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

monomer pre TS search enol proton transfer two products QM

0 1
 O                0  -10.30518700   -2.76769700    7.08084700 H
 C                0  -10.15367900   -2.56027700    8.38323400 H
 O                0  -10.50358400   -3.58095100    9.13710200 H
 C                0  -10.99255100   -4.79874100    8.52122400 H
 H                0  -10.20615600   -5.20248300    7.87931800 H
 H                0  -11.85952700   -4.55481000    7.90194300 H
 C                0   -9.68389700   -1.36585800    8.89938500 H
 C                0   -9.27234100   -0.35433300    7.88264300 H
 C                0   -7.96477900   -0.00555100    7.42669100 H
 C                0  -10.14027100    0.45456800    7.14309600 H
 C                0   -8.09219800    0.97222300    6.48519400 H
 C                0   -6.65834400   -0.49282700    7.77048800 L H 9   0.0000
 H                0  -11.22049500    0.51436700    7.16414200 H
 C                0   -6.95021700    1.53512300    5.82961100 L H 11   0.0000
 C                0   -5.58514600    0.04567800    7.14932000 L
 H                0   -6.53712700   -1.27181700    8.51216400 L
 C                0   -5.73186300    1.06546700    6.17434600 L
 H                0   -7.06104400    2.30976300    5.08192300 L
 H                0   -4.59334000   -0.30875200    7.39914900 L
 H                0   -4.84999400    1.47213100    5.69615900 L
 C                0   -9.35603900   -1.15247000   10.34597800 H
 C                0   -8.56197100   -0.04231600   10.73242000 H
 C                0   -9.89949600   -1.94719400   11.39661800 H
 C                0   -8.25715400    0.19830400   12.06716200 H
 H                0   -8.14875500    0.60631300    9.96837900 H
 C                0   -9.59451000   -1.67785200   12.73175700 H
 H                0  -10.50368800   -2.81341900   11.16123100 H
 C                0   -8.76218900   -0.62039600   13.07516200 H
 H                0   -7.62062800    1.04085500   12.31759000 H
 H                0  -10.01125200   -2.31808000   13.50293100 H
 H                0   -8.52215400   -0.42430700   14.11453300 H
 N                0   -9.40957200    1.26019100    6.30186300 H
 C                0  -11.34767600   -5.74291700    9.64691200 H
 H                0  -11.70986200   -6.68584100    9.22779800 H
 H                0  -10.47362000   -5.95566200   10.26821400 H
 H                0  -12.13710700   -5.32397900   10.27723800 H
 N                0  -14.11490000    1.65681100    9.53333400 L H 101   0.0000
 N                0  -14.28616700    0.32156100   11.67483000 L H 101   0.0000
 C                0  -15.01010400    2.20281400   10.50068700 L
 C                0  -15.10785500    1.49432700   11.62624200 L
 H                0  -15.53294100    3.13629000   10.34674200 L
 H                0  -15.69212000    1.82900500   12.47196600 L
 C                0  -13.63178100    2.36166300    8.38185600 L
 C                0  -12.46512600    3.16980700    8.47076700 L
 C                0  -14.34751200    2.28245200    7.15838800 L
 C                0  -12.01492400    3.84548500    7.32184800 L
 C                0  -11.73638100    3.38717900    9.79161200 L
 C                0  -13.86391800    2.98290600    6.03805700 L
 C                0  -15.65904700    1.51236800    7.04869600 L
 H                0  -11.13773400    4.47752800    7.35845600 L
 C                0  -12.70166800    3.74134900    6.11797900 L
 H                0  -12.17674900    2.75403000   10.58121000 L
 C                0  -10.25764400    2.99518000    9.70447300 L
 C                0  -11.89115800    4.83538100   10.26200900 L
 H                0  -14.39652700    2.95894400    5.09693500 L
 H                0  -15.82990100    0.90301200    7.95945700 L
 C                0  -15.65368000    0.53170800    5.86723600 L
 C                0  -16.83683500    2.48561200    6.94151700 L
 H                0  -12.34590700    4.27603900    5.24668000 L
 H                0   -9.76839200    3.11857900   10.69354300 L
 H                0  -10.17595100    1.93182000    9.41528300 L
 H                0   -9.70862000    3.61564400    8.96650400 L
 H                0  -11.38112700    5.53956000    9.57111500 L
 H                0  -11.45951800    4.95671500   11.27843300 L
 H                0  -12.96809300    5.09460400   10.30926900 L
 H                0  -15.71688400    1.06555400    4.89600200 L
 H                0  -16.52672300   -0.15137400    5.94135200 L
 H                0  -14.72856200   -0.08060000    5.87551700 L
 H                0  -16.73105200    3.14629100    6.05504300 L
 H                0  -16.88349500    3.11193000    7.85541100 L
 H                0  -17.79335300    1.93056000    6.85244000 L
 C                0  -13.79659700   -0.27702600   12.88947900 L
 C                0  -14.10811500   -1.63789200   13.16683800 L
 C                0  -12.92571000    0.43717100   13.76835200 L
 C                0  -13.52140000   -2.26614900   14.27959400 L
 C                0  -15.04784700   -2.44534000   12.27980300 L
 C                0  -12.37937500   -0.23489000   14.87889100 L
 C                0  -12.53726300    1.89721500   13.55023400 L
 H                0  -13.72101600   -3.30691700   14.49752900 L
 C                0  -12.66921900   -1.56985900   15.12443800 L
 H                0  -15.51224100   -1.79196400   11.51543600 L
 C                0  -14.27688800   -3.54499900   11.54021100 L
 C                0  -16.21129900   -3.04696700   13.08156100 L
 H                0  -11.70795100    0.27217500   15.55903100 L
 H                0  -13.02422500    2.31375300   12.65714100 L
 C                0  -11.03377500    2.04170000   13.29918800 L
 C                0  -12.98710400    2.77320600   14.72657400 L
 H                0  -12.22766000   -2.06981200   15.97698600 L
 H                0  -14.94144300   -4.04926900   10.80744700 L
 H                0  -13.41614300   -3.10695000   10.99402800 L
 H                0  -13.88949600   -4.30791300   12.24833900 L
 H                0  -15.86599300   -3.86241800   13.75106000 L
 H                0  -16.97047200   -3.46658700   12.38725100 L
 H                0  -16.69938200   -2.26612600   13.69974600 L
 H                0  -10.43904800    1.71413500   14.17710700 L
 H                0  -10.78294700    3.10180000   13.08239000 L
 H                0  -10.74983700    1.43320700   12.41614800 L
 H                0  -12.47317800    2.48617800   15.66751200 L
 H                0  -14.08480900    2.67811800   14.87090600 L
 H                0  -12.75369400    3.83892800   14.51910800 L
 P                0  -13.41660900    0.15382900   10.14160200 H
 O                0  -14.45591600   -0.96292100    9.34886300 L H 101   0.0000
 C                0  -13.68880600   -1.62816400    8.37953000 L
 H                0  -12.84401000   -2.17092100    8.85366500 L
 H                0  -13.29434800   -0.90994800    7.62652500 L
 C                0  -14.55931800   -2.64995000    7.66612100 L
 H                0  -13.97340300   -3.14655500    6.86426200 L
 H                0  -14.90875700   -3.41986200    8.38511100 L
 H                0  -15.44244400   -2.15254600    7.21421700 L
 Cu               0  -11.23581300   -0.26669200   10.16408200 H
 H                0   -9.79543000    1.93553600    5.66127100 H
 F                0  -23.08276400    3.02038100   14.58329200 L
 F                0  -15.15022700    5.64569800    7.13528300 L
 F                0  -21.37292600    8.14900200    8.26838900 L
 F                0  -22.43037400    4.19687500   16.38239900 L
 F                0  -16.14379800    7.64784100    7.39814600 L
 F                0  -17.33447500    5.88840600    6.66877800 L
 F                0  -18.77182700    0.06594400    8.32397500 L
 F                0  -19.36489100   -1.49642900    9.82006300 L
 F                0  -17.19293000   -1.01838400    9.49535400 L
 F                0  -23.54409100    7.57941900    8.16596400 L
 C                0  -17.82318400    5.31258300    9.32734600 L
 H                0  -18.52822600    5.03076800    8.55872900 L
 C                0  -20.66514800    4.43774100   10.03225600 L
 C                0  -17.11026200    5.28858600   11.63886000 L
 H                0  -17.27787800    5.01855900   12.67520500 L
 C                0  -21.15355900    4.39276000   13.16211800 L
 H                0  -21.45019600    3.39450600   12.86517400 L
 C                0  -19.05695600    2.79361400   11.46263200 L
 C                0  -20.93979800    5.68974100    9.44752600 L
 H                0  -20.33239400    6.54487000    9.71651700 L
 C                0  -18.86111700    1.88416700   10.40508300 L
 H                0  -19.01070200    2.21520900    9.38514200 L
 C                0  -20.44128600    7.00955800   13.88226100 L
 C                0  -21.40540900    6.30813500   14.61942900 L
 C                0  -18.37320400    1.05079500   13.04023300 L
 C                0  -18.52731100    0.54366100   10.66012300 L
 C                0  -21.98213100    5.84379000    8.51919500 L
 C                0  -18.28082900    0.14003500   11.97895200 L
 H                0  -18.01222800   -0.88905000   12.17818100 L
 C                0  -22.58198800    3.50150800    8.82897700 L
 C                0  -22.83869700    4.29524800   15.06464500 L
 C                0  -22.78812700    4.74074400    8.20764100 L
 H                0  -23.59494100    4.85294100    7.49225200 L
 C                0  -15.91542900    5.93262400   11.29137300 L
 C                0  -15.68181200    6.26360400    9.94774400 L
 H                0  -14.76214400    6.75718900    9.65908100 L
 F                0  -22.15162600    7.02884600    6.48372500 L
 C                0  -19.82803500    6.38424500   12.78355000 L
 H                0  -19.12627200    6.94600600   12.18407900 L
 C                0  -16.62102800    5.94105100    8.95775700 L
 C                0  -20.14115900    5.05402300   12.44011100 L
 C                0  -21.53559500    3.36413100    9.75659600 L
 H                0  -21.42271100    2.42778000   10.28295500 L
 C                0  -21.77617900    5.00469100   14.26209200 L
 C                0  -18.75546200    2.37565900   12.77377800 L
 H                0  -18.79761100    3.08581500   13.58773700 L
 C                0  -16.31592000    6.28108400    7.51995100 L
 C                0  -18.46306900   -0.48175400    9.55571100 L
 C                0  -18.04377600    0.59128200   14.43960000 L
 B                0  -19.48831600    4.32538100   11.14552800 L
 C                0  -22.26013400    7.16982200    7.85530900 L
 C                0  -23.50059300    2.35120500    8.49673400 L
 F                0  -18.82588300   -0.50250300   14.76376400 L
 C                0  -14.91128100    6.24588000   12.37125000 L
 F                0  -15.52481900    6.96975700   13.37791600 L
 F                0  -13.84760000    6.98753900   11.88741100 L
 F                0  -14.42744100    5.06306500   12.89675900 L
 F                0  -23.43669900    2.08903600    7.14021500 L
 F                0  -23.15490400    1.19974400    9.18324500 L
 F                0  -24.79971500    2.68943800    8.82940400 L
 H                0  -21.88264500    6.78631700   15.46731200 L
 C                0  -20.09706100    8.42374300   14.28092500 L
 F                0  -19.63066500    8.43364200   15.58296800 L
 F                0  -21.23055600    9.21231300   14.20251600 L
 F                0  -24.01590600    5.01918800   15.01058000 L
 F                0  -18.27229900    1.58571700   15.37510600 L
 F                0  -16.71108700    0.22834900   14.50191900 L
 F                0  -19.12327700    8.96844800   13.46136200 L
 C                0  -18.10487900    5.02970200   10.67744100 L
 H                0   -9.98527500   -1.97544400    6.61037200 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 



 
