%nprocshared=4 %mem=1GB %chk=H:\Topu\Mobius\mobious + Phosgene energy.chk # td=(nstates=18) b3lyp/6-31g(d) geom=connectivity mobious bcn - 1 0 1 C 3.03533607 -2.81503911 -1.74777943 C 3.94608122 -3.67864550 0.86454443 C 0.95955534 -3.81923514 -1.47456309 C 1.41031017 -4.47949237 1.30287915 C -1.33276734 -4.04287508 -1.27247391 C -1.27825736 -4.11305237 1.61542067 C -3.52273276 -2.61620143 1.44864489 C -3.60691227 -3.43185037 -1.29725352 C -5.12946527 0.92310557 -2.56585847 C -4.27206334 1.60489400 0.13015195 C -2.91118048 2.13868619 -3.31923294 C -2.83688521 3.27445999 -0.62996415 C -0.32960026 1.62473983 -2.49005803 C -0.67163184 4.16800254 -1.06155651 C 4.03612970 3.45372315 -1.07126518 C 3.48717813 2.12530322 1.43215121 C 4.84097476 1.29210244 -1.46746125 C 5.78798216 0.93132987 1.26689398 C 4.45080830 -0.96957443 -1.75605369 C 5.73436761 -1.68336735 0.74011247 C 1.72404788 4.18237893 -0.97335896 C 1.35288514 1.33144930 -0.22698539 C -4.63843988 -0.56562548 0.94261528 C -5.37509775 -1.53761246 -1.68528958 H -0.77142069 5.21720224 -0.80126284 H -2.81989322 3.74824444 0.34815939 H -3.96184221 1.88520837 1.13099681 H 1.86073391 5.19919501 -1.31930324 H -2.96976070 1.72405947 -4.32523638 H -5.47184294 0.66158299 -3.56683702 H -0.19077897 0.70704967 -3.06258707 H -1.38240676 -4.03072696 -2.35758035 H -3.62228298 -3.75730245 -2.33677987 H 0.75568357 -3.55773665 -2.50810729 H 2.67059141 -2.46932686 -2.70913035 H 4.00226967 -0.68947638 -2.70380913 H 4.50570012 1.43724984 -2.49222431 H 4.47007030 4.31166903 -1.57179771 H -3.47054107 -2.26352079 2.47916198 H -1.23990948 -4.16093307 2.70429337 H 1.61338352 -4.76440746 2.33587751 H 4.32560342 -4.04731900 1.81784475 H 6.21967278 -1.97265259 1.67216548 H -5.72294601 -1.90998970 -2.64834894 H 1.17791154 0.30754428 0.10219708 H 3.27271052 1.71949676 2.41997172 H -4.36462984 -0.20254480 1.92724062 H 6.05147501 0.74232551 2.30700140 B -2.47671491 -3.57801394 0.90999159 B -0.00831593 -4.31540027 0.84705556 B 2.55246287 -4.01004439 0.46181955 B 4.69382670 -2.57949230 0.17183808 B 5.73085303 -0.24516723 0.33025190 B 4.86516979 2.03566054 0.85634978 B 2.43733981 2.16965831 0.33215474 B 0.52359958 1.97028192 -1.31891264 B -1.60391402 2.39069576 -2.61548388 B -4.05172358 1.95046484 -2.38323988 B -5.27195744 -0.06835882 -1.46096993 B -4.52313379 -2.37415769 -0.78436425 N 2.77539216 3.36141085 -0.70635505 N 0.49799000 3.55878694 -1.07992900 N 4.85488519 2.34423345 -0.65332092 N -1.78924392 3.41422842 -1.44632741 N -3.81179306 2.37904954 -0.92080611 N -4.73710877 0.37439513 -0.07562227 N -4.23857472 -1.82163286 0.60594739 N -2.46288830 -3.75531301 -0.59916586 N -0.12382535 -4.11063696 -0.68098971 N 2.17390997 -3.55190646 -0.98084680 N 4.05497805 -2.10598600 -1.17339853 N 5.08161456 0.02920235 -1.04064550 C -1.81853974 1.69613991 3.60079660 O -2.98143514 1.82271729 3.38944938 Cl -0.58122714 1.74608713 2.35446749 Cl -1.16014808 1.43505724 5.21846931 1 35 1.0 70 1.5 71 2.0 2 42 1.0 51 1.5 52 2.0 3 34 1.0 69 1.5 70 1.5 4 41 1.0 50 1.5 51 1.5 5 32 1.0 68 2.0 69 1.5 6 40 1.0 49 2.0 50 1.5 7 39 1.0 49 1.5 67 1.5 8 33 1.0 60 1.5 68 1.5 9 30 1.0 58 1.5 59 2.0 10 27 1.0 65 1.5 66 2.0 11 29 1.0 57 1.5 58 1.5 12 26 1.0 64 1.5 65 1.5 13 31 1.0 56 2.0 57 1.5 14 25 1.0 62 2.0 64 1.5 15 38 1.0 61 2.0 63 1.5 16 46 1.0 54 1.5 55 2.0 17 37 1.0 63 1.5 72 1.5 18 48 1.0 53 1.5 54 1.5 19 36 1.0 71 1.5 72 1.5 20 43 1.0 52 1.5 53 1.5 21 28 1.0 61 1.5 62 1.5 22 45 1.0 55 1.5 56 1.5 23 47 1.0 66 1.5 67 1.5 24 44 1.0 59 1.5 60 1.5 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 74 0.1 41 42 43 44 45 75 0.1 76 0.1 46 47 48 49 68 1.5 50 69 1.5 51 70 1.5 52 71 1.5 53 72 1.5 54 63 1.5 55 61 1.5 56 62 1.5 57 64 1.5 58 65 1.5 59 66 1.5 60 67 1.5 61 62 63 64 65 66 67 68 69 70 71 72 73 74 2.0 75 1.0 76 1.0 74 75 76