--Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_1 0 1 C,-1.1744,0.5417,-0.9605 S,-0.0501,-0.0786,0.1566 C,1.0931,-1.1415,-0.7978 C,1.1877,1.1781,0.7204 H,-2.1028,0.8352,-0.4693 H,-0.7923,1.2464,-1.7030 H,1.5021,-0.5873,-1.6491 H,0.5151,-1.9988,-1.1522 H,1.8986,-1.4806,-0.1392 H,1.9471,0.6977,1.3456 H,0.6326,1.9146,1.3078 H,1.6478,1.6591,-0.1487 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_10 0 1 O,-0.4402,0.4277,0.6648 S,-0.9288,2.0657,-0.0304 C,0.9518,2.1079,0.1034 C,0.9362,0.6006,0.4899 O,-1.6115,1.6302,-1.2554 H,1.1001,2.6939,1.0142 C,-3.7133,3.1552,3.4094 C,-3.2270,4.1268,2.5327 C,-2.3435,3.7425,1.5222 C,-1.9614,2.4111,1.4173 C,-2.4333,1.4262,2.2854 C,-3.3226,1.8170,3.2870 H,-4.4016,3.4458,4.1979 H,-3.5288,5.1620,2.6330 H,-2.1095,0.3996,2.1792 H,-3.7082,1.0732,3.9779 C,-1.7013,4.6378,0.4748 O,-0.8852,3.8516,-0.3332 C,-2.7800,5.3091,-0.4187 F,-3.5788,6.1236,0.3107 F,-2.2315,6.0420,-1.3942 F,-3.5486,4.3648,-0.9779 C,-0.7767,5.6892,1.1476 F,-1.4601,6.5073,1.9742 F,0.1563,5.0472,1.8825 F,-0.1428,6.4489,0.2485 C,1.4686,-0.3770,-0.5829 F,2.7941,-0.2173,-0.7692 F,1.2493,-1.6523,-0.2274 F,0.8490,-0.1731,-1.7567 C,1.6745,0.3978,1.8386 F,2.9573,0.8099,1.7516 F,1.0734,1.1366,2.7957 F,1.6736,-0.8761,2.2479 C,3.3976,3.9173,-2.9353 C,3.7304,4.0225,-1.5834 C,2.9102,3.4387,-0.6193 C,1.7637,2.7228,-0.9975 C,1.4349,2.6185,-2.3572 C,2.2468,3.2223,-3.3159 H,4.0280,4.3813,-3.6892 H,4.6194,4.5668,-1.2772 H,3.1644,3.5286,0.4340 H,0.5395,2.0908,-2.6630 H,1.9766,3.1492,-4.3656 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_11 0 1 C,-0.1088,1.9059,0.0000 C,1.2943,1.8669,0.0000 C,1.9714,0.6409,0.0000 C,1.2449,-0.5503,0.0000 C,-0.1576,-0.5158,0.0000 C,-0.8354,0.7182,0.0000 C,-0.9028,-1.7883,0.0000 O,-2.1233,-1.8845,0.0000 H,-0.6259,2.8625,0.0000 H,1.8602,2.7956,0.0000 H,3.0579,0.6161,0.0000 H,1.7580,-1.5108,0.0000 H,-1.9224,0.7252,0.0000 H,-0.2676,-2.6982,0.0000 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_12 0 1 C,-0.3239,3.0913,-1.3859 S,-0.5917,1.8957,0.0000 C,-0.3239,3.0913,1.3859 C,0.6471,0.7540,0.0000 C,0.4054,-0.6738,0.0000 C,-0.8764,-1.2878,0.0000 C,-1.0225,-2.6747,0.0000 C,0.0948,-3.5222,0.0000 C,1.3695,-2.9397,0.0000 C,1.5243,-1.5531,0.0000 H,-0.4775,2.5403,-2.3171 H,0.6986,3.4792,-1.3400 H,-1.0501,3.9057,-1.3015 H,-0.4775,2.5403,2.3171 H,-1.0501,3.9057,1.3015 H,0.6986,3.4792,1.3400 H,1.6714,1.1193,0.0000 H,-1.7676,-0.6647,0.0000 H,-2.0258,-3.0993,0.0000 H,-0.0247,-4.6032,0.0000 H,2.2564,-3.5721,0.0000 H,2.5268,-1.1272,0.0000 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_13 0 1 C,0.8434,2.4483,-1.3963 S,-0.3580,2.2192,0.0000 C,0.8434,2.4483,1.3963 C,-1.0921,0.7047,0.0000 C,-0.5084,-0.6158,0.0000 C,0.8820,-0.8980,0.0000 C,1.3604,-2.2099,0.0000 C,0.4831,-3.3014,0.0000 C,-0.8967,-3.0478,0.0000 C,-1.3815,-1.7417,0.0000 H,0.2673,2.3521,-2.3200 H,1.6365,1.6986,-1.3650 H,1.2639,3.4549,-1.3175 H,0.2673,2.3521,2.3200 H,1.2639,3.4549,1.3175 H,1.6365,1.6986,1.3650 H,-2.1729,0.8009,0.0000 H,1.6057,-0.0877,0.0000 H,2.4364,-2.3766,0.0000 H,0.8615,-4.3209,0.0000 H,-1.6022,-3.8776,0.0000 H,-2.4573,-1.5706,0.0000 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_14 0 1 C,-0.73358,0.72947,0.51244 C,1.31092,1.46070,0.73756 S,-1.63105,2.26178,0.64242 C,-1.43585,2.67442,2.40248 C,-3.42759,1.88195,0.58698 O,1.30312,2.66179,1.13764 C,-0.82410,0.06266,-0.79488 C,1.87487,0.37036,1.61023 C,2.13356,0.61901,2.96681 C,2.72251,-0.35891,3.77060 C,3.07037,-1.60074,3.22459 C,2.82403,-1.85525,1.87022 C,2.23339,-0.87440,1.06910 C,-0.83203,-1.34979,-0.84873 C,-0.79782,-2.02892,-2.06684 C,-0.77536,-1.32259,-3.27524 C,-0.77576,0.07652,-3.24270 C,-0.78944,0.75929,-2.02564 H,-0.97283,0.09005,1.36365 H,1.44096,1.25096,-0.34039 H,-2.02205,3.57503,2.60300 H,-0.36887,2.86093,2.53514 H,-1.78237,1.83898,3.01697 H,-3.67380,1.13246,1.34372 H,-3.97860,2.81150,0.76076 H,-3.64473,1.50143,-0.41374 H,1.88659,1.59612,3.37301 H,2.92328,-0.15033,4.81976 H,3.53741,-2.36054,3.84750 H,3.10463,-2.81268,1.43635 H,2.05811,-1.06792,0.01327 H,-0.86197,-1.91260,0.08191 H,-0.79994,-3.11738,-2.07171 H,-0.75829,-1.85331,-4.22431 H,-0.75588,0.64422,-4.17126 H,-0.76715,1.84724,-2.03095 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_15 0 1 C,1.03148,1.24217,-0.28164 C,-1.02083,1.47817,-0.03861 S,1.33539,0.45133,-1.85045 C,0.60999,1.65149,-3.01586 C,3.11797,0.63443,-2.26465 C,1.66535,0.60496,0.88519 C,-1.59458,0.08993,-0.21179 C,-1.52365,-0.86189,0.81711 C,-2.11994,-2.11698,0.66809 C,-2.80205,-2.43606,-0.51153 C,-2.88810,-1.48845,-1.53852 C,-2.29383,-0.23448,-1.38476 C,1.98313,1.42181,1.99425 C,2.48716,0.87591,3.17434 C,2.70244,-0.50326,3.28184 C,2.39990,-1.32528,2.19110 C,1.88485,-0.78349,1.01207 O,-1.40791,2.41388,-0.80627 H,1.24707,2.30845,-0.37131 H,-0.81710,1.70374,1.02836 H,0.53507,1.17123,-3.99409 H,-0.37029,1.91899,-2.61097 H,1.24858,2.53794,-3.06442 H,3.40911,1.68384,-2.16905 H,3.26280,0.27784,-3.28894 H,3.68255,0.01160,-1.56733 H,-1.01271,-0.60979,1.74287 H,-2.06366,-2.84195,1.47724 H,-3.27460,-3.40940,-0.62426 H,-3.43200,-1.72208,-2.45192 H,-2.39004,0.52186,-2.15895 H,1.83256,2.49751,1.91940 H,2.72101,1.53264,4.01033 H,3.10188,-0.92858,4.19952 H,2.56180,-2.39935,2.25590 H,1.64178,-1.45021,0.18794 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_16 0 1 C,0.14759,0.13530,-0.14672 C,-0.04672,0.52120,1.99005 S,1.89421,-0.19850,-0.22176 C,2.68052,1.27310,0.50417 C,2.41770,-0.02598,-1.97164 C,-0.69549,-0.98245,-0.60174 C,-1.50005,0.20735,2.18588 C,-2.48240,1.16680,1.90355 C,-3.83048,0.90035,2.15666 C,-4.20999,-0.33602,2.69159 C,-3.23480,-1.30052,2.97218 C,-1.88906,-1.02766,2.72438 C,-1.92918,-0.69351,-1.22761 C,-2.81745,-1.70672,-1.58350 C,-2.49869,-3.04897,-1.34591 C,-1.27831,-3.35599,-0.73583 C,-0.39415,-2.34287,-0.36240 O,0.84613,-0.12984,2.60593 H,-0.07595,1.09154,-0.62460 H,0.11768,1.59279,1.76130 H,3.75196,1.20524,0.29854 H,2.49097,1.20246,1.57589 H,2.26024,2.18453,0.07082 H,2.13612,0.96005,-2.35036 H,3.50049,-0.17358,-2.02719 H,1.90469,-0.81072,-2.53219 H,-2.18398,2.13276,1.49718 H,-4.58361,1.65712,1.94647 H,-5.25840,-0.54378,2.89607 H,-3.52552,-2.26128,3.39269 H,-1.11944,-1.75796,2.95473 H,-2.18896,0.34448,-1.42527 H,-3.76173,-1.44664,-2.05863 H,-3.18833,-3.83958,-1.63326 H,-1.01182,-4.39342,-0.54047 H,0.53773,-2.61104,0.12852 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_17 0 1 H,3.41908,2.69024,0.77970 H,2.05407,1.75973,-1.07072 H,-2.34361,-2.25492,-0.39645 H,-3.10830,-3.12765,1.78692 H,-2.96538,-1.70289,3.82949 H,-2.01058,0.59771,3.64979 H,-1.20475,1.44722,1.48985 C,1.47786,-0.01599,0.01416 C,1.62175,-0.72217,1.21693 C,2.39193,-0.20281,2.25923 C,3.03967,1.02926,2.10877 C,2.90590,1.73963,0.91027 C,2.12970,1.21682,-0.12844 C,-2.26704,-1.63043,0.48970 C,-2.69919,-2.12077,1.72376 C,-2.61899,-1.32407,2.87038 C,-2.08799,-0.03341,2.76660 C,-1.63957,0.45187,1.53789 H,-1.60090,-0.49369,-1.77451 H,0.90466,-0.08427,-2.07940 H,-1.10170,2.95021,-3.38872 H,0.30357,1.93991,-2.94534 H,-1.16770,1.16887,-3.62438 H,-3.55569,1.35723,-2.43237 H,-3.38892,3.09743,-1.98527 H,-3.77132,1.87911,-0.72709 H,1.13401,-1.68779,1.30830 H,2.49722,-0.76254,3.18667 H,3.64901,1.42959,2.91634 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_18 0 1 C,-2.2479,-0.1750,0.4320 C,-1.1334,-1.2337,0.0454 S,-2.1183,-0.2132,2.3065 C,-2.6761,-1.8707,2.8244 C,-3.6373,0.7259,2.7479 O,-0.2717,-1.3338,1.0879 C,-1.9298,1.2339,-0.0203 C,-1.7211,-2.5751,-0.4531 C,-1.1704,-3.7703,0.0222 C,-1.5825,-5.0070,-0.4845 C,-2.5596,-5.0644,-1.4838 C,-3.1165,-3.8751,-1.9707 C,-2.6957,-2.6428,-1.4614 C,-2.9087,2.0386,-0.6208 C,-2.5867,3.3182,-1.0879 C,-1.2842,3.8072,-0.9537 C,-0.3013,3.0112,-0.3515 C,-0.6207,1.7350,0.1110 H,-3.2803,-0.4459,0.1728 H,-0.6686,-0.7951,-0.8720 H,-2.9003,-1.8169,3.8934 H,-1.8430,-2.5404,2.6284 H,-3.5647,-2.1678,2.2640 H,-4.5355,0.2640,2.3282 H,-3.6973,0.7495,3.8398 H,-3.5208,1.7443,2.3694 H,-0.3979,-3.6995,0.7826 H,-1.1339,-5.9246,-0.1071 H,-2.8786,-6.0236,-1.8861 H,-3.8708,-3.9081,-2.7549 H,-3.1185,-1.7261,-1.8726 H,-3.9224,1.6600,-0.7365 H,-3.3533,3.9293,-1.5588 H,-1.0337,4.8009,-1.3182 H,0.7158,3.3837,-0.2488 H,0.1353,1.0992,0.5648 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_19 0 1 C,0.4939,-0.1198,0.0233 C,0.3600,1.4395,0.2512 S,-0.0731,-0.6648,1.7553 C,-0.4675,-2.4427,1.4830 C,1.3918,-0.8750,2.8314 C,1.8153,-0.6750,-0.4282 C,0.9661,2.2600,-0.9002 C,0.4643,2.1785,-2.2164 C,0.9887,2.9775,-3.2359 C,2.0268,3.8801,-2.9568 C,2.5233,3.9779,-1.6417 C,1.9865,3.1798,-0.6315 C,1.8468,-1.7089,-1.3760 C,3.0621,-2.1983,-1.8706 C,4.2620,-1.6612,-1.4222 C,4.2427,-0.6324,-0.4721 C,3.0315,-0.1477,0.0270 O,0.8732,1.7150,1.4749 H,-0.3115,-0.5247,-0.6067 H,-0.7425,1.6192,0.1921 H,-0.6559,-2.9064,2.4530 H,-1.3786,-2.4991,0.8927 H,0.3590,-2.9527,0.9763 H,2.1536,-1.4867,2.3582 H,1.0517,-1.3336,3.7742 H,1.7601,0.1352,3.0009 H,-0.3381,1.4827,-2.4491 H,0.5927,2.8999,-4.2477 H,2.4328,4.5077,-3.7495 H,3.3231,4.6745,-1.4089 H,2.3363,3.2530,0.3809 H,0.9139,-2.1184,-1.7431 H,3.0688,-2.9925,-2.6120 H,5.2076,-2.0356,-1.8124 H,5.1738,-0.2019,-0.1275 H,3.0045,0.6588,0.7549 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_2 0 1 O,0.3973,0.7815,0.2535 C,-0.1107,-0.2152,-0.2239 H,-1.1922,-0.2672,-0.4444 H,0.4852,-1.1159,-0.4589 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_20 0 1 C,-1.9766,0.4763,0.7098 C,-1.6415,-0.8678,-0.1131 S,-1.5793,0.4095,2.5736 C,-2.6795,-0.9257,3.1579 C,-2.4660,1.8639,3.2323 O,-2.2520,-0.7059,-1.2819 C,-1.4003,1.7496,0.1438 C,-0.1318,-1.1775,-0.2015 C,0.5808,-0.7720,-1.3376 C,1.9253,-1.1100,-1.5034 C,2.5807,-1.8789,-0.5336 C,1.8791,-2.3003,0.6004 C,0.5327,-1.9507,0.7603 C,-2.2290,2.5759,-0.6321 C,-1.7257,3.7332,-1.2310 C,-0.3852,4.0892,-1.0514 C,0.4470,3.2779,-0.2737 C,-0.0540,2.1130,0.3134 H,-3.0693,0.5250,0.7035 H,-2.0611,-1.6846,0.5389 H,-2.7064,-0.8726,4.2493 H,-2.2551,-1.8804,2.8444 H,-3.6806,-0.7954,2.7376 H,-3.5012,1.8543,2.8806 H,-2.4239,1.8193,4.3238 H,-1.9456,2.7533,2.8728 H,0.0412,-0.2124,-2.0949 H,2.4605,-0.7883,-2.3952 H,3.6231,-2.1601,-0.6688 H,2.3730,-2.9162,1.3496 H,-0.0134,-2.3209,1.6287 H,-3.2709,2.3010,-0.7739 H,-2.3809,4.3564,-1.8361 H,0.0075,4.9924,-1.5131 H,1.4913,3.5451,-0.1297 H,0.6102,1.4818,0.8970 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_21 0 1 C,-0.0660,0.3554,-0.0995 C,-0.0725,-1.1119,-0.6926 S,-0.0317,0.3193,1.8460 C,0.0052,2.0621,2.3801 C,-1.7249,-0.1545,2.3217 C,-1.1486,1.2645,-0.6238 C,1.1061,-1.9463,-0.1418 C,0.9139,-3.0133,0.7444 C,1.9862,-3.8222,1.1446 C,3.2726,-3.5665,0.6622 C,3.4773,-2.5022,-0.2274 C,2.4012,-1.7103,-0.6291 C,-0.8612,2.6134,-0.8931 C,-1.8452,3.4749,-1.3885 C,-3.1381,2.9988,-1.6209 C,-3.4382,1.6570,-1.3560 C,-2.4544,0.7989,-0.8621 O,-0.0418,-0.9546,-2.0171 H,0.9228,0.7878,-0.2875 H,-0.9976,-1.6077,-0.2840 H,-0.1003,2.0771,3.4685 H,0.9801,2.4683,2.0994 H,-0.7991,2.6247,1.9020 H,-2.4523,0.5098,1.8501 H,-1.7905,-0.0943,3.4112 H,-1.8814,-1.1858,1.9988 H,-0.0909,-3.2362,1.1040 H,1.8133,-4.6581,1.8201 H,4.1071,-4.1968,0.9630 H,4.4741,-2.3040,-0.6175 H,2.5446,-0.9172,-1.3584 H,0.1499,2.9856,-0.7386 H,-1.5972,4.5126,-1.6009 H,-3.9043,3.6635,-2.0134 H,-4.4385,1.2744,-1.5459 H,-2.6988,-0.2446,-0.6877 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_22 0 1 C,0.0068,-0.0059,-0.0012 C,0.0029,-0.0157,1.6911 S,1.7352,-0.0194,-0.7478 C,1.4695,0.2508,-2.5335 C,2.2822,-1.7547,-0.7477 O,-0.8694,-0.8795,2.1601 C,-0.9179,-0.9995,-0.6483 C,1.4259,-0.1552,2.2937 C,1.8106,-1.3795,2.8575 C,3.0368,-1.5202,3.5120 C,3.8957,-0.4213,3.6340 C,3.5172,0.8121,3.0932 C,2.2922,0.9396,2.4289 C,-1.8114,-0.5728,-1.6464 C,-2.6944,-1.4696,-2.2574 C,-2.6940,-2.8152,-1.8798 C,-1.8139,-3.2527,-0.8831 C,-0.9404,-2.3545,-0.2659 H,-0.2889,1.0050,-0.3054 H,-0.2558,1.0665,1.8545 H,2.4357,0.1354,-3.0323 H,1.1112,1.2762,-2.6560 H,0.7404,-0.4633,-2.9223 H,1.5409,-2.3854,-1.2420 H,3.2394,-1.7866,-1.2744 H,2.4182,-2.0542,0.2927 H,1.1031,-2.2024,2.8063 H,3.3137,-2.4790,3.9472 H,4.8418,-0.5205,4.1622 H,4.1682,1.6774,3.2031 H,1.9917,1.9101,2.0335 H,-1.8289,0.4768,-1.9346 H,-3.3816,-1.1154,-3.0226 H,-3.3789,-3.5168,-2.3512 H,-1.8183,-4.2954,-0.5724 H,-0.2985,-2.6907,0.5385 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_23 0 1 C,-0.0519,-0.0093,0.0074 C,-0.0597,-0.0091,1.6799 S,1.7576,0.0488,-0.5126 C,1.7666,0.0531,-2.3372 C,2.4029,-1.6205,-0.1763 C,-0.8327,-1.0975,-0.6717 C,-0.3426,1.4549,2.1128 C,0.6480,2.4462,2.1321 C,0.3600,3.7435,2.5724 C,-0.9319,4.0662,3.0021 C,-1.9266,3.0800,2.9936 C,-1.6274,1.7871,2.5572 C,-1.6071,-0.7869,-1.8037 C,-2.3611,-1.7700,-2.4522 C,-2.3499,-3.0847,-1.9764 C,-1.5858,-3.4061,-0.8489 C,-0.8379,-2.4230,-0.1967 O,-0.8891,-0.9000,2.1771 H,-0.3891,0.9650,-0.3620 H,1.0302,-0.1658,1.9452 H,2.8057,-0.0586,-2.6596 H,1.3800,1.0210,-2.6655 H,1.1489,-0.7616,-2.7209 H,1.7983,-2.3711,-0.6896 H,3.4366,-1.6385,-0.5320 H,2.3817,-1.7740,0.9046 H,1.6631,2.1971,1.8238 H,1.1453,4.4971,2.5930 H,-1.1576,5.0713,3.3522 H,-2.9317,3.3180,3.3382 H,-2.3702,0.9954,2.5790 H,-1.6326,0.2376,-2.1708 H,-2.9583,-1.5072,-3.3225 H,-2.9377,-3.8522,-2.4755 H,-1.5829,-4.4243,-0.4656 H,-0.2993,-2.6586,0.7119 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_24 0 1 C,0.7394,0.4991,1.2238 C,-0.7315,0.9393,1.3987 S,0.8873,-1.4733,0.3937 C,0.2504,-2.4675,1.7891 C,2.6726,-1.8279,0.5320 O,-0.5070,2.0117,2.1828 C,1.7133,1.3273,0.4504 C,-1.5565,1.2099,0.1272 C,-1.7521,2.5318,-0.2898 C,-2.5607,2.8283,-1.3901 C,-3.1998,1.7975,-2.0877 C,-3.0239,0.4725,-1.6726 C,-2.2121,0.1852,-0.5700 C,2.9062,1.7312,1.0774 C,3.8463,2.5077,0.3965 C,3.6165,2.8747,-0.9334 C,2.4452,2.4572,-1.5755 C,1.5019,1.6875,-0.8925 H,1.1253,0.2404,2.2102 H,-1.2514,0.0821,1.9026 H,0.4336,-3.5255,1.5825 H,-0.8245,-2.2895,1.8590 H,0.7400,-2.1678,2.7203 H,3.0443,-1.5271,1.5156 H,2.8276,-2.8990,0.3748 H,3.1816,-1.2620,-0.2505 H,-1.2684,3.3158,0.2831 H,-2.7014,3.8633,-1.6968 H,-3.8407,2.0242,-2.9372 H,-3.5317,-0.3345,-2.1971 H,-2.1132,-0.8478,-0.2368 H,3.0847,1.4522,2.1137 H,4.7551,2.8251,0.9030 H,4.3467,3.4786,-1.4675 H,2.2641,2.7329,-2.6117 H,0.5992,1.3685,-1.4019 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_25 0 1 C,0.3144,1.1285,0.2922 C,-1.0673,1.6372,-0.1746 S,0.5736,-0.8971,-0.2868 C,2.1946,-1.4020,0.3796 C,-0.5521,-1.7925,0.8334 C,0.6582,1.2561,1.7401 C,-1.3261,1.3945,-1.6739 C,-2.2461,0.4404,-2.1269 C,-2.5108,0.2876,-3.4942 C,-1.8541,1.0946,-4.4277 C,-0.9384,2.0587,-3.9845 C,-0.6870,2.2096,-2.6200 C,1.9832,1.5427,2.1156 C,2.3362,1.6772,3.4612 C,1.3672,1.5230,4.4566 C,0.0452,1.2324,4.0970 C,-0.3063,1.0965,2.7538 O,-0.9524,2.9353,0.1675 H,1.0947,1.5308,-0.3567 H,-1.8601,1.0628,0.3690 H,2.3040,-2.4807,0.2351 H,2.9640,-0.8785,-0.1942 H,2.2705,-1.1436,1.4384 H,-0.3692,-1.4990,1.8700 H,-0.3866,-2.8651,0.7013 H,-1.5755,-1.5425,0.5453 H,-2.7840,-0.1725,-1.4035 H,-3.2387,-0.4500,-3.8270 H,-2.0627,0.9857,-5.4899 H,-0.4331,2.7005,-4.7041 H,-0.0154,2.9861,-2.2632 H,2.7364,1.6900,1.3440 H,3.3638,1.9121,3.7291 H,1.6361,1.6367,5.5044 H,-0.7167,1.1220,4.8653 H,-1.3415,0.8976,2.4925 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_26 0 1 C,0.7128,3.6469,3.7922 C,-0.5529,3.3507,3.2698 C,-0.7654,2.1462,2.5932 C,-1.6417,-0.7990,-1.6553 C,-2.3774,-1.7834,-2.3090 C,-2.4425,-3.0759,-1.7728 C,-1.7658,-3.3863,-0.5811 C,-1.0320,-2.4101,0.0778 H,-0.4041,0.9663,-0.1956 H,-0.8538,-0.5468,2.2602 H,3.0416,0.5189,-3.1174 H,2.0876,1.9162,-2.5582 H,1.2558,0.4431,-3.1275 H,1.5192,-1.8875,-1.9183 H,3.2736,-1.8353,-1.5586 H,2.0833,-2.0595,-0.2308 H,2.3351,0.8075,2.8040 H,2.7444,2.9556,4.0331 H,0.8776,4.5785,4.3294 H,-1.3737,4.0529,3.4011 H,-1.7584,1.9106,2.2092 H,-1.5956,0.2091,-2.0609 H,-2.8974,-1.5499,-3.2345 H,-3.0111,-3.8470,-2.2877 H,-1.8081,-4.3962,-0.1804 H,-0.4631,-2.6356,0.9735 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_27 0 1 C,3.7151,-1.7911,-0.4392 C,4.4989,-1.1790,0.5466 C,4.0181,-0.0449,1.2108 C,2.7605,0.4743,0.8907 C,1.9683,-0.1405,-0.0910 C,2.4562,-1.2756,-0.7564 C,0.6185,0.4165,-0.4000 C,-0.6185,-0.4165,-0.4000 C,-1.9683,0.1405,-0.0910 C,-2.4562,1.2756,-0.7564 C,-3.7151,1.7911,-0.4392 C,-4.4989,1.1790,0.5466 C,-4.0181,0.0449,1.2108 C,-2.7605,-0.4743,0.8907 O,0.0000,0.0000,-1.6313 H,4.0868,-2.6682,-0.9650 H,5.4799,-1.5800,0.7920 H,4.6246,0.4388,1.9739 H,2.3918,1.3618,1.4029 H,1.8524,-1.7398,-1.5325 H,0.4849,1.4766,-0.1767 H,-0.4849,-1.4766,-0.1767 H,-1.8524,1.7398,-1.5325 H,-4.0868,2.6682,-0.9650 H,-5.4799,1.5800,0.7920 H,-4.6246,-0.4388,1.9739 H,-2.3918,-1.3618,1.4029 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_28 0 1 C,-2.7026,-0.7179,-2.0203 C,-3.3874,-0.5465,-0.8113 C,-2.7671,-0.8990,0.3904 C,-1.4675,-1.4152,0.3883 C,-0.7740,-1.5795,-0.8171 C,-1.4060,-1.2351,-2.0225 C,0.6012,-2.1578,-0.8809 C,1.8541,-1.4833,-0.4276 C,1.9467,-0.1154,0.1636 C,1.4344,0.1992,1.4289 C,1.5750,1.4908,1.9461 C,2.2307,2.4795,1.2063 C,2.7516,2.1690,-0.0557 C,2.6139,0.8789,-0.5708 O,1.2510,-2.5364,0.3460 H,-3.1809,-0.4555,-2.9609 H,-4.3996,-0.1483,-0.8086 H,-3.2967,-0.7799,1.3330 H,-0.9986,-1.7097,1.3214 H,-0.8803,-1.3807,-2.9646 H,0.7415,-2.8845,-1.6847 H,2.7572,-1.7993,-0.9555 H,0.9469,-0.5711,2.0175 H,1.1762,1.7216,2.9316 H,2.3429,3.4828,1.6114 H,3.2705,2.9293,-0.6351 H,3.0308,0.6362,-1.5470 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_29 0 1 C,0.0000,1.4234,0.5726 S,0.0000,0.0000,-0.5786 C,0.0000,-1.4234,0.5726 H,0.0000,2.3296,-0.0417 H,0.8961,1.4225,1.2003 H,-0.8961,1.4225,1.2003 H,0.0000,-2.3296,-0.0417 H,-0.8961,-1.4225,1.2003 H,0.8961,-1.4225,1.2003 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_3 0 1 O,-0.0217,0.5338,0.1192 C,0.1287,0.0319,1.3853 C,1.6152,-0.1418,1.7341 S,2.5115,1.3237,1.0494 C,3.9855,1.3323,2.1200 C,1.5988,2.7808,1.6483 H,-0.3312,-0.9714,1.5308 H,-0.3308,0.6775,2.1635 H,2.0619,-0.9842,1.1953 H,1.8256,-0.2277,2.8048 H,4.5813,2.2143,1.8712 H,4.5532,0.4265,1.8859 H,3.6936,1.3418,3.1737 H,2.2038,3.6554,1.3928 H,1.4238,2.7278,2.7249 H,0.6620,2.8002,1.0897 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_4 0 1 O,-0.0032,1.0395,0.4071 C,-0.0346,-0.0214,1.2643 C,1.3583,-0.2925,1.9196 S,1.3201,0.0241,3.7243 C,2.9472,-0.5940,4.2510 C,0.1834,-1.2796,4.2950 H,-0.3212,-0.9735,0.7695 H,-0.7896,0.1128,2.0718 H,2.0860,0.4200,1.5200 H,1.7287,-1.3126,1.7737 H,2.9696,-0.6066,5.3432 H,3.6902,0.1133,3.8714 H,3.1182,-1.5918,3.8386 H,0.2336,-1.3183,5.3857 H,0.4535,-2.2397,3.8478 H,-0.8207,-0.9799,3.9846 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_5 0 1 O,-2.5934,1.8650,1.0420 C,-2.0760,0.7162,0.5124 C,-0.5964,0.5954,0.9312 S,0.1348,-1.0104,0.4094 C,1.9136,-0.6937,0.6218 C,-0.0895,-0.9388,-1.3982 H,-2.1274,0.6998,-0.5955 H,-2.6030,-0.2036,0.8533 H,-0.5088,0.6122,2.0226 H,0.0102,1.4010,0.5028 H,2.4581,-1.5826,0.2925 H,2.0774,-0.5334,1.6920 H,2.2092,0.1899,0.0499 H,0.4940,-1.7478,-1.8430 H,0.2254,0.0359,-1.7816 H,-1.1516,-1.1037,-1.5947 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_6 0 1 S,0.1735,-1.1803,0.3726 C,1.9206,-0.6880,0.5693 C,-0.0688,-1.0048,-1.4291 H,-2.4247,0.7725,-0.6107 H,-2.9782,0.0576,0.9459 H,-0.7980,0.6855,2.0581 H,-0.2182,1.4487,0.4743 H,2.5714,-1.4074,0.0641 H,2.1384,-0.6955,1.6417 H,2.0877,0.3176,0.1713 H,0.5545,-1.7256,-1.9654 H,0.1632,0.0142,-1.7548 H,-1.1221,-1.2194,-1.6319 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_7 0 1 C,0.0000,0.7350,0.4336 C,0.0000,-0.7350,0.4336 O,0.0000,0.0000,-0.8108 H,0.9243,1.2755,0.6357 H,-0.9243,1.2755,0.6357 H,-0.9243,-1.2755,0.6357 H,0.9243,-1.2755,0.6357 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_8 0 1 S,0.0000,0.0000,-0.5766 C,0.0000,1.4250,0.5708 C,0.0000,-1.4250,0.5708 H,0.0000,2.3292,-0.0472 H,0.8966,1.4278,1.1983 H,-0.8966,1.4278,1.1983 H,0.0000,-2.3292,-0.0472 H,-0.8966,-1.4278,1.1983 H,0.8966,-1.4278,1.1983 --Link1-- # Opt=(Tight,GDIIS) B3LYP/6-31G(d) SCRF mol_9 0 1 O,-0.2554,0.2859,0.4718 C,0.0500,-0.3096,1.7012 C,1.5008,-0.3531,1.4855 S,2.5047,1.4403,-0.1338 C,3.8943,2.2473,0.7327 C,1.4287,2.8730,-0.4767 H,-0.3746,-1.3251,1.8437 H,-0.2435,0.2959,2.5753 H,1.8839,-1.0789,0.7762 H,2.2126,0.1188,2.1539 H,4.4104,2.9367,0.0565 H,4.5910,1.4609,1.0385 H,3.5404,2.7873,1.6165 H,1.9290,3.5345,-1.1924 H,1.1888,3.4198,0.4393 H,0.5102,2.4816,-0.9162