%mem=82GB %nprocshared=24 #p opt nosymm freq=noraman scrf=(solvent=n,n-DiMethylFormamide,smd) b97d/gen pseudo=read opt 0 1 C -8.88326300 3.97446100 1.63597900 C -8.23820900 3.85965600 0.39411000 C -6.83271500 3.97376300 0.28567500 C -6.10037300 4.25706300 1.45523400 C -6.73629400 4.36663800 2.70643700 C -8.13059300 4.21508400 2.80468000 H -9.96742900 3.85112400 1.70172200 H -8.81961700 3.63599600 -0.50274100 H -5.02195500 4.39197400 1.35338500 H -6.14613800 4.56264000 3.60521400 H -8.62698200 4.28090500 3.77486000 C -6.09429400 3.73622300 -1.06133100 O -4.76172400 3.97061800 -1.02650700 Si -1.99213000 3.25330200 -2.92931800 C -2.57307400 5.02467400 -3.12737700 H -2.96192600 5.19876200 -4.14702800 H -1.76777600 5.75600500 -2.93744900 C -3.29342900 1.92276400 -3.17062700 H -3.89566000 2.11023200 -4.07818200 H -3.97655800 1.93120300 -2.30728400 H -3.39925900 5.17533800 -2.40845300 H -2.83377100 0.92431900 -3.26833000 C -1.08607700 2.98306100 -1.29578000 C -0.55834000 1.70758300 -0.97525500 C -1.02837900 3.99256000 -0.30541500 C -0.01296300 1.44241400 0.29251700 H -0.60765500 0.89772600 -1.70742600 C -0.48631700 3.73323300 0.96571000 H -1.44682100 4.98000800 -0.51181500 C 0.01584100 2.45541400 1.26802000 H 0.36230500 0.44401500 0.52714200 H -0.48414700 4.51322400 1.72851000 H 0.41217300 2.24691100 2.26309000 Cs -3.51317800 1.84950700 0.87623800 C -6.53042100 2.24607000 -1.51319300 H -6.64634100 4.38271700 -1.80313600 O -5.91445200 1.25624700 -0.98066600 O -7.45663900 2.14432700 -2.37237000 Cs -7.16208800 0.92479600 1.90699600 C -4.05707583 -1.27308215 0.72084935 O -4.34365383 -1.55188415 1.90371935 N -2.80861983 -1.20400315 0.20122235 H -4.83422883 -1.01460015 -0.02103865 C -3.18522800 3.21392400 4.16955400 O -2.15296600 3.89913300 4.10192500 N -3.24361100 1.85316800 4.15511200 H -4.19098400 3.67400700 4.23627200 C -6.82393967 0.73816272 5.65067639 O -6.83086167 1.90402572 6.07961239 N -7.75366867 0.20231372 4.81626839 H -6.02229467 0.01826872 5.91206139 C -9.46254175 -0.81077071 1.25125666 O -10.53736321 -0.26600187 1.56236014 N -8.71390881 -0.51002517 0.16101657 H -9.00707001 -1.60732806 1.87483364 C -1.61143883 -1.46717515 0.99917235 H -1.13996583 -2.41013215 0.67455835 H -0.89228683 -0.64702415 0.84906535 H -1.88380083 -1.53518515 2.05888235 C -2.59566383 -0.86383815 -1.20876465 H -2.26765083 -1.75262515 -1.77361265 H -3.52358683 -0.45987715 -1.63365065 H -1.81002483 -0.09755215 -1.27587165 C -2.04828600 1.01729000 4.05780800 H -1.89192400 0.46794900 5.00167300 H -2.17996500 0.28457800 3.24541100 H -1.17909600 1.64982100 3.84591400 C -4.51333300 1.14602600 4.29845700 H -4.59633200 0.38627500 3.50600900 H -4.55961100 0.62893500 5.26984700 H -5.34392400 1.86036900 4.22862500 C -8.89779367 1.00194972 4.36648939 H -8.56965267 2.03534872 4.19174639 H -9.27967667 0.57204872 3.43078539 H -9.70367667 0.99660272 5.12037839 C -7.74204567 -1.22024228 4.47251739 H -6.79414367 -1.66957128 4.79981739 H -8.58272267 -1.74179628 4.96070839 H -7.84371167 -1.34904328 3.38499039 C -9.13902613 0.53689198 -0.77470186 H -8.25499675 0.89117175 -1.32068977 H -9.87850502 0.14689462 -1.49560177 H -9.58841714 1.36687809 -0.21256180 C -7.52463811 -1.29338574 -0.19042076 H -7.19324423 -1.86424904 0.68866091 H -7.75295484 -1.99132821 -1.01512461 H -6.71935917 -0.61775570 -0.51995612 F -0.82971800 2.97903800 -4.12343100 C Si F H O N 0 6-31+g(d) **** Cs 0 LANL2DZ **** Cs 0 LANL2DZ