%nprocshared=24
%mem=120GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) nosymm

product ONIOM of the ts cat1H water

0 1
 O                0   -8.72084700   -3.90490500    7.89569600 H
 C                0   -8.29436900   -3.22779600    8.81323000 H
 O                0   -7.25852200   -3.54943400    9.55632700 H
 C                0   -6.45707800   -4.65661000    9.09044300 H
 H                0   -6.14142400   -4.42025800    8.07075600 H
 H                0   -7.08104700   -5.55419800    9.06370500 H
 C                0   -8.98442600   -1.97543800    9.35753300 H
 C                0   -9.82950600   -1.29436800    8.30801300 H
 C                0   -9.51940700   -0.16357400    7.49734900 H
 C                0  -11.02251800   -1.81864000    7.76505100 H
 C                0  -10.47613900   -0.06755300    6.52869000 H
 C                0   -8.44578600    0.78962600    7.52963000 L H 9   0.0000
 H                0  -11.47004700   -2.79132600    7.91209400 H
 C                0  -10.42485700    0.95337500    5.52631200 L H 11   0.0000
 C                0   -8.41140000    1.75513000    6.58466300 L
 H                0   -7.68277200    0.74006800    8.29512100 L
 C                0   -9.40325600    1.83454100    5.57503200 L
 H                0  -11.18336900    1.01767400    4.75697500 L
 H                0   -7.60981700    2.48225800    6.59699300 L
 H                0   -9.34286000    2.62026800    4.83314200 L
 C                0   -9.83103400   -2.35962100   10.57083100 H
 C                0   -9.83541800   -1.54555300   11.71782800 H
 C                0  -10.61109200   -3.53155800   10.57372300 H
 C                0  -10.55545500   -1.93068200   12.85563900 H
 H                0   -9.20349800   -0.66081800   11.74815600 H
 C                0  -11.33185800   -3.89880500   11.70431000 H
 H                0  -10.60132400   -4.18157300    9.70352100 H
 C                0  -11.29245200   -3.10796200   12.85247400 H
 H                0  -10.49934000   -1.32710200   13.75472300 H
 H                0  -11.90270500   -4.82188300   11.69951600 H
 H                0  -11.81740000   -3.42664500   13.74544200 H
 N                0  -11.39576000   -1.05090200    6.68425900 H
 C                0   -5.28821800   -4.79929200   10.03878400 H
 H                0   -4.65070100   -5.62557200    9.71099800 H
 H                0   -4.68761400   -3.88563100   10.05638500 H
 H                0   -5.63120100   -5.01177500   11.05531300 H
 N                0  -14.22682600    1.26921800    9.64292100 L H 101   0.0000
 N                0  -14.43899200    0.16207000   11.90930100 L H 101   0.0000
 C                0  -15.01504500    1.99113000   10.59035400 L
 C                0  -15.14148000    1.40125500   11.77659300 L
 H                0  -15.43465200    2.96510200   10.37491900 L
 H                0  -15.65891400    1.86801300   12.60342800 L
 C                0  -13.58297700    1.90525300    8.53021700 L
 C                0  -12.36831400    2.62523800    8.71024800 L
 C                0  -14.22944800    1.91171900    7.26678500 L
 C                0  -11.82229000    3.32239100    7.61748400 L
 C                0  -11.69974400    2.75079100   10.07426000 L
 C                0  -13.64390500    2.62083400    6.20266400 L
 C                0  -15.58269500    1.23927600    7.06184200 L
 H                0  -10.91266700    3.89793700    7.72540500 L
 C                0  -12.45372500    3.31636500    6.37926700 L
 H                0  -12.21377600    2.11391000   10.81063500 L
 C                0  -10.24391000    2.27374300   10.05887500 L
 C                0  -11.80174000    4.18705500   10.59287500 L
 H                0  -14.12358100    2.66369600    5.23421600 L
 H                0  -15.84715300    0.61891500    7.94266700 L
 C                0  -15.57474500    0.29009400    5.85461400 L
 C                0  -16.68469400    2.29479200    6.92016100 L
 H                0  -12.02344600    3.86678600    5.55250800 L
 H                0   -9.79457900    2.38177500   11.06834300 L
 H                0  -10.20781000    1.20068000    9.78979100 L
 H                0   -9.62748300    2.85665500    9.34434600 L
 H                0  -11.21547000    4.88608400    9.95973400 L
 H                0  -11.42429700    4.24787900   11.63566000 L
 H                0  -12.86437500    4.50340000   10.59027400 L
 H                0  -15.52335300    0.85022600    4.89771300 L
 H                0  -16.50451400   -0.31778600    5.84736200 L
 H                0  -14.70760400   -0.40031700    5.90931500 L
 H                0  -16.49715400    2.95301600    6.04548900 L
 H                0  -16.72773900    2.91877700    7.83784100 L
 H                0  -17.67198900    1.80574700    6.78623700 L
 C                0  -14.09405800   -0.43807600   13.17326400 L
 C                0  -14.63862500   -1.70725700   13.52216800 L
 C                0  -13.21874300    0.22439600   14.08818000 L
 C                0  -14.23068300   -2.32556800   14.71748900 L
 C                0  -15.66943200   -2.41194300   12.64912800 L
 C                0  -12.86418000   -0.42825000   15.28453400 L
 C                0  -12.66221500    1.62503800   13.84182100 L
 H                0  -14.59745100   -3.30670000   14.98773100 L
 C                0  -13.35321600   -1.69167500   15.58539000 L
 H                0  -16.02550700   -1.72848800   11.85522800 L
 C                0  -15.05166100   -3.64025800   11.97338100 L
 C                0  -16.92397300   -2.80899300   13.44292400 L
 H                0  -12.19699400    0.04061100   15.99549400 L
 H                0  -13.01230600    2.03007600   12.88240900 L
 C                0  -11.13194400    1.62135700   13.75397400 L
 C                0  -13.14807200    2.60701700   14.91583000 L
 H                0  -13.05685900   -2.18015100   16.50476500 L
 H                0  -15.78228900   -4.09963400   11.27463400 L
 H                0  -14.15334000   -3.34386800   11.39579700 L
 H                0  -14.75108800   -4.40046700   12.72547700 L
 H                0  -16.72067200   -3.65536800   14.13186500 L
 H                0  -17.72911800   -3.12083600   12.74355500 L
 H                0  -17.29437100   -1.94989500   14.03847200 L
 H                0  -10.66790600    1.26399300   14.69653500 L
 H                0  -10.75900800    2.64728500   13.54895400 L
 H                0  -10.80830600    0.97034900   12.91727100 L
 H                0  -12.76475300    2.33171000   15.92052200 L
 H                0  -14.25894800    2.61896100   14.94392200 L
 H                0  -12.79489600    3.63346300   14.68160400 L
 P                0  -13.68492900   -0.25987900   10.35479500 H
 O                0  -14.92674700   -1.25667000    9.70454600 L H 101   0.0000
 C                0  -14.35188600   -2.03987500    8.69268200 L
 H                0  -13.58472900   -2.72445300    9.11778300 L
 H                0  -13.89359500   -1.39765700    7.91010100 L
 C                0  -15.43394200   -2.88232900    8.03761600 L
 H                0  -14.98998800   -3.49805900    7.22725800 L
 H                0  -15.89996500   -3.55469300    8.78807400 L
 H                0  -16.21686100   -2.22554200    7.60355700 L
 Cu               0  -11.53620100   -0.93877100    9.93606600 H
 H                0  -12.11217800   -1.31253200    6.02555600 H
 F                0  -22.88911100    4.07492800   14.59626200 L
 F                0  -14.63556300    5.37536700    7.11704700 L
 F                0  -20.49155400    8.63247100    7.92207300 L
 F                0  -22.12044400    5.29573800   16.31824300 L
 F                0  -15.47708100    7.45824600    7.22244600 L
 F                0  -16.78423300    5.74742000    6.58089100 L
 F                0  -19.01678000    0.34820400    8.49449000 L
 F                0  -19.83532300   -1.03373200   10.06208700 L
 F                0  -17.61646300   -0.88794300    9.73876300 L
 F                0  -22.72152000    8.37204000    7.83057700 L
 C                0  -17.38311600    5.43238100    9.25951700 L
 H                0  -18.10063100    5.16900900    8.49551100 L
 C                0  -20.32904900    4.99644600    9.95638700 L
 C                0  -16.72720200    5.52187500   11.58630400 L
 H                0  -16.94600400    5.35850000   12.63528500 L
 C                0  -20.83605800    5.15404400   13.09770700 L
 H                0  -21.23291900    4.17424300   12.86325500 L
 C                0  -18.95184500    3.24251500   11.49035300 L
 C                0  -20.41942000    6.22910100    9.28042100 L
 H                0  -19.69849300    7.00717400    9.49765000 L
 C                0  -18.88394400    2.26227300   10.48202800 L
 H                0  -19.00128900    2.55558100    9.44639500 L
 C                0  -19.86645500    7.72876500   13.64978600 L
 C                0  -20.89338100    7.17540600   14.42708600 L
 C                0  -18.47143600    1.51417900   13.15540300 L
 C                0  -18.71780500    0.90628600   10.80645600 L
 C                0  -21.42522000    6.46189400    8.32841700 L
 C                0  -18.50939800    0.54425600   12.14404100 L
 H                0  -18.37277600   -0.49864600   12.39686100 L
 C                0  -22.35545800    4.25771400    8.79631200 L
 C                0  -22.51897700    5.34798600   14.99486700 L
 C                0  -22.37955400    5.46509600    8.08496600 L
 H                0  -23.15913000    5.63865400    7.35185200 L
 C                0  -15.46155900    6.00170400   11.22574800 L
 C                0  -15.16528700    6.19808900    9.86781700 L
 H                0  -14.19249100    6.56936200    9.56976100 L
 F                0  -21.41629200    7.50799200    6.21138500 L
 C                0  -19.32085800    6.97576500   12.59650600 L
 H                0  -18.56801200    7.42427100   11.96407100 L
 C                0  -16.11464800    5.90277200    8.87837300 L
 C                0  -19.76363500    5.66302100   12.33995300 L
 C                0  -21.34316100    4.04074700    9.74622100 L
 H                0  -21.36508700    3.13785500   10.33911100 L
 C                0  -21.39248700    5.89472700   14.15316300 L
 C                0  -18.68630500    2.86074200   12.81984600 L
 H                0  -18.63003300    3.61350600   13.59389200 L
 C                0  -15.75602400    6.11974000    7.42958500 L
 C                0  -18.79650300   -0.17348400    9.75658200 L
 C                0  -18.19048600    1.09128100   14.57686000 L
 B                0  -19.18923500    4.79629500   11.09476500 L
 C                0  -21.50829700    7.76225400    7.56776900 L
 C                0  -23.42770600    3.22873900    8.53399200 L
 F                0  -19.10618000    0.12920500   14.96284900 L
 C                0  -14.45851600    6.30566400   12.30985200 L
 F                0  -15.00315300    7.21332200   13.20039900 L
 F                0  -13.29098400    6.84368700   11.79651400 L
 F                0  -14.15171500    5.14016600   12.98639800 L
 F                0  -23.39601800    2.86154300    7.20090700 L
 F                0  -23.25333700    2.09320700    9.30653300 L
 F                0  -24.66651700    3.77193200    8.82222700 L
 H                0  -21.31897900    7.75250400   15.24019100 L
 C                0  -19.38304700    9.12489400   13.95699300 L
 F                0  -18.91460200    9.17334600   15.25743400 L
 F                0  -20.43318700   10.01487700   13.82307500 L
 F                0  -23.61857800    6.18002200   14.88799000 L
 F                0  -18.27682500    2.15607900   15.45722300 L
 F                0  -16.91655900    0.56005500   14.65551000 L
 F                0  -18.36227700    9.51610900   13.10750900 L
 C                0  -17.72401800    5.29835600   10.61866600 L
 H                0   -9.54999100   -3.57071300    6.31866100 H
 O                0   -7.74436200   -1.73844500    4.89096900 H
 H                0   -7.02140600   -1.70583600    6.48959800 H
 H                0   -8.02778000   -0.86970500    4.58785500 H
 H                0   -8.56761500   -2.26454300    4.98958900 H
 O                0   -9.90560700   -3.36761700    5.43057200 H
 H                0   -9.74760200   -4.16681900    4.91244800 H
 O                0   -6.69389200   -1.69595700    7.41645200 H
 H                0   -5.73409000   -1.66935500    7.34871100 H
 H                0   -8.19312000   -1.29694300    9.67874300 H

-C -N -O -P -H -F -Br -B 0 
6-31g(d)
*****
-Cu 0
lanl2dz 
F  1  1.0
3.525    1.0000
*****

-Cu 0    
lanl2dz 



 
