! wb97x-d3 ! def2-TZVPP ! def2/J RIJCOSX GRIDX6 NOFINALGRIDX ! grid4 nofinalgrid ! scfconv7 ! smallprint printgap noloewdin ! NOSOSCF %MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 end %pal nprocs 8 end %cpcm smd true smdsolvent "WATER" end *xyz 0 1 O -4.8172390448 0.0032292770 1.3261671588 O -1.2520739812 0.2606974053 1.2170746886 O -1.3183320968 -0.2233627537 -1.4177986360 O -1.8021798465 1.9537780754 -1.1961842784 O -0.1612420484 -1.6957373356 1.3475445824 O -5.5527637424 1.9702789687 2.0915997191 O 3.1242550301 1.0328024052 1.0318450389 O 5.8226711263 0.6412734914 1.2422503956 O 7.7859212840 -1.1434901359 1.0840673269 O 5.6707422024 1.8524649258 -0.7462887775 O 6.6158528353 0.2620668010 -2.0115960920 N 1.9711646577 -0.5780274593 -0.0567617753 N 4.0087731100 -2.1907176724 -0.1226322825 C -3.4788146684 0.3178011375 -0.6348497369 C -3.5670067973 0.5230456650 0.8904817360 C -2.5094289762 -0.2496682583 1.6922289744 C -4.5730239581 1.0889650609 -1.3951682000 C -2.1240644386 0.7974621931 -1.1073415902 C -2.6162769838 -0.0376215999 3.1862653192 C -5.9412168941 0.4597645090 -1.3523641881 C 0.7020096515 0.0780675859 -0.0518439968 C 0.0863533490 0.0009701052 -1.4755140163 C -0.2582974842 -0.5744957699 0.9303532578 C -5.7097706140 0.7841210199 1.9322671872 C -6.9246661248 0.0287066514 2.4197073601 C -6.1363725232 -0.8579300735 -1.7648284518 C -7.0509265047 1.1997266280 -0.9563103360 C -7.4025621972 -1.4224523073 -1.7680709946 C -8.3221349463 0.6375735880 -0.9580104428 C -7.0966947562 0.2858780708 3.9185178863 C -6.9235968618 -1.4595774692 2.1065212709 C -8.5023588610 -0.6770298950 -1.3604651932 C 3.0857790747 -0.0582288249 0.4864745114 C 4.2748458736 -0.9738144849 0.3626244267 C 5.5488960835 -0.5981751225 0.7540365830 C 6.5888725444 -1.5444256079 0.6670521669 C 4.9893438263 -3.0639103494 -0.2198960961 C 6.2942081462 -2.8025418608 0.1691740391 C 6.4734650978 1.5327179709 0.3720527065 C 4.9847275878 1.7416046020 -3.0000798450 C 5.8529567823 1.1863620514 -1.9001163913 C 5.4209503105 1.2182000750 -4.3587705212 C 3.5135482228 1.4150103790 -2.7210725998 C 8.8694088072 -2.0601901217 1.0079360363 H -3.5616417654 -0.7513649366 -0.8451852049 H -3.4922210968 1.5904897377 1.1175777503 H -2.5837031325 -1.3146618838 1.4566409654 H -4.2708186497 1.1561863063 -2.4439618742 H -4.6225445475 2.1164121878 -1.0291020544 H -1.7855032416 -0.5243413393 3.6961972297 H -3.5297931752 -0.4839134441 3.5769122957 H -2.6076856126 1.0214289224 3.4459303814 H 0.8428107597 1.1200883256 0.2364659554 H 0.3352536113 0.8915386013 -2.0515665594 H 0.4853530502 -0.8690723326 -1.9921904290 H -7.7723822806 0.4890501077 1.9019487279 H -5.2928010187 -1.4528853867 -2.0950280726 H -6.9254726520 2.2294530398 -0.6433716314 H 2.0376705460 -1.5165831832 -0.4284116058 H -7.5318949696 -2.4473075789 -2.0914465097 H -9.1706908830 1.2310999457 -0.6429686595 H -7.9951057990 -0.2166418621 4.2761678122 H -7.1997297385 1.3464251393 4.1429153464 H -6.2520973156 -0.1038897187 4.4900018686 H -6.8397900211 -1.6569323851 1.0386968107 H -7.8633851933 -1.8964034891 2.4451936810 H -6.1167012937 -1.9855328158 2.6190928016 H -9.4905360396 -1.1179658717 -1.3617039485 H 4.7378908813 -4.0367726356 -0.6232450262 H 7.0412053914 -3.5773555907 0.0750584293 H 6.5943013122 2.4540503830 0.9336783360 H 7.4477997498 1.1618611566 0.0534296275 H 5.0966715765 2.8295822153 -2.9813573424 H 6.4697757666 1.4332363328 -4.5625377534 H 4.8313035238 1.6956980545 -5.1411272095 H 5.2724440282 0.1413288072 -4.4443289983 H 3.3525209821 0.3373638326 -2.6638901745 H 2.8983408455 1.7963888825 -3.5358971490 H 3.1580583403 1.8727907133 -1.7990229824 H 9.0607401262 -2.3710248319 -0.0206194739 H 9.7407850004 -1.5325375364 1.3846906192 H 8.6927010954 -2.9413488668 1.6271307882 *