%nprocshared=4 %mem=1GB %chk=H:\MTA\Mobius\MOBIOUS Less BN.chk # opt b3lyp/6-31g(d) geom=connectivity Mobius BCN 0 1 C -3.39045300 2.43709800 -1.85622900 C -3.98957100 3.01008300 0.83820200 C -1.28000000 3.70548700 -1.63609000 C -1.75745700 3.96621900 1.12944100 C 1.12992600 4.03836300 -1.23853300 C 0.66938900 3.88771900 1.53786600 C 2.89596200 2.85586300 1.82651200 C 3.45860700 3.35910300 -0.88933300 C 5.32919400 -0.71598300 -1.38254400 C 4.93085100 -1.42238300 1.32508600 C 3.50802000 -2.21033900 -1.84900700 C 3.86505700 -3.57864000 0.60752500 C 1.17582900 -2.19125000 -1.06507900 C 1.62346800 -4.72929100 0.10532100 C -3.36920700 -3.99413300 -0.42746200 C -2.86088000 -2.29885000 1.78624800 C -4.80587000 -2.04284700 -1.14057700 C -5.02115300 -1.25089800 1.56728800 C -4.74372900 0.37261000 -1.70740800 C -5.39079800 1.03872000 0.95629300 C -0.96264200 -4.84359000 -0.04553300 C -0.67087500 -2.11302300 0.63634500 C 4.49641300 0.97115200 1.79154700 C 5.15931800 1.62598800 -0.87023400 H 1.81032100 -5.72606400 0.49573300 H 4.06202100 -4.13712600 1.51923500 H 4.80521200 -1.68456300 2.37351600 H -1.08075300 -5.90054600 -0.26862900 H 3.33061200 -1.64118500 -2.75811400 H 5.39345100 -0.43069300 -2.43016200 H 1.00493000 -1.20796300 -1.49518500 H 1.31510300 4.06603800 -2.31036200 H 3.66347900 3.51489000 -1.94637100 H -1.07727100 3.58125300 -2.69795700 H -3.13431000 2.20497000 -2.88801400 H -4.48548600 0.12648500 -2.73549500 H -4.76415600 -2.34500100 -2.18473300 H -3.61717100 -4.68518000 -1.22899400 H 2.65515600 2.64637000 2.86682800 H 0.47600500 3.80475700 2.60547800 H -1.94529000 4.03348600 2.19902400 H -4.20016000 3.19140500 1.89000900 H -5.57826400 1.27049500 2.00238500 H 5.36524200 1.84660400 -1.91529600 H -0.56163900 -1.06094200 0.88570900 H -2.64384800 -1.61190700 2.60018200 H 4.22384700 0.72386100 2.81566900 H -5.01661200 -0.91698300 2.60237800 C 4.62107800 -1.87047000 -1.04599700 C 4.59805600 -2.33883500 0.34841900 C 2.43639900 -2.79480400 -1.17255200 C 2.72169300 -3.81251200 -0.13118500 C 0.31548500 -4.23942100 -0.03744800 C 0.25773200 -2.75772800 -0.18131900 C -4.13419000 -2.25742100 1.18082700 C -4.22470900 -2.83468500 -0.17282500 C -5.34912200 -0.29961300 0.56605900 C -5.08090400 -0.64633100 -0.83162000 C -4.34388900 1.66062800 -1.20094600 C -4.68570100 1.99357600 0.17955300 C -2.79390300 3.52916800 0.28999700 C -2.51975300 3.30078700 -1.12563200 C -0.43024400 4.04511800 0.66457900 C -0.19853000 4.01490900 -0.77623500 C 3.94978400 2.17082500 1.22019400 C 4.27797300 2.48544800 -0.16752000 C 5.34525100 0.32141300 -0.41291500 C 5.02914600 -0.01645000 0.97526600 B -1.82808700 -2.81047300 1.00005400 B 2.20459400 3.75877300 -0.37645900 N -2.11472500 -4.00221600 0.15942600 N 1.94709600 3.57939100 1.04916100 1 35 1.0 59 1.5 62 1.5 2 42 1.0 60 1.5 61 1.5 3 34 1.0 62 1.5 64 1.5 4 41 1.0 61 1.5 63 1.5 5 32 1.0 64 1.5 70 1.0 6 40 1.0 63 1.5 72 1.0 7 39 1.0 65 1.5 72 1.0 8 33 1.0 66 1.5 70 1.0 9 30 1.0 49 1.5 67 1.5 10 27 1.0 50 2.0 68 1.0 11 29 1.0 49 1.5 51 1.5 12 26 1.0 50 1.0 52 2.0 13 31 1.0 51 1.5 54 1.5 14 25 1.0 52 1.0 53 1.5 15 38 1.0 56 1.0 71 1.0 16 46 1.0 55 1.5 69 1.0 17 37 1.0 56 2.0 58 1.0 18 48 1.0 55 1.5 57 1.5 19 36 1.0 58 2.0 59 1.5 20 43 1.0 57 1.5 60 1.5 21 28 1.0 53 1.5 71 1.0 22 45 1.0 54 1.5 69 1.0 23 47 1.0 65 1.5 68 1.5 24 44 1.0 66 1.5 67 1.5 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.0 50 51 52 1.0 52 53 54 1.0 54 55 56 1.0 56 57 58 1.0 58 59 60 1.0 60 61 62 1.0 62 63 64 1.0 64 65 66 1.0 66 67 68 1.0 68 69 71 1.0 70 72 1.0 71 72