494 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006601 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005525 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004329 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004562 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006682 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004933 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007263 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.015753 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005167 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006578 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006016 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004211 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.003873 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003951 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005860 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003864 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007097 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004819 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003858 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004366 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003861 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004802 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.003630 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 : -460.2793254749182665 Iter. 1: Coupled cluster CC3 energy : -460.2880391287680482 Iter. 2: Coupled cluster CC3 energy : -460.2884969278594554 Iter. 3: Coupled cluster CC3 energy : -460.2886026256156242 Iter. 4: Coupled cluster CC3 energy : -460.2886048113867901 Iter. 5: Coupled cluster CC3 energy : -460.2886029786035920 Iter. 6: Coupled cluster CC3 energy : -460.2886031403970719 Iter. 7: Coupled cluster CC3 energy : -460.2886032143239845 Iter. 8: Coupled cluster CC3 energy : -460.2886032162980428 CC3 energy converged to within 0.10D-07 is -460.288603216298 Final 2-norm of the CC vector function: 5.79454069D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0382895696 Total RSTAR energy: -460.2793254749 Total CC3 energy: -460.2886032163 +--------------------------------------------+ ! 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= 0.564438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5161383035 14.0448376811 2 0.5294542915 14.4071841484 3 0.5619873527 15.2924537768 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.772464912831538 @@ 1 2 -459.759148924768965 @@ 1 3 -459.726615863548261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1199 % Double Excitation Contribution : 3.8801 % ||T1||/||T2|| : 4.9772 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 | | 0.689920 | | 3 3 | 1 1 | 110 | | -0.689920 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060421 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9461 % Double Excitation Contribution : 6.0539 % ||T1||/||T2|| : 3.9393 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 | | 0.910140 | | 1 1 | 4 2 | 47 | | 0.194939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057020 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.063069 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.063069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6275 % Double Excitation Contribution : 5.3725 % ||T1||/||T2|| : 4.1968 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 | | -0.285870 | | 2 2 | 1 1 | 87 | | 0.642669 | | 3 3 | 1 1 | 110 | | 0.642669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057796 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087783 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046357 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= 0.561987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516139 14.044866 2 0.529455 14.407199 3 0.561987 15.292456 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 -459.726615766736302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1199 % Double Excitation Contribution : 3.8801 % ||T1||/||T2|| : 4.9772 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 | | 0.689920 | | 3 3 | 1 1 | 110 | | -0.689920 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060421 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9462 % Double Excitation Contribution : 6.0538 % ||T1||/||T2|| : 3.9393 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 | | 0.910139 | | 1 1 | 4 2 | 47 | | 0.194939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057020 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.063069 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.063069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6275 % Double Excitation Contribution : 5.3725 % ||T1||/||T2|| : 4.1968 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 | | -0.285871 | | 2 2 | 1 1 | 87 | | 0.642668 | | 3 3 | 1 1 | 110 | | 0.642668 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057796 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087782 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.194553 Printed all double excitations greater than 0.046357 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= 0.529455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516181 14.045987 2 0.529495 14.408286 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.759108443751529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1275 % Double Excitation Contribution : 3.8725 % ||T1||/||T2|| : 4.9823 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 | | 0.689948 | | 3 3 | 1 1 | 110 | | -0.689948 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060331 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9644 % Double Excitation Contribution : 6.0356 % ||T1||/||T2|| : 3.9457 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 | | 0.910246 | | 1 1 | 4 2 | 47 | | 0.194945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.056916 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.062863 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.062863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.193871 Printed all double excitations greater than 0.049135 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516196 14.046413 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.772407023576648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1312 % Double Excitation Contribution : 3.8688 % ||T1||/||T2|| : 4.9848 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 | | 0.689961 | | 3 3 | 1 1 | 110 | | -0.689961 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060284 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 -------------------------- 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= 0.506805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4851258410 13.2009456504 2 0.4944704875 13.4552264163 3 0.5054364201 13.7536246200 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.803477375271598 @@ 1 2 -459.794132728780767 @@ 1 3 -459.783166796236685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0989 % Double Excitation Contribution (+/-): 0.3298 % / 0.5712 % ||T1||/||T2|| : 10.4871 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 | | 0.308403 | | 2 2 | 1 1 | 87 | | 0.627845 | | 3 3 | 1 1 | 110 | | 0.627845 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8523 % Double Excitation Contribution (+/-): 0.3050 % / 0.8427 % ||T1||/||T2|| : 9.2808 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 | | 0.449865 | | 1 1 | 3 2 | 46 | | 0.294949 | | 1 1 | 4 2 | 47 | | 0.244581 | | 2 2 | 1 1 | 87 | | -0.272931 | | 2 2 | 2 1 | 88 | | -0.466614 | | 3 3 | 1 1 | 110 | | -0.272931 | | 3 3 | 2 1 | 111 | | -0.466614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.006125 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.006043 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.011270 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007615 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007527 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005082 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004294 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005405 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004691 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006318 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005193 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005314 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.008847 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.006939 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005309 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005719 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005382 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004897 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013986 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004529 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007691 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005352 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008631 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005063 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011538 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004448 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013625 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.011564 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007939 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006147 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006020 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.007357 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004347 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004323 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.007841 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006924 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006612 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005412 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004437 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004371 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006427 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007272 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004687 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004897 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013986 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004529 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007691 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005352 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008631 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005063 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011538 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004448 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013625 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.011564 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007939 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006147 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006020 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.007357 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004347 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004323 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.007841 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006924 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006612 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005412 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004437 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004371 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006427 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007272 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004687 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.010493 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005211 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004656 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.015196 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005577 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.006719 | | 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004286 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005577 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.006719 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005217 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005887 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005887 | | 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004286 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.010493 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005211 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004656 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005180 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004914 | | 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.005086 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004497 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005638 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005771 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004285 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011132 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005313 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004530 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004636 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004295 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.007621 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.008736 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.005534 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004853 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006088 | | 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.005086 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011132 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005313 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.007621 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004853 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006088 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.011371 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.005456 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.011371 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.005456 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008366 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008366 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005180 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004914 | | 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.005086 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011132 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005313 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.007621 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004853 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006088 | | 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.005086 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004497 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005638 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005771 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004285 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011132 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005313 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004530 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004636 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004295 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.007621 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.008736 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.005534 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004853 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006088 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.011371 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.005456 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.011371 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.005456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.004285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8311 % Double Excitation Contribution (+/-): 0.2163 % / 0.9526 % ||T1||/||T2|| : 9.1953 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 | | -0.697924 | | 3 3 | 1 1 | 110 | | 0.697924 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021623 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= 0.505436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485125 13.200935 2 0.494470 13.455216 3 0.505436 13.753613 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 -459.783167236787563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0989 % Double Excitation Contribution (+/-): 0.3298 % / 0.5712 % ||T1||/||T2|| : 10.4871 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 | | 0.308405 | | 2 2 | 1 1 | 87 | | 0.627844 | | 3 3 | 1 1 | 110 | | 0.627844 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8523 % Double Excitation Contribution (+/-): 0.3050 % / 0.8427 % ||T1||/||T2|| : 9.2808 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 | | 0.449862 | | 1 1 | 3 2 | 46 | | 0.294948 | | 1 1 | 4 2 | 47 | | 0.244579 | | 2 2 | 1 1 | 87 | | -0.272937 | | 2 2 | 2 1 | 88 | | -0.466613 | | 3 3 | 1 1 | 110 | | -0.272937 | | 3 3 | 2 1 | 111 | | -0.466613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.006125 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.006043 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.011270 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007615 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007527 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005082 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004294 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005405 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004691 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006318 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005193 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005314 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.008847 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.006939 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005309 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005719 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005382 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004897 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013986 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004529 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007691 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005352 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008631 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005063 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011538 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004448 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013625 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.011564 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007939 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006147 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006020 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.007357 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004347 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004323 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.007841 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006924 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006612 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005412 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004437 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004371 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006427 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007272 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004687 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004897 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013986 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004529 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007691 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005352 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008631 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005063 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011538 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004448 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013625 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.011564 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007939 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006147 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006020 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.007357 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004347 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004323 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.007841 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006924 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006612 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005412 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004437 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004371 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006427 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007272 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004687 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.010492 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005211 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004656 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.015196 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005577 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.006719 | | 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004286 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005577 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.006719 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005217 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005887 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005887 | | 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004286 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.010492 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005211 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004656 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005180 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004914 | | 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.005086 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004497 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005638 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005771 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011132 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005313 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004530 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004636 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004295 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.007621 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.008736 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.005534 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004853 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006088 | | 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.005086 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011132 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005313 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.007621 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004853 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006088 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.011371 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.005456 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.011371 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.005456 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008366 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008366 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005180 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004914 | | 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.005086 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011132 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005313 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.007621 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004853 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006088 | | 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.005086 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004497 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005638 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005771 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011132 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005313 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004530 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004636 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004295 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.007621 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.008736 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.005534 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004853 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006088 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.011371 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.005456 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.011371 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.005456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.004285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8311 % Double Excitation Contribution (+/-): 0.2163 % / 0.9526 % ||T1||/||T2|| : 9.1953 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 | | -0.697924 | | 3 3 | 1 1 | 110 | | 0.697924 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021623 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= 0.494470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485122 13.200848 2 0.494467 13.455132 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.794136183286582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0989 % Double Excitation Contribution (+/-): 0.3298 % / 0.5713 % ||T1||/||T2|| : 10.4870 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 | | 0.308421 | | 2 2 | 1 1 | 87 | | 0.627834 | | 3 3 | 1 1 | 110 | | 0.627834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8524 % Double Excitation Contribution (+/-): 0.3050 % / 0.8427 % ||T1||/||T2|| : 9.2809 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 | | 0.449839 | | 1 1 | 3 2 | 46 | | 0.294944 | | 1 1 | 4 2 | 47 | | 0.244570 | | 2 2 | 1 1 | 87 | | -0.272983 | | 2 2 | 2 1 | 88 | | -0.466604 | | 3 3 | 1 1 | 110 | | -0.272983 | | 3 3 | 2 1 | 111 | | -0.466604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.006125 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.006043 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.011270 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007614 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007527 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005081 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004294 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005404 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004691 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006318 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005192 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005314 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.008846 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.006938 | | 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005308 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005719 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005382 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004897 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013986 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004529 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007690 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005351 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008631 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005063 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011537 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004448 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013625 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.011563 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007938 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006146 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006020 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.007358 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004347 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004323 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.007842 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006925 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006612 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005412 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004437 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004371 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006427 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007271 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004687 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004897 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013986 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004529 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007690 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005351 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008631 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005063 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011537 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004448 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013625 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.011563 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007938 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006146 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006020 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.007358 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004347 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004323 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.007842 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006925 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006612 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005412 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004437 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004371 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006427 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007271 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004687 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.010492 | | 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005212 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004656 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.015199 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005576 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.006719 | | 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004287 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005576 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.006719 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005217 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005887 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005887 | | 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004287 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.010492 | | 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005212 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004656 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005180 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004914 | | 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.005087 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004497 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005638 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005771 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011132 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005313 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004530 | | 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004636 | | 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004295 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.007621 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.008736 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.005534 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004853 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006088 | | 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.005087 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011132 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005313 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.007621 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004853 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006088 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.011371 | | 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.005456 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.011371 | | 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.005456 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008366 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008366 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005180 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004914 | | 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.005087 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011132 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005313 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.007621 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004853 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006088 | | 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.005087 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004497 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005638 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005771 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011132 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005313 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004530 | | 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004636 | | 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004295 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.007621 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.008736 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.005534 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004853 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006088 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.011371 | | 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.005456 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.011371 | | 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.005456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.004285 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485120 13.200775 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.803483633678866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0989 % Double Excitation Contribution (+/-): 0.3298 % / 0.5713 % ||T1||/||T2|| : 10.4870 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 | | 0.308421 | | 2 2 | 1 1 | 87 | | 0.627834 | | 3 3 | 1 1 | 110 | | 0.627834 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018985 ******************************************************************************* -------------------------- 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= 0.485568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3600516674 9.7975042578 2 0.4337428080 11.8027421979 3 0.4833590317 13.1528683226 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.928551548871155 @@ 2 2 -459.854860408257991 @@ 2 3 -459.805244184610899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3239 % Double Excitation Contribution : 4.6761 % ||T1||/||T2|| : 4.5150 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 | | 0.941444 | | 1 2 | 4 1 | 50 | | 0.211873 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.084430 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6972 % Double Excitation Contribution : 4.3028 % ||T1||/||T2|| : 4.7160 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 | | 0.603354 | | 1 2 | 3 1 | 49 | | 0.704073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053267 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.044127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1905 % Double Excitation Contribution : 4.8095 % ||T1||/||T2|| : 4.4489 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 | | 0.740007 | | 1 2 | 3 1 | 49 | | -0.617401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.055651 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.061208 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.051796 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.067871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043861 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= 0.483359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360052 9.797525 2 0.433745 11.802794 3 0.483360 13.152901 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 -459.805242983522191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3239 % Double Excitation Contribution : 4.6761 % ||T1||/||T2|| : 4.5150 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 | | 0.941445 | | 1 2 | 4 1 | 50 | | 0.211871 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.084431 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6972 % Double Excitation Contribution : 4.3028 % ||T1||/||T2|| : 4.7160 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 | | 0.603358 | | 1 2 | 3 1 | 49 | | 0.704070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053266 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.044127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1905 % Double Excitation Contribution : 4.8095 % ||T1||/||T2|| : 4.4489 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 | | 0.740002 | | 1 2 | 3 1 | 49 | | -0.617407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.055651 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.061209 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.051796 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.067870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043861 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= 0.433745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360106 9.798986 2 0.433804 11.804420 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.854798738605723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3425 % Double Excitation Contribution : 4.6575 % ||T1||/||T2|| : 4.5245 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 | | 0.941560 | | 1 2 | 4 1 | 50 | | 0.211830 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.084148 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7077 % Double Excitation Contribution : 4.2923 % ||T1||/||T2|| : 4.7220 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 | | 0.603419 | | 1 2 | 3 1 | 49 | | 0.704105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053146 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.044011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360182 9.801061 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.928420824941043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3675 % Double Excitation Contribution : 4.6325 % ||T1||/||T2|| : 4.5372 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 | | 0.941704 | | 1 2 | 4 1 | 50 | | 0.211802 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.083771 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 ******************************************************************************* -------------------------- 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= 0.477484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465036007 9.4288426085 2 0.4017054820 10.9309622093 3 0.4757934630 12.9469987270 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.942099615609834 @@ 2 2 -459.886897734322815 @@ 2 3 -459.812809753270813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2899 % / 1.0274 % ||T1||/||T2|| : 8.6551 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 | | 0.912114 | | 1 2 | 2 1 | 48 | | 0.224852 | | 1 2 | 4 1 | 50 | | 0.283831 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036493 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024536 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.2016 % / 0.8260 % ||T1||/||T2|| : 9.8144 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 | | -0.288712 | | 1 2 | 2 1 | 48 | | 0.506027 | | 1 2 | 3 1 | 49 | | 0.755343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.004596 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008249 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.006246 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007479 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006545 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008061 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012168 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005969 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.010089 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009970 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006266 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006052 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004400 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017124 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009449 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006986 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005785 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005556 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006663 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016697 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.006345 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005545 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004146 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005695 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004533 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009681 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006416 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014531 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006691 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005584 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009369 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006726 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004437 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004669 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004909 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004939 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005344 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004316 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004531 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005230 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004774 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006551 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004468 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005940 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006737 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007729 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004257 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005475 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004090 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007811 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005413 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011199 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004499 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.005150 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004992 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005052 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004655 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006813 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005691 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.012888 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006369 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006264 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009779 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014511 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006269 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008001 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005107 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006529 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.009009 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004545 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007249 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.010003 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009797 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.007066 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005294 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008312 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004664 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004970 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004172 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004219 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008551 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005785 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004360 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005516 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005360 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006705 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005614 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007826 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.015293 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005774 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006158 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004066 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004600 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006098 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006726 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004314 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004686 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005915 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.004083 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005695 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004533 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009681 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006416 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014531 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005614 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007826 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005584 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009369 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005294 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005241 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005721 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.005360 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005785 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.004086 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004400 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.005238 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005785 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005138 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006691 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006266 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.004347 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005312 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004229 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004358 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.004055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6406 % Double Excitation Contribution (+/-): 0.2866 % / 1.0729 % ||T1||/||T2|| : 8.5182 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 | | 0.802308 | | 1 2 | 3 1 | 49 | | -0.557697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025640 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029640 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023319 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= 0.475793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346502 9.428805 2 0.401705 10.930958 3 0.475792 12.946969 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 -459.812810855514613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2899 % / 1.0274 % ||T1||/||T2|| : 8.6551 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 | | 0.912118 | | 1 2 | 2 1 | 48 | | 0.224844 | | 1 2 | 4 1 | 50 | | 0.283828 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036493 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024536 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.2016 % / 0.8260 % ||T1||/||T2|| : 9.8144 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 | | -0.288698 | | 1 2 | 2 1 | 48 | | 0.506032 | | 1 2 | 3 1 | 49 | | 0.755344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.004596 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008248 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.006245 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007479 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006545 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008061 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012169 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005969 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.010089 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009971 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006266 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006052 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004400 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017124 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009449 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006986 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005785 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005556 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006663 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016697 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.006345 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005545 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004146 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005694 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004533 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009681 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006416 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014531 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006691 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005584 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009369 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006726 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004437 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004669 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004909 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004939 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005344 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004316 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004531 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005230 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004774 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006551 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004468 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005940 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006737 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007729 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004257 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005475 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004089 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007811 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005414 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011199 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004499 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.005150 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004992 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005052 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004655 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006813 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005691 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.012887 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006369 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006264 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009778 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014511 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006269 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008001 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005107 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006529 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.009009 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004544 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007250 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.010003 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009797 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.007066 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005294 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008312 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004664 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004970 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004172 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004219 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008551 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005785 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004360 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005516 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005360 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006705 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005614 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007826 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.015293 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005774 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006158 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004066 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004600 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006098 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006726 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004314 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004686 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005915 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.004083 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005694 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004533 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009681 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006416 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014531 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005614 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007826 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005584 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009369 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005294 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005241 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005721 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.005360 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005785 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.004086 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004400 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.005238 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005785 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005138 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006691 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006266 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.004347 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005312 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004230 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004358 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.004055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6406 % Double Excitation Contribution (+/-): 0.2866 % / 1.0729 % ||T1||/||T2|| : 8.5182 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 | | 0.802305 | | 1 2 | 3 1 | 49 | | -0.557700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025640 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029640 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023319 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= 0.401705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346568 9.430596 2 0.401771 10.932757 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.886831770903598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution (+/-): 0.2878 % / 1.0217 % ||T1||/||T2|| : 8.6810 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 | | 0.912197 | | 1 2 | 2 1 | 48 | | 0.224805 | | 1 2 | 4 1 | 50 | | 0.283774 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036311 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024351 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9764 % Double Excitation Contribution (+/-): 0.2005 % / 0.8231 % ||T1||/||T2|| : 9.8332 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 | | -0.288648 | | 1 2 | 2 1 | 48 | | 0.506078 | | 1 2 | 3 1 | 49 | | 0.755364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004327 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005555 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008114 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004325 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.004562 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008206 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.006220 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007463 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006537 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008021 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012117 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005961 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.010068 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009960 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006257 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006048 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004397 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017082 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009436 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006981 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005783 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005554 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006636 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016639 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.006321 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005530 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004142 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005681 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004527 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009668 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006407 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014512 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006686 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005574 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009355 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006707 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004430 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004664 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004900 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004920 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005334 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004308 | | 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004522 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005220 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004765 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006538 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004461 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005933 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006723 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007715 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004253 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005464 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004079 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007801 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005405 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011183 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004488 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.005143 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004984 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005049 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004654 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006810 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005680 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.012813 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006341 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006254 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009703 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014419 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006235 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007961 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005095 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006517 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.008979 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004531 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007239 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.009951 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009752 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.007043 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005286 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008300 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004657 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004959 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004165 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004212 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008540 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005783 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004354 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005503 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005350 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006695 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005614 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007825 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.015247 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005764 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006154 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004064 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004599 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006096 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006707 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004299 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004677 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005907 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.004079 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005681 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004527 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009668 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006407 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014512 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005614 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007825 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005574 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009355 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005286 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005226 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005704 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.005352 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005777 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.004083 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004397 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.005231 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005783 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005135 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006686 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006257 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.004333 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005302 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004224 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004352 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004047 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346615 9.431876 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.941988122388977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6955 % Double Excitation Contribution (+/-): 0.2865 % / 1.0180 % ||T1||/||T2|| : 8.6980 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 | | 0.912248 | | 1 2 | 2 1 | 48 | | 0.224777 | | 1 2 | 4 1 | 50 | | 0.283738 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036200 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024245 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022843 ******************************************************************************* -------------------------- 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= 0.485568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3600516674 9.7975042578 2 0.4337428080 11.8027421979 3 0.4833590317 13.1528683226 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.928551548871269 @@ 3 2 -459.854860408258048 @@ 3 3 -459.805244184610956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3239 % Double Excitation Contribution : 4.6761 % ||T1||/||T2|| : 4.5150 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 | | 0.941444 | | 1 3 | 4 1 | 61 | | 0.211873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064848 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.084430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6972 % Double Excitation Contribution : 4.3028 % ||T1||/||T2|| : 4.7160 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 | | 0.603354 | | 1 3 | 3 1 | 60 | | 0.704073 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.044127 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1905 % Double Excitation Contribution : 4.8095 % ||T1||/||T2|| : 4.4489 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 | | 0.740007 | | 1 3 | 3 1 | 60 | | -0.617401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.051796 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.055651 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.067871 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.061208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043861 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= 0.483359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360052 9.797525 2 0.433745 11.802794 3 0.483360 13.152901 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 -459.805242983522362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3239 % Double Excitation Contribution : 4.6761 % ||T1||/||T2|| : 4.5150 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 | | 0.941445 | | 1 3 | 4 1 | 61 | | 0.211871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064848 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.084431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6972 % Double Excitation Contribution : 4.3028 % ||T1||/||T2|| : 4.7160 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 | | 0.603358 | | 1 3 | 3 1 | 60 | | 0.704070 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.044127 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1905 % Double Excitation Contribution : 4.8095 % ||T1||/||T2|| : 4.4489 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 | | 0.740002 | | 1 3 | 3 1 | 60 | | -0.617407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.051796 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.055651 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.067870 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.061209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043861 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= 0.433745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360106 9.798986 2 0.433804 11.804420 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.854798738605780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3425 % Double Excitation Contribution : 4.6575 % ||T1||/||T2|| : 4.5245 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 | | 0.941560 | | 1 3 | 4 1 | 61 | | 0.211830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064553 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.084148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7077 % Double Excitation Contribution : 4.2923 % ||T1||/||T2|| : 4.7220 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 | | 0.603419 | | 1 3 | 3 1 | 60 | | 0.704105 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.044011 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360182 9.801061 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.928420824941099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3675 % Double Excitation Contribution : 4.6325 % ||T1||/||T2|| : 4.5372 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 | | 0.941704 | | 1 3 | 4 1 | 61 | | 0.211802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064157 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.083771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 ******************************************************************************* -------------------------- 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= 0.477484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465036007 9.4288426085 2 0.4017054820 10.9309622093 3 0.4757934630 12.9469987270 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.942099615609948 @@ 3 2 -459.886897734322929 @@ 3 3 -459.812809753270926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2899 % / 1.0274 % ||T1||/||T2|| : 8.6551 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 | | 0.912114 | | 1 3 | 2 1 | 59 | | 0.224852 | | 1 3 | 4 1 | 61 | | 0.283831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030736 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036493 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.2016 % / 0.8260 % ||T1||/||T2|| : 9.8144 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 | | -0.288712 | | 1 3 | 2 1 | 59 | | 0.506027 | | 1 3 | 3 1 | 60 | | 0.755343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005584 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009369 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005614 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007826 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005691 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014511 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008001 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006529 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.012888 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006369 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006264 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.009009 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004545 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007249 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012168 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005969 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.010003 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009797 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.007066 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005294 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008312 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004664 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004600 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006098 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006986 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005785 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005556 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005516 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005360 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007729 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007479 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005695 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004533 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009681 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006416 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014531 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006691 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005475 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004090 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007811 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005413 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011199 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004499 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.005150 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004992 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005052 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004655 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006813 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005695 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004533 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009681 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006416 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014531 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004314 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004686 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005915 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.004083 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.004596 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.008249 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.006246 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006545 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.015293 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005774 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006158 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004066 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.010089 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009970 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006266 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006052 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004400 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016697 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004172 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008551 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005785 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017124 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009449 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.006345 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005545 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004146 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005584 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009369 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004360 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004437 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004669 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004316 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004909 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004531 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005230 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004774 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006551 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004468 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005940 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006705 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005614 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007826 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004257 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006691 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004400 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005785 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006266 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005294 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006726 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.005360 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005107 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004219 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005785 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.004347 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005241 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006269 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005312 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005344 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006737 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.005238 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004229 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004358 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005138 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009779 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008061 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006663 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006726 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005721 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004939 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004970 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005785 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.004086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.004055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6406 % Double Excitation Contribution (+/-): 0.2866 % / 1.0729 % ||T1||/||T2|| : 8.5182 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 | | 0.802308 | | 1 3 | 3 1 | 60 | | -0.557697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029640 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035351 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023319 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= 0.475793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346502 9.428805 2 0.401705 10.930958 3 0.475792 12.946969 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 -459.812810855514726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2899 % / 1.0274 % ||T1||/||T2|| : 8.6551 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 | | 0.912118 | | 1 3 | 2 1 | 59 | | 0.224844 | | 1 3 | 4 1 | 61 | | 0.283828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030736 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036493 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.2016 % / 0.8260 % ||T1||/||T2|| : 9.8144 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 | | -0.288698 | | 1 3 | 2 1 | 59 | | 0.506032 | | 1 3 | 3 1 | 60 | | 0.755344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005584 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009369 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005614 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007826 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005691 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014511 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008001 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006529 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.012887 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006369 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006264 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.009009 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004544 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007250 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012169 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005969 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.010003 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009797 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.007066 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005294 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008312 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004664 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004600 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006098 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006986 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005785 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005556 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005516 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005360 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007729 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007479 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005694 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004533 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009681 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006416 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014531 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006691 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005475 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004089 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007811 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005414 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011199 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004499 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.005150 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004992 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005052 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004655 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006813 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005694 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004533 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009681 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006416 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014531 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004314 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004686 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005915 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.004083 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.004596 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.008248 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.006245 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006545 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.015293 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005774 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006158 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004066 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.010089 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009971 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006266 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006052 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004400 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016697 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004172 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008551 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005785 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017124 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009449 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.006345 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005545 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004146 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005584 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009369 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004360 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004437 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004669 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004316 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004909 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004531 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005230 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004774 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006551 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004468 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005940 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006705 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005614 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007826 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004257 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006691 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004400 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005785 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006266 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005294 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006726 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.005360 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005107 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004219 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005785 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.004347 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005241 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006269 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005312 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005344 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006737 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.005238 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004230 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004358 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005138 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009778 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008061 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006663 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006726 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005721 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004939 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004970 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005785 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.004086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.004055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6406 % Double Excitation Contribution (+/-): 0.2866 % / 1.0729 % ||T1||/||T2|| : 8.5182 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 | | 0.802305 | | 1 3 | 3 1 | 60 | | -0.557700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029640 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035351 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023319 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= 0.401705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346568 9.430596 2 0.401771 10.932757 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.886831770903711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution (+/-): 0.2878 % / 1.0217 % ||T1||/||T2|| : 8.6810 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 | | 0.912197 | | 1 3 | 2 1 | 59 | | 0.224805 | | 1 3 | 4 1 | 61 | | 0.283774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030539 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036311 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9764 % Double Excitation Contribution (+/-): 0.2005 % / 0.8231 % ||T1||/||T2|| : 9.8332 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 | | -0.288648 | | 1 3 | 2 1 | 59 | | 0.506078 | | 1 3 | 3 1 | 60 | | 0.755364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004327 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005555 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008114 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004325 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005574 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009355 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005614 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007825 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005680 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014419 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007961 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006517 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.012813 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006341 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006254 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.008979 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004531 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007239 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012117 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005961 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.009951 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009752 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.007043 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005286 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008300 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004657 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004599 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006096 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006981 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005783 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005554 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005503 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005350 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007715 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007463 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005681 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004527 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009668 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006407 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014512 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006686 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005464 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004079 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007801 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005405 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011183 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004488 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.005143 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004984 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005049 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004654 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006810 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005681 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004527 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009668 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006407 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014512 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004299 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004677 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005907 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.004079 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.004562 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.008206 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.006220 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006537 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.015247 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005764 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006154 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004064 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.010068 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009960 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006257 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006048 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004397 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016639 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004165 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008540 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005783 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017082 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009436 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.006321 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005530 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004142 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005574 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009355 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004354 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004430 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004664 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004308 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004900 | | 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004522 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005220 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004765 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006538 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004461 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005933 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006695 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005614 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007825 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004253 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006686 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004397 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005783 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006257 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005286 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006707 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.005352 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005095 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004212 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005783 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.004333 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005226 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006235 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005302 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005334 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006723 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.005231 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004224 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004352 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005135 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009703 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008021 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006636 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006707 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005704 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004920 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004959 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005777 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.004083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004047 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346615 9.431876 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.941988122389091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6955 % Double Excitation Contribution (+/-): 0.2865 % / 1.0180 % ||T1||/||T2|| : 8.6980 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 | | 0.912248 | | 1 3 | 2 1 | 59 | | 0.224777 | | 1 3 | 4 1 | 61 | | 0.283738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030422 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036200 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022843 ******************************************************************************* -------------------------- 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= 0.559321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5161442548 14.0449996261 2 0.5198116429 14.1447943320 3 0.5584757149 15.1968972489 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.772458961463826 @@ 4 2 -459.768791573388512 @@ 4 3 -459.730127501439597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3284 % Double Excitation Contribution : 4.6716 % ||T1||/||T2|| : 4.5173 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 | -0.056274 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064038 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056274 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4990 % Double Excitation Contribution : 4.5010 % ||T1||/||T2|| : 4.6062 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 | | 0.687491 | | 3 2 | 1 1 | 23 | | -0.687491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053689 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053689 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053689 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8449 % Double Excitation Contribution : 4.1551 % ||T1||/||T2|| : 4.8028 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 | | 0.687031 | | 3 2 | 2 1 | 24 | | -0.687035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010075 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011349 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010075 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011349 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011127 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012373 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.016673 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033940 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008838 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016847 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012349 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.009818 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.020618 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009126 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020371 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033940 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016847 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.020618 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020371 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033940 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.020618 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016847 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020371 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011127 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012349 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012373 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.009818 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.016673 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033940 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.020618 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008838 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009126 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016847 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020371 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.008296 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011669 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016365 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.008296 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011669 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.008296 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011669 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016365 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008279 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016365 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008279 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008279 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008279 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.008296 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011669 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016365 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021436 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012449 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010218 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012772 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018793 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010829 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.008436 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012791 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015153 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019855 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008727 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011269 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008622 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018726 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009448 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008590 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021436 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012449 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.015288 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012580 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.011594 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.015288 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011720 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008490 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012580 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008594 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018726 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.015288 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012580 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009218 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010506 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018649 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021436 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009863 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012449 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.035602 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016232 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014815 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018726 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010525 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018726 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013778 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.011594 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010506 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011720 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008490 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012580 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008594 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013778 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018649 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021436 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009863 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012449 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018792 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010829 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018726 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019855 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011269 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008622 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018726 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009218 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010218 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.015288 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.035602 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016232 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014815 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018726 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012772 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.008436 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012791 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015152 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010525 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008727 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018726 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009448 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.008154 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= 0.558476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516145 14.045017 2 0.519812 14.144808 3 0.558476 15.196916 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 -459.730126826613912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3284 % Double Excitation Contribution : 4.6716 % ||T1||/||T2|| : 4.5173 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 | -0.056274 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064038 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056274 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195273 Printed all double excitations greater than 0.043228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4990 % Double Excitation Contribution : 4.5010 % ||T1||/||T2|| : 4.6062 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 | | 0.687491 | | 3 2 | 1 1 | 23 | | -0.687491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053689 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053689 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053689 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8449 % Double Excitation Contribution : 4.1551 % ||T1||/||T2|| : 4.8028 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 | | 0.687031 | | 3 2 | 2 1 | 24 | | -0.687035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010075 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011349 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010075 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011349 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011127 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012373 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.016673 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033940 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008838 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016847 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012349 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.009818 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.020618 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009126 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020371 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033940 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016847 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.020618 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020371 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033940 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.020618 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016847 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020371 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011127 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012349 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012373 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.009818 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.016673 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033940 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.020618 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008838 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009126 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016847 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020371 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.008296 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011669 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016365 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.008296 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011669 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.008296 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011669 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016365 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008279 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016365 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008279 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008279 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008279 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.008296 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011669 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016365 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021436 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012449 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010218 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012772 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018793 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010829 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.008436 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012791 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015153 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019855 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008727 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011269 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008622 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018726 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009448 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008590 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021436 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012449 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.015288 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012580 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.011594 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.015288 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011720 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008490 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012580 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008594 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018726 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.015288 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012580 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009218 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010506 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018649 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021436 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009863 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012449 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.035602 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016232 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014815 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018726 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010525 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018726 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013778 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.011594 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010506 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011720 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008490 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012580 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008594 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013778 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018649 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021436 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009863 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012449 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018792 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010829 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018726 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019855 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011269 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008622 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018726 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009218 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010218 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.015288 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.035602 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016232 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014815 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018726 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012772 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.008436 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012791 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015152 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010525 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008727 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018726 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009448 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.008154 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= 0.519812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516193 14.046317 2 0.519853 14.145929 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.768749859572949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3396 % Double Excitation Contribution : 4.6604 % ||T1||/||T2|| : 4.5230 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 | | 0.687115 | | 3 2 | 1 1 | 23 | | 0.687115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056163 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063947 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056163 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5102 % Double Excitation Contribution : 4.4898 % ||T1||/||T2|| : 4.6122 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 | | 0.687533 | | 3 2 | 1 1 | 23 | | -0.687533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053578 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053578 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053578 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042378 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516195 14.046390 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.772407881632148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3396 % Double Excitation Contribution : 4.6604 % ||T1||/||T2|| : 4.5230 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 | | 0.687115 | | 3 2 | 1 1 | 23 | | 0.687115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056163 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063947 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056163 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043176 ******************************************************************************* -------------------------- 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= 0.534876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5054112360 13.7529393267 2 0.5207726938 14.1709458573 3 0.5347008297 14.5499497151 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.783191980302036 @@ 4 2 -459.767830522489021 @@ 4 3 -459.753902386570132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8289 % Double Excitation Contribution (+/-): 0.2167 % / 0.9544 % ||T1||/||T2|| : 9.1864 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 | | 0.697916 | | 3 2 | 1 1 | 23 | | 0.697916 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025821 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6108 % Double Excitation Contribution (+/-): 0.2349 % / 1.1543 % ||T1||/||T2|| : 8.4252 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 | | -0.698652 | | 3 2 | 1 1 | 23 | | 0.698652 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031204 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0675 % Double Excitation Contribution (+/-): 0.1583 % / 0.7742 % ||T1||/||T2|| : 10.3071 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 | | 0.694341 | | 3 2 | 2 1 | 24 | | 0.694341 | +-----------------------------------------------------------------------------+ | 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 | 0.005509 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005803 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005509 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005803 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004708 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005238 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004295 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008571 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005670 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005677 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005411 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005063 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017119 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008576 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004314 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.009731 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009726 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005063 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017119 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004314 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.009731 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008576 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009726 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004708 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005238 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004295 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008571 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005677 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005411 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005670 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005846 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005377 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004411 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006162 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005539 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004411 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006162 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008502 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004368 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007179 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008502 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005508 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004368 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003898 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003898 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005377 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005846 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005058 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007641 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004386 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009479 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004937 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005467 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.004279 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004420 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006375 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004258 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007637 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007296 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004102 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004591 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005782 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004476 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004979 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004503 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006245 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005887 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.005511 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007947 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005858 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004007 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004333 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006442 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004307 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009590 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005323 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009467 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006676 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011203 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005024 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006296 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017589 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005673 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006930 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006241 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005211 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003935 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004933 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005887 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005323 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005858 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004007 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004333 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006442 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004307 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004933 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009467 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006676 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011203 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005024 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006296 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006245 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009479 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005467 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009590 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004937 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007296 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005782 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004476 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005058 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007641 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.005511 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007947 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017589 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005673 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006930 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006241 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004386 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.004279 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004420 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006375 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004258 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007637 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005211 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004102 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004591 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003935 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004979 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.003863 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= 0.534701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505411 13.752938 2 0.520773 14.170944 3 0.534701 14.549950 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 -459.753902361427890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8289 % Double Excitation Contribution (+/-): 0.2167 % / 0.9544 % ||T1||/||T2|| : 9.1864 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 | | 0.697916 | | 3 2 | 1 1 | 23 | | 0.697916 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025821 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6108 % Double Excitation Contribution (+/-): 0.2349 % / 1.1543 % ||T1||/||T2|| : 8.4252 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 | | -0.698652 | | 3 2 | 1 1 | 23 | | 0.698652 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031204 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0675 % Double Excitation Contribution (+/-): 0.1583 % / 0.7742 % ||T1||/||T2|| : 10.3071 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 | | 0.694341 | | 3 2 | 2 1 | 24 | | 0.694341 | +-----------------------------------------------------------------------------+ | 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 | 0.005509 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005803 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005509 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005803 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004708 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005238 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004295 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008571 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005670 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005677 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005411 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005063 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017119 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008576 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004314 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.009731 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009726 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005063 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017119 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004314 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.009731 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008576 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009726 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004708 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005238 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004295 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008571 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005677 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005411 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005670 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005846 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005377 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004411 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006162 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005539 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004411 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006162 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008502 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004368 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007179 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008502 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005508 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004368 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003898 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003898 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005377 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005846 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005058 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007641 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004386 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009479 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004937 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005467 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.004279 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004420 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006375 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004258 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007637 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007296 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004102 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004591 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005782 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004476 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004979 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004503 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006245 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005887 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.005511 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007947 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005858 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004007 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004333 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006442 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004307 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009590 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005323 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009467 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006676 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011203 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005024 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006296 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017589 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005673 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006930 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006241 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005211 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003935 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004933 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005887 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005323 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005858 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004007 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004333 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006442 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004307 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004933 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009467 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006676 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011203 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005024 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006296 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006245 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009479 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005467 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009590 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004937 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007296 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005782 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004476 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005058 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007641 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.005511 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007947 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017589 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005673 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006930 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006241 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004386 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.004279 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004420 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006375 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004258 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007637 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005211 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004102 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004591 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003935 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004979 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.003863 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= 0.520773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505406 13.752810 2 0.520788 14.171372 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.767814846116892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8289 % Double Excitation Contribution (+/-): 0.2167 % / 0.9544 % ||T1||/||T2|| : 9.1864 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 | | 0.697916 | | 3 2 | 1 1 | 23 | | 0.697916 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025821 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6121 % Double Excitation Contribution (+/-): 0.2347 % / 1.1532 % ||T1||/||T2|| : 8.4292 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 | | -0.698657 | | 3 2 | 1 1 | 23 | | 0.698657 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031189 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023562 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505438 13.753660 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.783165483091295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8311 % Double Excitation Contribution (+/-): 0.2162 % / 0.9527 % ||T1||/||T2|| : 9.1950 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 | | 0.697925 | | 3 2 | 1 1 | 23 | | 0.697925 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025779 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021623 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0382895696 Total MP2 energy: -460.2611776343 Total CC2 energy: -460.2617116052 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5211975 | 14.18250 | 114389.618 | 97.62 | | ^1A1 | 2 | 0.5363857 | 14.59580 | 117723.056 | 96.49 | | ^1A1 | 3 | 0.5676902 | 15.44764 | 124593.596 | 96.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4871308 | 13.25550 | 106912.861 | 99.41 | | ^3A1 | 2 | 0.4989067 | 13.57594 | 109497.355 | 99.31 | | ^3A1 | 3 | 0.5089429 | 13.84904 | 111700.049 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3631357 | 9.88143 | 79699.081 | 96.87 | | ^1B1 | 2 | 0.4389709 | 11.94501 | 96342.970 | 97.34 | | ^1B1 | 3 | 0.4882825 | 13.28684 | 107165.626 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3491177 | 9.49998 | 76622.476 | 99.09 | | ^3B1 | 2 | 0.4050448 | 11.02183 | 88897.056 | 99.33 | | ^3B1 | 3 | 0.4796355 | 13.05155 | 105267.828 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3631357 | 9.88143 | 79699.081 | 96.87 | | ^1B2 | 2 | 0.4389709 | 11.94501 | 96342.970 | 97.34 | | ^1B2 | 3 | 0.4882825 | 13.28684 | 107165.626 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3491177 | 9.49998 | 76622.476 | 99.09 | | ^3B2 | 2 | 0.4050448 | 11.02183 | 88897.056 | 99.33 | | ^3B2 | 3 | 0.4796355 | 13.05155 | 105267.828 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5211977 | 14.18251 | 114389.680 | 97.11 | | ^1A2 | 2 | 0.5248513 | 14.28193 | 115191.550 | 97.26 | | ^1A2 | 3 | 0.5653400 | 15.38368 | 124077.782 | 97.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5089433 | 13.84905 | 111700.133 | 99.23 | | ^3A2 | 2 | 0.5260035 | 14.31328 | 115444.434 | 99.11 | | ^3A2 | 3 | 0.5387991 | 14.66147 | 118252.726 | 99.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7405141513 2 ^1A1 -459.7253258891 3 ^1A1 -459.6940214076 1 ^3A1 -459.7745807634 2 ^3A1 -459.7628049420 3 ^3A1 -459.7527687285 1 ^1B1 -459.8985758704 2 ^1B1 -459.8227407302 3 ^1B1 -459.7734290816 1 ^3B1 -459.9125939151 2 ^3B1 -459.8566668101 3 ^3B1 -459.7820760845 1 ^1B2 -459.8985758704 2 ^1B2 -459.8227407302 3 ^1B2 -459.7734290816 1 ^3B2 -459.9125939151 2 ^3B2 -459.8566668101 3 ^3B2 -459.7820760845 1 ^1A2 -459.7405138687 2 ^1A2 -459.7368602800 3 ^1A2 -459.6963716259 1 ^3A2 -459.7527683462 2 ^3A2 -459.7357080574 3 ^3A2 -459.7229125340 Total SCF energy: -460.0382895696 Total RSTAR energy: -460.2617116052 Total CCSD energy: -460.2793254749 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5179593 | 14.09439 | 113678.931 | 96.68 | | ^1A1 | 2 | 0.5319639 | 14.47547 | 116752.586 | 95.15 | | ^1A1 | 3 | 0.5644379 | 15.35914 | 123879.796 | 96.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4857060 | 13.21673 | 106600.137 | 99.24 | | ^3A1 | 2 | 0.4953075 | 13.47800 | 108707.428 | 99.05 | | ^3A1 | 3 | 0.5068052 | 13.79087 | 111230.891 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3621650 | 9.85501 | 79486.022 | 96.13 | | ^1B1 | 2 | 0.4352433 | 11.84357 | 95524.863 | 96.24 | | ^1B1 | 3 | 0.4855677 | 13.21297 | 106569.786 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3479554 | 9.46835 | 76367.380 | 98.92 | | ^3B1 | 2 | 0.4024176 | 10.95034 | 88320.462 | 99.11 | | ^3B1 | 3 | 0.4774838 | 12.99299 | 104795.576 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3621650 | 9.85501 | 79486.022 | 96.13 | | ^1B2 | 2 | 0.4352433 | 11.84357 | 95524.863 | 96.24 | | ^1B2 | 3 | 0.4855677 | 13.21297 | 106569.786 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3479554 | 9.46835 | 76367.380 | 98.92 | | ^3B2 | 2 | 0.4024176 | 10.95034 | 88320.462 | 99.11 | | ^3B2 | 3 | 0.4774838 | 12.99299 | 104795.576 | 98.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5179600 | 14.09441 | 113679.079 | 96.03 | | ^1A2 | 2 | 0.5216244 | 14.19412 | 114483.328 | 96.23 | | ^1A2 | 3 | 0.5593214 | 15.21991 | 122756.848 | 96.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5068051 | 13.79087 | 111230.862 | 99.02 | | ^3A2 | 2 | 0.5221901 | 14.20951 | 114607.473 | 98.84 | | ^3A2 | 3 | 0.5348757 | 14.55471 | 117391.655 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7613661479 2 ^1A1 -459.7473615464 3 ^1A1 -459.7148875875 1 ^3A1 -459.7936195076 2 ^3A1 -459.7840179821 3 ^3A1 -459.7725202407 1 ^1B1 -459.9171605065 2 ^1B1 -459.8440821680 3 ^1B1 -459.7937577985 1 ^3B1 -459.9313700841 2 ^3B1 -459.8769078372 3 ^3B1 -459.8018416923 1 ^1B2 -459.9171605065 2 ^1B2 -459.8440821680 3 ^1B2 -459.7937577985 1 ^3B2 -459.9313700841 2 ^3B2 -459.8769078372 3 ^3B2 -459.8018416922 1 ^1A2 -459.7613654767 2 ^1A2 -459.7577010450 3 ^1A2 -459.7200041142 1 ^3A2 -459.7725203747 2 ^3A2 -459.7571353987 3 ^3A2 -459.7444497327 Total SCF energy: -460.0382895696 Total RSTAR energy: -460.2793254749 Total CC3 energy: -460.2886032163 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5161962 | 14.04641 | 113291.968 | 96.13 | | ^1A1 | 2 | 0.5294948 | 14.40829 | 116210.669 | 93.96 | | ^1A1 | 3 | 0.5619874 | 15.29246 | 123341.987 | 94.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4851196 | 13.20078 | 106471.441 | 99.10 | | ^3A1 | 2 | 0.4944670 | 13.45513 | 108522.969 | 98.85 | | ^3A1 | 3 | 0.5054360 | 13.75361 | 110930.374 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3601824 | 9.80106 | 79050.897 | 95.37 | | ^1B1 | 2 | 0.4338045 | 11.80442 | 95209.077 | 95.71 | | ^1B1 | 3 | 0.4833602 | 13.15290 | 106085.308 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3466151 | 9.43188 | 76073.219 | 98.70 | | ^3B1 | 2 | 0.4017714 | 10.93276 | 88178.639 | 98.98 | | ^3B1 | 3 | 0.4757924 | 12.94697 | 104424.352 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3601824 | 9.80106 | 79050.897 | 95.37 | | ^1B2 | 2 | 0.4338045 | 11.80442 | 95209.077 | 95.71 | | ^1B2 | 3 | 0.4833602 | 13.15290 | 106085.308 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3466151 | 9.43188 | 76073.219 | 98.70 | | ^3B2 | 2 | 0.4017714 | 10.93276 | 88178.639 | 98.98 | | ^3B2 | 3 | 0.4757924 | 12.94697 | 104424.352 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5161953 | 14.04639 | 113291.780 | 95.34 | | ^1A2 | 2 | 0.5198534 | 14.14593 | 114094.623 | 95.51 | | ^1A2 | 3 | 0.5584764 | 15.19692 | 122571.399 | 95.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5054377 | 13.75366 | 110930.759 | 98.83 | | ^3A2 | 2 | 0.5207884 | 14.17137 | 114299.835 | 98.61 | | ^3A2 | 3 | 0.5347009 | 14.54995 | 117353.272 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7724070236 2 ^1A1 -459.7591084438 3 ^1A1 -459.7266157667 1 ^3A1 -459.8034836337 2 ^3A1 -459.7941361833 3 ^3A1 -459.7831672368 1 ^1B1 -459.9284208249 2 ^1B1 -459.8547987386 3 ^1B1 -459.8052429835 1 ^3B1 -459.9419881224 2 ^3B1 -459.8868317709 3 ^3B1 -459.8128108555 1 ^1B2 -459.9284208249 2 ^1B2 -459.8547987386 3 ^1B2 -459.8052429835 1 ^3B2 -459.9419881224 2 ^3B2 -459.8868317709 3 ^3B2 -459.8128108555 1 ^1A2 -459.7724078816 2 ^1A2 -459.7687498596 3 ^1A2 -459.7301268266 1 ^3A2 -459.7831654831 2 ^3A2 -459.7678148461 3 ^3A2 -459.7539023614 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7027.780 1775.258 Date and time (Linux) : Wed Jan 22 19:04:24 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 57 minutes 12 seconds Total wall time used in DALTON: 29 minutes 36 seconds Date and time (Linux) : Wed Jan 22 19:04:24 2020 Host name : nazare074.cluster