%nprocshared=24
%mem=40GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) nosymm scf=xqc

CH prod cat1 H noBAr4F ONIOM

1 1
 O                0  -10.77377100   -2.50113200    5.87917000 H
 C                0   -9.64211000   -2.87305300    5.70691700 H
 O                0   -8.67360000   -2.15994200    5.12419700 H
 C                0   -9.04454800   -0.84601300    4.64096800 H
 H                0   -8.10279900   -0.29603100    4.61690600 H
 H                0   -9.71641800   -0.38736100    5.36875300 H
 C                0   -9.16077200   -4.26812300    6.12057400 H
 C                0   -7.79758700   -4.26499000    6.77097100 H
 C                0   -7.48512800   -4.18665400    8.15369000 H
 C                0   -6.55921300   -4.16715400    6.09790200 H
 C                0   -6.13322100   -4.02145200    8.27157500 H
 C                0   -8.29711900   -4.25421300    9.33651400 L H 9   0.0000
 H                0   -6.37940100   -3.89203200    5.06683000 H
 C                0   -5.50649800   -3.89845000    9.55363800 L H 11   0.0000
 C                0   -7.69287700   -4.14824500   10.54084800 L
 H                0   -9.36829300   -4.39009800    9.26700500 L
 C                0   -6.29099200   -3.96755300   10.64974800 L
 H                0   -4.43842200   -3.75178400    9.64046400 L
 H                0   -8.29084100   -4.19980900   11.44162800 L
 H                0   -5.84230700   -3.88185300   11.63102400 L
 N                0   -5.56048900   -4.00398100    7.04551200 H
 C                0   -9.68564700   -0.93264600    3.26970200 H
 H                0   -9.91597800    0.07439500    2.90924300 H
 H                0   -9.00962600   -1.40342600    2.54849500 H
 H                0  -10.61947300   -1.49928900    3.31365800 H
 H                0   -9.89879600   -4.60277200    6.85278600 H
 N                0   -5.81563300   -9.47988300    4.33291500 L H 91   0.0000
 N                0   -4.20575700   -8.16644500    5.77423600 L H 91   0.0000
 C                0   -4.77484000  -10.25857000    4.92382600 L
 C                0   -3.93613100   -9.56844200    5.69357100 L
 H                0   -4.71188600  -11.33245800    4.80438400 L
 H                0   -3.13807200  -10.03855000    6.25359500 L
 C                0   -6.98560800  -10.03592100    3.71031300 L
 C                0   -8.00876200  -10.63967800    4.49677800 L
 C                0   -7.11693000   -9.99764400    2.29572200 L
 C                0   -9.17879600  -11.09403700    3.85976400 L
 C                0   -7.87107000  -10.83801400    6.00267600 L
 C                0   -8.30718600  -10.46013100    1.70542800 L
 C                0   -5.98562000   -9.51438400    1.39656400 L
 H                0   -9.98494400  -11.53456000    4.43139700 L
 C                0   -9.32993100  -10.98915700    2.48259700 L
 H                0   -6.87992400  -10.50906700    6.34921100 L
 C                0   -8.89585700  -10.00273500    6.77560500 L
 C                0   -7.96855800  -12.32146800    6.38281600 L
 H                0   -8.44527100  -10.42019200    0.63304000 L
 H                0   -5.09188900   -9.26178400    1.99874900 L
 C                0   -6.39232200   -8.25007500    0.63092200 L
 C                0   -5.53009600  -10.61734400    0.43170000 L
 H                0  -10.23878800  -11.34060000    2.01138100 L
 H                0   -8.78630000  -10.17849400    7.86678700 L
 H                0   -8.71642700   -8.92525900    6.58447600 L
 H                0   -9.93483300  -10.25941700    6.48061800 L
 H                0   -8.98928000  -12.71978700    6.20422500 L
 H                0   -7.72641800  -12.45378600    7.45920100 L
 H                0   -7.23973500  -12.91462600    5.78983800 L
 H                0   -7.23013100   -8.45473600   -0.06836900 L
 H                0   -5.53016900   -7.86664800    0.04513300 L
 H                0   -6.70793300   -7.45995300    1.34292100 L
 H                0   -6.32305800  -10.86665500   -0.30427900 L
 H                0   -5.26508700  -11.53430900    1.00055300 L
 H                0   -4.62913900  -10.28413300   -0.12664000 L
 C                0   -3.76972300   -7.36714100    6.88407300 L
 C                0   -2.61840400   -6.55060100    6.74793100 L
 C                0   -4.39622000   -7.48287100    8.15686100 L
 C                0   -2.12790100   -5.88341100    7.88437700 L
 C                0   -1.86668000   -6.43682200    5.42739500 L
 C                0   -3.85009900   -6.78205000    9.25138700 L
 C                0   -5.60029500   -8.38814700    8.38537000 L
 H                0   -1.23815400   -5.27082000    7.82643000 L
 C                0   -2.76152400   -6.01643700    9.11732200 L
 H                0   -2.44183500   -6.92060600    4.61262500 L
 C                0   -1.66637900   -4.97223000    5.00952800 L
 C                0   -0.52268200   -7.16823000    5.50924300 L
 H                0   -4.30005400   -6.86323400   10.23240600 L
 H                0   -5.91726700   -8.84398600    7.43497400 L
 C                0   -6.81516300   -7.60667400    8.89598000 L
 C                0   -5.25100100   -9.54422600    9.32912900 L
 H                0   -2.36235900   -5.49705100    9.97949600 L
 H                0   -1.28641800   -4.92555500    3.96684100 L
 H                0   -2.62743000   -4.41945700    5.05580800 L
 H                0   -0.93239900   -4.45992700    5.66611000 L
 H                0    0.14001500   -6.70215200    6.26930300 L
 H                0   -0.01066400   -7.13652900    4.52378100 L
 H                0   -0.68685600   -8.23313500    5.78098600 L
 H                0   -6.59461800   -7.07571200    9.84487000 L
 H                0   -7.66826000   -8.29422400    9.07364600 L
 H                0   -7.12949600   -6.87374400    8.12806500 L
 H                0   -5.02798500   -9.17357200   10.35187800 L
 H                0   -4.36658800  -10.09521300    8.94343900 L
 H                0   -6.10191500  -10.25642900    9.38853000 L
 P                0   -5.61014900   -7.77054000    4.76583600 H
 O                0   -4.75199500   -7.23214200    3.37398700 L H 91   0.0000
 C                0   -4.96227400   -5.84892900    3.26345100 L
 H                0   -4.61512300   -5.32318900    4.17909300 L
 H                0   -6.03826400   -5.62921900    3.09044200 L
 C                0   -4.16968400   -5.31437100    2.08195600 L
 H                0   -4.30475200   -4.21478000    2.00715700 L
 H                0   -3.09021600   -5.53716500    2.21564400 L
 H                0   -4.52369500   -5.78489200    1.14110000 L
 Cu               0   -7.19250600   -6.33771600    5.61851100 H
 C                0   -9.19978200   -5.25023000    4.95219900 H
 C                0   -8.81309300   -4.89932200    3.64887500 H
 C                0   -9.63246100   -6.56752900    5.19615000 H
 C                0   -8.89344300   -5.83020300    2.61621300 H
 H                0   -8.48389300   -3.88607000    3.44335600 H
 C                0   -9.71778100   -7.49265900    4.14948500 H
 H                0   -9.99654200   -6.83582500    6.18577600 H
 C                0   -9.35361400   -7.12371700    2.85970200 H
 H                0   -8.61483300   -5.53485800    1.60959000 H
 H                0  -10.11316900   -8.48215500    4.34759700 H
 H                0   -9.44749500   -7.82923800    2.04175000 H
 H                0   -4.58305500   -3.86861200    6.83945100 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 



 
