***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,####, ## ## ## ,#' ## #' '# #' #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, #, # #, ,# '#######' ## ## '#######' #' '# '####' # '####' ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.0.0 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar. Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert, DFT functionals, gCP, sTDA/sTD-DF L. Wittmann, M. Mueller Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids, MBIS, APM, GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 6.2.2 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement Your calculation utilizes the SMD solvation module Please cite in your paper: A.V. Marenich, C.J. Cramer, D.G. Truhlar J. Phys. Chem. B, 113, (2009), 6378 XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. See http://admol.org/xcfun for more information. This is free software; see the source code for copying conditions. There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s XCFun Version 0.99 Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: your system is open-shell and RHF/RKS was chosen ===> : WILL SWITCH to UHF/UKS ================================================================================ INPUT FILE ================================================================================ NAME = P3FeCl_B3LYP_Def2_TZVP_Solvent_HFC_CAM-B3LYP_solvent_M5_chi_frame.inp | 1> # =========================================== | 2> # Calculation by : Ernest Borysenko | 3> # Affiliation : University of Bath, Suturina Group | 4> # Date : 2025-07-29 | 5> # =========================================== | 6> | 7> # CAM-B3LYP single-point energy calculation in CH2Cl2 Solvent Phase | 8> !CAM-B3LYP def2-TZVP SMD(dichloromethane) | 9> | 10> # Parallelization and memory settings | 11> %pal nprocs 16 end | 12> %maxcore 4000 | 13> | 14> # Coordinates from optimized structure (B3LYP, def2-TZVP) in the CH2Cl2 Solvent phase | 15> #(Coordinates rotated to the basis of chi matrix) | 16> # Charge=1, M=2S+1=2*2+1=5 | 17> * xyz 1 5 | 18> C 7.288317 4.335041 14.837420 | 19> C 9.255701 6.747370 15.062289 | 20> C 10.395877 3.841801 14.946436 | 21> C 5.931607 3.237337 12.463673 | 22> C 5.441820 3.415910 11.022078 | 23> C 4.811565 2.719837 13.372277 | 24> C 5.821436 6.247538 13.173253 | 25> C 5.609958 6.900709 11.801931 | 26> C 4.491832 6.108139 13.921609 | 27> C 8.951219 8.704127 12.870633 | 28> C 9.331052 9.178178 11.463214 | 29> C 9.042820 9.845742 13.888701 | 30> C 11.654173 7.306606 13.461589 | 31> C 12.325184 7.346524 12.083480 | 32> C 12.168696 8.436019 14.359758 | 33> C 12.176476 2.872953 12.699803 | 34> C 13.257040 3.525505 13.563213 | 35> C 12.412985 3.160315 11.212319 | 36> C 9.516800 1.664164 13.170681 | 37> C 10.107112 0.596533 14.096833 | 38> C 9.361811 1.130248 11.742099 | 39> C 8.904299 4.822773 17.419423 | 40> C 9.946924 5.377526 18.178981 | 41> C 9.964453 5.279987 19.566360 | 42> C 8.934020 4.621301 20.231597 | 43> C 7.890866 4.062812 19.500806 | 44> C 7.878806 4.163350 18.111676 | 45> Fe 9.122358 5.108520 11.946464 | 46> Cl 9.002142 5.150660 9.683480 | 47> P 10.407740 3.311884 13.179463 | 48> Si 8.947147 4.932599 15.534067 | 49> P 6.900825 4.722477 13.067481 | 50> P 9.801579 7.103733 13.332886 | 51> H 7.272201 3.246753 14.939969 | 52> H 6.481584 4.713964 15.469346 | 53> H 9.965194 7.185435 15.768181 | 54> H 8.307980 7.269911 15.222988 | 55> H 11.294442 4.442255 15.110592 | 56> H 10.486352 2.974812 15.604905 | 57> H 6.227407 3.787194 10.361694 | 58> H 5.104667 2.452172 10.631005 | 59> H 4.596849 4.104104 10.968290 | 60> H 5.129805 2.601781 14.408913 | 61> H 4.493122 1.735622 13.016168 | 62> H 3.937965 3.371018 13.355927 | 63> H 6.463419 6.912478 13.760969 | 64> H 6.543925 7.020266 11.250935 | 65> H 5.168643 7.892397 11.933047 | 66> H 4.927380 6.318309 11.181764 | 67> H 4.597292 5.619858 14.891387 | 68> H 4.078013 7.104447 14.102571 | 69> H 3.759416 5.552029 13.335744 | 70> H 7.907516 8.378274 12.836754 | 71> H 9.295640 8.371878 10.728377 | 72> H 10.331718 9.612308 11.443230 | 73> H 8.630946 9.953520 11.141149 | 74> H 8.795420 9.525957 14.901688 | 75> H 10.034062 10.298046 13.904817 | 76> H 8.329654 10.626920 13.609870 | 77> H 11.929252 6.358092 13.934028 | 78> H 11.973392 6.545417 11.431117 | 79> H 13.406337 7.234259 12.199291 | 80> H 12.148439 8.295932 11.576524 | 81> H 11.683202 8.456763 15.336331 | 82> H 13.239719 8.294571 14.530928 | 83> H 12.039403 9.412540 13.892241 | 84> H 12.241548 1.793226 12.850594 | 85> H 13.178785 3.240191 14.612820 | 86> H 14.238767 3.201228 13.207011 | 87> H 13.230944 4.614980 13.498700 | 88> H 11.670576 2.682558 10.572045 | 89> H 13.396075 2.781400 10.919346 | 90> H 12.394304 4.232703 11.007485 | 91> H 8.522130 1.914762 13.546099 | 92> H 10.177397 0.928726 15.133321 | 93> H 11.098927 0.273132 13.774584 | 94> H 9.459027 -0.284275 14.081744 | 95> H 8.922248 1.869030 11.069822 | 96> H 10.321358 0.820404 11.322722 | 97> H 8.709393 0.253223 11.748656 | 98> H 10.762763 5.896765 17.687370 | 99> H 10.780737 5.718346 20.128256 |100> H 8.944525 4.545126 21.312267 |101> H 7.084624 3.548806 20.010719 |102> H 7.053466 3.717879 17.568963 |103> H 6.718030 2.476215 12.448714 |104> * |105> |106> # Request isotropic and anisotropic HFCs for all 1H, 13C, and 31P nuclei |107> %eprnmr |108> nuclei = all H {aiso, adip} |109> nuclei = all C {aiso, adip} |110> nuclei = all P {aiso, adip} |111> endd ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 7.288317 4.335041 14.837420 C 9.255701 6.747370 15.062289 C 10.395877 3.841801 14.946436 C 5.931607 3.237337 12.463673 C 5.441820 3.415910 11.022078 C 4.811565 2.719837 13.372277 C 5.821436 6.247538 13.173253 C 5.609958 6.900709 11.801931 C 4.491832 6.108139 13.921609 C 8.951219 8.704127 12.870633 C 9.331052 9.178178 11.463214 C 9.042820 9.845742 13.888701 C 11.654173 7.306606 13.461589 C 12.325184 7.346524 12.083480 C 12.168696 8.436019 14.359758 C 12.176476 2.872953 12.699803 C 13.257040 3.525505 13.563213 C 12.412985 3.160315 11.212319 C 9.516800 1.664164 13.170681 C 10.107112 0.596533 14.096833 C 9.361811 1.130248 11.742099 C 8.904299 4.822773 17.419423 C 9.946924 5.377526 18.178981 C 9.964453 5.279987 19.566360 C 8.934020 4.621301 20.231597 C 7.890866 4.062812 19.500806 C 7.878806 4.163350 18.111676 Fe 9.122358 5.108520 11.946464 Cl 9.002142 5.150660 9.683480 P 10.407740 3.311884 13.179463 Si 8.947147 4.932599 15.534067 P 6.900825 4.722477 13.067481 P 9.801579 7.103733 13.332886 H 7.272201 3.246753 14.939969 H 6.481584 4.713964 15.469346 H 9.965194 7.185435 15.768181 H 8.307980 7.269911 15.222988 H 11.294442 4.442255 15.110592 H 10.486352 2.974812 15.604905 H 6.227407 3.787194 10.361694 H 5.104667 2.452172 10.631005 H 4.596849 4.104104 10.968290 H 5.129805 2.601781 14.408913 H 4.493122 1.735622 13.016168 H 3.937965 3.371018 13.355927 H 6.463419 6.912478 13.760969 H 6.543925 7.020266 11.250935 H 5.168643 7.892397 11.933047 H 4.927380 6.318309 11.181764 H 4.597292 5.619858 14.891387 H 4.078013 7.104447 14.102571 H 3.759416 5.552029 13.335744 H 7.907516 8.378274 12.836754 H 9.295640 8.371878 10.728377 H 10.331718 9.612308 11.443230 H 8.630946 9.953520 11.141149 H 8.795420 9.525957 14.901688 H 10.034062 10.298046 13.904817 H 8.329654 10.626920 13.609870 H 11.929252 6.358092 13.934028 H 11.973392 6.545417 11.431117 H 13.406337 7.234259 12.199291 H 12.148439 8.295932 11.576524 H 11.683202 8.456763 15.336331 H 13.239719 8.294571 14.530928 H 12.039403 9.412540 13.892241 H 12.241548 1.793226 12.850594 H 13.178785 3.240191 14.612820 H 14.238767 3.201228 13.207011 H 13.230944 4.614980 13.498700 H 11.670576 2.682558 10.572045 H 13.396075 2.781400 10.919346 H 12.394304 4.232703 11.007485 H 8.522130 1.914762 13.546099 H 10.177397 0.928726 15.133321 H 11.098927 0.273132 13.774584 H 9.459027 -0.284275 14.081744 H 8.922248 1.869030 11.069822 H 10.321358 0.820404 11.322722 H 8.709393 0.253223 11.748656 H 10.762763 5.896765 17.687370 H 10.780737 5.718346 20.128256 H 8.944525 4.545126 21.312267 H 7.084624 3.548806 20.010719 H 7.053466 3.717879 17.568963 H 6.718030 2.476215 12.448714 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 13.772923 8.192040 28.038660 1 C 6.0000 0 12.011 17.490740 12.750681 28.463601 2 C 6.0000 0 12.011 19.645360 7.259952 28.244671 3 C 6.0000 0 12.011 11.209113 6.117680 23.552929 4 C 6.0000 0 12.011 10.283549 6.455134 20.828709 5 C 6.0000 0 12.011 9.092540 5.139747 25.269941 6 C 6.0000 0 12.011 11.000920 11.806136 24.893840 7 C 6.0000 0 12.011 10.601284 13.040450 22.302417 8 C 6.0000 0 12.011 8.488332 11.542710 26.308028 9 C 6.0000 0 12.011 16.915352 16.448416 24.321972 10 C 6.0000 0 12.011 17.633133 17.344243 21.662335 11 C 6.0000 0 12.011 17.088453 18.605756 26.245841 12 C 6.0000 0 12.011 22.023195 13.807484 25.438717 13 C 6.0000 0 12.011 23.291222 13.882918 22.834468 14 C 6.0000 0 12.011 22.995503 15.941766 27.136010 15 C 6.0000 0 12.011 23.010205 5.429094 23.999150 16 C 6.0000 0 12.011 25.052175 6.662239 25.630758 17 C 6.0000 0 12.011 23.457142 5.972130 21.188212 18 C 6.0000 0 12.011 17.984146 3.144814 24.888980 19 C 6.0000 0 12.011 19.099674 1.127284 26.639154 20 C 6.0000 0 12.011 17.691259 2.135859 22.189351 21 C 6.0000 0 12.011 16.826687 9.113720 32.917939 22 C 6.0000 0 12.011 18.796962 10.162051 34.353295 23 C 6.0000 0 12.011 18.830087 9.977729 36.975062 24 C 6.0000 0 12.011 16.882851 8.732993 38.232178 25 C 6.0000 0 12.011 14.911576 7.677602 36.851183 26 C 6.0000 0 12.011 14.888786 7.867591 34.226107 27 Fe 26.0000 0 55.850 17.238758 9.653704 22.575545 28 Cl 17.0000 0 35.453 17.011583 9.733337 18.299125 29 P 15.0000 0 30.974 19.667778 6.258554 24.905576 30 Si 14.0000 0 28.086 16.907658 9.321261 29.355132 31 P 15.0000 0 30.974 13.040669 8.924188 24.693960 32 P 15.0000 0 30.974 18.522300 13.424110 25.195503 33 H 1.0000 0 1.008 13.742468 6.135474 28.232450 34 H 1.0000 0 1.008 12.248419 8.908101 29.232827 35 H 1.0000 0 1.008 18.831488 13.578504 29.797544 36 H 1.0000 0 1.008 15.699807 13.738141 28.767278 37 H 1.0000 0 1.008 21.343402 8.394645 28.554881 38 H 1.0000 0 1.008 19.816333 5.621580 29.488997 39 H 1.0000 0 1.008 11.768094 7.156759 19.580764 40 H 1.0000 0 1.008 9.646423 4.633934 20.089688 41 H 1.0000 0 1.008 8.686786 7.755633 20.727064 42 H 1.0000 0 1.008 9.693927 4.916654 27.228899 43 H 1.0000 0 1.008 8.490770 3.279850 24.596993 44 H 1.0000 0 1.008 7.441675 6.370301 25.239044 45 H 1.0000 0 1.008 12.214092 13.062690 26.004463 46 H 1.0000 0 1.008 12.366226 13.266380 21.261186 47 H 1.0000 0 1.008 9.767320 14.914469 22.550191 48 H 1.0000 0 1.008 9.311399 11.939874 21.130472 49 H 1.0000 0 1.008 8.687623 10.619993 28.140643 50 H 1.0000 0 1.008 7.706328 13.425459 26.649997 51 H 1.0000 0 1.008 7.104267 10.491814 25.200904 52 H 1.0000 0 1.008 14.943040 15.832643 24.257950 53 H 1.0000 0 1.008 17.566214 15.820557 20.273694 54 H 1.0000 0 1.008 19.524118 18.164630 21.624571 55 H 1.0000 0 1.008 16.310124 18.809427 21.053720 56 H 1.0000 0 1.008 16.620935 18.001450 28.160109 57 H 1.0000 0 1.008 18.961629 19.460487 26.276296 58 H 1.0000 0 1.008 15.740765 20.081968 25.718927 59 H 1.0000 0 1.008 22.543019 12.015053 26.331497 60 H 1.0000 0 1.008 22.626432 12.369046 21.601681 61 H 1.0000 0 1.008 25.334305 13.670768 23.053319 62 H 1.0000 0 1.008 22.957223 15.677040 21.876460 63 H 1.0000 0 1.008 22.078052 15.980966 28.981465 64 H 1.0000 0 1.008 25.019443 15.674468 27.459474 65 H 1.0000 0 1.008 22.751174 17.787123 26.252531 66 H 1.0000 0 1.008 23.133173 3.388706 24.284103 67 H 1.0000 0 1.008 24.904294 6.123074 27.614228 68 H 1.0000 0 1.008 26.907370 6.049444 24.957634 69 H 1.0000 0 1.008 25.002861 8.721048 25.508846 70 H 1.0000 0 1.008 22.054192 5.069300 19.978270 71 H 1.0000 0 1.008 25.314913 5.256084 20.634574 72 H 1.0000 0 1.008 23.421840 7.998649 20.801132 73 H 1.0000 0 1.008 16.104492 3.618376 25.598417 74 H 1.0000 0 1.008 19.232493 1.755038 28.597832 75 H 1.0000 0 1.008 20.973932 0.516145 26.030191 76 H 1.0000 0 1.008 17.874971 -0.537202 26.610640 77 H 1.0000 0 1.008 16.860605 3.531955 20.918932 78 H 1.0000 0 1.008 19.504540 1.550339 21.396844 79 H 1.0000 0 1.008 16.458368 0.478522 22.201742 80 H 1.0000 0 1.008 20.338675 11.143271 33.424285 81 H 1.0000 0 1.008 20.372640 10.806108 38.036891 82 H 1.0000 0 1.008 16.902703 8.589043 40.274348 83 H 1.0000 0 1.008 13.387999 6.706271 37.814779 84 H 1.0000 0 1.008 13.329119 7.025773 33.200529 85 H 1.0000 0 1.008 12.695237 4.679368 23.524660 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.120976942378 0.00000000 0.00000000 C 2 1 0 3.123420311509 60.55488286 0.00000000 C 1 2 3 2.946233343733 129.51740656 261.05737351 C 4 1 2 1.532963067306 149.47353667 340.33822160 C 4 1 2 1.532273330898 89.12218319 206.73945931 C 1 2 3 2.928965081229 81.48558832 216.04193847 C 7 1 2 1.533583818188 148.78455879 84.26399011 C 7 1 2 1.532095160476 95.60619165 232.68431447 C 2 1 3 2.953804879763 113.17848826 122.73282711 C 10 2 1 1.532914120246 149.37886796 271.17916071 C 10 2 1 1.532363535213 89.67996151 136.20906968 C 2 1 3 2.937286729021 128.50886594 48.97770317 C 13 2 1 1.533308065826 148.44094400 43.04254330 C 13 2 1 1.531997126191 95.45754101 191.03580281 C 3 2 1 3.025980681134 122.69638102 117.24704188 C 16 3 2 1.529352640466 81.95156476 84.19251813 C 16 3 2 1.533336908961 138.67749589 331.37094468 C 3 2 1 2.944178169833 126.97242105 43.13321885 C 19 3 2 1.531685913172 92.05063448 201.04628035 C 19 3 2 1.532949580352 148.19839198 63.25247137 C 3 2 1 3.050045195901 59.48363077 289.53704286 C 22 3 2 1.404188782535 101.68514068 270.92971657 C 23 22 3 1.390913948454 121.41285574 216.19415134 C 24 23 22 1.392192400588 120.03113146 0.00000000 C 25 24 23 1.390732079345 119.60906088 0.03448619 C 26 25 24 1.392815669765 120.10518694 0.00000000 Fe 3 2 1 3.496606879406 64.01514753 73.15986481 Cl 28 3 2 2.266566621680 151.96533535 156.38113955 P 3 2 1 1.844761865496 107.76386078 80.49066661 Si 22 3 2 1.889038101288 36.71524146 36.15755225 P 1 2 3 1.852819680347 92.23713681 252.98549790 P 2 1 3 1.848191579643 105.53353182 83.51195840 H 1 2 3 1.093227695314 140.53220373 13.74262811 H 1 2 3 1.092580085254 98.95811013 143.35244729 H 2 1 3 1.092503902482 139.98351450 292.75472198 H 2 1 3 1.094097051967 80.42727964 189.18501304 H 3 2 1 1.093119964906 77.49703847 184.83196243 H 3 2 1 1.092445456628 138.25747293 285.09534111 H 5 4 1 1.091377922940 112.25156191 50.83699448 H 5 4 1 1.093344030661 109.40303671 170.43782307 H 5 4 1 1.091091252564 111.54707074 289.15591416 H 6 4 1 1.090792424447 112.75735167 337.81526701 H 6 4 1 1.094028669805 108.87975089 218.88636487 H 6 4 1 1.089716007619 112.04183354 100.21493086 H 7 1 2 1.095307022047 78.34542290 339.50557086 H 8 7 1 1.090955922737 112.34860879 325.58343047 H 8 7 1 1.093341403234 109.55669823 205.71705342 H 8 7 1 1.090738095958 111.54902483 86.87125742 H 9 7 1 1.090875573035 113.02034525 15.18335553 H 9 7 1 1.093902665263 109.04031532 134.40681306 H 9 7 1 1.090380359040 111.52374753 252.86124554 H 10 2 1 1.093912206925 85.64125026 28.70163224 H 11 10 2 1.091493983636 112.43524248 48.01971860 H 11 10 2 1.090963180273 111.54022397 286.34117391 H 11 10 2 1.093174044892 109.33811049 167.64935439 H 12 10 2 1.090693297125 112.64711429 338.35592310 H 12 10 2 1.089678547295 111.92788959 100.70517069 H 12 10 2 1.093888265684 108.88725907 219.39018128 H 13 2 1 1.094781198760 78.75803445 297.87211982 H 14 13 2 1.091378724587 112.15216248 325.29728929 H 14 13 2 1.093118212891 109.56872287 205.54715501 H 14 13 2 1.090696443299 111.68475445 86.68211567 H 15 13 2 1.090793088492 112.91847858 15.21439054 H 15 13 2 1.093799329006 108.98187009 134.40863573 H 15 13 2 1.090358697209 111.65671379 252.88658725 H 16 3 2 1.092145908473 104.42350350 190.35375594 H 17 16 3 1.090505744171 112.39860673 47.39452931 H 17 16 3 1.093537077589 108.89790529 166.37191629 H 17 16 3 1.091695334794 112.05927563 284.97571387 H 18 16 3 1.090584095522 112.48464382 280.54366085 H 18 16 3 1.093561019813 109.48876366 160.92535272 H 18 16 3 1.091934965949 111.30879987 41.86079358 H 19 3 2 1.092294118463 83.96745959 308.57288310 H 20 19 3 1.090687647596 112.77752910 25.51827641 H 20 19 3 1.091846884424 112.21529809 263.02589497 H 20 19 3 1.093647373704 108.94443569 144.48049931 H 21 19 3 1.091316104171 112.27328184 312.74983402 H 21 19 3 1.092067222141 111.58360029 74.18945516 H 21 19 3 1.093098848045 109.52392302 192.97541725 H 23 22 3 1.084842748219 120.15623384 36.23237863 H 24 23 22 1.083607537974 119.89084078 180.07804450 H 25 24 23 1.083402341953 120.18000915 180.08708485 H 26 25 24 1.083623365459 120.08549129 180.02904920 H 27 26 25 1.083590295181 118.45326660 179.95625226 H 4 1 2 1.094528028647 86.51625123 99.28353852 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 5.897791691378 0.00000000 0.00000000 C 2 1 0 5.902408989879 60.55488286 0.00000000 C 1 2 3 5.567574146283 129.51740656 261.05737351 C 4 1 2 2.896880370623 149.47353667 340.33822160 C 4 1 2 2.895576957708 89.12218319 206.73945931 C 1 2 3 5.534941859341 81.48558832 216.04193847 C 7 1 2 2.898053419789 148.78455879 84.26399011 C 7 1 2 2.895240264405 95.60619165 232.68431447 C 2 1 3 5.581882275791 113.17848826 122.73282711 C 10 2 1 2.896787874087 149.37886796 271.17916071 C 10 2 1 2.895747419160 89.67996151 136.20906968 C 2 1 3 5.550667494650 128.50886594 48.97770317 C 13 2 1 2.897532323343 148.44094400 43.04254330 C 13 2 1 2.895055006456 95.45754101 191.03580281 C 3 2 1 5.718274773879 122.69638102 117.24704188 C 16 3 2 2.890057652670 81.95156476 84.19251813 C 16 3 2 2.897586828969 138.67749589 331.37094468 C 3 2 1 5.563690430454 126.97242105 43.13321885 C 19 3 2 2.894466899080 92.05063448 201.04628035 C 19 3 2 2.896854883975 148.19839198 63.25247137 C 3 2 1 5.763750116335 59.48363077 289.53704286 C 22 3 2 2.653532239316 101.68514068 270.92971657 C 23 22 3 2.628446438429 121.41285574 216.19415134 C 24 23 22 2.630862362837 120.03113146 0.00000000 C 25 24 23 2.628102755620 119.60906088 0.03448619 C 26 25 24 2.632040170891 120.10518694 0.00000000 Fe 3 2 1 6.607629400061 64.01514753 73.15986481 Cl 28 3 2 4.283190179262 151.96533535 156.38113955 P 3 2 1 3.486094708088 107.76386078 80.49066661 Si 22 3 2 3.569764667976 36.71524146 36.15755225 P 1 2 3 3.501321771395 92.23713681 252.98549790 P 2 1 3 3.492575928544 105.53353182 83.51195840 H 1 2 3 2.065900946161 140.53220373 13.74262811 H 1 2 3 2.064677140507 98.95811013 143.35244729 H 2 1 3 2.064533175931 139.98351450 292.75472198 H 2 1 3 2.067543792148 80.42727964 189.18501304 H 3 2 1 2.065697365195 77.49703847 184.83196243 H 3 2 1 2.064422729273 138.25747293 285.09534111 H 5 4 1 2.062405382965 112.25156191 50.83699448 H 5 4 1 2.066120788107 109.40303671 170.43782307 H 5 4 1 2.061863654462 111.54707074 289.15591416 H 6 4 1 2.061298951162 112.75735167 337.81526701 H 6 4 1 2.067414568589 108.87975089 218.88636487 H 6 4 1 2.059264818150 112.04183354 100.21493086 H 7 1 2 2.069830304229 78.34542290 339.50557086 H 8 7 1 2.061607918151 112.34860879 325.58343047 H 8 7 1 2.066115822989 109.55669823 205.71705342 H 8 7 1 2.061196285194 111.54902483 86.87125742 H 9 7 1 2.061456079221 113.02034525 15.18335553 H 9 7 1 2.067176454513 109.04031532 134.40681306 H 9 7 1 2.060520260393 111.52374753 252.86124554 H 10 2 1 2.067194485641 85.64125026 28.70163224 H 11 10 2 2.062624705894 112.43524248 48.01971860 H 11 10 2 2.061621632908 111.54022397 286.34117391 H 11 10 2 2.065799561556 109.33811049 167.64935439 H 12 10 2 2.061111627670 112.64711429 338.35592310 H 12 10 2 2.059194028398 111.92788959 100.70517069 H 12 10 2 2.067149243253 108.88725907 219.39018128 H 13 2 1 2.068836642222 78.75803445 297.87211982 H 14 13 2 2.062406897858 112.15216248 325.29728929 H 14 13 2 2.065694054366 109.56872287 205.54715501 H 14 13 2 2.061117573077 111.68475445 86.68211567 H 15 13 2 2.061300206023 112.91847858 15.21439054 H 15 13 2 2.066981177287 108.98187009 134.40863573 H 15 13 2 2.060479325464 111.65671379 252.88658725 H 16 3 2 2.063856665296 104.42350350 190.35375594 H 17 16 3 2.060757203951 112.39860673 47.39452931 H 17 16 3 2.066485593932 108.89790529 166.37191629 H 17 16 3 2.063005204439 112.05927563 284.97571387 H 18 16 3 2.060905266547 112.48464382 280.54366085 H 18 16 3 2.066530838178 109.48876366 160.92535272 H 18 16 3 2.063458041695 111.30879987 41.86079358 H 19 3 2 2.064136741587 83.96745959 308.57288310 H 20 19 3 2.061100951607 112.77752910 25.51827641 H 20 19 3 2.063291591737 112.21529809 263.02589497 H 20 19 3 2.066694023383 108.94443569 144.48049931 H 21 19 3 2.062288562420 112.27328184 312.74983402 H 21 19 3 2.063707969678 111.58360029 74.18945516 H 21 19 3 2.065657460110 109.52392302 192.97541725 H 23 22 3 2.050055692504 120.15623384 36.23237863 H 24 23 22 2.047721483423 119.89084078 180.07804450 H 25 24 23 2.047333719141 120.18000915 180.08708485 H 26 25 24 2.047751393036 120.08549129 180.02904920 H 27 26 25 2.047688899267 118.45326660 179.95625226 H 4 1 2 2.068358220044 86.51625123 99.28353852 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type Fe : 17s11p7d1f contracted to 6s4p4d1f pattern {842111/6311/4111/1} Group 3 Type Cl : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 4 Type P : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 5 Type Si : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 6 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27Fe basis set group => 2 Atom 28Cl basis set group => 3 Atom 29P basis set group => 4 Atom 30Si basis set group => 5 Atom 31P basis set group => 4 Atom 32P basis set group => 4 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57H basis set group => 6 Atom 58H basis set group => 6 Atom 59H basis set group => 6 Atom 60H basis set group => 6 Atom 61H basis set group => 6 Atom 62H basis set group => 6 Atom 63H basis set group => 6 Atom 64H basis set group => 6 Atom 65H basis set group => 6 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 Atom 69H basis set group => 6 Atom 70H basis set group => 6 Atom 71H basis set group => 6 Atom 72H basis set group => 6 Atom 73H basis set group => 6 Atom 74H basis set group => 6 Atom 75H basis set group => 6 Atom 76H basis set group => 6 Atom 77H basis set group => 6 Atom 78H basis set group => 6 Atom 79H basis set group => 6 Atom 80H basis set group => 6 Atom 81H basis set group => 6 Atom 82H basis set group => 6 Atom 83H basis set group => 6 Atom 84H basis set group => 6 Atom 85H basis set group => 6 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 6 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 3 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 4 Type P : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 5 Type Si : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 6 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27Fe basis set group => 2 Atom 28Cl basis set group => 3 Atom 29P basis set group => 4 Atom 30Si basis set group => 5 Atom 31P basis set group => 4 Atom 32P basis set group => 4 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57H basis set group => 6 Atom 58H basis set group => 6 Atom 59H basis set group => 6 Atom 60H basis set group => 6 Atom 61H basis set group => 6 Atom 62H basis set group => 6 Atom 63H basis set group => 6 Atom 64H basis set group => 6 Atom 65H basis set group => 6 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 Atom 69H basis set group => 6 Atom 70H basis set group => 6 Atom 71H basis set group => 6 Atom 72H basis set group => 6 Atom 73H basis set group => 6 Atom 74H basis set group => 6 Atom 75H basis set group => 6 Atom 76H basis set group => 6 Atom 77H basis set group => 6 Atom 78H basis set group => 6 Atom 79H basis set group => 6 Atom 80H basis set group => 6 Atom 81H basis set group => 6 Atom 82H basis set group => 6 Atom 83H basis set group => 6 Atom 84H basis set group => 6 Atom 85H basis set group => 6 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 86 Number of basis functions ... 1385 Number of shells ... 589 Maximum angular momentum ... 3 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.300e-01 Scaling (regular/separated) ... 1.900e-01 4.600e-01 Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 2250 # of shells in Aux-J ... 778 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 589 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 173755 Shell pairs after pre-screening ... 103314 Total number of primitive shell pairs ... 530927 Primitive shell pairs kept ... 195754 la=0 lb=0: 31518 shell pairs la=1 lb=0: 32125 shell pairs la=1 lb=1: 8241 shell pairs la=2 lb=0: 13104 shell pairs la=2 lb=1: 6689 shell pairs la=2 lb=2: 1419 shell pairs la=3 lb=0: 5771 shell pairs la=3 lb=1: 2954 shell pairs la=3 lb=2: 1214 shell pairs la=3 lb=3: 279 shell pairs Calculating one electron integrals ... done ( 0.2 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 5880.029361696093 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.536e-06 Time for diagonalization ... 0.259 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.274 sec Total time needed ... 0.558 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 370857 Total number of batches ... 5843 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 55489 Total number of batches ... 481 Average number of points per batch ... 115 Average number of grid points per atom ... 645 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 98392 Total number of batches ... 819 Average number of points per batch ... 120 Average number of grid points per atom ... 1144 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 208103 Total number of batches ... 1671 Average number of points per batch ... 124 Average number of grid points per atom ... 2420 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 11.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 193.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... WB88 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.190000 Scaling of DF-GGA-X ScalDFX .... 0.350000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange .... 0.460000 Range separation parameter mu (erf(mu*r12)/r12) .... 0.330000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 2250 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... P3FeCl_B3LYP_Def2_TZVP_Solvent_HFC_CAM-B3LYP_solvent_M5_chi_frame Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 5 Number of Electrons NEL .... 316 Basis Dimension Dim .... 1385 Nuclear Repulsion ENuc .... 5880.0293616961 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 5.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 1.6 sec) Making the grid ... done ( 0.8 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.8 sec) promolecular density results # of electrons = 316.984063286 EX = -323.244620324 EC = -11.218506449 EX+EC = -334.463126773 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 4.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (P3FeCl_B3LYP_Def2_TZVP_Solvent_HFC_CAM-B3LYP_solvent_M5_chi_frame.en.tmp) **** Finished Guess after 6.4 sec Maximum memory used throughout the entire GUESS-calculation: 162.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 8.9300 Refrac ... 1.4242 Rsolv ... 1.3000 Surface type ... GAUSSIAN VDW Discretization scheme ... Constant charge density Threshold for H atoms ... 5.0000 (charges/Ang^2) Threshold for non-H atoms ... 5.0000 (charges/Ang^2) Epsilon function type ... CPCM Solvent: ... DICHLOROMETHANE SMD-CDS solvent descriptors: Soln ... 1.4242 Soln25 ... 1.4212 Sola ... 0.1000 Solb ... 0.0500 Solg ... 39.1500 Solc ... 0.0000 Solh ... 0.6670 Radii: Scheme ... Element-dependent radii Radius for C used is 3.4960 Bohr (= 1.8500 Ang.) Radius for Fe used is 3.6661 Bohr (= 1.9400 Ang.) Radius for Cl used is 4.4975 Bohr (= 2.3800 Ang.) Radius for P used is 4.0062 Bohr (= 2.1200 Ang.) Radius for Si used is 4.6676 Bohr (= 2.4700 Ang.) Radius for H used is 2.2677 Bohr (= 1.2000 Ang.) Calculating surface ... done! ( 0.0s) Cavity surface points ... 6442 Cavity Volume ... 4279.4773 Cavity Surface-area ... 2274.5280 Calculating surface distance matrix ... done! ( 0.4s) Performing Cholesky decomposition & store ... done! ( 1.2s) Overall time for CPCM initialization ... 1.6s ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -4097.2150899821335770 0.00e+00 3.44e-04 2.15e-02 8.47e-02 0.700 61.7 2 -4097.6346246765642718 -4.20e-01 2.59e-04 1.89e-02 4.79e-02 0.700 38.1 ***Turning on AO-DIIS*** 3 -4097.8410522880003555 -2.06e-01 1.51e-04 1.34e-02 2.64e-02 0.700 35.4 4 -4097.9637784428359737 -1.23e-01 3.36e-04 2.79e-02 2.25e-02 0.000 35.4 5 -4098.2356442738982878 -2.72e-01 6.17e-05 1.49e-02 9.96e-03 0.000 34.2 6 -4098.2399278570355818 -4.28e-03 3.90e-05 8.73e-03 5.10e-03 0.000 32.4 7 -4098.2420419876307278 -2.11e-03 3.27e-05 1.11e-02 5.34e-03 0.000 29.6 8 -4098.2429239195425907 -8.82e-04 1.39e-05 2.95e-03 3.47e-03 0.000 32.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 9 -4098.2432285120139568 -3.05e-04 1.10e-05 3.87e-03 1.70e-03 22.8 *** Restarting incremental Fock matrix formation *** 10 -4098.2433514655240288 -1.23e-04 4.36e-05 4.15e-03 1.56e-03 56.8 11 -4098.2433724059119413 -2.09e-05 3.70e-05 3.49e-03 6.53e-04 35.0 12 -4098.2433902529537590 -1.78e-05 3.25e-05 3.04e-03 1.99e-04 34.2 13 -4098.2433931939358445 -2.94e-06 1.23e-05 1.19e-03 2.06e-04 36.9 14 -4098.2433941109902662 -9.17e-07 2.40e-06 5.22e-04 1.97e-04 28.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 86.246 sec) Old exchange energy : -87.359979749 Eh New exchange energy : -87.359957430 Eh Exchange energy change after final integration : 0.000022319 Eh Total energy after final integration : -4098.243371792 Eh SMD CDS free energy correction energy : -8.92016 Kcal/mol Total Energy after SMD CDS correction = -4098.257586971 Eh **** ENERGY FILE WAS UPDATED (P3FeCl_B3LYP_Def2_TZVP_Solvent_HFC_CAM-B3LYP_solvent_M5_chi_frame.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -4098.25758697093261 Eh -111519.25847 eV Components: Nuclear Repulsion : 5880.02936169609347 Eh 160003.73336 eV Electronic Energy : -9978.17793002686267 Eh -271520.02529 eV One Electron Energy: -17318.12550767970970 Eh -471250.15296 eV Two Electron Energy: 7339.94757765284703 Eh 199730.12767 eV CPCM Dielectric : -0.09482578022052 Eh -2.58034 eV SMD CDS (Gcds) : -0.01421517926323 Eh -0.38681 eV Virial components: Potential Energy : -8185.14872670087243 Eh -222729.22019 eV Kinetic Energy : 4086.89113972993982 Eh 111209.96172 eV Virial Ratio : 2.00278119647732 DFT components: N(Alpha) : 160.000271374834 electrons N(Beta) : 156.000258340802 electrons N(Total) : 316.000529715636 electrons E(XC) : -253.427447038431 Eh CPCM Solvation Model Properties: Surface-charge : -1.08717491338201 Corrected charge : -1.00000000000000 Outlying charge corr. : 0.00030108096406 Eh 0.00819 eV Free-energy (cav+disp) : -0.01421517926323 Eh -0.38681 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.1705e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 5.2162e-04 Tolerance : 1.0000e-05 Last RMS-Density change ... 2.4012e-06 Tolerance : 1.0000e-06 Last DIIS Error ... 1.6962e-03 Tolerance : 1.0000e-06 Last Orbital Gradient ... 1.9696e-04 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.8941e-03 Tolerance : 5.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 6.014141 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.014141 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -256.181944 -6971.0651 1 1.0000 -101.540060 -2763.0455 2 1.0000 -77.156481 -2099.5346 3 1.0000 -77.156194 -2099.5268 4 1.0000 -77.154424 -2099.4786 5 1.0000 -66.193562 -1801.2184 6 1.0000 -30.150810 -820.4453 7 1.0000 -26.025592 -708.1924 8 1.0000 -25.998023 -707.4422 9 1.0000 -25.997509 -707.4282 10 1.0000 -10.269309 -279.4421 11 1.0000 -10.269271 -279.4411 12 1.0000 -10.269105 -279.4366 13 1.0000 -10.268070 -279.4084 14 1.0000 -10.267592 -279.3954 15 1.0000 -10.267235 -279.3857 16 1.0000 -10.260634 -279.2061 17 1.0000 -10.260210 -279.1945 18 1.0000 -10.258241 -279.1409 19 1.0000 -10.256739 -279.1001 20 1.0000 -10.256415 -279.0912 21 1.0000 -10.251790 -278.9654 22 1.0000 -10.247560 -278.8503 23 1.0000 -10.247466 -278.8477 24 1.0000 -10.247255 -278.8420 25 1.0000 -10.241411 -278.6830 26 1.0000 -10.241302 -278.6800 27 1.0000 -10.241188 -278.6769 28 1.0000 -10.240958 -278.6706 29 1.0000 -10.240377 -278.6548 30 1.0000 -10.240219 -278.6505 31 1.0000 -10.240164 -278.6490 32 1.0000 -10.239748 -278.6377 33 1.0000 -10.239348 -278.6268 34 1.0000 -10.238993 -278.6172 35 1.0000 -10.238859 -278.6135 36 1.0000 -10.238705 -278.6093 37 1.0000 -9.474101 -257.8034 38 1.0000 -7.232214 -196.7986 39 1.0000 -7.230590 -196.7544 40 1.0000 -7.230503 -196.7520 41 1.0000 -6.642426 -180.7496 42 1.0000 -6.642185 -180.7430 43 1.0000 -6.640154 -180.6878 44 1.0000 -5.355609 -145.7335 45 1.0000 -4.803934 -130.7217 46 1.0000 -4.803674 -130.7146 47 1.0000 -4.803465 -130.7089 48 1.0000 -4.803250 -130.7031 49 1.0000 -4.802164 -130.6735 50 1.0000 -4.801931 -130.6672 51 1.0000 -4.801686 -130.6605 52 1.0000 -4.801239 -130.6483 53 1.0000 -4.799851 -130.6106 54 1.0000 -3.714035 -101.0640 55 1.0000 -3.713883 -101.0599 56 1.0000 -3.713669 -101.0541 57 1.0000 -3.642231 -99.1102 58 1.0000 -2.457020 -66.8589 59 1.0000 -2.399914 -65.3050 60 1.0000 -2.399054 -65.2816 61 1.0000 -0.949363 -25.8335 62 1.0000 -0.906379 -24.6638 63 1.0000 -0.902881 -24.5687 64 1.0000 -0.901261 -24.5245 65 1.0000 -0.876308 -23.8455 66 1.0000 -0.875780 -23.8312 67 1.0000 -0.873784 -23.7769 68 1.0000 -0.845683 -23.0122 69 1.0000 -0.845004 -22.9937 70 1.0000 -0.837661 -22.7939 71 1.0000 -0.823467 -22.4077 72 1.0000 -0.805568 -21.9206 73 1.0000 -0.805391 -21.9158 74 1.0000 -0.777287 -21.1510 75 1.0000 -0.775914 -21.1137 76 1.0000 -0.774961 -21.0878 77 1.0000 -0.771067 -20.9818 78 1.0000 -0.769083 -20.9278 79 1.0000 -0.767955 -20.8971 80 1.0000 -0.723568 -19.6893 81 1.0000 -0.710920 -19.3451 82 1.0000 -0.710843 -19.3430 83 1.0000 -0.686744 -18.6873 84 1.0000 -0.683238 -18.5919 85 1.0000 -0.675748 -18.3880 86 1.0000 -0.673415 -18.3246 87 1.0000 -0.670023 -18.2322 88 1.0000 -0.620055 -16.8725 89 1.0000 -0.608684 -16.5631 90 1.0000 -0.605216 -16.4688 91 1.0000 -0.600374 -16.3370 92 1.0000 -0.564617 -15.3640 93 1.0000 -0.553823 -15.0703 94 1.0000 -0.547400 -14.8955 95 1.0000 -0.543790 -14.7973 96 1.0000 -0.537025 -14.6132 97 1.0000 -0.535359 -14.5678 98 1.0000 -0.527618 -14.3572 99 1.0000 -0.526866 -14.3367 100 1.0000 -0.524712 -14.2781 101 1.0000 -0.516212 -14.0468 102 1.0000 -0.515772 -14.0349 103 1.0000 -0.514991 -14.0136 104 1.0000 -0.510166 -13.8823 105 1.0000 -0.509034 -13.8515 106 1.0000 -0.508553 -13.8384 107 1.0000 -0.500321 -13.6144 108 1.0000 -0.498499 -13.5649 109 1.0000 -0.494910 -13.4672 110 1.0000 -0.490417 -13.3449 111 1.0000 -0.488968 -13.3055 112 1.0000 -0.486631 -13.2419 113 1.0000 -0.481856 -13.1120 114 1.0000 -0.476301 -12.9608 115 1.0000 -0.473649 -12.8886 116 1.0000 -0.471838 -12.8394 117 1.0000 -0.470238 -12.7958 118 1.0000 -0.469460 -12.7747 119 1.0000 -0.468776 -12.7560 120 1.0000 -0.462005 -12.5718 121 1.0000 -0.460501 -12.5309 122 1.0000 -0.459912 -12.5148 123 1.0000 -0.457676 -12.4540 124 1.0000 -0.453818 -12.3490 125 1.0000 -0.453377 -12.3370 126 1.0000 -0.444310 -12.0903 127 1.0000 -0.443718 -12.0742 128 1.0000 -0.440055 -11.9745 129 1.0000 -0.431321 -11.7368 130 1.0000 -0.429758 -11.6943 131 1.0000 -0.428085 -11.6488 132 1.0000 -0.425094 -11.5674 133 1.0000 -0.422828 -11.5057 134 1.0000 -0.419575 -11.4172 135 1.0000 -0.418225 -11.3805 136 1.0000 -0.418096 -11.3770 137 1.0000 -0.416526 -11.3342 138 1.0000 -0.415342 -11.3020 139 1.0000 -0.414940 -11.2911 140 1.0000 -0.414340 -11.2748 141 1.0000 -0.412497 -11.2246 142 1.0000 -0.408718 -11.1218 143 1.0000 -0.405745 -11.0409 144 1.0000 -0.402747 -10.9593 145 1.0000 -0.398345 -10.8395 146 1.0000 -0.397429 -10.8146 147 1.0000 -0.384482 -10.4623 148 1.0000 -0.379923 -10.3382 149 1.0000 -0.367075 -9.9886 150 1.0000 -0.362328 -9.8594 151 1.0000 -0.361575 -9.8390 152 1.0000 -0.356454 -9.6996 153 1.0000 -0.355522 -9.6743 154 1.0000 -0.353033 -9.6065 155 1.0000 -0.340454 -9.2642 156 1.0000 -0.323873 -8.8130 157 1.0000 -0.320674 -8.7260 158 1.0000 -0.288126 -7.8403 159 1.0000 -0.283999 -7.7280 160 0.0000 0.006837 0.1860 161 0.0000 0.018718 0.5093 162 0.0000 0.041583 1.1315 163 0.0000 0.046607 1.2682 164 0.0000 0.049856 1.3566 165 0.0000 0.053807 1.4642 166 0.0000 0.058448 1.5904 167 0.0000 0.064498 1.7551 168 0.0000 0.072428 1.9709 169 0.0000 0.074375 2.0239 170 0.0000 0.079276 2.1572 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -256.180445 -6971.0243 1 1.0000 -101.539214 -2763.0225 2 1.0000 -77.156240 -2099.5280 3 1.0000 -77.155945 -2099.5200 4 1.0000 -77.154119 -2099.4703 5 1.0000 -66.193550 -1801.2181 6 1.0000 -30.076937 -818.4351 7 1.0000 -25.954199 -706.2497 8 1.0000 -25.941683 -705.9091 9 1.0000 -25.941281 -705.8981 10 1.0000 -10.269217 -279.4396 11 1.0000 -10.269174 -279.4384 12 1.0000 -10.268963 -279.4327 13 1.0000 -10.268048 -279.4078 14 1.0000 -10.267443 -279.3913 15 1.0000 -10.267150 -279.3833 16 1.0000 -10.260634 -279.2060 17 1.0000 -10.260208 -279.1945 18 1.0000 -10.258241 -279.1409 19 1.0000 -10.256738 -279.1000 20 1.0000 -10.256414 -279.0912 21 1.0000 -10.251790 -278.9654 22 1.0000 -10.247495 -278.8485 23 1.0000 -10.247370 -278.8451 24 1.0000 -10.247220 -278.8410 25 1.0000 -10.241375 -278.6820 26 1.0000 -10.241302 -278.6800 27 1.0000 -10.241170 -278.6764 28 1.0000 -10.240914 -278.6694 29 1.0000 -10.240341 -278.6538 30 1.0000 -10.240182 -278.6495 31 1.0000 -10.240161 -278.6490 32 1.0000 -10.239690 -278.6361 33 1.0000 -10.239330 -278.6263 34 1.0000 -10.238973 -278.6166 35 1.0000 -10.238803 -278.6120 36 1.0000 -10.238710 -278.6095 37 1.0000 -9.473315 -257.7820 38 1.0000 -7.231334 -196.7746 39 1.0000 -7.229263 -196.7182 40 1.0000 -7.229208 -196.7167 41 1.0000 -6.642136 -180.7417 42 1.0000 -6.641890 -180.7350 43 1.0000 -6.639801 -180.6782 44 1.0000 -5.355593 -145.7331 45 1.0000 -4.803719 -130.7158 46 1.0000 -4.803460 -130.7088 47 1.0000 -4.803285 -130.7040 48 1.0000 -4.803073 -130.6983 49 1.0000 -4.801597 -130.6581 50 1.0000 -4.801426 -130.6535 51 1.0000 -4.801330 -130.6508 52 1.0000 -4.801001 -130.6419 53 1.0000 -4.799149 -130.5915 54 1.0000 -3.714015 -101.0635 55 1.0000 -3.713862 -101.0593 56 1.0000 -3.713659 -101.0538 57 1.0000 -3.464271 -94.2676 58 1.0000 -2.233171 -60.7677 59 1.0000 -2.225768 -60.5662 60 1.0000 -2.225485 -60.5585 61 1.0000 -0.949361 -25.8334 62 1.0000 -0.905907 -24.6510 63 1.0000 -0.902446 -24.5568 64 1.0000 -0.900872 -24.5140 65 1.0000 -0.876103 -23.8400 66 1.0000 -0.875608 -23.8265 67 1.0000 -0.873632 -23.7727 68 1.0000 -0.844912 -22.9912 69 1.0000 -0.839918 -22.8553 70 1.0000 -0.837656 -22.7938 71 1.0000 -0.823210 -22.4007 72 1.0000 -0.805106 -21.9080 73 1.0000 -0.805010 -21.9054 74 1.0000 -0.777119 -21.1465 75 1.0000 -0.775765 -21.1096 76 1.0000 -0.774816 -21.0838 77 1.0000 -0.771002 -20.9800 78 1.0000 -0.768972 -20.9248 79 1.0000 -0.767878 -20.8950 80 1.0000 -0.722716 -19.6661 81 1.0000 -0.710246 -19.3268 82 1.0000 -0.710162 -19.3245 83 1.0000 -0.686718 -18.6865 84 1.0000 -0.683202 -18.5909 85 1.0000 -0.675521 -18.3819 86 1.0000 -0.673148 -18.3173 87 1.0000 -0.669817 -18.2266 88 1.0000 -0.619383 -16.8543 89 1.0000 -0.607526 -16.5316 90 1.0000 -0.604053 -16.4371 91 1.0000 -0.599825 -16.3221 92 1.0000 -0.563587 -15.3360 93 1.0000 -0.553274 -15.0554 94 1.0000 -0.546636 -14.8747 95 1.0000 -0.542975 -14.7751 96 1.0000 -0.536682 -14.6039 97 1.0000 -0.535119 -14.5613 98 1.0000 -0.527379 -14.3507 99 1.0000 -0.526398 -14.3240 100 1.0000 -0.524449 -14.2710 101 1.0000 -0.515689 -14.0326 102 1.0000 -0.515005 -14.0140 103 1.0000 -0.514483 -13.9998 104 1.0000 -0.509715 -13.8701 105 1.0000 -0.506666 -13.7871 106 1.0000 -0.506065 -13.7707 107 1.0000 -0.499690 -13.5973 108 1.0000 -0.497983 -13.5508 109 1.0000 -0.494442 -13.4545 110 1.0000 -0.489655 -13.3242 111 1.0000 -0.488334 -13.2882 112 1.0000 -0.485805 -13.2194 113 1.0000 -0.481392 -13.0993 114 1.0000 -0.474723 -12.9179 115 1.0000 -0.471381 -12.8269 116 1.0000 -0.470239 -12.7959 117 1.0000 -0.469930 -12.7874 118 1.0000 -0.468819 -12.7572 119 1.0000 -0.460798 -12.5389 120 1.0000 -0.457859 -12.4590 121 1.0000 -0.454102 -12.3567 122 1.0000 -0.453629 -12.3439 123 1.0000 -0.444251 -12.0887 124 1.0000 -0.443657 -12.0725 125 1.0000 -0.431062 -11.7298 126 1.0000 -0.429677 -11.6921 127 1.0000 -0.428834 -11.6692 128 1.0000 -0.424336 -11.5468 129 1.0000 -0.423677 -11.5288 130 1.0000 -0.421079 -11.4582 131 1.0000 -0.418387 -11.3849 132 1.0000 -0.418134 -11.3780 133 1.0000 -0.416374 -11.3301 134 1.0000 -0.415265 -11.2999 135 1.0000 -0.414930 -11.2908 136 1.0000 -0.414269 -11.2728 137 1.0000 -0.412681 -11.2296 138 1.0000 -0.408617 -11.1190 139 1.0000 -0.404840 -11.0163 140 1.0000 -0.404076 -10.9955 141 1.0000 -0.402200 -10.9444 142 1.0000 -0.385875 -10.5002 143 1.0000 -0.382488 -10.4080 144 1.0000 -0.367665 -10.0047 145 1.0000 -0.362805 -9.8724 146 1.0000 -0.361951 -9.8492 147 1.0000 -0.359795 -9.7905 148 1.0000 -0.358148 -9.7457 149 1.0000 -0.355583 -9.6759 150 1.0000 -0.354335 -9.6419 151 1.0000 -0.324772 -8.8375 152 1.0000 -0.323051 -8.7907 153 1.0000 -0.319448 -8.6926 154 1.0000 -0.316376 -8.6090 155 1.0000 -0.303868 -8.2687 156 0.0000 -0.037454 -1.0192 157 0.0000 -0.033455 -0.9104 158 0.0000 -0.015662 -0.4262 159 0.0000 0.001772 0.0482 160 0.0000 0.007713 0.2099 161 0.0000 0.018795 0.5114 162 0.0000 0.048567 1.3216 163 0.0000 0.058681 1.5968 164 0.0000 0.059316 1.6141 165 0.0000 0.062494 1.7005 166 0.0000 0.068081 1.8526 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.480136 0.003003 1 C : -0.471755 0.001709 2 C : -0.466834 0.002373 3 C : -0.092063 0.004461 4 C : -0.431167 0.000395 5 C : -0.405793 0.001616 6 C : -0.088029 0.001675 7 C : -0.433567 0.001529 8 C : -0.422949 0.000902 9 C : -0.089264 0.006156 10 C : -0.426174 0.000784 11 C : -0.408030 0.001813 12 C : -0.065322 0.005880 13 C : -0.434596 0.000682 14 C : -0.424712 0.001203 15 C : -0.048997 0.005683 16 C : -0.450315 -0.000091 17 C : -0.443297 0.003439 18 C : -0.098884 0.004382 19 C : -0.414512 0.001343 20 C : -0.436587 0.001510 21 C : -0.017348 0.000275 22 C : -0.216577 0.000073 23 C : -0.197343 0.000043 24 C : -0.136243 -0.000035 25 C : -0.197915 -0.000005 26 C : -0.175757 -0.000022 27 Fe: 0.382855 3.740275 28 Cl: -0.540549 0.101331 29 P : 0.278632 0.030520 30 Si: 0.452969 0.004152 31 P : 0.274432 0.033384 32 P : 0.258677 0.029970 33 H : 0.191162 -0.000038 34 H : 0.182874 0.002022 35 H : 0.184498 0.001201 36 H : 0.186202 0.000002 37 H : 0.189283 -0.000048 38 H : 0.179944 0.002173 39 H : 0.137490 -0.000083 40 H : 0.145629 -0.000104 41 H : 0.140444 0.000022 42 H : 0.143655 -0.000073 43 H : 0.143455 0.000804 44 H : 0.138144 0.000002 45 H : 0.122018 -0.000201 46 H : 0.139204 -0.000314 47 H : 0.144523 -0.000081 48 H : 0.149111 -0.000022 49 H : 0.143631 -0.000051 50 H : 0.147363 0.000611 51 H : 0.140992 -0.000014 52 H : 0.134272 -0.000456 53 H : 0.136799 -0.000048 54 H : 0.141328 0.000030 55 H : 0.147406 -0.000084 56 H : 0.145117 -0.000042 57 H : 0.138939 -0.000025 58 H : 0.144576 0.000958 59 H : 0.112475 -0.000218 60 H : 0.137445 0.001641 61 H : 0.146124 -0.000017 62 H : 0.149109 0.000049 63 H : 0.145173 -0.000006 64 H : 0.147654 0.000785 65 H : 0.141266 0.000000 66 H : 0.123774 0.001463 67 H : 0.154033 0.000013 68 H : 0.150206 0.000215 69 H : 0.142294 0.000175 70 H : 0.148415 -0.000403 71 H : 0.144548 0.000025 72 H : 0.137121 -0.000376 73 H : 0.119326 -0.000055 74 H : 0.141363 -0.000029 75 H : 0.141351 -0.000074 76 H : 0.146332 0.000709 77 H : 0.138714 -0.000034 78 H : 0.151987 0.000066 79 H : 0.148820 -0.000050 80 H : 0.165307 0.000007 81 H : 0.162750 0.000001 82 H : 0.167220 0.000004 83 H : 0.162610 -0.000001 84 H : 0.171068 -0.000007 85 H : 0.132606 -0.000435 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.231527 s : 3.231527 pz : 0.994812 p : 3.203530 px : 1.126382 py : 1.082337 dz2 : 0.009896 d : 0.042943 dxz : 0.013726 dyz : 0.006183 dx2y2 : 0.008206 dxy : 0.004932 f0 : 0.000480 f : 0.002135 f+1 : 0.000494 f-1 : 0.000370 f+2 : 0.000089 f-2 : 0.000104 f+3 : 0.000099 f-3 : 0.000500 1 C s : 3.224232 s : 3.224232 pz : 0.986651 p : 3.203064 px : 1.086631 py : 1.129782 dz2 : 0.009582 d : 0.042333 dxz : 0.007337 dyz : 0.011821 dx2y2 : 0.004480 dxy : 0.009114 f0 : 0.000470 f : 0.002126 f+1 : 0.000505 f-1 : 0.000358 f+2 : 0.000165 f-2 : 0.000032 f+3 : 0.000120 f-3 : 0.000477 2 C s : 3.227909 s : 3.227909 pz : 0.974295 p : 3.194488 px : 1.112848 py : 1.107346 dz2 : 0.009813 d : 0.042331 dxz : 0.008008 dyz : 0.011339 dx2y2 : 0.006811 dxy : 0.006360 f0 : 0.000534 f : 0.002105 f+1 : 0.000269 f-1 : 0.000554 f+2 : 0.000070 f-2 : 0.000095 f+3 : 0.000131 f-3 : 0.000452 3 C s : 3.154698 s : 3.154698 pz : 0.912991 p : 2.811339 px : 0.945289 py : 0.953059 dz2 : 0.033092 d : 0.119784 dxz : 0.022639 dyz : 0.023086 dx2y2 : 0.012763 dxy : 0.028204 f0 : 0.001039 f : 0.006242 f+1 : 0.001591 f-1 : 0.000977 f+2 : 0.000603 f-2 : 0.000860 f+3 : 0.000665 f-3 : 0.000506 4 C s : 3.322721 s : 3.322721 pz : 0.914229 p : 3.052010 px : 1.052705 py : 1.085076 dz2 : 0.009262 d : 0.052802 dxz : 0.014360 dyz : 0.014380 dx2y2 : 0.003319 dxy : 0.011482 f0 : 0.001002 f : 0.003633 f+1 : 0.000885 f-1 : 0.000552 f+2 : 0.000150 f-2 : 0.000413 f+3 : 0.000223 f-3 : 0.000408 5 C s : 3.308387 s : 3.308387 pz : 1.015364 p : 3.040776 px : 0.967649 py : 1.057763 dz2 : 0.017218 d : 0.053051 dxz : 0.005861 dyz : 0.005104 dx2y2 : 0.010105 dxy : 0.014764 f0 : 0.000598 f : 0.003579 f+1 : 0.000966 f-1 : 0.000101 f+2 : 0.000335 f-2 : 0.000477 f+3 : 0.000451 f-3 : 0.000651 6 C s : 3.158234 s : 3.158234 pz : 0.930291 p : 2.805805 px : 0.937773 py : 0.937741 dz2 : 0.023589 d : 0.117738 dxz : 0.031044 dyz : 0.019943 dx2y2 : 0.015851 dxy : 0.027311 f0 : 0.001152 f : 0.006251 f+1 : 0.001308 f-1 : 0.000557 f+2 : 0.000667 f-2 : 0.001193 f+3 : 0.000671 f-3 : 0.000703 7 C s : 3.320039 s : 3.320039 pz : 0.927296 p : 3.057040 px : 1.077194 py : 1.052550 dz2 : 0.010522 d : 0.052849 dxz : 0.018770 dyz : 0.009208 dx2y2 : 0.006580 dxy : 0.007768 f0 : 0.000863 f : 0.003640 f+1 : 0.000459 f-1 : 0.000633 f+2 : 0.000593 f-2 : 0.000648 f+3 : 0.000406 f-3 : 0.000039 8 C s : 3.320935 s : 3.320935 pz : 1.027477 p : 3.044541 px : 0.927103 py : 1.089962 dz2 : 0.012417 d : 0.053873 dxz : 0.009191 dyz : 0.007057 dx2y2 : 0.007477 dxy : 0.017732 f0 : 0.000252 f : 0.003600 f+1 : 0.000722 f-1 : 0.000392 f+2 : 0.000589 f-2 : 0.000607 f+3 : 0.000522 f-3 : 0.000516 9 C s : 3.151838 s : 3.151838 pz : 0.917700 p : 2.810650 px : 1.002526 py : 0.890425 dz2 : 0.035170 d : 0.120519 dxz : 0.016827 dyz : 0.027664 dx2y2 : 0.017507 dxy : 0.023351 f0 : 0.001145 f : 0.006256 f+1 : 0.000798 f-1 : 0.001603 f+2 : 0.000714 f-2 : 0.000931 f+3 : 0.000598 f-3 : 0.000469 10 C s : 3.317185 s : 3.317185 pz : 0.921059 p : 3.052735 px : 1.068180 py : 1.063496 dz2 : 0.010676 d : 0.052619 dxz : 0.009870 dyz : 0.016275 dx2y2 : 0.006078 dxy : 0.009720 f0 : 0.000886 f : 0.003634 f+1 : 0.000540 f-1 : 0.000918 f+2 : 0.000375 f-2 : 0.000292 f+3 : 0.000180 f-3 : 0.000445 11 C s : 3.311661 s : 3.311661 pz : 0.998878 p : 3.039789 px : 1.072778 py : 0.968133 dz2 : 0.017450 d : 0.052998 dxz : 0.005666 dyz : 0.006161 dx2y2 : 0.005618 dxy : 0.018103 f0 : 0.000532 f : 0.003582 f+1 : 0.000142 f-1 : 0.001083 f+2 : 0.000234 f-2 : 0.000625 f+3 : 0.000364 f-3 : 0.000601 12 C s : 3.147312 s : 3.147312 pz : 0.920267 p : 2.792895 px : 0.892311 py : 0.980317 dz2 : 0.027348 d : 0.118850 dxz : 0.020759 dyz : 0.028711 dx2y2 : 0.028132 dxy : 0.013899 f0 : 0.001253 f : 0.006265 f+1 : 0.000712 f-1 : 0.001160 f+2 : 0.001252 f-2 : 0.000707 f+3 : 0.000602 f-3 : 0.000579 13 C s : 3.324713 s : 3.324713 pz : 0.923385 p : 3.053902 px : 1.049577 py : 1.080940 dz2 : 0.009957 d : 0.052351 dxz : 0.007211 dyz : 0.020851 dx2y2 : 0.012188 dxy : 0.002144 f0 : 0.000842 f : 0.003630 f+1 : 0.000643 f-1 : 0.000516 f+2 : 0.000845 f-2 : 0.000328 f+3 : 0.000378 f-3 : 0.000078 14 C s : 3.319103 s : 3.319103 pz : 1.011050 p : 3.048359 px : 1.068965 py : 0.968344 dz2 : 0.014930 d : 0.053657 dxz : 0.007457 dyz : 0.006538 dx2y2 : 0.019358 dxy : 0.005374 f0 : 0.000344 f : 0.003593 f+1 : 0.000556 f-1 : 0.000551 f+2 : 0.000943 f-2 : 0.000285 f+3 : 0.000459 f-3 : 0.000455 15 C s : 3.159599 s : 3.159599 pz : 0.904053 p : 2.767656 px : 0.879274 py : 0.984329 dz2 : 0.030644 d : 0.115484 dxz : 0.027455 dyz : 0.018663 dx2y2 : 0.027680 dxy : 0.011042 f0 : 0.001107 f : 0.006257 f+1 : 0.001606 f-1 : 0.001130 f+2 : 0.000704 f-2 : 0.000405 f+3 : 0.000589 f-3 : 0.000716 16 C s : 3.330435 s : 3.330435 pz : 1.026866 p : 3.061123 px : 1.001788 py : 1.032469 dz2 : 0.018834 d : 0.055073 dxz : 0.006337 dyz : 0.004186 dx2y2 : 0.019936 dxy : 0.005780 f0 : 0.000697 f : 0.003685 f+1 : 0.000572 f-1 : 0.000499 f+2 : 0.000522 f-2 : 0.000192 f+3 : 0.000416 f-3 : 0.000787 17 C s : 3.318588 s : 3.318588 pz : 0.906563 p : 3.067016 px : 1.094798 py : 1.065655 dz2 : 0.009120 d : 0.054030 dxz : 0.016632 dyz : 0.014678 dx2y2 : 0.010198 dxy : 0.003402 f0 : 0.001112 f : 0.003664 f+1 : 0.000825 f-1 : 0.000835 f+2 : 0.000124 f-2 : 0.000065 f+3 : 0.000039 f-3 : 0.000664 18 C s : 3.161946 s : 3.161946 pz : 0.916477 p : 2.813622 px : 1.000953 py : 0.896192 dz2 : 0.029762 d : 0.117040 dxz : 0.021991 dyz : 0.024904 dx2y2 : 0.019791 dxy : 0.020591 f0 : 0.001321 f : 0.006276 f+1 : 0.000777 f-1 : 0.001335 f+2 : 0.000775 f-2 : 0.000834 f+3 : 0.000623 f-3 : 0.000611 19 C s : 3.319291 s : 3.319291 pz : 1.006667 p : 3.037923 px : 1.044936 py : 0.986320 dz2 : 0.018158 d : 0.053711 dxz : 0.003676 dyz : 0.005954 dx2y2 : 0.011409 dxy : 0.014514 f0 : 0.000586 f : 0.003588 f+1 : 0.000146 f-1 : 0.000998 f+2 : 0.000332 f-2 : 0.000427 f+3 : 0.000604 f-3 : 0.000495 20 C s : 3.321486 s : 3.321486 pz : 0.911658 p : 3.058437 px : 1.085668 py : 1.061111 dz2 : 0.009582 d : 0.053010 dxz : 0.015936 dyz : 0.013037 dx2y2 : 0.004329 dxy : 0.010125 f0 : 0.000943 f : 0.003655 f+1 : 0.000569 f-1 : 0.000835 f+2 : 0.000221 f-2 : 0.000514 f+3 : 0.000444 f-3 : 0.000130 21 C s : 3.290500 s : 3.290500 pz : 0.912556 p : 2.627054 px : 0.823701 py : 0.890798 dz2 : 0.024505 d : 0.092956 dxz : 0.018907 dyz : 0.012472 dx2y2 : 0.020817 dxy : 0.016255 f0 : 0.000558 f : 0.006837 f+1 : 0.001571 f-1 : 0.000746 f+2 : 0.001043 f-2 : 0.000976 f+3 : 0.001372 f-3 : 0.000570 22 C s : 3.235525 s : 3.235525 pz : 0.951350 p : 2.888107 px : 0.967394 py : 0.969363 dz2 : 0.017493 d : 0.085708 dxz : 0.028822 dyz : 0.022183 dx2y2 : 0.008145 dxy : 0.009065 f0 : 0.000997 f : 0.007238 f+1 : 0.002010 f-1 : 0.001515 f+2 : 0.000530 f-2 : 0.000752 f+3 : 0.000821 f-3 : 0.000614 23 C s : 3.261319 s : 3.261319 pz : 0.919119 p : 2.850541 px : 0.971108 py : 0.960313 dz2 : 0.015480 d : 0.078434 dxz : 0.025548 dyz : 0.019734 dx2y2 : 0.009879 dxy : 0.007794 f0 : 0.000915 f : 0.007050 f+1 : 0.001845 f-1 : 0.001524 f+2 : 0.000515 f-2 : 0.000666 f+3 : 0.000985 f-3 : 0.000601 24 C s : 3.222230 s : 3.222230 pz : 0.994257 p : 2.828714 px : 0.901304 py : 0.933153 dz2 : 0.023225 d : 0.078265 dxz : 0.013107 dyz : 0.008139 dx2y2 : 0.019497 dxy : 0.014298 f0 : 0.001039 f : 0.007035 f+1 : 0.001435 f-1 : 0.000602 f+2 : 0.001001 f-2 : 0.000859 f+3 : 0.001486 f-3 : 0.000612 25 C s : 3.263857 s : 3.263857 pz : 0.910834 p : 2.848417 px : 0.967996 py : 0.969586 dz2 : 0.016740 d : 0.078598 dxz : 0.024701 dyz : 0.020076 dx2y2 : 0.008275 dxy : 0.008806 f0 : 0.000939 f : 0.007043 f+1 : 0.001894 f-1 : 0.001466 f+2 : 0.000487 f-2 : 0.000731 f+3 : 0.000914 f-3 : 0.000611 26 C s : 3.213521 s : 3.213521 pz : 0.938202 p : 2.868715 px : 0.973939 py : 0.956573 dz2 : 0.016869 d : 0.086319 dxz : 0.029350 dyz : 0.022464 dx2y2 : 0.009890 dxy : 0.007745 f0 : 0.000959 f : 0.007203 f+1 : 0.001928 f-1 : 0.001570 f+2 : 0.000540 f-2 : 0.000700 f+3 : 0.000898 f-3 : 0.000608 27 Fes : 6.520725 s : 6.520725 pz : 4.234766 p : 12.746313 px : 4.258575 py : 4.252972 dz2 : 1.071349 d : 6.349670 dxz : 1.125362 dyz : 1.368417 dx2y2 : 1.109592 dxy : 1.674950 f0 : 0.000141 f : 0.000437 f+1 : 0.000062 f-1 : 0.000051 f+2 : 0.000056 f-2 : 0.000055 f+3 : 0.000046 f-3 : 0.000027 28 Cls : 5.909429 s : 5.909429 pz : 3.756218 p : 11.612885 px : 3.925189 py : 3.931478 dz2 : 0.007806 d : 0.017063 dxz : 0.004075 dyz : 0.004439 dx2y2 : 0.000255 dxy : 0.000488 f0 : 0.000575 f : 0.001172 f+1 : 0.000253 f-1 : 0.000276 f+2 : 0.000021 f-2 : 0.000044 f+3 : 0.000000 f-3 : 0.000003 29 P s : 5.564021 s : 5.564021 pz : 2.936222 p : 8.802841 px : 2.881941 py : 2.984677 dz2 : 0.077435 d : 0.322356 dxz : 0.053696 dyz : 0.055533 dx2y2 : 0.069652 dxy : 0.066040 f0 : 0.005771 f : 0.032151 f+1 : 0.005577 f-1 : 0.004959 f+2 : 0.002649 f-2 : 0.002778 f+3 : 0.004991 f-3 : 0.005427 30 Sis : 5.233965 s : 5.233965 pz : 2.601631 p : 7.743257 px : 2.567296 py : 2.574330 dz2 : 0.121712 d : 0.499363 dxz : 0.084480 dyz : 0.078795 dx2y2 : 0.110458 dxy : 0.103919 f0 : 0.010285 f : 0.070445 f+1 : 0.010537 f-1 : 0.010295 f+2 : 0.008471 f-2 : 0.008402 f+3 : 0.014515 f-3 : 0.007940 31 P s : 5.555365 s : 5.555365 pz : 2.909307 p : 8.803639 px : 3.059964 py : 2.834368 dz2 : 0.078553 d : 0.333867 dxz : 0.057022 dyz : 0.055621 dx2y2 : 0.051754 dxy : 0.090917 f0 : 0.005977 f : 0.032696 f+1 : 0.004462 f-1 : 0.005461 f+2 : 0.002577 f-2 : 0.003788 f+3 : 0.004365 f-3 : 0.006066 32 P s : 5.555619 s : 5.555619 pz : 2.961127 p : 8.817185 px : 2.851386 py : 3.004672 dz2 : 0.077812 d : 0.335852 dxz : 0.052199 dyz : 0.061956 dx2y2 : 0.083872 dxy : 0.060012 f0 : 0.005841 f : 0.032668 f+1 : 0.005285 f-1 : 0.004410 f+2 : 0.003778 f-2 : 0.002600 f+3 : 0.004523 f-3 : 0.006228 33 H s : 0.784754 s : 0.784754 pz : 0.005182 p : 0.024084 px : 0.005681 py : 0.013222 34 H s : 0.792950 s : 0.792950 pz : 0.008153 p : 0.024176 px : 0.010324 py : 0.005698 35 H s : 0.791158 s : 0.791158 pz : 0.008823 p : 0.024343 px : 0.008227 py : 0.007293 36 H s : 0.789755 s : 0.789755 pz : 0.005178 p : 0.024044 px : 0.010881 py : 0.007985 37 H s : 0.786187 s : 0.786187 pz : 0.005299 p : 0.024530 px : 0.011726 py : 0.007505 38 H s : 0.795910 s : 0.795910 pz : 0.008269 p : 0.024146 px : 0.005415 py : 0.010462 39 H s : 0.841181 s : 0.841181 pz : 0.007697 p : 0.021329 px : 0.008444 py : 0.005188 40 H s : 0.833583 s : 0.833583 pz : 0.005319 p : 0.020788 px : 0.005031 py : 0.010438 41 H s : 0.838356 s : 0.838356 pz : 0.004063 p : 0.021199 px : 0.009397 py : 0.007739 42 H s : 0.834937 s : 0.834937 pz : 0.012186 p : 0.021408 px : 0.004779 py : 0.004442 43 H s : 0.835758 s : 0.835758 pz : 0.004891 p : 0.020787 px : 0.004924 py : 0.010973 44 H s : 0.840356 s : 0.840356 pz : 0.004154 p : 0.021500 px : 0.010042 py : 0.007304 45 H s : 0.854879 s : 0.854879 pz : 0.007017 p : 0.023104 px : 0.007731 py : 0.008356 46 H s : 0.839502 s : 0.839502 pz : 0.006613 p : 0.021294 px : 0.010268 py : 0.004414 47 H s : 0.834745 s : 0.834745 pz : 0.004035 p : 0.020732 px : 0.005560 py : 0.011137 48 H s : 0.829539 s : 0.829539 pz : 0.007130 p : 0.021350 px : 0.007620 py : 0.006599 49 H s : 0.834978 s : 0.834978 pz : 0.011179 p : 0.021391 px : 0.004241 py : 0.005970 50 H s : 0.831830 s : 0.831830 pz : 0.004472 p : 0.020807 px : 0.005475 py : 0.010859 51 H s : 0.837718 s : 0.837718 pz : 0.006418 p : 0.021290 px : 0.008286 py : 0.006586 52 H s : 0.842665 s : 0.842665 pz : 0.004307 p : 0.023063 px : 0.013302 py : 0.005453 53 H s : 0.842038 s : 0.842038 pz : 0.008438 p : 0.021163 px : 0.004174 py : 0.008551 54 H s : 0.837465 s : 0.837465 pz : 0.004023 p : 0.021207 px : 0.011524 py : 0.005660 55 H s : 0.831784 s : 0.831784 pz : 0.004936 p : 0.020810 px : 0.007396 py : 0.008478 56 H s : 0.833548 s : 0.833548 pz : 0.011841 p : 0.021335 px : 0.004683 py : 0.004811 57 H s : 0.839567 s : 0.839567 pz : 0.004138 p : 0.021494 px : 0.011501 py : 0.005856 58 H s : 0.834630 s : 0.834630 pz : 0.004554 p : 0.020794 px : 0.007600 py : 0.008640 59 H s : 0.864262 s : 0.864262 pz : 0.006015 p : 0.023263 px : 0.005522 py : 0.011726 60 H s : 0.841076 s : 0.841076 pz : 0.007587 p : 0.021479 px : 0.005016 py : 0.008877 61 H s : 0.833107 s : 0.833107 pz : 0.004018 p : 0.020769 px : 0.012452 py : 0.004300 62 H s : 0.829563 s : 0.829563 pz : 0.006143 p : 0.021328 px : 0.004473 py : 0.010711 63 H s : 0.833434 s : 0.833434 pz : 0.011359 p : 0.021393 px : 0.005838 py : 0.004197 64 H s : 0.831530 s : 0.831530 pz : 0.004440 p : 0.020817 px : 0.012244 py : 0.004132 65 H s : 0.837419 s : 0.837419 pz : 0.005516 p : 0.021316 px : 0.004417 py : 0.011383 66 H s : 0.853071 s : 0.853071 pz : 0.004482 p : 0.023154 px : 0.004741 py : 0.013932 67 H s : 0.824975 s : 0.824975 pz : 0.012192 p : 0.020992 px : 0.004188 py : 0.004611 68 H s : 0.828905 s : 0.828905 pz : 0.004912 p : 0.020889 px : 0.011206 py : 0.004771 69 H s : 0.836517 s : 0.836517 pz : 0.004125 p : 0.021189 px : 0.004162 py : 0.012902 70 H s : 0.830356 s : 0.830356 pz : 0.007464 p : 0.021229 px : 0.007968 py : 0.005797 71 H s : 0.834671 s : 0.834671 pz : 0.004757 p : 0.020781 px : 0.010921 py : 0.005103 72 H s : 0.841788 s : 0.841788 pz : 0.004435 p : 0.021091 px : 0.004208 py : 0.012448 73 H s : 0.857329 s : 0.857329 pz : 0.005448 p : 0.023345 px : 0.012700 py : 0.005197 74 H s : 0.837052 s : 0.837052 pz : 0.012389 p : 0.021585 px : 0.004275 py : 0.004920 75 H s : 0.837239 s : 0.837239 pz : 0.004780 p : 0.021410 px : 0.011439 py : 0.005191 76 H s : 0.832727 s : 0.832727 pz : 0.004202 p : 0.020941 px : 0.006851 py : 0.009887 77 H s : 0.840126 s : 0.840126 pz : 0.007719 p : 0.021160 px : 0.005618 py : 0.007823 78 H s : 0.827060 s : 0.827060 pz : 0.005488 p : 0.020952 px : 0.010530 py : 0.004934 79 H s : 0.830391 s : 0.830391 pz : 0.003989 p : 0.020789 px : 0.007144 py : 0.009655 80 H s : 0.812843 s : 0.812843 pz : 0.005544 p : 0.021850 px : 0.009709 py : 0.006597 81 H s : 0.815549 s : 0.815549 pz : 0.006186 p : 0.021701 px : 0.009644 py : 0.005870 82 H s : 0.811144 s : 0.811144 pz : 0.013984 p : 0.021637 px : 0.003546 py : 0.004106 83 H s : 0.815684 s : 0.815684 pz : 0.005672 p : 0.021705 px : 0.009493 py : 0.006540 84 H s : 0.806916 s : 0.806916 pz : 0.006166 p : 0.022016 px : 0.009860 py : 0.005989 85 H s : 0.844366 s : 0.844366 pz : 0.004330 p : 0.023028 px : 0.009352 py : 0.009347 SPIN 0 C s : 0.000131 s : 0.000131 pz : 0.001729 p : 0.002459 px : 0.000082 py : 0.000648 dz2 : -0.000045 d : 0.000403 dxz : 0.000472 dyz : -0.000038 dx2y2 : 0.000013 dxy : 0.000000 f0 : -0.000001 f : 0.000011 f+1 : 0.000009 f-1 : -0.000002 f+2 : 0.000003 f-2 : 0.000002 f+3 : 0.000000 f-3 : -0.000000 1 C s : 0.000565 s : 0.000565 pz : 0.000126 p : 0.000833 px : 0.000033 py : 0.000674 dz2 : 0.000006 d : 0.000304 dxz : 0.000058 dyz : 0.000217 dx2y2 : 0.000012 dxy : 0.000012 f0 : -0.000000 f : 0.000007 f+1 : -0.000000 f-1 : 0.000002 f+2 : 0.000000 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000378 s : 0.000378 pz : 0.000766 p : 0.001598 px : 0.000756 py : 0.000076 dz2 : -0.000061 d : 0.000390 dxz : 0.000029 dyz : 0.000413 dx2y2 : 0.000004 dxy : 0.000005 f0 : -0.000002 f : 0.000007 f+1 : -0.000002 f-1 : 0.000006 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000000 f-3 : -0.000000 3 C s : 0.001266 s : 0.001266 pz : -0.000070 p : 0.002591 px : 0.001250 py : 0.001411 dz2 : 0.000079 d : 0.000584 dxz : 0.000068 dyz : 0.000118 dx2y2 : 0.000135 dxy : 0.000184 f0 : 0.000002 f : 0.000020 f+1 : 0.000000 f-1 : 0.000006 f+2 : 0.000005 f-2 : 0.000001 f+3 : -0.000000 f-3 : 0.000006 4 C s : 0.000159 s : 0.000159 pz : -0.000007 p : 0.000248 px : 0.000145 py : 0.000110 dz2 : -0.000011 d : -0.000016 dxz : -0.000017 dyz : -0.000005 dx2y2 : 0.000001 dxy : 0.000016 f0 : 0.000000 f : 0.000004 f+1 : 0.000002 f-1 : 0.000003 f+2 : -0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 5 C s : -0.000031 s : -0.000031 pz : 0.000542 p : 0.001521 px : 0.000881 py : 0.000099 dz2 : 0.000053 d : 0.000119 dxz : 0.000013 dyz : -0.000002 dx2y2 : 0.000010 dxy : 0.000045 f0 : -0.000000 f : 0.000006 f+1 : 0.000004 f-1 : 0.000000 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000001 f-3 : -0.000001 6 C s : 0.000786 s : 0.000786 pz : -0.000560 p : 0.000197 px : 0.000651 py : 0.000106 dz2 : 0.000045 d : 0.000670 dxz : 0.000172 dyz : 0.000072 dx2y2 : 0.000389 dxy : -0.000008 f0 : 0.000004 f : 0.000021 f+1 : 0.000000 f-1 : 0.000003 f+2 : 0.000001 f-2 : 0.000004 f+3 : -0.000001 f-3 : 0.000010 7 C s : 0.000560 s : 0.000560 pz : 0.000197 p : 0.000955 px : 0.000526 py : 0.000233 dz2 : -0.000015 d : 0.000010 dxz : 0.000012 dyz : 0.000000 dx2y2 : -0.000016 dxy : 0.000030 f0 : -0.000001 f : 0.000003 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000001 8 C s : -0.000007 s : -0.000007 pz : 0.000311 p : 0.000808 px : 0.000718 py : -0.000220 dz2 : 0.000008 d : 0.000098 dxz : 0.000010 dyz : 0.000020 dx2y2 : -0.000007 dxy : 0.000067 f0 : 0.000000 f : 0.000003 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000002 f+3 : -0.000000 f-3 : 0.000001 9 C s : 0.000994 s : 0.000994 pz : 0.000245 p : 0.004720 px : 0.001118 py : 0.003358 dz2 : 0.000001 d : 0.000423 dxz : 0.000034 dyz : 0.000231 dx2y2 : 0.000147 dxy : 0.000009 f0 : 0.000005 f : 0.000019 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000006 f+3 : 0.000000 f-3 : 0.000005 10 C s : 0.000145 s : 0.000145 pz : 0.000225 p : 0.000627 px : 0.000009 py : 0.000392 dz2 : -0.000010 d : 0.000006 dxz : 0.000016 dyz : -0.000019 dx2y2 : 0.000010 dxy : 0.000010 f0 : -0.000000 f : 0.000006 f+1 : 0.000001 f-1 : 0.000006 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 11 C s : -0.000005 s : -0.000005 pz : 0.000627 p : 0.001664 px : -0.000062 py : 0.001098 dz2 : 0.000094 d : 0.000147 dxz : -0.000002 dyz : 0.000006 dx2y2 : 0.000008 dxy : 0.000041 f0 : 0.000000 f : 0.000008 f+1 : 0.000000 f-1 : 0.000006 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000001 f-3 : -0.000001 12 C s : 0.001086 s : 0.001086 pz : 0.000190 p : 0.004217 px : 0.002255 py : 0.001772 dz2 : 0.000022 d : 0.000555 dxz : 0.000229 dyz : 0.000082 dx2y2 : 0.000031 dxy : 0.000191 f0 : 0.000007 f : 0.000022 f+1 : 0.000002 f-1 : 0.000002 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000006 13 C s : -0.000474 s : -0.000474 pz : 0.000493 p : 0.001086 px : 0.000555 py : 0.000038 dz2 : -0.000012 d : 0.000065 dxz : 0.000002 dyz : 0.000043 dx2y2 : 0.000014 dxy : 0.000018 f0 : 0.000000 f : 0.000006 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000002 f-2 : 0.000002 f+3 : -0.000000 f-3 : 0.000001 14 C s : -0.000143 s : -0.000143 pz : 0.000472 p : 0.001209 px : -0.000042 py : 0.000779 dz2 : 0.000028 d : 0.000132 dxz : 0.000046 dyz : 0.000011 dx2y2 : 0.000047 dxy : 0.000001 f0 : -0.000000 f : 0.000005 f+1 : -0.000000 f-1 : 0.000001 f+2 : 0.000003 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000001 15 C s : 0.001575 s : 0.001575 pz : -0.000670 p : 0.003553 px : 0.003771 py : 0.000453 dz2 : 0.000200 d : 0.000529 dxz : 0.000232 dyz : 0.000029 dx2y2 : -0.000001 dxy : 0.000069 f0 : 0.000004 f : 0.000025 f+1 : 0.000005 f-1 : 0.000002 f+2 : 0.000008 f-2 : -0.000001 f+3 : 0.000002 f-3 : 0.000006 16 C s : -0.000128 s : -0.000128 pz : -0.000087 p : -0.000127 px : -0.000019 py : -0.000020 dz2 : 0.000004 d : 0.000157 dxz : 0.000003 dyz : 0.000009 dx2y2 : 0.000143 dxy : -0.000003 f0 : 0.000000 f : 0.000007 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000002 f-3 : 0.000001 17 C s : 0.001420 s : 0.001420 pz : 0.000180 p : 0.001885 px : 0.001316 py : 0.000389 dz2 : 0.000037 d : 0.000124 dxz : -0.000012 dyz : 0.000012 dx2y2 : 0.000008 dxy : 0.000080 f0 : 0.000002 f : 0.000009 f+1 : 0.000005 f-1 : -0.000000 f+2 : 0.000001 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000002 18 C s : 0.000568 s : 0.000568 pz : 0.000061 p : 0.003524 px : 0.000896 py : 0.002567 dz2 : 0.000029 d : 0.000275 dxz : -0.000001 dyz : 0.000127 dx2y2 : 0.000063 dxy : 0.000057 f0 : 0.000006 f : 0.000015 f+1 : 0.000002 f-1 : -0.000000 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000006 19 C s : 0.000096 s : 0.000096 pz : 0.000432 p : 0.001136 px : 0.000083 py : 0.000621 dz2 : 0.000012 d : 0.000106 dxz : 0.000019 dyz : 0.000001 dx2y2 : 0.000041 dxy : 0.000033 f0 : -0.000000 f : 0.000006 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000001 20 C s : 0.000240 s : 0.000240 pz : 0.000288 p : 0.001225 px : 0.000165 py : 0.000773 dz2 : -0.000012 d : 0.000039 dxz : 0.000019 dyz : 0.000005 dx2y2 : 0.000018 dxy : 0.000009 f0 : -0.000000 f : 0.000006 f+1 : 0.000000 f-1 : 0.000002 f+2 : 0.000000 f-2 : 0.000003 f+3 : -0.000000 f-3 : 0.000000 21 C s : 0.000080 s : 0.000080 pz : 0.000082 p : 0.000157 px : 0.000077 py : -0.000003 dz2 : 0.000000 d : 0.000038 dxz : 0.000013 dyz : 0.000013 dx2y2 : 0.000003 dxy : 0.000009 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 22 C s : -0.000017 s : -0.000017 pz : 0.000103 p : 0.000085 px : 0.000027 py : -0.000045 dz2 : -0.000001 d : 0.000004 dxz : 0.000003 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000001 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 23 C s : 0.000010 s : 0.000010 pz : 0.000010 p : 0.000035 px : -0.000000 py : 0.000025 dz2 : -0.000000 d : -0.000002 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 24 C s : -0.000007 s : -0.000007 pz : 0.000005 p : -0.000027 px : -0.000015 py : -0.000017 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 25 C s : -0.000022 s : -0.000022 pz : -0.000002 p : 0.000018 px : 0.000006 py : 0.000014 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 26 C s : -0.000056 s : -0.000056 pz : -0.000003 p : 0.000027 px : 0.000045 py : -0.000015 dz2 : 0.000000 d : 0.000007 dxz : 0.000005 dyz : 0.000003 dx2y2 : 0.000000 dxy : -0.000001 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 27 Fes : 0.054158 s : 0.054158 pz : 0.036321 p : 0.096736 px : 0.033845 py : 0.026570 dz2 : 0.899139 d : 3.589402 dxz : 0.882762 dyz : 0.639863 dx2y2 : 0.870867 dxy : 0.296770 f0 : -0.000006 f : -0.000021 f+1 : 0.000006 f-1 : -0.000001 f+2 : -0.000004 f-2 : 0.000010 f+3 : -0.000011 f-3 : -0.000014 28 Cls : 0.001653 s : 0.001653 pz : 0.026524 p : 0.097427 px : 0.038403 py : 0.032501 dz2 : -0.000146 d : 0.002054 dxz : 0.001237 dyz : 0.000997 dx2y2 : 0.000068 dxy : -0.000103 f0 : 0.000058 f : 0.000197 f+1 : 0.000075 f-1 : 0.000060 f+2 : 0.000011 f-2 : -0.000007 f+3 : 0.000000 f-3 : -0.000000 29 P s : 0.007872 s : 0.007872 pz : 0.013267 p : 0.020189 px : -0.002997 py : 0.009920 dz2 : 0.001666 d : 0.001833 dxz : -0.000050 dyz : -0.001323 dx2y2 : 0.001701 dxy : -0.000161 f0 : 0.000087 f : 0.000625 f+1 : 0.000072 f-1 : 0.000084 f+2 : 0.000034 f-2 : 0.000039 f+3 : 0.000252 f-3 : 0.000057 30 Sis : -0.002154 s : -0.002154 pz : 0.005147 p : 0.005558 px : 0.000127 py : 0.000284 dz2 : 0.000804 d : 0.000495 dxz : -0.000183 dyz : -0.000067 dx2y2 : -0.000013 dxy : -0.000047 f0 : 0.000269 f : 0.000254 f+1 : -0.000009 f-1 : -0.000005 f+2 : -0.000002 f-2 : 0.000005 f+3 : 0.000003 f-3 : -0.000008 31 P s : 0.010924 s : 0.010924 pz : 0.012876 p : 0.025442 px : 0.015635 py : -0.003069 dz2 : 0.002092 d : -0.003434 dxz : -0.001459 dyz : 0.000089 dx2y2 : -0.001077 dxy : -0.003079 f0 : 0.000102 f : 0.000453 f+1 : 0.000208 f-1 : 0.000001 f+2 : -0.000017 f-2 : 0.000005 f+3 : 0.000189 f-3 : -0.000035 32 P s : 0.008242 s : 0.008242 pz : 0.016896 p : 0.019703 px : -0.001845 py : 0.004652 dz2 : 0.001609 d : 0.001378 dxz : 0.000242 dyz : -0.002048 dx2y2 : 0.001141 dxy : 0.000433 f0 : 0.000077 f : 0.000647 f+1 : 0.000054 f-1 : 0.000128 f+2 : 0.000055 f-2 : 0.000045 f+3 : 0.000227 f-3 : 0.000060 33 H s : -0.000053 s : -0.000053 pz : 0.000016 p : 0.000015 px : 0.000000 py : -0.000001 34 H s : 0.002001 s : 0.002001 pz : 0.000003 p : 0.000021 px : -0.000001 py : 0.000019 35 H s : 0.001191 s : 0.001191 pz : -0.000001 p : 0.000009 px : 0.000013 py : -0.000003 36 H s : -0.000006 s : -0.000006 pz : 0.000009 p : 0.000008 px : 0.000000 py : -0.000002 37 H s : -0.000054 s : -0.000054 pz : 0.000005 p : 0.000007 px : 0.000002 py : -0.000001 38 H s : 0.002161 s : 0.002161 pz : 0.000002 p : 0.000013 px : 0.000003 py : 0.000008 39 H s : -0.000076 s : -0.000076 pz : 0.000005 p : -0.000007 px : -0.000010 py : -0.000002 40 H s : -0.000103 s : -0.000103 pz : 0.000000 p : -0.000001 px : -0.000001 py : -0.000000 41 H s : 0.000022 s : 0.000022 pz : 0.000000 p : 0.000000 px : -0.000001 py : 0.000001 42 H s : -0.000079 s : -0.000079 pz : 0.000003 p : 0.000006 px : 0.000003 py : -0.000000 43 H s : 0.000794 s : 0.000794 pz : 0.000010 p : 0.000009 px : 0.000005 py : -0.000005 44 H s : -0.000005 s : -0.000005 pz : 0.000002 p : 0.000007 px : 0.000005 py : -0.000000 45 H s : -0.000201 s : -0.000201 pz : -0.000000 p : 0.000000 px : -0.000002 py : 0.000002 46 H s : -0.000312 s : -0.000312 pz : -0.000005 p : -0.000002 px : 0.000000 py : 0.000003 47 H s : -0.000082 s : -0.000082 pz : -0.000000 p : 0.000002 px : 0.000001 py : 0.000001 48 H s : -0.000024 s : -0.000024 pz : 0.000003 p : 0.000002 px : -0.000001 py : 0.000001 49 H s : -0.000054 s : -0.000054 pz : 0.000001 p : 0.000003 px : 0.000003 py : -0.000001 50 H s : 0.000604 s : 0.000604 pz : 0.000002 p : 0.000007 px : 0.000005 py : 0.000000 51 H s : -0.000019 s : -0.000019 pz : 0.000001 p : 0.000005 px : 0.000005 py : -0.000001 52 H s : -0.000469 s : -0.000469 pz : 0.000001 p : 0.000013 px : 0.000017 py : -0.000005 53 H s : -0.000046 s : -0.000046 pz : -0.000002 p : -0.000001 px : -0.000000 py : 0.000001 54 H s : 0.000028 s : 0.000028 pz : 0.000001 p : 0.000002 px : 0.000002 py : -0.000001 55 H s : -0.000085 s : -0.000085 pz : 0.000002 p : 0.000001 px : -0.000000 py : -0.000000 56 H s : -0.000048 s : -0.000048 pz : 0.000004 p : 0.000006 px : -0.000000 py : 0.000002 57 H s : -0.000033 s : -0.000033 pz : 0.000002 p : 0.000007 px : 0.000001 py : 0.000004 58 H s : 0.000948 s : 0.000948 pz : 0.000012 p : 0.000010 px : 0.000001 py : -0.000003 59 H s : -0.000227 s : -0.000227 pz : 0.000002 p : 0.000010 px : 0.000004 py : 0.000004 60 H s : 0.001604 s : 0.001604 pz : -0.000009 p : 0.000036 px : 0.000031 py : 0.000013 61 H s : -0.000022 s : -0.000022 pz : 0.000002 p : 0.000005 px : 0.000000 py : 0.000003 62 H s : 0.000045 s : 0.000045 pz : 0.000005 p : 0.000005 px : 0.000002 py : -0.000002 63 H s : -0.000009 s : -0.000009 pz : 0.000002 p : 0.000004 px : -0.000001 py : 0.000002 64 H s : 0.000775 s : 0.000775 pz : 0.000003 p : 0.000010 px : -0.000005 py : 0.000012 65 H s : -0.000006 s : -0.000006 pz : 0.000002 p : 0.000007 px : 0.000000 py : 0.000004 66 H s : 0.001413 s : 0.001413 pz : 0.000005 p : 0.000050 px : 0.000054 py : -0.000009 67 H s : 0.000013 s : 0.000013 pz : 0.000001 p : -0.000000 px : -0.000001 py : -0.000000 68 H s : 0.000210 s : 0.000210 pz : 0.000002 p : 0.000005 px : -0.000002 py : 0.000005 69 H s : 0.000172 s : 0.000172 pz : -0.000000 p : 0.000003 px : 0.000004 py : -0.000000 70 H s : -0.000402 s : -0.000402 pz : -0.000001 p : -0.000002 px : -0.000002 py : 0.000001 71 H s : 0.000024 s : 0.000024 pz : -0.000000 p : 0.000001 px : 0.000000 py : 0.000001 72 H s : -0.000377 s : -0.000377 pz : -0.000001 p : 0.000001 px : 0.000005 py : -0.000003 73 H s : -0.000062 s : -0.000062 pz : 0.000000 p : 0.000007 px : 0.000005 py : 0.000001 74 H s : -0.000034 s : -0.000034 pz : 0.000003 p : 0.000005 px : 0.000000 py : 0.000002 75 H s : -0.000079 s : -0.000079 pz : 0.000003 p : 0.000006 px : 0.000001 py : 0.000002 76 H s : 0.000701 s : 0.000701 pz : 0.000005 p : 0.000009 px : 0.000008 py : -0.000005 77 H s : -0.000036 s : -0.000036 pz : -0.000007 p : 0.000003 px : -0.000003 py : 0.000013 78 H s : 0.000063 s : 0.000063 pz : 0.000003 p : 0.000003 px : -0.000001 py : 0.000000 79 H s : -0.000054 s : -0.000054 pz : 0.000002 p : 0.000003 px : 0.000001 py : 0.000000 80 H s : 0.000006 s : 0.000006 pz : 0.000000 p : 0.000001 px : 0.000000 py : 0.000000 81 H s : 0.000001 s : 0.000001 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 82 H s : 0.000005 s : 0.000005 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 83 H s : -0.000001 s : -0.000001 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 84 H s : -0.000011 s : -0.000011 pz : 0.000003 p : 0.000004 px : 0.000001 py : -0.000000 85 H s : -0.000444 s : -0.000444 pz : 0.000001 p : 0.000009 px : 0.000002 py : 0.000005 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.451390 0.005704 1 C : -0.448562 0.003098 2 C : -0.452116 0.004109 3 C : -0.403936 0.005643 4 C : -0.304274 0.000039 5 C : -0.301798 0.001942 6 C : -0.402870 0.003125 7 C : -0.306992 0.000794 8 C : -0.300836 0.001370 9 C : -0.402127 0.007391 10 C : -0.302254 0.000587 11 C : -0.300240 0.002195 12 C : -0.401759 0.005487 13 C : -0.303868 0.001898 14 C : -0.299993 0.001784 15 C : -0.389865 0.007125 16 C : -0.305689 0.000537 17 C : -0.307215 0.001348 18 C : -0.401302 0.005216 19 C : -0.302016 0.001580 20 C : -0.304846 0.001093 21 C : -0.192810 0.000038 22 C : -0.134747 0.000050 23 C : -0.146400 0.000020 24 C : -0.139806 -0.000018 25 C : -0.146237 0.000026 26 C : -0.136023 0.000087 27 Fe: -0.379861 3.686462 28 Cl: -0.140246 0.114377 29 P : 0.781727 0.043210 30 Si: 0.326164 0.002405 31 P : 0.778796 0.039515 32 P : 0.777536 0.043020 33 H : 0.156252 0.000111 34 H : 0.150459 0.001330 35 H : 0.148649 0.000800 36 H : 0.157224 0.000110 37 H : 0.156526 -0.000023 38 H : 0.147424 0.001386 39 H : 0.121185 -0.000179 40 H : 0.128463 -0.000064 41 H : 0.123509 0.000002 42 H : 0.123042 0.000042 43 H : 0.128823 0.000421 44 H : 0.123215 0.000008 45 H : 0.157626 -0.000017 46 H : 0.123729 0.000127 47 H : 0.128358 -0.000031 48 H : 0.124609 0.000008 49 H : 0.121803 0.000046 50 H : 0.128878 0.000336 51 H : 0.124026 0.000014 52 H : 0.161443 0.000117 53 H : 0.123557 -0.000044 54 H : 0.124170 0.000012 55 H : 0.129242 -0.000026 56 H : 0.123661 0.000073 57 H : 0.123467 0.000000 58 H : 0.129277 0.000517 59 H : 0.157499 0.000051 60 H : 0.124051 0.000668 61 H : 0.128487 0.000015 62 H : 0.124885 0.000036 63 H : 0.122101 0.000083 64 H : 0.129224 0.000426 65 H : 0.124131 0.000016 66 H : 0.154857 0.001003 67 H : 0.125015 0.000006 68 H : 0.130656 0.000168 69 H : 0.123899 0.000057 70 H : 0.122951 0.000003 71 H : 0.127953 0.000031 72 H : 0.122858 0.000204 73 H : 0.153902 -0.000037 74 H : 0.122405 0.000053 75 H : 0.123629 0.000015 76 H : 0.130617 0.000408 77 H : 0.124484 0.000188 78 H : 0.127042 0.000032 79 H : 0.129172 -0.000004 80 H : 0.153887 0.000021 81 H : 0.153253 0.000000 82 H : 0.153653 0.000002 83 H : 0.153156 -0.000000 84 H : 0.153495 0.000060 85 H : 0.159977 0.000160 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.869236 s : 2.869236 pz : 1.099089 p : 3.348507 px : 1.170420 py : 1.078998 dz2 : 0.061919 d : 0.218280 dxz : 0.063294 dyz : 0.027030 dx2y2 : 0.045436 dxy : 0.020601 f0 : 0.002879 f : 0.015368 f+1 : 0.002326 f-1 : 0.002716 f+2 : 0.001655 f-2 : 0.002373 f+3 : 0.000640 f-3 : 0.002778 1 C s : 2.870006 s : 2.870006 pz : 1.088169 p : 3.344346 px : 1.062627 py : 1.193550 dz2 : 0.062590 d : 0.218873 dxz : 0.042676 dyz : 0.046378 dx2y2 : 0.029511 dxy : 0.037718 f0 : 0.002712 f : 0.015337 f+1 : 0.002465 f-1 : 0.002598 f+2 : 0.001556 f-2 : 0.002676 f+3 : 0.000665 f-3 : 0.002665 2 C s : 2.871100 s : 2.871100 pz : 1.096705 p : 3.345474 px : 1.148972 py : 1.099797 dz2 : 0.066232 d : 0.220252 dxz : 0.029191 dyz : 0.059536 dx2y2 : 0.024690 dxy : 0.040603 f0 : 0.003129 f : 0.015290 f+1 : 0.002383 f-1 : 0.002304 f+2 : 0.002943 f-2 : 0.001209 f+3 : 0.000721 f-3 : 0.002601 3 C s : 2.784112 s : 2.784112 pz : 1.038461 p : 3.104970 px : 1.037103 py : 1.029406 dz2 : 0.120420 d : 0.472972 dxz : 0.096457 dyz : 0.081094 dx2y2 : 0.047168 dxy : 0.127833 f0 : 0.006517 f : 0.041882 f+1 : 0.009099 f-1 : 0.007444 f+2 : 0.005581 f-2 : 0.004924 f+3 : 0.004603 f-3 : 0.003713 4 C s : 2.827540 s : 2.827540 pz : 1.032243 p : 3.186222 px : 1.073727 py : 1.080252 dz2 : 0.061994 d : 0.265476 dxz : 0.070897 dyz : 0.061709 dx2y2 : 0.017453 dxy : 0.053423 f0 : 0.005528 f : 0.025035 f+1 : 0.004550 f-1 : 0.004979 f+2 : 0.003814 f-2 : 0.002619 f+3 : 0.001417 f-3 : 0.002128 5 C s : 2.827219 s : 2.827219 pz : 1.059564 p : 3.184233 px : 1.053168 py : 1.071501 dz2 : 0.083702 d : 0.265356 dxz : 0.041393 dyz : 0.024694 dx2y2 : 0.046022 dxy : 0.069546 f0 : 0.002777 f : 0.024989 f+1 : 0.005396 f-1 : 0.002064 f+2 : 0.004685 f-2 : 0.003546 f+3 : 0.002939 f-3 : 0.003582 6 C s : 2.783272 s : 2.783272 pz : 1.033360 p : 3.105546 px : 1.039817 py : 1.032370 dz2 : 0.097030 d : 0.472036 dxz : 0.111686 dyz : 0.081516 dx2y2 : 0.063203 dxy : 0.118599 f0 : 0.007082 f : 0.042015 f+1 : 0.008608 f-1 : 0.004109 f+2 : 0.005091 f-2 : 0.007878 f+3 : 0.004541 f-3 : 0.004707 7 C s : 2.827380 s : 2.827380 pz : 1.040872 p : 3.188611 px : 1.077374 py : 1.070365 dz2 : 0.056998 d : 0.265967 dxz : 0.083267 dyz : 0.052176 dx2y2 : 0.035116 dxy : 0.038411 f0 : 0.006249 f : 0.025034 f+1 : 0.003278 f-1 : 0.004456 f+2 : 0.003430 f-2 : 0.003747 f+3 : 0.002588 f-3 : 0.001285 8 C s : 2.827293 s : 2.827293 pz : 1.062433 p : 3.182549 px : 1.041552 py : 1.078564 dz2 : 0.055167 d : 0.265969 dxz : 0.056462 dyz : 0.039806 dx2y2 : 0.042945 dxy : 0.071589 f0 : 0.002455 f : 0.025025 f+1 : 0.005024 f-1 : 0.002669 f+2 : 0.002977 f-2 : 0.004007 f+3 : 0.003939 f-3 : 0.003956 9 C s : 2.783353 s : 2.783353 pz : 1.039557 p : 3.103752 px : 1.019482 py : 1.044714 dz2 : 0.124314 d : 0.473135 dxz : 0.062037 dyz : 0.113115 dx2y2 : 0.085922 dxy : 0.087747 f0 : 0.007173 f : 0.041887 f+1 : 0.006532 f-1 : 0.008935 f+2 : 0.005438 f-2 : 0.006167 f+3 : 0.004137 f-3 : 0.003505 10 C s : 2.827284 s : 2.827284 pz : 1.033214 p : 3.184875 px : 1.078758 py : 1.072904 dz2 : 0.065339 d : 0.265069 dxz : 0.042023 dyz : 0.082789 dx2y2 : 0.027762 dxy : 0.047157 f0 : 0.005186 f : 0.025026 f+1 : 0.005530 f-1 : 0.003924 f+2 : 0.004114 f-2 : 0.002522 f+3 : 0.001361 f-3 : 0.002389 11 C s : 2.827205 s : 2.827205 pz : 1.055327 p : 3.183145 px : 1.079839 py : 1.047979 dz2 : 0.085313 d : 0.264902 dxz : 0.022230 dyz : 0.047628 dx2y2 : 0.032688 dxy : 0.077044 f0 : 0.002796 f : 0.024987 f+1 : 0.003076 f-1 : 0.005121 f+2 : 0.003493 f-2 : 0.004585 f+3 : 0.002474 f-3 : 0.003443 12 C s : 2.782487 s : 2.782487 pz : 1.035785 p : 3.104193 px : 1.041683 py : 1.026726 dz2 : 0.105353 d : 0.473040 dxz : 0.085172 dyz : 0.105884 dx2y2 : 0.118261 dxy : 0.058369 f0 : 0.007758 f : 0.042038 f+1 : 0.005757 f-1 : 0.006943 f+2 : 0.006391 f-2 : 0.006938 f+3 : 0.004200 f-3 : 0.004051 13 C s : 2.826918 s : 2.826918 pz : 1.037798 p : 3.186510 px : 1.068798 py : 1.079914 dz2 : 0.057764 d : 0.265388 dxz : 0.044209 dyz : 0.089865 dx2y2 : 0.062311 dxy : 0.011239 f0 : 0.006037 f : 0.025052 f+1 : 0.004898 f-1 : 0.003174 f+2 : 0.002932 f-2 : 0.004156 f+3 : 0.002430 f-3 : 0.001425 14 C s : 2.827261 s : 2.827261 pz : 1.057576 p : 3.182148 px : 1.070261 py : 1.054312 dz2 : 0.065660 d : 0.265567 dxz : 0.039796 dyz : 0.049428 dx2y2 : 0.084916 dxy : 0.025767 f0 : 0.002883 f : 0.025016 f+1 : 0.004021 f-1 : 0.003655 f+2 : 0.003920 f-2 : 0.003570 f+3 : 0.003539 f-3 : 0.003428 15 C s : 2.784130 s : 2.784130 pz : 1.035311 p : 3.097028 px : 1.034927 py : 1.026790 dz2 : 0.123292 d : 0.466187 dxz : 0.104622 dyz : 0.068662 dx2y2 : 0.117649 dxy : 0.051963 f0 : 0.006017 f : 0.042519 f+1 : 0.009994 f-1 : 0.007775 f+2 : 0.005221 f-2 : 0.004994 f+3 : 0.003425 f-3 : 0.005093 16 C s : 2.827289 s : 2.827289 pz : 1.060431 p : 3.184460 px : 1.052667 py : 1.071362 dz2 : 0.086780 d : 0.268723 dxz : 0.039661 dyz : 0.022970 dx2y2 : 0.086334 dxy : 0.032977 f0 : 0.002864 f : 0.025217 f+1 : 0.003428 f-1 : 0.003754 f+2 : 0.004096 f-2 : 0.004266 f+3 : 0.002609 f-3 : 0.004201 17 C s : 2.829247 s : 2.829247 pz : 1.030263 p : 3.185554 px : 1.077951 py : 1.077340 dz2 : 0.063326 d : 0.267378 dxz : 0.078143 dyz : 0.059313 dx2y2 : 0.048045 dxy : 0.018551 f0 : 0.005204 f : 0.025035 f+1 : 0.004927 f-1 : 0.005988 f+2 : 0.001959 f-2 : 0.003653 f+3 : 0.000376 f-3 : 0.002928 18 C s : 2.782900 s : 2.782900 pz : 1.036578 p : 3.104559 px : 1.027116 py : 1.040866 dz2 : 0.115118 d : 0.471707 dxz : 0.080688 dyz : 0.101773 dx2y2 : 0.088269 dxy : 0.085858 f0 : 0.007516 f : 0.042136 f+1 : 0.005818 f-1 : 0.008466 f+2 : 0.007055 f-2 : 0.005246 f+3 : 0.004081 f-3 : 0.003955 19 C s : 2.827127 s : 2.827127 pz : 1.057181 p : 3.183776 px : 1.074301 py : 1.052294 dz2 : 0.085294 d : 0.266071 dxz : 0.023909 dyz : 0.041150 dx2y2 : 0.049586 dxy : 0.066133 f0 : 0.002818 f : 0.025042 f+1 : 0.002326 f-1 : 0.005288 f+2 : 0.004619 f-2 : 0.003407 f+3 : 0.003578 f-3 : 0.003006 20 C s : 2.827167 s : 2.827167 pz : 1.035538 p : 3.186718 px : 1.079307 py : 1.071873 dz2 : 0.061620 d : 0.265907 dxz : 0.065378 dyz : 0.067977 dx2y2 : 0.020412 dxy : 0.050520 f0 : 0.005562 f : 0.025054 f+1 : 0.004911 f-1 : 0.004599 f+2 : 0.003552 f-2 : 0.002834 f+3 : 0.002375 f-3 : 0.001221 21 C s : 2.761989 s : 2.761989 pz : 1.088562 p : 2.987923 px : 0.998306 py : 0.901055 dz2 : 0.114994 d : 0.400163 dxz : 0.090808 dyz : 0.048170 dx2y2 : 0.074392 dxy : 0.071799 f0 : 0.003547 f : 0.042736 f+1 : 0.011526 f-1 : 0.004422 f+2 : 0.007282 f-2 : 0.006924 f+3 : 0.003728 f-3 : 0.005307 22 C s : 2.760942 s : 2.760942 pz : 1.051082 p : 2.937682 px : 0.976278 py : 0.910322 dz2 : 0.110324 d : 0.393534 dxz : 0.127922 dyz : 0.082916 dx2y2 : 0.028534 dxy : 0.043838 f0 : 0.007512 f : 0.042589 f+1 : 0.013077 f-1 : 0.007765 f+2 : 0.003596 f-2 : 0.004205 f+3 : 0.002629 f-3 : 0.003806 23 C s : 2.765914 s : 2.765914 pz : 1.050832 p : 2.955361 px : 0.982880 py : 0.921648 dz2 : 0.097378 d : 0.382251 dxz : 0.127165 dyz : 0.083356 dx2y2 : 0.035165 dxy : 0.039187 f0 : 0.007467 f : 0.042875 f+1 : 0.012400 f-1 : 0.008299 f+2 : 0.003016 f-2 : 0.004331 f+3 : 0.003311 f-3 : 0.004052 24 C s : 2.766603 s : 2.766603 pz : 1.000158 p : 2.947270 px : 1.022414 py : 0.924698 dz2 : 0.121366 d : 0.382880 dxz : 0.079414 dyz : 0.036264 dx2y2 : 0.074888 dxy : 0.070947 f0 : 0.004474 f : 0.043052 f+1 : 0.010874 f-1 : 0.003873 f+2 : 0.007293 f-2 : 0.006928 f+3 : 0.004065 f-3 : 0.005547 25 C s : 2.766102 s : 2.766102 pz : 1.053754 p : 2.955425 px : 0.984415 py : 0.917256 dz2 : 0.102992 d : 0.381915 dxz : 0.125534 dyz : 0.081424 dx2y2 : 0.029184 dxy : 0.042781 f0 : 0.007518 f : 0.042796 f+1 : 0.012883 f-1 : 0.007658 f+2 : 0.003587 f-2 : 0.004325 f+3 : 0.002934 f-3 : 0.003891 26 C s : 2.761566 s : 2.761566 pz : 1.047799 p : 2.938710 px : 0.976601 py : 0.914309 dz2 : 0.103546 d : 0.393260 dxz : 0.129692 dyz : 0.085770 dx2y2 : 0.034737 dxy : 0.039514 f0 : 0.007353 f : 0.042488 f+1 : 0.012565 f-1 : 0.008324 f+2 : 0.003030 f-2 : 0.004262 f+3 : 0.002987 f-3 : 0.003966 27 Fes : 6.460768 s : 6.460768 pz : 4.288760 p : 12.837072 px : 4.275457 py : 4.272855 dz2 : 1.297390 d : 7.081401 dxz : 1.280918 dyz : 1.534859 dx2y2 : 1.204231 dxy : 1.764004 f0 : 0.000207 f : 0.000619 f+1 : 0.000081 f-1 : 0.000069 f+2 : 0.000091 f-2 : 0.000084 f+3 : 0.000056 f-3 : 0.000032 28 Cls : 5.690446 s : 5.690446 pz : 3.725464 p : 11.420924 px : 3.844763 py : 3.850697 dz2 : 0.013027 d : 0.026538 dxz : 0.005762 dyz : 0.006743 dx2y2 : 0.000362 dxy : 0.000644 f0 : 0.001038 f : 0.002338 f+1 : 0.000533 f-1 : 0.000635 f+2 : 0.000042 f-2 : 0.000084 f+3 : 0.000001 f-3 : 0.000005 29 P s : 4.829575 s : 4.829575 pz : 2.912740 p : 8.708923 px : 2.851199 py : 2.944985 dz2 : 0.134379 d : 0.581033 dxz : 0.105309 dyz : 0.109619 dx2y2 : 0.112771 dxy : 0.118956 f0 : 0.018152 f : 0.098741 f+1 : 0.017362 f-1 : 0.014183 f+2 : 0.008659 f-2 : 0.008940 f+3 : 0.014425 f-3 : 0.017018 30 Sis : 4.558877 s : 4.558877 pz : 2.642095 p : 7.938452 px : 2.647435 py : 2.648923 dz2 : 0.229747 d : 0.947970 dxz : 0.158469 dyz : 0.151775 dx2y2 : 0.206757 dxy : 0.201221 f0 : 0.029315 f : 0.228537 f+1 : 0.037475 f-1 : 0.034561 f+2 : 0.027490 f-2 : 0.026731 f+3 : 0.044318 f-3 : 0.028647 31 P s : 4.827647 s : 4.827647 pz : 2.891241 p : 8.699953 px : 3.009916 py : 2.798796 dz2 : 0.132359 d : 0.594109 dxz : 0.110101 dyz : 0.108193 dx2y2 : 0.103177 dxy : 0.140279 f0 : 0.018549 f : 0.099496 f+1 : 0.013055 f-1 : 0.017785 f+2 : 0.008060 f-2 : 0.011752 f+3 : 0.012939 f-3 : 0.017356 32 P s : 4.822869 s : 4.822869 pz : 2.927931 p : 8.704166 px : 2.808386 py : 2.967849 dz2 : 0.131820 d : 0.596148 dxz : 0.101811 dyz : 0.119886 dx2y2 : 0.134757 dxy : 0.107874 f0 : 0.018495 f : 0.099280 f+1 : 0.015968 f-1 : 0.013469 f+2 : 0.011518 f-2 : 0.008810 f+3 : 0.013366 f-3 : 0.017655 33 H s : 0.776645 s : 0.776645 pz : 0.014692 p : 0.067103 px : 0.016307 py : 0.036104 34 H s : 0.782113 s : 0.782113 pz : 0.022495 p : 0.067428 px : 0.027989 py : 0.016944 35 H s : 0.783868 s : 0.783868 pz : 0.024088 p : 0.067483 px : 0.023213 py : 0.020182 36 H s : 0.775979 s : 0.775979 pz : 0.014655 p : 0.066798 px : 0.030737 py : 0.021406 37 H s : 0.775767 s : 0.775767 pz : 0.014928 p : 0.067708 px : 0.030871 py : 0.021908 38 H s : 0.785230 s : 0.785230 pz : 0.022800 p : 0.067346 px : 0.015890 py : 0.028657 39 H s : 0.816877 s : 0.816877 pz : 0.020469 p : 0.061938 px : 0.025365 py : 0.016105 40 H s : 0.810781 s : 0.810781 pz : 0.015067 p : 0.060756 px : 0.015371 py : 0.030318 41 H s : 0.815028 s : 0.815028 pz : 0.012422 p : 0.061463 px : 0.026651 py : 0.022390 42 H s : 0.815246 s : 0.815246 pz : 0.032969 p : 0.061712 px : 0.015025 py : 0.013719 43 H s : 0.810549 s : 0.810549 pz : 0.015429 p : 0.060628 px : 0.014646 py : 0.030553 44 H s : 0.814761 s : 0.814761 pz : 0.013050 p : 0.062024 px : 0.027141 py : 0.021833 45 H s : 0.781568 s : 0.781568 pz : 0.018777 p : 0.060806 px : 0.019701 py : 0.022328 46 H s : 0.814450 s : 0.814450 pz : 0.018149 p : 0.061821 px : 0.030215 py : 0.013457 47 H s : 0.810894 s : 0.810894 pz : 0.012851 p : 0.060748 px : 0.017015 py : 0.030882 48 H s : 0.813625 s : 0.813625 pz : 0.019483 p : 0.061766 px : 0.022318 py : 0.019965 49 H s : 0.816584 s : 0.816584 pz : 0.030540 p : 0.061613 px : 0.012991 py : 0.018082 50 H s : 0.810456 s : 0.810456 pz : 0.013643 p : 0.060666 px : 0.015639 py : 0.031383 51 H s : 0.814428 s : 0.814428 pz : 0.019719 p : 0.061547 px : 0.022446 py : 0.019382 52 H s : 0.777583 s : 0.777583 pz : 0.013183 p : 0.060974 px : 0.032910 py : 0.014880 53 H s : 0.814839 s : 0.814839 pz : 0.022407 p : 0.061603 px : 0.013424 py : 0.025773 54 H s : 0.814343 s : 0.814343 pz : 0.012383 p : 0.061487 px : 0.032165 py : 0.016938 55 H s : 0.809965 s : 0.809965 pz : 0.014221 p : 0.060793 px : 0.022318 py : 0.024254 56 H s : 0.814622 s : 0.814622 pz : 0.031949 p : 0.061717 px : 0.014763 py : 0.015006 57 H s : 0.814539 s : 0.814539 pz : 0.012911 p : 0.061994 px : 0.032442 py : 0.016641 58 H s : 0.810048 s : 0.810048 pz : 0.014435 p : 0.060675 px : 0.022538 py : 0.023703 59 H s : 0.781448 s : 0.781448 pz : 0.016714 p : 0.061053 px : 0.015759 py : 0.028580 60 H s : 0.814079 s : 0.814079 pz : 0.020367 p : 0.061870 px : 0.015636 py : 0.025866 61 H s : 0.810693 s : 0.810693 pz : 0.012757 p : 0.060820 px : 0.034380 py : 0.013683 62 H s : 0.813335 s : 0.813335 pz : 0.017092 p : 0.061780 px : 0.014052 py : 0.030636 63 H s : 0.816248 s : 0.816248 pz : 0.030645 p : 0.061650 px : 0.018079 py : 0.012926 64 H s : 0.810088 s : 0.810088 pz : 0.013493 p : 0.060688 px : 0.033964 py : 0.013231 65 H s : 0.814304 s : 0.814304 pz : 0.017219 p : 0.061565 px : 0.013784 py : 0.030563 66 H s : 0.783518 s : 0.783518 pz : 0.013528 p : 0.061625 px : 0.013773 py : 0.034324 67 H s : 0.813603 s : 0.813603 pz : 0.033562 p : 0.061381 px : 0.013012 py : 0.014808 68 H s : 0.808682 s : 0.808682 pz : 0.015354 p : 0.060662 px : 0.030152 py : 0.015157 69 H s : 0.814520 s : 0.814520 pz : 0.013112 p : 0.061582 px : 0.013011 py : 0.035459 70 H s : 0.815453 s : 0.815453 pz : 0.019908 p : 0.061595 px : 0.023854 py : 0.017834 71 H s : 0.811387 s : 0.811387 pz : 0.013727 p : 0.060660 px : 0.031022 py : 0.015911 72 H s : 0.815826 s : 0.815826 pz : 0.012984 p : 0.061316 px : 0.013313 py : 0.035018 73 H s : 0.784731 s : 0.784731 pz : 0.015406 p : 0.061367 px : 0.031574 py : 0.014388 74 H s : 0.815732 s : 0.815732 pz : 0.032921 p : 0.061863 px : 0.013530 py : 0.015412 75 H s : 0.814564 s : 0.814564 pz : 0.015101 p : 0.061807 px : 0.031735 py : 0.014971 76 H s : 0.808546 s : 0.808546 pz : 0.012973 p : 0.060837 px : 0.020975 py : 0.026890 77 H s : 0.813940 s : 0.813940 pz : 0.020741 p : 0.061576 px : 0.017057 py : 0.023778 78 H s : 0.811679 s : 0.811679 pz : 0.015493 p : 0.061279 px : 0.030655 py : 0.015130 79 H s : 0.810022 s : 0.810022 pz : 0.012393 p : 0.060805 px : 0.021082 py : 0.027331 80 H s : 0.787390 s : 0.787390 pz : 0.015524 p : 0.058723 px : 0.025146 py : 0.018053 81 H s : 0.787906 s : 0.787906 pz : 0.017280 p : 0.058840 px : 0.025241 py : 0.016320 82 H s : 0.787547 s : 0.787547 pz : 0.035526 p : 0.058800 px : 0.011094 py : 0.012180 83 H s : 0.788005 s : 0.788005 pz : 0.016110 p : 0.058839 px : 0.024879 py : 0.017851 84 H s : 0.787232 s : 0.787232 pz : 0.017026 p : 0.059273 px : 0.025659 py : 0.016589 85 H s : 0.779224 s : 0.779224 pz : 0.013251 p : 0.060799 px : 0.023268 py : 0.024280 SPIN 0 C s : 0.000675 s : 0.000675 pz : 0.002006 p : 0.002880 px : 0.000373 py : 0.000500 dz2 : 0.000442 d : 0.002033 dxz : 0.001510 dyz : 0.000018 dx2y2 : 0.000066 dxy : -0.000003 f0 : 0.000049 f : 0.000117 f+1 : 0.000017 f-1 : 0.000014 f+2 : 0.000015 f-2 : 0.000019 f+3 : 0.000001 f-3 : 0.000002 1 C s : 0.000290 s : 0.000290 pz : 0.000920 p : 0.001314 px : -0.000013 py : 0.000408 dz2 : 0.000520 d : 0.001406 dxz : 0.000066 dyz : 0.000686 dx2y2 : 0.000035 dxy : 0.000099 f0 : 0.000049 f : 0.000088 f+1 : 0.000007 f-1 : 0.000006 f+2 : 0.000002 f-2 : 0.000021 f+3 : 0.000001 f-3 : 0.000001 2 C s : 0.000517 s : 0.000517 pz : 0.001578 p : 0.001927 px : 0.000394 py : -0.000045 dz2 : 0.000539 d : 0.001578 dxz : 0.000124 dyz : 0.000873 dx2y2 : 0.000025 dxy : 0.000016 f0 : 0.000056 f : 0.000087 f+1 : -0.000003 f-1 : 0.000004 f+2 : 0.000024 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000001 3 C s : 0.000497 s : 0.000497 pz : 0.000177 p : 0.002742 px : 0.001207 py : 0.001358 dz2 : 0.000230 d : 0.002254 dxz : 0.000188 dyz : 0.000478 dx2y2 : 0.000297 dxy : 0.001060 f0 : 0.000001 f : 0.000150 f+1 : 0.000025 f-1 : 0.000040 f+2 : 0.000040 f-2 : 0.000003 f+3 : 0.000015 f-3 : 0.000026 4 C s : -0.000030 s : -0.000030 pz : 0.000004 p : 0.000023 px : -0.000002 py : 0.000021 dz2 : 0.000013 d : 0.000025 dxz : -0.000015 dyz : 0.000019 dx2y2 : -0.000002 dxy : 0.000011 f0 : -0.000001 f : 0.000021 f+1 : 0.000012 f-1 : 0.000010 f+2 : 0.000000 f-2 : -0.000001 f+3 : 0.000000 f-3 : 0.000001 5 C s : 0.000304 s : 0.000304 pz : 0.000295 p : 0.001134 px : 0.000610 py : 0.000230 dz2 : 0.000174 d : 0.000483 dxz : -0.000004 dyz : 0.000000 dx2y2 : 0.000027 dxy : 0.000285 f0 : 0.000002 f : 0.000020 f+1 : 0.000007 f-1 : 0.000000 f+2 : 0.000004 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000005 6 C s : 0.000185 s : 0.000185 pz : 0.000194 p : 0.000833 px : 0.000416 py : 0.000222 dz2 : 0.000087 d : 0.001958 dxz : 0.000483 dyz : 0.000282 dx2y2 : 0.000795 dxy : 0.000310 f0 : 0.000012 f : 0.000149 f+1 : 0.000007 f-1 : 0.000007 f+2 : 0.000010 f-2 : 0.000037 f+3 : 0.000003 f-3 : 0.000074 7 C s : 0.000134 s : 0.000134 pz : 0.000065 p : 0.000675 px : 0.000484 py : 0.000126 dz2 : -0.000020 d : -0.000020 dxz : -0.000004 dyz : 0.000017 dx2y2 : -0.000005 dxy : -0.000007 f0 : -0.000002 f : 0.000006 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000001 f-2 : -0.000001 f+3 : -0.000001 f-3 : 0.000003 8 C s : 0.000210 s : 0.000210 pz : 0.000214 p : 0.000739 px : 0.000555 py : -0.000030 dz2 : 0.000061 d : 0.000413 dxz : 0.000062 dyz : 0.000053 dx2y2 : -0.000007 dxy : 0.000244 f0 : 0.000000 f : 0.000009 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000007 9 C s : 0.000741 s : 0.000741 pz : 0.000353 p : 0.004533 px : 0.000599 py : 0.003581 dz2 : 0.000096 d : 0.001974 dxz : 0.000153 dyz : 0.000723 dx2y2 : 0.000961 dxy : 0.000041 f0 : 0.000010 f : 0.000143 f+1 : 0.000003 f-1 : 0.000060 f+2 : 0.000008 f-2 : 0.000028 f+3 : 0.000014 f-3 : 0.000019 10 C s : 0.000023 s : 0.000023 pz : 0.000095 p : 0.000415 px : 0.000003 py : 0.000317 dz2 : -0.000004 d : 0.000118 dxz : 0.000021 dyz : 0.000101 dx2y2 : -0.000007 dxy : 0.000006 f0 : -0.000001 f : 0.000032 f+1 : 0.000005 f-1 : 0.000023 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 11 C s : 0.000294 s : 0.000294 pz : 0.000350 p : 0.001266 px : -0.000000 py : 0.000916 dz2 : 0.000244 d : 0.000602 dxz : -0.000002 dyz : 0.000015 dx2y2 : 0.000150 dxy : 0.000195 f0 : 0.000006 f : 0.000033 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000001 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000007 12 C s : 0.000568 s : 0.000568 pz : 0.000351 p : 0.002891 px : 0.001954 py : 0.000586 dz2 : 0.000033 d : 0.001873 dxz : 0.000745 dyz : 0.000148 dx2y2 : 0.000064 dxy : 0.000883 f0 : 0.000021 f : 0.000155 f+1 : 0.000003 f-1 : 0.000018 f+2 : 0.000051 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000057 13 C s : 0.000272 s : 0.000272 pz : 0.000200 p : 0.001498 px : 0.000580 py : 0.000718 dz2 : -0.000019 d : 0.000110 dxz : 0.000097 dyz : -0.000012 dx2y2 : 0.000001 dxy : 0.000042 f0 : 0.000004 f : 0.000018 f+1 : 0.000007 f-1 : 0.000002 f+2 : 0.000003 f-2 : -0.000001 f+3 : 0.000001 f-3 : 0.000003 14 C s : 0.000225 s : 0.000225 pz : 0.000293 p : 0.000980 px : 0.000219 py : 0.000468 dz2 : 0.000095 d : 0.000555 dxz : 0.000196 dyz : 0.000005 dx2y2 : 0.000164 dxy : 0.000094 f0 : 0.000000 f : 0.000023 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000009 15 C s : 0.000806 s : 0.000806 pz : 0.000313 p : 0.004238 px : 0.003186 py : 0.000739 dz2 : 0.000620 d : 0.001942 dxz : 0.000540 dyz : 0.000016 dx2y2 : -0.000009 dxy : 0.000775 f0 : 0.000008 f : 0.000140 f+1 : 0.000029 f-1 : 0.000004 f+2 : 0.000026 f-2 : -0.000003 f+3 : 0.000001 f-3 : 0.000074 16 C s : -0.000019 s : -0.000019 pz : -0.000040 p : 0.000073 px : 0.000086 py : 0.000028 dz2 : -0.000000 d : 0.000443 dxz : 0.000012 dyz : 0.000031 dx2y2 : 0.000420 dxy : -0.000020 f0 : 0.000001 f : 0.000040 f+1 : 0.000001 f-1 : 0.000005 f+2 : 0.000015 f-2 : 0.000003 f+3 : 0.000010 f-3 : 0.000005 17 C s : 0.000298 s : 0.000298 pz : 0.000143 p : 0.000785 px : 0.000436 py : 0.000206 dz2 : 0.000102 d : 0.000227 dxz : 0.000013 dyz : 0.000002 dx2y2 : -0.000019 dxy : 0.000130 f0 : 0.000004 f : 0.000038 f+1 : 0.000025 f-1 : 0.000003 f+2 : 0.000003 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 18 C s : 0.000497 s : 0.000497 pz : 0.000298 p : 0.003159 px : 0.000495 py : 0.002366 dz2 : 0.000023 d : 0.001434 dxz : 0.000027 dyz : 0.000674 dx2y2 : 0.000611 dxy : 0.000099 f0 : 0.000018 f : 0.000125 f+1 : 0.000009 f-1 : 0.000006 f+2 : 0.000004 f-2 : 0.000036 f+3 : 0.000010 f-3 : 0.000042 19 C s : 0.000147 s : 0.000147 pz : 0.000250 p : 0.000893 px : 0.000040 py : 0.000603 dz2 : 0.000089 d : 0.000514 dxz : 0.000015 dyz : 0.000093 dx2y2 : 0.000236 dxy : 0.000081 f0 : -0.000000 f : 0.000026 f+1 : 0.000003 f-1 : 0.000000 f+2 : 0.000008 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000009 20 C s : 0.000143 s : 0.000143 pz : 0.000119 p : 0.000831 px : 0.000109 py : 0.000603 dz2 : -0.000013 d : 0.000096 dxz : 0.000031 dyz : 0.000068 dx2y2 : 0.000009 dxy : 0.000000 f0 : 0.000006 f : 0.000024 f+1 : 0.000001 f-1 : 0.000012 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000002 21 C s : -0.000004 s : -0.000004 pz : 0.000013 p : 0.000036 px : 0.000004 py : 0.000019 dz2 : -0.000002 d : 0.000006 dxz : -0.000004 dyz : 0.000003 dx2y2 : 0.000001 dxy : 0.000009 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 22 C s : 0.000012 s : 0.000012 pz : 0.000030 p : 0.000025 px : 0.000001 py : -0.000006 dz2 : 0.000005 d : 0.000013 dxz : -0.000001 dyz : 0.000002 dx2y2 : 0.000003 dxy : 0.000003 f0 : 0.000000 f : 0.000001 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 23 C s : 0.000001 s : 0.000001 pz : 0.000007 p : 0.000025 px : 0.000005 py : 0.000014 dz2 : -0.000000 d : -0.000006 dxz : -0.000001 dyz : -0.000004 dx2y2 : -0.000001 dxy : -0.000000 f0 : -0.000000 f : -0.000001 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 24 C s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000023 px : -0.000008 py : -0.000014 dz2 : 0.000002 d : 0.000005 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000002 dxy : 0.000001 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 25 C s : 0.000002 s : 0.000002 pz : 0.000011 p : 0.000026 px : 0.000004 py : 0.000011 dz2 : 0.000001 d : -0.000002 dxz : 0.000002 dyz : -0.000004 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 26 C s : 0.000016 s : 0.000016 pz : 0.000050 p : 0.000053 px : 0.000022 py : -0.000019 dz2 : 0.000013 d : 0.000018 dxz : -0.000002 dyz : 0.000002 dx2y2 : 0.000002 dxy : 0.000003 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 27 Fes : 0.019790 s : 0.019790 pz : 0.032940 p : 0.105581 px : 0.037654 py : 0.034986 dz2 : 0.886225 d : 3.561110 dxz : 0.878198 dyz : 0.640075 dx2y2 : 0.862967 dxy : 0.293646 f0 : -0.000008 f : -0.000019 f+1 : 0.000007 f-1 : -0.000002 f+2 : -0.000001 f-2 : 0.000012 f+3 : -0.000012 f-3 : -0.000015 28 Cls : 0.002203 s : 0.002203 pz : 0.030879 p : 0.100441 px : 0.037998 py : 0.031563 dz2 : 0.002730 d : 0.010449 dxz : 0.004067 dyz : 0.003646 dx2y2 : 0.000134 dxy : -0.000127 f0 : 0.000503 f : 0.001284 f+1 : 0.000407 f-1 : 0.000357 f+2 : 0.000029 f-2 : -0.000012 f+3 : 0.000000 f-3 : -0.000000 29 P s : 0.006244 s : 0.006244 pz : 0.014184 p : 0.025683 px : 0.001416 py : 0.010082 dz2 : 0.003715 d : 0.008281 dxz : 0.000799 dyz : -0.000337 dx2y2 : 0.002749 dxy : 0.001354 f0 : 0.000478 f : 0.003003 f+1 : 0.000262 f-1 : 0.000463 f+2 : 0.000209 f-2 : 0.000355 f+3 : 0.001031 f-3 : 0.000204 30 Sis : 0.000351 s : 0.000351 pz : 0.000289 p : 0.000896 px : 0.000235 py : 0.000372 dz2 : 0.000754 d : 0.000592 dxz : -0.000074 dyz : -0.000066 dx2y2 : 0.000004 dxy : -0.000027 f0 : 0.000578 f : 0.000567 f+1 : -0.000024 f-1 : -0.000006 f+2 : 0.000001 f-2 : 0.000012 f+3 : 0.000009 f-3 : -0.000003 31 P s : 0.007421 s : 0.007421 pz : 0.013091 p : 0.028660 px : 0.014626 py : 0.000943 dz2 : 0.004557 d : 0.000906 dxz : -0.000496 dyz : 0.000238 dx2y2 : 0.000283 dxy : -0.003676 f0 : 0.000545 f : 0.002528 f+1 : 0.000865 f-1 : 0.000055 f+2 : 0.000176 f-2 : 0.000125 f+3 : 0.000835 f-3 : -0.000072 32 P s : 0.006030 s : 0.006030 pz : 0.015820 p : 0.026553 px : 0.000809 py : 0.009924 dz2 : 0.003491 d : 0.007459 dxz : 0.000704 dyz : -0.000737 dx2y2 : 0.002595 dxy : 0.001406 f0 : 0.000415 f : 0.002977 f+1 : 0.000252 f-1 : 0.000577 f+2 : 0.000375 f-2 : 0.000235 f+3 : 0.000866 f-3 : 0.000257 33 H s : 0.000044 s : 0.000044 pz : 0.000051 p : 0.000066 px : 0.000007 py : 0.000009 34 H s : 0.001269 s : 0.001269 pz : 0.000041 p : 0.000061 px : -0.000011 py : 0.000032 35 H s : 0.000767 s : 0.000767 pz : 0.000019 p : 0.000032 px : 0.000014 py : -0.000000 36 H s : 0.000081 s : 0.000081 pz : 0.000025 p : 0.000029 px : -0.000002 py : 0.000006 37 H s : -0.000061 s : -0.000061 pz : 0.000026 p : 0.000038 px : 0.000016 py : -0.000003 38 H s : 0.001364 s : 0.001364 pz : 0.000026 p : 0.000022 px : 0.000004 py : -0.000007 39 H s : -0.000155 s : -0.000155 pz : -0.000003 p : -0.000024 px : -0.000019 py : -0.000002 40 H s : -0.000062 s : -0.000062 pz : -0.000001 p : -0.000002 px : -0.000001 py : 0.000001 41 H s : 0.000005 s : 0.000005 pz : -0.000002 p : -0.000004 px : -0.000003 py : 0.000001 42 H s : 0.000020 s : 0.000020 pz : 0.000007 p : 0.000023 px : 0.000012 py : 0.000003 43 H s : 0.000385 s : 0.000385 pz : 0.000015 p : 0.000036 px : 0.000022 py : -0.000000 44 H s : -0.000023 s : -0.000023 pz : 0.000007 p : 0.000031 px : 0.000023 py : 0.000002 45 H s : -0.000018 s : -0.000018 pz : 0.000002 p : 0.000001 px : 0.000000 py : -0.000002 46 H s : 0.000060 s : 0.000060 pz : 0.000004 p : 0.000068 px : 0.000060 py : 0.000003 47 H s : -0.000039 s : -0.000039 pz : -0.000001 p : 0.000008 px : 0.000008 py : 0.000002 48 H s : -0.000005 s : -0.000005 pz : 0.000003 p : 0.000013 px : 0.000009 py : 0.000001 49 H s : 0.000031 s : 0.000031 pz : 0.000002 p : 0.000015 px : 0.000014 py : -0.000002 50 H s : 0.000311 s : 0.000311 pz : 0.000009 p : 0.000025 px : 0.000022 py : -0.000006 51 H s : -0.000005 s : -0.000005 pz : 0.000004 p : 0.000019 px : 0.000018 py : -0.000002 52 H s : 0.000075 s : 0.000075 pz : -0.000001 p : 0.000042 px : 0.000049 py : -0.000005 53 H s : -0.000074 s : -0.000074 pz : -0.000003 p : 0.000030 px : 0.000000 py : 0.000033 54 H s : 0.000009 s : 0.000009 pz : 0.000000 p : 0.000004 px : 0.000001 py : 0.000003 55 H s : -0.000034 s : -0.000034 pz : 0.000004 p : 0.000008 px : 0.000001 py : 0.000003 56 H s : 0.000049 s : 0.000049 pz : 0.000011 p : 0.000025 px : -0.000001 py : 0.000015 57 H s : -0.000033 s : -0.000033 pz : 0.000008 p : 0.000033 px : 0.000004 py : 0.000022 58 H s : 0.000481 s : 0.000481 pz : 0.000021 p : 0.000036 px : -0.000004 py : 0.000019 59 H s : 0.000010 s : 0.000010 pz : 0.000003 p : 0.000041 px : 0.000023 py : 0.000015 60 H s : 0.000467 s : 0.000467 pz : 0.000032 p : 0.000201 px : 0.000072 py : 0.000097 61 H s : -0.000015 s : -0.000015 pz : 0.000006 p : 0.000029 px : 0.000004 py : 0.000020 62 H s : 0.000007 s : 0.000007 pz : 0.000007 p : 0.000029 px : 0.000009 py : 0.000013 63 H s : 0.000065 s : 0.000065 pz : 0.000005 p : 0.000018 px : 0.000003 py : 0.000009 64 H s : 0.000396 s : 0.000396 pz : 0.000013 p : 0.000031 px : -0.000005 py : 0.000023 65 H s : -0.000009 s : -0.000009 pz : 0.000007 p : 0.000025 px : 0.000003 py : 0.000015 66 H s : 0.000830 s : 0.000830 pz : 0.000005 p : 0.000173 px : 0.000161 py : 0.000008 67 H s : 0.000010 s : 0.000010 pz : -0.000000 p : -0.000004 px : -0.000003 py : -0.000001 68 H s : 0.000160 s : 0.000160 pz : 0.000002 p : 0.000008 px : -0.000002 py : 0.000008 69 H s : 0.000049 s : 0.000049 pz : -0.000001 p : 0.000008 px : 0.000009 py : 0.000000 70 H s : -0.000006 s : -0.000006 pz : 0.000003 p : 0.000009 px : 0.000002 py : 0.000004 71 H s : 0.000028 s : 0.000028 pz : -0.000003 p : 0.000003 px : -0.000000 py : 0.000006 72 H s : 0.000156 s : 0.000156 pz : -0.000000 p : 0.000047 px : 0.000006 py : 0.000042 73 H s : -0.000082 s : -0.000082 pz : 0.000002 p : 0.000044 px : 0.000020 py : 0.000022 74 H s : 0.000030 s : 0.000030 pz : 0.000006 p : 0.000023 px : -0.000000 py : 0.000017 75 H s : -0.000009 s : -0.000009 pz : 0.000010 p : 0.000024 px : 0.000002 py : 0.000012 76 H s : 0.000381 s : 0.000381 pz : 0.000013 p : 0.000027 px : 0.000006 py : 0.000008 77 H s : 0.000102 s : 0.000102 pz : 0.000008 p : 0.000086 px : 0.000002 py : 0.000076 78 H s : 0.000017 s : 0.000017 pz : 0.000003 p : 0.000015 px : 0.000002 py : 0.000011 79 H s : -0.000018 s : -0.000018 pz : 0.000004 p : 0.000014 px : 0.000005 py : 0.000005 80 H s : 0.000019 s : 0.000019 pz : 0.000000 p : 0.000002 px : 0.000000 py : 0.000001 81 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000001 px : 0.000000 py : 0.000000 82 H s : 0.000003 s : 0.000003 pz : -0.000000 p : -0.000001 px : -0.000000 py : -0.000000 83 H s : -0.000001 s : -0.000001 pz : 0.000000 p : 0.000001 px : 0.000000 py : 0.000000 84 H s : 0.000047 s : 0.000047 pz : 0.000008 p : 0.000012 px : 0.000004 py : 0.000000 85 H s : 0.000145 s : 0.000145 pz : -0.000003 p : 0.000015 px : -0.000003 py : 0.000021 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.4801 6.0000 -0.4801 3.9581 3.9581 0.0000 1 C 6.4718 6.0000 -0.4718 3.9072 3.9072 0.0000 2 C 6.4668 6.0000 -0.4668 3.8776 3.8776 0.0000 3 C 6.0921 6.0000 -0.0921 3.8392 3.8392 0.0000 4 C 6.4312 6.0000 -0.4312 3.8339 3.8339 0.0000 5 C 6.4058 6.0000 -0.4058 3.8297 3.8297 0.0000 6 C 6.0880 6.0000 -0.0880 3.8268 3.8268 0.0000 7 C 6.4336 6.0000 -0.4336 3.8154 3.8154 0.0000 8 C 6.4229 6.0000 -0.4229 3.8307 3.8307 0.0000 9 C 6.0893 6.0000 -0.0893 3.8367 3.8366 0.0001 10 C 6.4262 6.0000 -0.4262 3.8321 3.8321 0.0000 11 C 6.4080 6.0000 -0.4080 3.8351 3.8351 0.0000 12 C 6.0653 6.0000 -0.0653 3.8313 3.8313 0.0001 13 C 6.4346 6.0000 -0.4346 3.8262 3.8262 0.0000 14 C 6.4247 6.0000 -0.4247 3.8391 3.8391 0.0000 15 C 6.0490 6.0000 -0.0490 3.6975 3.6975 0.0000 16 C 6.4503 6.0000 -0.4503 3.8394 3.8394 -0.0000 17 C 6.4433 6.0000 -0.4433 3.8968 3.8968 0.0000 18 C 6.0989 6.0000 -0.0989 3.8440 3.8440 0.0000 19 C 6.4145 6.0000 -0.4145 3.8455 3.8455 0.0000 20 C 6.4366 6.0000 -0.4366 3.8156 3.8156 0.0000 21 C 6.0173 6.0000 -0.0173 3.7291 3.7291 -0.0000 22 C 6.2166 6.0000 -0.2166 3.8392 3.8392 0.0000 23 C 6.1973 6.0000 -0.1973 3.8942 3.8942 0.0000 24 C 6.1362 6.0000 -0.1362 3.8323 3.8323 0.0000 25 C 6.1979 6.0000 -0.1979 3.8793 3.8793 0.0000 26 C 6.1758 6.0000 -0.1758 3.7948 3.7948 0.0000 27 Fe 25.6171 26.0000 0.3829 6.2627 2.8551 3.4076 28 Cl 17.5405 17.0000 -0.5405 0.8478 0.8424 0.0053 29 P 14.7214 15.0000 0.2786 3.6057 3.6033 0.0024 30 Si 13.5470 14.0000 0.4530 3.9138 3.9138 0.0000 31 P 14.7256 15.0000 0.2744 3.6045 3.6016 0.0029 32 P 14.7413 15.0000 0.2587 3.6248 3.6224 0.0024 33 H 0.8088 1.0000 0.1912 0.9463 0.9463 0.0000 34 H 0.8171 1.0000 0.1829 0.9532 0.9532 0.0000 35 H 0.8155 1.0000 0.1845 0.9560 0.9560 0.0000 36 H 0.8138 1.0000 0.1862 0.9557 0.9557 0.0000 37 H 0.8107 1.0000 0.1893 0.9492 0.9492 -0.0000 38 H 0.8201 1.0000 0.1799 0.9536 0.9536 0.0000 39 H 0.8625 1.0000 0.1375 0.9957 0.9957 0.0000 40 H 0.8544 1.0000 0.1456 0.9649 0.9649 0.0000 41 H 0.8596 1.0000 0.1404 0.9666 0.9666 -0.0000 42 H 0.8563 1.0000 0.1437 0.9649 0.9649 0.0000 43 H 0.8565 1.0000 0.1435 0.9649 0.9649 0.0000 44 H 0.8619 1.0000 0.1381 0.9656 0.9656 0.0000 45 H 0.8780 1.0000 0.1220 0.9443 0.9443 0.0000 46 H 0.8608 1.0000 0.1392 0.9927 0.9927 0.0000 47 H 0.8555 1.0000 0.1445 0.9651 0.9651 0.0000 48 H 0.8509 1.0000 0.1491 0.9658 0.9658 0.0000 49 H 0.8564 1.0000 0.1436 0.9648 0.9648 0.0000 50 H 0.8526 1.0000 0.1474 0.9642 0.9642 0.0000 51 H 0.8590 1.0000 0.1410 0.9662 0.9662 0.0000 52 H 0.8657 1.0000 0.1343 0.9257 0.9257 0.0000 53 H 0.8632 1.0000 0.1368 0.9942 0.9942 0.0000 54 H 0.8587 1.0000 0.1413 0.9667 0.9667 0.0000 55 H 0.8526 1.0000 0.1474 0.9648 0.9648 0.0000 56 H 0.8549 1.0000 0.1451 0.9648 0.9648 0.0000 57 H 0.8611 1.0000 0.1389 0.9656 0.9656 0.0000 58 H 0.8554 1.0000 0.1446 0.9646 0.9646 0.0000 59 H 0.8875 1.0000 0.1125 0.9376 0.9376 0.0000 60 H 0.8626 1.0000 0.1374 0.9906 0.9906 0.0000 61 H 0.8539 1.0000 0.1461 0.9646 0.9646 0.0000 62 H 0.8509 1.0000 0.1491 0.9655 0.9655 0.0000 63 H 0.8548 1.0000 0.1452 0.9646 0.9646 0.0000 64 H 0.8523 1.0000 0.1477 0.9639 0.9639 0.0000 65 H 0.8587 1.0000 0.1413 0.9663 0.9663 0.0000 66 H 0.8762 1.0000 0.1238 0.9502 0.9502 0.0000 67 H 0.8460 1.0000 0.1540 0.9570 0.9570 0.0000 68 H 0.8498 1.0000 0.1502 0.9671 0.9671 0.0000 69 H 0.8577 1.0000 0.1423 0.9604 0.9604 0.0000 70 H 0.8516 1.0000 0.1484 0.9641 0.9641 0.0000 71 H 0.8555 1.0000 0.1445 0.9669 0.9669 0.0000 72 H 0.8629 1.0000 0.1371 0.9662 0.9662 0.0000 73 H 0.8807 1.0000 0.1193 0.9434 0.9434 0.0000 74 H 0.8586 1.0000 0.1414 0.9675 0.9675 0.0000 75 H 0.8586 1.0000 0.1414 0.9661 0.9661 0.0000 76 H 0.8537 1.0000 0.1463 0.9651 0.9651 0.0000 77 H 0.8613 1.0000 0.1387 0.9931 0.9931 0.0000 78 H 0.8480 1.0000 0.1520 0.9604 0.9604 0.0000 79 H 0.8512 1.0000 0.1488 0.9653 0.9653 0.0000 80 H 0.8347 1.0000 0.1653 0.9634 0.9634 -0.0000 81 H 0.8372 1.0000 0.1628 0.9648 0.9648 -0.0000 82 H 0.8328 1.0000 0.1672 0.9605 0.9605 0.0000 83 H 0.8374 1.0000 0.1626 0.9652 0.9652 0.0000 84 H 0.8289 1.0000 0.1711 0.9538 0.9538 0.0000 85 H 0.8674 1.0000 0.1326 0.9277 0.9277 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 30-Si) : 0.9801 B( 0-C , 31-P ) : 0.9853 B( 0-C , 33-H ) : 0.9311 B( 0-C , 34-H ) : 0.9227 B( 1-C , 30-Si) : 0.9389 B( 1-C , 32-P ) : 0.9849 B( 1-C , 35-H ) : 0.9342 B( 1-C , 36-H ) : 0.9311 B( 2-C , 29-P ) : 0.9978 B( 2-C , 30-Si) : 0.9307 B( 2-C , 37-H ) : 0.9411 B( 2-C , 38-H ) : 0.9272 B( 3-C , 4-C ) : 0.9368 B( 3-C , 5-C ) : 0.9409 B( 3-C , 31-P ) : 0.9707 B( 3-C , 85-H ) : 0.9467 B( 4-C , 39-H ) : 0.9714 B( 4-C , 40-H ) : 0.9707 B( 4-C , 41-H ) : 0.9744 B( 5-C , 42-H ) : 0.9769 B( 5-C , 43-H ) : 0.9702 B( 5-C , 44-H ) : 0.9707 B( 6-C , 7-C ) : 0.9296 B( 6-C , 8-C ) : 0.9311 B( 6-C , 31-P ) : 0.9627 B( 6-C , 45-H ) : 0.9511 B( 7-C , 46-H ) : 0.9765 B( 7-C , 47-H ) : 0.9741 B( 7-C , 48-H ) : 0.9667 B( 8-C , 49-H ) : 0.9751 B( 8-C , 50-H ) : 0.9694 B( 8-C , 51-H ) : 0.9772 B( 9-C , 10-C ) : 0.9390 B( 9-C , 11-C ) : 0.9418 B( 9-C , 32-P ) : 0.9604 B( 9-C , 52-H ) : 0.9483 B( 10-C , 53-H ) : 0.9725 B( 10-C , 54-H ) : 0.9727 B( 10-C , 55-H ) : 0.9708 B( 11-C , 56-H ) : 0.9762 B( 11-C , 57-H ) : 0.9724 B( 11-C , 58-H ) : 0.9697 B( 12-C , 13-C ) : 0.9269 B( 12-C , 14-C ) : 0.9396 B( 12-C , 32-P ) : 0.9683 B( 12-C , 59-H ) : 0.9498 B( 13-C , 60-H ) : 0.9761 B( 13-C , 61-H ) : 0.9719 B( 13-C , 62-H ) : 0.9696 B( 14-C , 63-H ) : 0.9736 B( 14-C , 64-H ) : 0.9692 B( 14-C , 65-H ) : 0.9751 B( 15-C , 16-C ) : 0.9221 B( 15-C , 17-C ) : 0.9487 B( 15-C , 29-P ) : 0.8945 B( 15-C , 66-H ) : 0.9490 B( 16-C , 67-H ) : 0.9747 B( 16-C , 68-H ) : 0.9714 B( 16-C , 69-H ) : 0.9753 B( 17-C , 70-H ) : 0.9740 B( 17-C , 71-H ) : 0.9707 B( 17-C , 72-H ) : 0.9724 B( 18-C , 19-C ) : 0.9486 B( 18-C , 20-C ) : 0.9257 B( 18-C , 29-P ) : 0.9683 B( 18-C , 73-H ) : 0.9509 B( 19-C , 74-H ) : 0.9756 B( 19-C , 75-H ) : 0.9688 B( 19-C , 76-H ) : 0.9704 B( 20-C , 77-H ) : 0.9745 B( 20-C , 78-H ) : 0.9681 B( 20-C , 79-H ) : 0.9734 B( 21-C , 22-C ) : 1.3222 B( 21-C , 26-C ) : 1.3229 B( 21-C , 30-Si) : 1.0050 B( 22-C , 23-C ) : 1.4206 B( 22-C , 80-H ) : 0.9599 B( 23-C , 24-C ) : 1.3838 B( 23-C , 81-H ) : 0.9744 B( 24-C , 25-C ) : 1.3899 B( 24-C , 82-H ) : 0.9693 B( 25-C , 26-C ) : 1.4031 B( 25-C , 83-H ) : 0.9752 B( 26-C , 84-H ) : 0.9586 B( 27-Fe, 28-Cl) : 0.7653 B( 27-Fe, 29-P ) : 0.6261 B( 27-Fe, 31-P ) : 0.6128 B( 27-Fe, 32-P ) : 0.6287 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 10 min 7 sec Total time .... 607.314 sec Sum of individual times .... 607.712 sec (100.1%) SCF preparation .... 3.389 sec ( 0.6%) Fock matrix formation .... 553.861 sec ( 91.2%) Startup .... 2.472 sec ( 0.4% of F) Split-RI-J .... 37.428 sec ( 6.8% of F) Chain of spheres X .... 407.791 sec ( 73.6% of F) XC integration .... 57.795 sec ( 10.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 5.675 sec ( 9.8% of XC) Density eval. .... 30.791 sec ( 53.3% of XC) XC-Functional eval. .... 0.534 sec ( 0.9% of XC) XC-Potential eval. .... 14.171 sec ( 24.5% of XC) CPCM terms .... 42.257 sec ( 7.6% of F) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 6.434 sec ( 1.1%) Total Energy calculation .... 2.892 sec ( 0.5%) Population analysis .... 1.723 sec ( 0.3%) Orbital Transformation .... 4.909 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 26.735 sec ( 4.4%) SOSCF solution .... 7.768 sec ( 1.3%) Finished LeanSCF after 608.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 356.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... P3FeCl_B3LYP_Def2_TZVP_Solvent_HFC_CAM-B3LYP_solvent_M5_chi_frame.gbw Number of atoms ... 86 Number of basis functions ... 1385 Max core memory ... 4000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 83 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 86 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 17.0325, 9.5335, 25.8294) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) Calculating integrals ... SD/FC/EFG integrals done ( 44.4 sec) Property integrals calculated in 44.9 sec Maximum memory used throughout the entire PROPINT-calculation: 224.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -4098.257586970933 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... P3FeCl_B3LYP_Def2_TZVP_Solvent_HFC_CAM-B3LYP_solvent_M5_chi_frame.gbw Number of atoms ... 86 Number of basis functions ... 1385 Max core memory ... 4000 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 17.032515 9.533525 25.829420 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... YES ( 83 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 5 Irrep : 0 Energy : -4098.2575869709326071 Eh Relativity type : Basis : AO X Y Z Electronic contribution: 0.808537402 -2.173775605 -8.798629610 Nuclear contribution : -0.637437699 1.990625705 11.626564847 ----------------------------------------- Total Dipole Moment : 0.171099703 -0.183149900 2.827935236 ----------------------------------------- Magnitude (a.u.) : 2.839020376 Magnitude (Debye) : 7.216216314 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003264 0.002768 0.002675 Rotational constants in MHz : 97.842536 82.974254 80.185225 Dipole components along the rotational axes: x,y,z [a.u.] : 2.836977 -0.099813 0.040423 x,y,z [Debye]: 7.211023 -0.253705 0.102748 Dipole moment calculation done in 0.2 sec ----------------------------------------- ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE (83 nuclei) ----------------------------------------- Number of nuclei to compute A(iso) : 83 Number of nuclei to compute A(dip) : 83 Number of nuclei to compute A(orb) : 0 Number of nuclei to compute A(dia) : 0 Number of nuclei to compute EFG : 0 Number of nuclei to compute Rho(0) : 0 Relativistic treatment : Off Method : SCF Type of density : Electron Density Multiplicity : 5 Irrep : 0 Energy : -4098.2575869709326071 Eh Relativity type : Basis : AO ----------------------------------------------------------- Nucleus 33H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.4227 0.7479 -1.2388 0.7479 -0.3376 -1.2698 -1.2388 -1.2698 0.8326 A(FC) 0.0241 0.0241 0.0241 A(SD) -1.1480 -1.2176 2.3656 ---------- ---------- ---------- A(Tot) -1.1239 -1.1935 2.3897 A(iso)= 0.0241 Orientation: X 0.5497558 0.6989465 -0.4574301 Y -0.8154495 0.3303086 -0.4753296 Z -0.1811369 0.6343264 0.7515447 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 34H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.0593 0.0836 -1.2625 0.0836 0.1387 -0.1750 -1.2625 -0.1750 1.8196 A(FC) 1.0059 1.0059 1.0059 A(SD) -0.9202 -0.8456 1.7658 ---------- ---------- ---------- A(Tot) 0.0857 0.1602 2.7717 A(iso)= 1.0059 Orientation: X 0.5532994 0.5838083 0.5941612 Y 0.6862483 -0.7237832 0.0721183 Z 0.4721472 0.3678392 -0.8011063 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 35H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1898 0.2367 0.4236 0.2367 0.2437 1.0564 0.4236 1.0564 1.7001 A(FC) 0.5847 0.5847 0.5847 A(SD) -0.8626 -0.9004 1.7630 ---------- ---------- ---------- A(Tot) -0.2779 -0.3158 2.3477 A(iso)= 0.5847 Orientation: X 0.9200023 -0.3440086 0.1877600 Y 0.2280047 0.8594755 0.4575103 Z -0.3187626 -0.3781004 0.8691550 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 36H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.9347 -0.3893 -0.6104 -0.3893 -0.1233 1.5328 -0.6104 1.5328 1.2143 A(FC) 0.0521 0.0521 0.0521 A(SD) -1.1431 -1.1809 2.3240 ---------- ---------- ---------- A(Tot) -1.0910 -1.1288 2.3761 A(iso)= 0.0521 Orientation: X 0.9507764 -0.2244758 -0.2136232 Y 0.3060991 0.7876745 0.5346702 Z 0.0482451 -0.5737417 0.8176141 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 37H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1992 -0.3403 1.7722 -0.3403 -1.2469 -0.5221 1.7722 -0.5221 1.2075 A(FC) -0.0795 -0.0795 -0.0795 A(SD) -1.2682 -1.3254 2.5936 ---------- ---------- ---------- A(Tot) -1.3477 -1.4049 2.5140 A(iso)= -0.0795 Orientation: X 0.2613718 -0.7905754 0.5537828 Y 0.9651066 0.2045726 -0.1634605 Z 0.0159390 0.5771833 0.8164590 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 38H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.3777 -0.3647 0.6369 -0.3647 0.8206 -1.0373 0.6369 -1.0373 1.9812 A(FC) 1.0598 1.0598 1.0598 A(SD) -0.9044 -0.8466 1.7510 ---------- ---------- ---------- A(Tot) 0.1554 0.2132 2.8109 A(iso)= 1.0598 Orientation: X 0.9497863 0.1205048 0.2887640 Y 0.0360657 0.8745529 -0.4835870 Z -0.3108140 0.4697188 0.8262923 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 39H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.6811 1.5824 1.7838 1.5824 -1.0184 0.8345 1.7838 0.8345 -0.6724 A(FC) -0.0033 -0.0033 -0.0033 A(SD) -1.6277 -1.7460 3.3737 ---------- ---------- ---------- A(Tot) -1.6310 -1.7493 3.3705 A(iso)= -0.0033 Orientation: X 0.4295276 0.3869757 -0.8159386 Y 0.1112355 -0.9193241 -0.3774517 Z -0.8961767 0.0713646 -0.4379206 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 40H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.5244 0.8044 0.3829 0.8044 -0.1484 0.2619 0.3829 0.2619 -0.5255 A(FC) -0.0498 -0.0498 -0.0498 A(SD) -0.6004 -0.6351 1.2355 ---------- ---------- ---------- A(Tot) -0.6503 -0.6849 1.1857 A(iso)= -0.0498 Orientation: X 0.3054661 0.5118007 -0.8029636 Y 0.0071861 -0.8444844 -0.5355319 Z -0.9521758 0.1578167 -0.2616392 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 41H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.2626 0.4467 0.4323 0.4467 -0.6382 0.0900 0.4323 0.0900 -0.6068 A(FC) 0.0059 0.0059 0.0059 A(SD) -0.7061 -0.7448 1.4509 ---------- ---------- ---------- A(Tot) -0.7003 -0.7389 1.4568 A(iso)= 0.0059 Orientation: X 0.1663398 0.2475068 -0.9545006 Y 0.2029181 -0.9558605 -0.2124970 Z -0.9649639 -0.1583388 -0.2092213 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 42H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.3218 0.5638 -0.5359 0.5638 -0.1772 -0.3580 -0.5359 -0.3580 -0.1510 A(FC) -0.0022 -0.0022 -0.0022 A(SD) -0.4971 -0.5432 1.0402 ---------- ---------- ---------- A(Tot) -0.4992 -0.5453 1.0381 A(iso)= -0.0022 Orientation: X 0.4756855 0.4823920 0.7355415 Y 0.1336426 -0.8661354 0.4816110 Z 0.8694038 -0.1307957 -0.4764762 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 43H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.6342 0.5578 -0.1798 0.5578 0.3271 -0.1106 -0.1798 -0.1106 -0.0580 A(FC) 0.3011 0.3011 0.3011 A(SD) -0.3774 -0.4188 0.7963 ---------- ---------- ---------- A(Tot) -0.0763 -0.1177 1.0974 A(iso)= 0.3011 Orientation: X -0.3151278 0.5341017 0.7844933 Y 0.6301659 -0.5003278 0.5937702 Z 0.7096375 0.6814744 -0.1789054 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 44H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.6633 0.3616 -0.3117 0.3616 -0.3508 -0.0977 -0.3117 -0.0977 -0.4116 A(FC) -0.0330 -0.0330 -0.0330 A(SD) -0.4334 -0.4624 0.8958 ---------- ---------- ---------- A(Tot) -0.4665 -0.4954 0.8628 A(iso)= -0.0330 Orientation: X 0.2878503 0.2564803 -0.9226917 Y -0.9554542 0.0113291 -0.2949220 Z -0.0651884 0.9664831 0.2483162 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 45H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.7882 -1.5358 -1.5677 -1.5358 -0.3860 1.0890 -1.5677 1.0890 -0.4385 A(FC) -0.0121 -0.0121 -0.0121 A(SD) -1.4303 -1.5094 2.9397 ---------- ---------- ---------- A(Tot) -1.4424 -1.5215 2.9276 A(iso)= -0.0121 Orientation: X 0.6021074 -0.3532328 -0.7160261 Y 0.7945628 0.3530882 0.4939622 Z 0.0783367 -0.8663460 0.4932626 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 46H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.8827 -2.9216 0.9763 -2.9216 0.0921 -0.7606 0.9763 -0.7606 -1.7993 A(FC) 0.0585 0.0585 0.0585 A(SD) -2.0862 -2.1497 4.2358 ---------- ---------- ---------- A(Tot) -2.0277 -2.0912 4.2943 A(iso)= 0.0585 Orientation: X -0.4851656 0.3802969 -0.7873935 Y -0.3874067 0.7137902 0.5834549 Z 0.7839199 0.5881138 -0.1989769 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 47H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.6358 -0.9568 -0.0061 -0.9568 -0.0230 -0.0033 -0.0061 -0.0033 -0.7144 A(FC) -0.0338 -0.0338 -0.0338 A(SD) -0.6684 -0.6838 1.3522 ---------- ---------- ---------- A(Tot) -0.7023 -0.7176 1.3184 A(iso)= -0.0338 Orientation: X 0.5157566 0.2669044 0.8140990 Y 0.7241910 0.3718962 -0.5807243 Z -0.4577581 0.8890755 -0.0014818 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 48H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.4759 -0.6939 0.4207 -0.6939 -0.6897 -0.1280 0.4207 -0.1280 -0.7924 A(FC) -0.0021 -0.0021 -0.0021 A(SD) -0.8654 -0.8917 1.7571 ---------- ---------- ---------- A(Tot) -0.8675 -0.8938 1.7551 A(iso)= -0.0021 Orientation: X -0.2098984 0.2485164 -0.9456121 Y -0.1206755 0.9531774 0.2772911 Z 0.9702474 0.1723151 -0.1700806 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 49H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.5254 -0.1321 -0.6744 -0.1321 -0.4768 0.0714 -0.6744 0.0714 -0.0333 A(FC) 0.0051 0.0051 0.0051 A(SD) -0.4785 -0.5076 0.9861 ---------- ---------- ---------- A(Tot) -0.4734 -0.5025 0.9913 A(iso)= 0.0051 Orientation: X -0.3930474 0.4004562 0.8277370 Y 0.5972287 0.7956434 -0.1013379 Z -0.6991649 0.4545177 -0.5518895 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 50H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.7246 -0.3542 -0.3796 -0.3542 0.0209 0.1505 -0.3796 0.1505 0.0083 A(FC) 0.2513 0.2513 0.2513 A(SD) -0.3764 -0.4069 0.7832 ---------- ---------- ---------- A(Tot) -0.1251 -0.1556 1.0345 A(iso)= 0.2513 Orientation: X 0.2994957 -0.4159216 -0.8586685 Y 0.9328855 -0.0610621 0.3549592 Z -0.2000673 -0.9073482 0.3697194 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 51H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.8231 -0.1043 -0.3209 -0.1043 -0.4625 0.0346 -0.3209 0.0346 -0.3968 A(FC) -0.0121 -0.0121 -0.0121 A(SD) -0.4527 -0.4705 0.9232 ---------- ---------- ---------- A(Tot) -0.4647 -0.4826 0.9111 A(iso)= -0.0121 Orientation: X 0.2066507 -0.1448643 -0.9676310 Y 0.7944345 0.6021218 0.0795184 Z 0.5711123 -0.7851520 0.2395140 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 52H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.8788 -1.5155 -0.3680 -1.5155 2.2854 1.1019 -0.3680 1.1019 -1.3566 A(FC) 0.0167 0.0167 0.0167 A(SD) -1.4805 -1.6929 3.1734 ---------- ---------- ---------- A(Tot) -1.4638 -1.6762 3.1900 A(iso)= 0.0167 Orientation: X 0.9064228 0.2245028 -0.3577656 Y 0.2712392 0.3399039 0.9004969 Z 0.3237700 -0.9132710 0.2472027 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 53H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -1.8365 0.2454 -0.0678 0.2454 2.9124 -1.7165 -0.0678 -1.7165 -1.0968 A(FC) -0.0070 -0.0070 -0.0070 A(SD) -1.7205 -1.8453 3.5658 ---------- ---------- ---------- A(Tot) -1.7275 -1.8522 3.5589 A(iso)= -0.0070 Orientation: X 0.1745385 0.9835294 0.0469704 Y 0.3335047 -0.1039326 0.9370020 Z 0.9264507 -0.1478781 -0.3461519 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 54H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.5978 0.5559 -0.0731 0.5559 1.3293 -0.2480 -0.0731 -0.2480 -0.6900 A(FC) 0.0138 0.0138 0.0138 A(SD) -0.7327 -0.7620 1.4947 ---------- ---------- ---------- A(Tot) -0.7189 -0.7482 1.5085 A(iso)= 0.0138 Orientation: X -0.1877837 -0.9479273 -0.2572373 Y 0.1681360 0.2270076 -0.9592694 Z 0.9677125 -0.2233860 0.1167524 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 55H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.6664 -0.2022 0.0434 -0.2022 1.1795 -0.3088 0.0434 -0.3088 -0.5999 A(FC) -0.0289 -0.0289 -0.0289 A(SD) -0.6209 -0.6618 1.2827 ---------- ---------- ---------- A(Tot) -0.6498 -0.6907 1.2538 A(iso)= -0.0289 Orientation: X 0.2270209 0.9679942 -0.1069986 Y 0.1864711 0.0646299 0.9803324 Z 0.9558714 -0.2425081 -0.1658306 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 56H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.5090 -0.1026 -0.0783 -0.1026 0.5552 0.7224 -0.0783 0.7224 0.0349 A(FC) 0.0270 0.0270 0.0270 A(SD) -0.4993 -0.5471 1.0464 ---------- ---------- ---------- A(Tot) -0.4722 -0.5201 1.0734 A(iso)= 0.0270 Orientation: X 0.1051037 0.9911398 0.0812104 Y 0.5789758 0.0054085 -0.8153268 Z -0.8085421 0.1327127 -0.5732775 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 57H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.4339 0.2146 0.0859 0.2146 0.6705 0.4443 0.0859 0.4443 -0.3486 A(FC) -0.0373 -0.0373 -0.0373 A(SD) -0.4367 -0.4784 0.9151 ---------- ---------- ---------- A(Tot) -0.4740 -0.5157 0.8777 A(iso)= -0.0373 Orientation: X 0.9775146 0.1197932 0.1735360 Y -0.2040121 0.3291294 0.9219832 Z 0.0533315 -0.9366555 0.3461680 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 58H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.0316 -0.1880 -0.0282 -0.1880 1.0771 0.3234 -0.0282 0.3234 0.0922 A(FC) 0.4003 0.4003 0.4003 A(SD) -0.3752 -0.4286 0.8037 ---------- ---------- ---------- A(Tot) 0.0252 -0.0282 1.2041 A(iso)= 0.4003 Orientation: X 0.7355314 0.6586786 -0.1585435 Y -0.0755599 0.3123111 0.9469701 Z 0.6732639 -0.6845468 0.2794843 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 59H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.1323 1.1573 1.9970 1.1573 -1.0357 0.8505 1.9970 0.8505 -0.2865 A(FC) -0.0633 -0.0633 -0.0633 A(SD) -1.4733 -1.6372 3.1105 ---------- ---------- ---------- A(Tot) -1.5366 -1.7005 3.0472 A(iso)= -0.0633 Orientation: X 0.3595347 0.5277644 0.7695450 Y -0.9312518 0.1506153 0.3317908 Z 0.0592021 -0.8359305 0.5456330 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 60H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 3.0296 2.6997 -0.9438 2.6997 -0.8223 -0.4208 -0.9438 -0.4208 -1.9826 A(FC) 0.0749 0.0749 0.0749 A(SD) -2.1870 -2.3202 4.5072 ---------- ---------- ---------- A(Tot) -2.1121 -2.2452 4.5821 A(iso)= 0.0749 Orientation: X -0.1062476 -0.4651024 -0.8788579 Y 0.5023474 0.7376629 -0.4511104 Z 0.8581134 -0.4894214 0.1552680 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 61H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.9979 0.8323 0.0918 0.8323 -0.3134 0.0599 0.0918 0.0599 -0.7215 A(FC) -0.0123 -0.0123 -0.0123 A(SD) -0.6952 -0.7244 1.4197 ---------- ---------- ---------- A(Tot) -0.7076 -0.7368 1.4074 A(iso)= -0.0123 Orientation: X 0.3832947 0.2146105 -0.8983471 Y -0.7217809 -0.5372747 -0.4363120 Z -0.5762963 0.8156459 -0.0510328 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 62H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.3690 1.3373 -0.1638 1.3373 0.5175 -0.1816 -0.1638 -0.1816 -0.8485 A(FC) 0.0127 0.0127 0.0127 A(SD) -0.8824 -0.9101 1.7925 ---------- ---------- ---------- A(Tot) -0.8697 -0.8974 1.8051 A(iso)= 0.0127 Orientation: X 0.2175382 0.6961128 0.6841813 Y -0.0823943 -0.6853694 0.7235192 Z 0.9725679 -0.2137657 -0.0917382 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 63H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1324 0.4379 0.4432 0.4379 0.0850 0.5969 0.4432 0.5969 0.1618 A(FC) 0.0381 0.0381 0.0381 A(SD) -0.4897 -0.5219 1.0116 ---------- ---------- ---------- A(Tot) -0.4516 -0.4837 1.0497 A(iso)= 0.0381 Orientation: X 0.7506190 0.4682595 -0.4661588 Y 0.1118863 -0.7854065 -0.6087841 Z -0.6511931 0.4048082 -0.6419329 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 64H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.5652 0.4541 0.3871 0.4541 0.2885 0.3014 0.3871 0.3014 0.1563 A(FC) 0.3367 0.3367 0.3367 A(SD) -0.3819 -0.4264 0.8083 ---------- ---------- ---------- A(Tot) -0.0452 -0.0897 1.1450 A(iso)= 0.3367 Orientation: X 0.6675490 0.2000386 0.7171910 Y -0.7122178 0.4523895 0.5367397 Z -0.2170810 -0.8690962 0.4444632 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 65H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0980 0.5706 0.2624 0.5706 0.3861 0.3687 0.2624 0.3687 -0.3286 A(FC) -0.0135 -0.0135 -0.0135 A(SD) -0.4538 -0.4866 0.9403 ---------- ---------- ---------- A(Tot) -0.4673 -0.5001 0.9268 A(iso)= -0.0135 Orientation: X 0.6213197 0.5840020 0.5224017 Y -0.6215573 -0.0386127 0.7824165 Z 0.4771042 -0.8108333 0.3389999 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 66H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.8520 -1.1179 0.2598 -1.1179 1.0324 -0.3293 0.2598 -0.3293 -0.2161 A(FC) 0.5561 0.5561 0.5561 A(SD) -0.7269 -0.8550 1.5819 ---------- ---------- ---------- A(Tot) -0.1708 -0.2989 2.1380 A(iso)= 0.5561 Orientation: X 0.7423140 0.0752148 0.6658172 Y 0.6203240 0.2985194 -0.7253167 Z -0.2533139 0.9514352 0.1749376 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 67H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.4724 -0.4539 0.6844 -0.4539 -0.3502 -0.2940 0.6844 -0.2940 -0.1009 A(FC) 0.0071 0.0071 0.0071 A(SD) -0.5519 -0.5668 1.1188 ---------- ---------- ---------- A(Tot) -0.5448 -0.5597 1.1259 A(iso)= 0.0071 Orientation: X -0.0136214 -0.6224868 0.7825118 Y 0.8238925 -0.4504268 -0.3439720 Z 0.5665823 0.6400202 0.5189977 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 68H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.8434 -0.4046 0.2754 -0.4046 -0.1354 -0.0932 0.2754 -0.0932 -0.2305 A(FC) 0.1591 0.1591 0.1591 A(SD) -0.4384 -0.4571 0.8956 ---------- ---------- ---------- A(Tot) -0.2793 -0.2980 1.0547 A(iso)= 0.1591 Orientation: X 0.2586573 -0.3004121 0.9180681 Y 0.9193947 -0.2149917 -0.3293811 Z 0.2963271 0.9292637 0.2205881 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 69H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.4563 -0.2647 0.8837 -0.2647 -0.8297 -0.0989 0.8837 -0.0989 -0.5647 A(FC) 0.0207 0.0207 0.0207 A(SD) -0.8805 -0.9173 1.7977 ---------- ---------- ---------- A(Tot) -0.8598 -0.8966 1.8184 A(iso)= 0.0207 Orientation: X 0.0949262 -0.3527962 0.9308726 Y 0.9942765 -0.0124493 -0.1061101 Z 0.0490239 0.9356174 0.3495952 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 70H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.4984 -1.8468 -1.0204 -1.8468 0.3172 0.9876 -1.0204 0.9876 -0.7891 A(FC) 0.0088 0.0088 0.0088 A(SD) -1.3560 -1.4513 2.8073 ---------- ---------- ---------- A(Tot) -1.3472 -1.4424 2.8161 A(iso)= 0.0088 Orientation: X -0.3425133 0.6554042 0.6731493 Y 0.1683900 0.7477104 -0.6423192 Z -0.9242994 -0.1066513 -0.3664643 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 71H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.7602 -0.7619 -0.3546 -0.7619 -0.2348 0.1762 -0.3546 0.1762 -0.5362 A(FC) -0.0036 -0.0036 -0.0036 A(SD) -0.6137 -0.6498 1.2635 ---------- ---------- ---------- A(Tot) -0.6173 -0.6534 1.2599 A(iso)= -0.0036 Orientation: X 0.0231851 0.5105258 0.8595498 Y 0.4560242 0.7597223 -0.4635343 Z -0.8896653 0.4027226 -0.2151979 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 72H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 2.7924 -1.2346 -1.3195 -1.2346 -1.4049 0.3204 -1.3195 0.3204 -1.3435 A(FC) 0.0147 0.0147 0.0147 A(SD) -1.7095 -1.7842 3.4937 ---------- ---------- ---------- A(Tot) -1.6949 -1.7695 3.5083 A(iso)= 0.0147 Orientation: X -0.0439961 0.3657076 0.9296894 Y 0.6504571 0.7168066 -0.2511850 Z -0.7582677 0.5936719 -0.2694138 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 73H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -1.4127 0.7190 -0.3851 0.7190 1.9458 -1.8337 -0.3851 -1.8337 -0.7780 A(FC) -0.0816 -0.0816 -0.0816 A(SD) -1.4781 -1.6216 3.0997 ---------- ---------- ---------- A(Tot) -1.5597 -1.7032 3.0181 A(iso)= -0.0816 Orientation: X 0.9730048 0.1431857 -0.1809962 Y -0.2254304 0.4217133 -0.8782591 Z -0.0494256 0.8953523 0.4426074 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 74H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.4644 -0.2155 0.1752 -0.2155 0.4262 -0.7116 0.1752 -0.7116 0.0746 A(FC) 0.0121 0.0121 0.0121 A(SD) -0.4940 -0.5287 1.0227 ---------- ---------- ---------- A(Tot) -0.4818 -0.5166 1.0348 A(iso)= 0.0121 Orientation: X 0.1436414 0.9727298 -0.1821093 Y 0.6313180 0.0516416 0.7738028 Z 0.7621055 -0.2261190 -0.6066840 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 75H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.3014 -0.4377 0.1548 -0.4377 0.5913 -0.4105 0.1548 -0.4105 -0.3583 A(FC) -0.0228 -0.0228 -0.0228 A(SD) -0.4534 -0.4898 0.9433 ---------- ---------- ---------- A(Tot) -0.4763 -0.5127 0.9205 A(iso)= -0.0228 Orientation: X 0.9155022 0.1890729 0.3551156 Y 0.2559743 0.4072198 -0.8767264 Z -0.3103753 0.8935455 0.3244128 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 76H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0544 -0.0359 0.0330 -0.0359 0.9669 -0.4111 0.0330 -0.4111 0.0788 A(FC) 0.3304 0.3304 0.3304 A(SD) -0.3778 -0.4215 0.7993 ---------- ---------- ---------- A(Tot) -0.0473 -0.0911 1.1297 A(iso)= 0.3304 Orientation: X 0.8928988 -0.4486181 0.0383875 Y 0.1959325 0.3103748 -0.9302032 Z 0.4053914 0.8380986 0.3650321 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 77H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -1.9438 0.3535 0.1443 0.3535 3.6265 1.4326 0.1443 1.4326 -1.5272 A(FC) 0.0518 0.0518 0.0518 A(SD) -1.9236 -2.0466 3.9701 ---------- ---------- ---------- A(Tot) -1.8717 -1.9948 4.0220 A(iso)= 0.0518 Orientation: X -0.4666450 0.8821758 -0.0633115 Y 0.2509792 0.0634396 -0.9659114 Z -0.8480872 -0.4666276 -0.2510115 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 78H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.6662 -0.6352 -0.0909 -0.6352 1.4742 0.3480 -0.0909 0.3480 -0.7657 A(FC) 0.0141 0.0141 0.0141 A(SD) -0.8314 -0.8555 1.6869 ---------- ---------- ---------- A(Tot) -0.8173 -0.8414 1.7010 A(iso)= 0.0141 Orientation: X -0.2147909 0.9409646 0.2616304 Y 0.0881591 0.2854689 -0.9543246 Z -0.9726730 -0.1819151 -0.1442707 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 79H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.6639 0.1885 0.0214 0.1885 1.2852 0.0773 0.0214 0.0773 -0.6744 A(FC) -0.0177 -0.0177 -0.0177 A(SD) -0.6480 -0.6761 1.3242 ---------- ---------- ---------- A(Tot) -0.6657 -0.6938 1.3064 A(iso)= -0.0177 Orientation: X 0.6440342 -0.7590015 -0.0955860 Y -0.0923060 0.0469352 -0.9946239 Z 0.7594074 0.6493950 -0.0398326 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 80H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.2743 0.0373 0.2756 0.0373 -0.3272 0.1293 0.2756 0.1293 0.6240 A(FC) 0.0075 0.0075 0.0075 A(SD) -0.3519 -0.3597 0.7116 ---------- ---------- ---------- A(Tot) -0.3444 -0.3522 0.7191 A(iso)= 0.0075 Orientation: X -0.0556756 0.9613684 0.2695758 Y -0.9874598 -0.0929654 0.1275950 Z 0.1477270 -0.2590914 0.9544886 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 81H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1188 0.0059 0.0771 0.0059 -0.1316 0.0285 0.0771 0.0285 0.2498 A(FC) -0.0002 -0.0002 -0.0002 A(SD) -0.1335 -0.1341 0.2676 ---------- ---------- ---------- A(Tot) -0.1337 -0.1343 0.2674 A(iso)= -0.0002 Orientation: X -0.1785777 0.9641246 0.1964021 Y -0.9779116 -0.1959508 0.0727478 Z 0.1086231 -0.1790728 0.9778210 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 82H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0919 0.0006 -0.0059 0.0006 -0.0911 -0.0170 -0.0059 -0.0170 0.1914 A(FC) 0.0028 0.0028 0.0028 A(SD) -0.0947 -0.0951 0.1897 ---------- ---------- ---------- A(Tot) -0.0919 -0.0923 0.1925 A(iso)= 0.0028 Orientation: X 0.7982742 0.6019385 0.0206954 Y 0.5999934 -0.7977557 0.0599477 Z 0.0525946 -0.0354376 -0.9979870 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 83H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1072 0.0173 -0.0893 0.0173 -0.1175 -0.0683 -0.0893 -0.0683 0.2224 A(FC) -0.0008 -0.0008 -0.0008 A(SD) -0.1291 -0.1299 0.2590 ---------- ---------- ---------- A(Tot) -0.1299 -0.1307 0.2583 A(iso)= -0.0008 Orientation: X 0.9703675 0.0047057 0.2415881 Y -0.0410978 -0.9820287 0.1842026 Z 0.2381133 -0.1886730 -0.9527353 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 84H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.2093 0.0765 -0.2995 0.0765 -0.2773 -0.2093 -0.2995 -0.2093 0.5224 A(FC) 0.0120 0.0120 0.0120 A(SD) -0.3280 -0.3413 0.6692 ---------- ---------- ---------- A(Tot) -0.3160 -0.3293 0.6812 A(iso)= 0.0120 Orientation: X 0.9255690 0.1891667 0.3279298 Y 0.1173767 -0.9669183 0.2264770 Z 0.3599232 -0.1711287 -0.9171533 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 85H : A : Isotope= 1 I= 0.5 P=533.5514 MHz/au**3 Q : Isotope= 2 I= 1.0 Q= 0.0029 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.6194 2.2750 -0.4805 2.2750 1.1685 -0.4782 -0.4805 -0.4782 -1.4239 A(FC) 0.1213 0.1213 0.1213 A(SD) -1.5061 -1.6553 3.1614 ---------- ---------- ---------- A(Tot) -1.3848 -1.5340 3.2827 A(iso)= 0.1213 Orientation: X 0.6868637 0.3094674 -0.6576079 Y -0.6663625 -0.0930542 -0.7397986 Z -0.2901367 0.9463461 0.1423019 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 0C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.8780 0.2009 -0.6411 0.2009 0.5603 -0.3484 -0.6411 -0.3484 1.5763 A(FC) 1.0049 1.0049 1.0049 A(SD) -0.5527 -0.5072 1.0599 ---------- ---------- ---------- A(Tot) 0.4522 0.4977 2.0647 A(iso)= 1.0049 Orientation: X 0.0357308 0.8694721 -0.4926881 Y -0.9601478 -0.1068805 -0.2582495 Z -0.2771995 0.4822808 0.8310028 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 1C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1436 0.0139 0.0017 0.0139 0.1913 0.6025 0.0017 0.6025 0.9706 A(FC) 0.3394 0.3394 0.3394 A(SD) -0.4676 -0.4915 0.9591 ---------- ---------- ---------- A(Tot) -0.1281 -0.1521 1.2985 A(iso)= 0.3394 Orientation: X 0.5916630 0.8061657 -0.0056324 Y 0.7065129 -0.5218653 -0.4780127 Z -0.3882969 0.2788431 -0.8783348 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 2C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.4438 -0.1950 0.4815 -0.1950 0.4284 -0.4367 0.4815 -0.4367 1.4128 A(FC) 0.7617 0.7617 0.7617 A(SD) -0.5241 -0.4946 1.0188 ---------- ---------- ---------- A(Tot) 0.2375 0.2670 1.7804 A(iso)= 0.7617 Orientation: X 0.8589044 -0.3620737 0.3621960 Y 0.4821213 0.8102020 -0.3333644 Z -0.1727494 0.4609505 0.8704494 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 3C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.4095 0.5856 -0.1019 0.5856 0.9969 -0.0310 -0.1019 -0.0310 0.5686 A(FC) 0.9917 0.9917 0.9917 A(SD) -0.4555 -0.3850 0.8405 ---------- ---------- ---------- A(Tot) 0.5362 0.6066 1.8322 A(iso)= 0.9917 Orientation: X 0.3910124 0.4280156 0.8148079 Y -0.4426949 -0.6886963 0.5742113 Z 0.8069266 -0.5852351 -0.0798084 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 4C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.2997 0.2932 0.1560 0.2932 -0.1941 0.0759 0.1560 0.0759 -0.2789 A(FC) -0.0578 -0.0578 -0.0578 A(SD) -0.2603 -0.2735 0.5338 ---------- ---------- ---------- A(Tot) -0.3181 -0.3313 0.4760 A(iso)= -0.0578 Orientation: X -0.2941903 0.3650480 0.8832848 Y 0.1150063 -0.9039463 0.4118916 Z 0.9488022 0.2227579 0.2239494 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 5C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.8408 0.2244 -0.1600 0.2244 0.5813 -0.0973 -0.1600 -0.0973 0.5315 A(FC) 0.6512 0.6512 0.6512 A(SD) -0.2007 -0.1874 0.3881 ---------- ---------- ---------- A(Tot) 0.4505 0.4638 1.0393 A(iso)= 0.6512 Orientation: X 0.3798539 0.4441696 -0.8114335 Y -0.8749271 -0.1123059 -0.4710519 Z -0.3003557 0.8888761 0.3459562 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 6C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.8342 -0.3463 -0.3519 -0.3463 0.1107 0.1396 -0.3519 0.1396 0.0751 A(FC) 0.3400 0.3400 0.3400 A(SD) -0.3683 -0.4032 0.7715 ---------- ---------- ---------- A(Tot) -0.0282 -0.0632 1.1115 A(iso)= 0.3400 Orientation: X 0.3588172 -0.3334035 -0.8718328 Y 0.9326166 0.0896052 0.3495672 Z -0.0384262 -0.9385164 0.3430895 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 7C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.6329 -0.3838 0.0194 -0.3838 0.0605 -0.0212 0.0194 -0.0212 -0.1311 A(FC) 0.1874 0.1874 0.1874 A(SD) -0.3091 -0.3297 0.6388 ---------- ---------- ---------- A(Tot) -0.1217 -0.1423 0.8262 A(iso)= 0.1874 Orientation: X -0.3327171 -0.3021629 0.8933067 Y -0.6179975 -0.6456506 -0.4485693 Z 0.7123050 -0.7013080 0.0280831 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 8C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.6998 -0.0849 -0.1944 -0.0849 0.2905 0.0366 -0.1944 0.0366 0.3669 A(FC) 0.4524 0.4524 0.4524 A(SD) -0.1795 -0.1739 0.3535 ---------- ---------- ---------- A(Tot) 0.2729 0.2784 0.8058 A(iso)= 0.4524 Orientation: X 0.3268206 -0.3053004 -0.8944160 Y 0.8851917 0.4304354 0.1765250 Z 0.3310951 -0.8494216 0.4109245 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 9C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.9794 -0.2270 0.0173 -0.2270 2.3077 0.2047 0.0173 0.2047 0.9768 A(FC) 1.4213 1.4213 1.4213 A(SD) -0.5264 -0.4261 0.9525 ---------- ---------- ---------- A(Tot) 0.8949 0.9952 2.3738 A(iso)= 1.4213 Orientation: X 0.7057093 -0.6908004 -0.1573821 Y 0.2113654 -0.0067461 0.9773838 Z -0.6762389 -0.7230140 0.1412506 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 10C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.3025 0.0411 0.0039 0.0411 0.5349 -0.0907 0.0039 -0.0907 -0.2640 A(FC) -0.0106 -0.0106 -0.0106 A(SD) -0.2615 -0.2960 0.5575 ---------- ---------- ---------- A(Tot) -0.2720 -0.3066 0.5469 A(iso)= -0.0106 Orientation: X 0.2509854 0.9668241 0.0475121 Y 0.0954408 -0.0735606 0.9927134 Z 0.9632743 -0.2446220 -0.1107371 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 11C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.4076 -0.0162 -0.0118 -0.0162 0.9118 0.2355 -0.0118 0.2355 0.5285 A(FC) 0.6160 0.6160 0.6160 A(SD) -0.2103 -0.1982 0.4085 ---------- ---------- ---------- A(Tot) 0.4057 0.4178 1.0244 A(iso)= 0.6160 Orientation: X 0.9463114 0.3216841 -0.0318438 Y -0.1110551 0.4160386 0.9025401 Z 0.3035811 -0.8505476 0.4294267 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 12C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.3900 0.5354 0.3611 0.5354 1.0015 0.2904 0.3611 0.2904 0.7784 A(FC) 1.0566 1.0566 1.0566 A(SD) -0.4779 -0.4136 0.8915 ---------- ---------- ---------- A(Tot) 0.5787 0.6431 1.9481 A(iso)= 1.0566 Orientation: X -0.0396106 0.6527125 -0.7565695 Y 0.5992791 -0.5903547 -0.5406902 Z -0.7995596 -0.4748133 -0.3677726 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 13C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.6453 0.4904 0.0331 0.4904 0.3468 0.0566 0.0331 0.0566 -0.0090 A(FC) 0.3277 0.3277 0.3277 A(SD) -0.3164 -0.3680 0.6845 ---------- ---------- ---------- A(Tot) 0.0112 -0.0403 1.0122 A(iso)= 0.3277 Orientation: X 0.4397520 0.4058160 -0.8012063 Y -0.5191235 -0.6131214 -0.5954771 Z -0.7328909 0.6777872 -0.0589527 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 14C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.4754 0.2210 0.1610 0.2210 0.5314 0.1847 0.1610 0.1847 0.4236 A(FC) 0.4768 0.4768 0.4768 A(SD) -0.1964 -0.1896 0.3861 ---------- ---------- ---------- A(Tot) 0.2804 0.2872 0.8629 A(iso)= 0.4768 Orientation: X 0.6802512 0.4526133 0.5765410 Y -0.7156243 0.2399587 0.6559739 Z 0.1585565 -0.8588137 0.4871332 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 15C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 1.7692 -0.6480 0.0880 -0.6480 1.1523 -0.0937 0.0880 -0.0937 0.8015 A(FC) 1.2410 1.2410 1.2410 A(SD) -0.5141 -0.4345 0.9486 ---------- ---------- ---------- A(Tot) 0.7268 0.8065 2.1896 A(iso)= 1.2410 Orientation: X 0.4439149 -0.3091230 0.8410604 Y 0.7751212 -0.3384597 -0.5335093 Z 0.4495850 0.8887564 0.0893605 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 16C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.2138 -0.1459 0.1727 -0.1459 -0.1706 -0.0589 0.1727 -0.0589 -0.1771 A(FC) -0.0446 -0.0446 -0.0446 A(SD) -0.1751 -0.1983 0.3734 ---------- ---------- ---------- A(Tot) -0.2197 -0.2429 0.3287 A(iso)= -0.0446 Orientation: X 0.3285368 -0.3122120 0.8913962 Y 0.9441081 0.1354357 -0.3005281 Z -0.0268984 0.9403089 0.3392575 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 17C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.7592 -0.4165 -0.1741 -0.4165 0.3127 0.0924 -0.1741 0.0924 0.1165 A(FC) 0.3962 0.3962 0.3962 A(SD) -0.3384 -0.3155 0.6539 ---------- ---------- ---------- A(Tot) 0.0578 0.0806 1.0500 A(iso)= 0.3962 Orientation: X 0.5321037 0.1008911 -0.8406466 Y 0.6926784 0.5190885 0.5007433 Z 0.4868905 -0.8487450 0.2063238 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 18C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.4624 0.0354 0.0277 0.0354 1.6502 -0.3868 0.0277 -0.3868 0.5185 A(FC) 0.8770 0.8770 0.8770 A(SD) -0.4951 -0.3981 0.8933 ---------- ---------- ---------- A(Tot) 0.3819 0.4789 1.7703 A(iso)= 0.8770 Orientation: X -0.4187134 0.9079065 0.0196199 Y 0.2755889 0.1064522 0.9553631 Z 0.8652918 0.4054304 -0.2947819 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 19C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 0.1497 -0.0999 0.0521 -0.0999 0.5600 -0.2184 0.0521 -0.2184 0.2415 A(FC) 0.3171 0.3171 0.3171 A(SD) -0.1910 -0.1863 0.3773 ---------- ---------- ---------- A(Tot) 0.1261 0.1307 0.6944 A(iso)= 0.3171 Orientation: X 0.9506025 0.2352179 0.2025522 Y 0.0662680 0.4837066 -0.8727179 Z -0.3032547 0.8430305 0.4442253 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 20C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1580 -0.0605 0.0183 -0.0605 0.7616 0.0331 0.0183 0.0331 -0.1479 A(FC) 0.1519 0.1519 0.1519 A(SD) -0.2860 -0.3288 0.6148 ---------- ---------- ---------- A(Tot) -0.1341 -0.1769 0.7667 A(iso)= 0.1519 Orientation: X 0.5910209 -0.8040727 0.0645086 Y 0.0101227 -0.0725711 -0.9973119 Z 0.8065927 0.5900852 -0.0347516 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 21C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.1451 -0.0002 -0.0153 -0.0002 -0.1444 -0.0162 -0.0153 -0.0162 0.2058 A(FC) -0.0279 -0.0279 -0.0279 A(SD) -0.1166 -0.1186 0.2352 ---------- ---------- ---------- A(Tot) -0.1445 -0.1465 0.2073 A(iso)= -0.0279 Orientation: X 0.5979950 0.8003224 -0.0434288 Y -0.8014257 0.5963242 -0.0459810 Z -0.0109019 0.0623014 0.9979978 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 22C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0604 0.0022 0.0298 0.0022 -0.0657 0.0094 0.0298 0.0094 0.1691 A(FC) 0.0143 0.0143 0.0143 A(SD) -0.0781 -0.0809 0.1590 ---------- ---------- ---------- A(Tot) -0.0638 -0.0666 0.1733 A(iso)= 0.0143 Orientation: X 0.9092957 0.3963312 -0.1268974 Y 0.3945217 -0.9180079 -0.0401768 Z -0.1324161 -0.0135312 -0.9911019 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 23C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0399 -0.0004 0.0139 -0.0004 -0.0404 0.0028 0.0139 0.0028 0.0888 A(FC) 0.0029 0.0029 0.0029 A(SD) -0.0430 -0.0445 0.0875 ---------- ---------- ---------- A(Tot) -0.0401 -0.0417 0.0904 A(iso)= 0.0029 Orientation: X 0.4591299 0.8819739 0.1064038 Y -0.8878409 0.4596836 0.0207255 Z -0.0306328 -0.1039853 0.9941070 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 24C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0346 0.0013 -0.0024 0.0013 -0.0348 -0.0059 -0.0024 -0.0059 0.0690 A(FC) -0.0001 -0.0001 -0.0001 A(SD) -0.0336 -0.0359 0.0695 ---------- ---------- ---------- A(Tot) -0.0337 -0.0361 0.0694 A(iso)= -0.0001 Orientation: X 0.7784069 0.6273138 0.0236681 Y 0.6254058 -0.7781984 0.0572254 Z 0.0543168 -0.0297425 -0.9980807 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 25C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0344 0.0023 -0.0199 0.0023 -0.0349 -0.0168 -0.0199 -0.0168 0.0864 A(FC) 0.0057 0.0057 0.0057 A(SD) -0.0426 -0.0435 0.0862 ---------- ---------- ---------- A(Tot) -0.0369 -0.0378 0.0919 A(iso)= 0.0057 Orientation: X 0.5165094 0.8417988 -0.1568213 Y -0.8556542 0.5003925 -0.1321484 Z -0.0327702 0.2024407 0.9787461 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 26C : A : Isotope= 13 I= 0.5 P=134.1903 MHz/au**3 Q : Isotope= 13 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- -0.0425 0.0076 -0.0403 0.0076 -0.0516 -0.0324 -0.0403 -0.0324 0.1634 A(FC) 0.0231 0.0231 0.0231 A(SD) -0.0729 -0.0799 0.1527 ---------- ---------- ---------- A(Tot) -0.0497 -0.0567 0.1759 A(iso)= 0.0231 Orientation: X 0.9527356 0.2413163 0.1845571 Y 0.2165555 -0.9655128 0.1445293 Z 0.2130695 -0.0977314 -0.9721368 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 29P : A : Isotope= 31 I= 0.5 P=216.1834 MHz/au**3 Q : Isotope= 31 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 31.8306 -3.4414 3.3949 -3.4414 36.0260 -5.7763 3.3949 -5.7763 35.9592 A(FC) 34.6053 34.6053 34.6053 A(SD) -4.7389 -4.3882 9.1272 ---------- ---------- ---------- A(Tot) 29.8664 30.2171 43.7324 A(iso)= 34.6053 Orientation: X 0.9253427 -0.0461903 0.3763076 Y 0.3018081 0.6904651 -0.6573962 Z -0.2294619 0.7218894 0.6528575 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 31P : A : Isotope= 31 I= 0.5 P=216.1834 MHz/au**3 Q : Isotope= 31 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 45.4086 1.7590 -7.1721 1.7590 36.5789 -1.4926 -7.1721 -1.4926 41.6373 A(FC) 41.2083 41.2083 41.2083 A(SD) -5.1659 -4.9254 10.0913 ---------- ---------- ---------- A(Tot) 36.0423 36.2829 51.2996 A(iso)= 41.2083 Orientation: X 0.4592829 0.4218708 0.7817187 Y 0.5125543 -0.8446095 0.1546703 Z 0.7254979 0.3296359 -0.6041464 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. ----------------------------------------------------------- Nucleus 32P : A : Isotope= 31 I= 0.5 P=216.1834 MHz/au**3 Q : Isotope= 31 I= 0.5 Q= 0.0000 barn HFC: iso =YES dip=YES orb= NO gauge= NO EFG: fgrad= NO rho= NO ----------------------------------------------------------- Total HFC matrix (all values in MHz): ---------------------------------------------------------------- 29.9007 2.0958 1.8102 2.0958 36.1503 6.7150 1.8102 6.7150 36.1305 A(FC) 34.0605 34.0605 34.0605 A(SD) -4.8805 -4.4788 9.3593 ---------- ---------- ---------- A(Tot) 29.1800 29.5816 43.4198 A(iso)= 34.0605 Orientation: X 0.7659327 0.6109517 0.2002129 Y -0.5504002 0.4621608 0.6953179 Z 0.3322751 -0.6427640 0.6902520 Notes: (1) The A matrix conforms to the "SAI" spin Hamiltonian convention. (2) Tensor is right-handed. Hyperfine and quadrupole coupling calculation done in 31.2 sec Maximum memory used throughout the entire PROP-calculation: 214.8 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file P3FeCl_B3LYP_Def2_TZVP_Solvent_HFC_CAM-B3LYP_solvent_M5_chi_frame.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese,F. Software update: the ORCA program system, version 5.0 WIRES Comput. Molec. Sci., 2022 12(1)e1606 doi.org/10.1002/wcms.1606 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese,F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem., 2003 24(14)1740-1747 doi.org/10.1002/jcc.10318 2. Neese,F.; Wennmohs,F.; Hansen,A.; Becker,U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys., 2009 356(1-3)98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Garcia-Rates,M.; Neese,F. Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme J. Comput. Chem., 2020 41 922-939 doi.org/10.1002/jcc.26139 4. Helmich-Paris,B.; de Souza,B.; Neese,F.; Izsák,R. An improved chain of spheres for exchange algorithm J. Chem. Phys., 2021 155 104109 doi.org/doi: 10.1063/5.0058766. 5. Neese,F. The SHARK Integral Generation and Digestion System J. Comp. Chem., 2022 1-16 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese,F. Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes J. Phys. Chem. A, 2001 105(17)4290-4299 doi.org/10.1021/jp003254f 2. Izsak,R.; Neese,F. An overlap fitted chain of spheres exchange method J. Chem. Phys., 2011 135 144105 doi.org/10.1063/1.3646921 3. Izsak,R.; Hansen,A.; Neese,F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys., 2012 110 2413-2417 doi.org/10.1080/00268976.2012.687466 4. Neese,F. The ORCA program system WIRES Comput. Molec. Sci., 2012 2(1)73-78 doi.org/10.1002/wcms.81 5. Izsak,R.; Neese,F.; Klopper,W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys., 2013 139 doi.org/10.1063/1.4819264 6. Neese,F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci., 2018 8(1)1-6 doi.org/10.1002/wcms.1327 7. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C. The ORCA quantum chemistry program package J. Chem. Phys., 2020 152 Art. No. L224108 doi.org/10.1063/5.0004608 List of optional additional citations 1. Neese,F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett., 2000 325(1-3)93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 712.917 sec (= 11.882 min) Startup calculation ... 13.458 sec (= 0.224 min) 1.9 % SCF iterations ... 617.841 sec (= 10.297 min) 86.7 % Property integrals ... 47.115 sec (= 0.785 min) 6.6 % Property calculations ... 34.503 sec (= 0.575 min) 4.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 11 minutes 55 seconds 619 msec