76 Final Energy = -2894.6140461900 Ru 0.8944930 -0.0093740 -0.0129610 S 0.5544210 2.4866350 0.3206180 S -1.4486120 -0.0440470 0.2137120 P 2.2410090 0.0702720 1.7672980 P 2.5719330 0.4855110 -1.4757820 P 1.0483080 -2.2927720 -0.3536750 C -1.1549070 2.9496360 0.0777200 C -1.9894470 3.2226830 1.1970470 C -3.3191620 3.6321150 0.9821290 C -3.8411770 3.7531490 -0.3112960 C -3.0234900 3.4617290 -1.4109840 C -1.6865070 3.0622420 -1.2388460 C -1.4969440 3.0329270 2.6156470 C -0.8538980 2.7275350 -2.4563490 C -2.4586830 -1.5070380 0.0669270 C -2.8112090 -2.2646600 1.2207750 C -3.6633660 -3.3753140 1.0780250 C -4.2018700 -3.7223800 -0.1684510 C -3.9091170 -2.9301760 -1.2870050 C -3.0580260 -1.8138370 -1.1903910 C -2.3155090 -1.8712870 2.5966730 C -2.8028670 -0.9563280 -2.4135700 C 1.2264370 0.0872890 3.3200490 C 3.3441730 1.5437030 2.0429990 C 3.4572440 -1.2908210 2.1451570 C 2.9759920 2.2561020 -1.8665700 C 4.3308380 -0.1228320 -1.2598500 C 2.1803590 -0.1446670 -3.1855670 C 0.4653830 -3.4093200 1.0158830 C 2.6836280 -3.1147830 -0.7460050 C 0.0961020 -3.0210540 -1.7771040 H -3.9512490 3.8413300 1.8498540 H -4.8772910 4.0651640 -0.4612660 H -3.4219570 3.5447990 -2.4259430 H -1.2465320 1.9734160 2.7837100 H -2.2729490 3.3281050 3.3387560 H -0.5839830 3.6158230 2.8133200 H 0.0221550 3.3928470 -2.5334710 H -1.4508820 2.8230710 -3.3776850 H -0.4688610 1.6962580 -2.3839690 H -3.9166840 -3.9602280 1.9663680 H -4.8617250 -4.5875280 -0.2625320 H -4.3527020 -3.1686740 -2.2573700 H -1.2162640 -1.8356120 2.6349300 H -2.6736800 -2.5804670 3.3595950 H -2.6655730 -0.8584570 2.8591510 H -3.1172490 0.0853350 -2.2349830 H -3.3495910 -1.3506620 -3.2848480 H -1.7289570 -0.9130380 -2.6583990 H 0.5959280 0.9860200 3.2965150 H 1.8703570 0.0983100 4.2159770 H 0.5737970 -0.7963920 3.3401100 H 4.1241240 1.5791500 1.2687620 H 3.8259660 1.4819620 3.0328800 H 2.7412320 2.4596000 1.9780500 H 2.9493950 -2.2649700 2.1744730 H 3.9333270 -1.1084220 3.1227440 H 4.2368640 -1.3189910 1.3707940 H 2.0784800 2.7667720 -2.2341930 H 3.7768310 2.2890840 -2.6244450 H 3.3024780 2.7731730 -0.9539260 H 4.7838500 0.4083250 -0.4096980 H 4.9238950 0.1003180 -2.1623330 H 4.3762050 -1.1987730 -1.0598890 H 2.1761680 -1.2438140 -3.1943590 H 2.9139960 0.2202720 -3.9240140 H 1.1766760 0.2112550 -3.4615710 H 0.8909240 -3.0925670 1.9784660 H 0.7525630 -4.4551480 0.8169700 H -0.6281620 -3.3462470 1.0741730 H 3.0558390 -2.7547320 -1.7159410 H 2.5319460 -4.2040030 -0.8178520 H 3.4387630 -2.9129110 0.0231120 H -0.9758740 -2.8500020 -1.6337390 H 0.2809070 -4.1067970 -1.8349120 H 0.4142690 -2.5537300 -2.7202440 76 Final Energy = -2894.6059351700 Ru 0.1736770 0.5289620 -0.0400200 S 1.8480390 -0.6135690 1.4148550 S -1.1140140 -1.4662410 0.7959210 P 1.9613440 1.9784320 -0.4905080 P -0.7749650 1.7205110 1.5823170 P -1.2619720 1.3923060 -1.6267950 C 2.9090710 -1.6234490 0.4018040 C 2.6360920 -1.9591480 -0.9562400 C 3.5649050 -2.7182610 -1.6926310 C 4.7534900 -3.1799870 -1.1145850 C 5.0123570 -2.8703460 0.2269650 C 4.1189990 -2.1040710 0.9949570 C 1.3554180 -1.5566210 -1.6406120 C 4.4653150 -1.7935750 2.4357050 C -2.8162600 -1.7337240 0.3189400 C -3.1502110 -2.2253730 -0.9779540 C -4.4972130 -2.4376670 -1.3195060 C -5.5246430 -2.2012440 -0.3965770 C -5.1938900 -1.8050390 0.9055160 C -3.8552780 -1.5980590 1.2921590 C -2.0763290 -2.5364090 -1.9982770 C -3.5570140 -1.3418520 2.7585470 C 3.3065310 1.1989250 -1.5138230 C 2.9655740 2.6429680 0.9371290 C 1.8024380 3.5792220 -1.4463390 C -0.4073420 1.1170780 3.2910810 C -0.3796390 3.5326410 1.7411080 C -2.6301160 1.8256570 1.5594180 C -0.6183290 1.0755330 -3.3477320 C -1.5945900 3.2333330 -1.7354240 C -3.0319020 0.8367330 -1.8204470 H 3.3363920 -2.9519950 -2.7369420 H 5.4635820 -3.7689940 -1.6984140 H 5.9348020 -3.2187190 0.6995940 H 1.1658140 -0.4467760 -1.5632320 H 0.4894850 -2.0740970 -1.2155870 H 1.4005810 -1.7423450 -2.7250410 H 4.5339640 -0.7044210 2.6043330 H 5.4261350 -2.2556330 2.7125620 H 3.6852270 -2.1628480 3.1228420 H -4.7365940 -2.7988700 -2.3236280 H -6.5684240 -2.3567350 -0.6785430 H -5.9819840 -1.6775500 1.6527090 H -1.4472140 -1.6577340 -2.2084650 H -2.5219640 -2.8879280 -2.9429100 H -1.3910870 -3.3121360 -1.6172740 H -2.9243090 -0.4596060 2.9237870 H -3.0010330 -2.1950660 3.1823990 H -4.4930250 -1.2182620 3.3268240 H 3.7400700 0.3509500 -0.9696750 H 4.0921430 1.9410350 -1.7306000 H 2.8900210 0.8244200 -2.4609620 H 2.5209000 3.5810390 1.2986690 H 3.9914820 2.8573890 0.5965440 H 2.9968130 1.9001590 1.7446040 H 1.3690540 3.3967780 -2.4402790 H 2.8014690 4.0267970 -1.5752630 H 1.1684910 4.2937870 -0.9014120 H -0.7219810 0.0670730 3.3594180 H -0.9303360 1.7311360 4.0432340 H 0.6784000 1.1629960 3.4607440 H 0.6325220 3.6590300 2.1454890 H -1.0957550 4.0136490 2.4280490 H -0.4415330 4.0186330 0.7575530 H -2.9457700 2.5731810 0.8181620 H -3.0046670 2.1345500 2.5489380 H -3.0634070 0.8578560 1.2870450 H 0.3710370 1.5436450 -3.4606450 H -1.3022220 1.4746670 -4.1149610 H -0.5067230 -0.0090220 -3.4923270 H -2.1400730 3.5663990 -0.8411790 H -2.2199550 3.4417420 -2.6187630 H -0.6710920 3.8131970 -1.8118530 H -3.0729400 -0.1395420 -2.3124380 H -3.5838620 1.5668210 -2.4346630 H -3.5193440 0.7316560 -0.8442670 76 Final Energy = -2894.6033636100 Ru 0.1607780 0.4831570 -0.0283820 S 1.7926450 -0.6218030 1.4907340 S -1.2038350 -1.3852740 1.0000780 P 1.9733380 1.8630450 -0.5838550 P -0.7207080 1.8290460 1.5026800 P -1.2471520 1.2681670 -1.6871350 C 2.9043110 -1.5720430 0.4714640 C 2.6226370 -1.9752890 -0.8678500 C 3.5569970 -2.7554050 -1.5762430 C 4.7707670 -3.1470470 -1.0007500 C 5.0490880 -2.7536430 0.3155590 C 4.1449040 -1.9801130 1.0613420 C 1.3707850 -1.5577180 -1.6035950 C 4.4998190 -1.6022980 2.4843870 C -2.8700720 -1.6793870 0.4264090 C -3.1059720 -2.2904600 -0.8419630 C -4.4237150 -2.5265890 -1.2695520 C -5.5188610 -2.1880980 -0.4633160 C -5.2886450 -1.6636030 0.8145800 C -3.9824740 -1.4347640 1.2905800 C -1.9582340 -2.6881680 -1.7444990 C -3.8070890 -1.0446800 2.7470020 C 3.2583990 1.1840930 -1.7537130 C 3.1045220 2.3640020 0.8121610 C 1.7552870 3.5235720 -1.4168900 C -0.3330370 1.3438040 3.2438040 C -0.3040230 3.6433850 1.5077980 C -2.5756440 1.9629590 1.4952200 C -0.5397700 0.8941470 -3.3724740 C -1.6218660 3.0957560 -1.8740270 C -2.9993380 0.6772640 -1.9263700 H 3.3153140 -3.0546090 -2.6008210 H 5.4843350 -3.7511670 -1.5646760 H 5.9898290 -3.0513760 0.7867020 H 1.5059040 -0.6144700 -2.1525850 H 0.5028430 -1.4790760 -0.9140240 H 1.0629910 -2.3121280 -2.3432610 H 4.4917150 -0.5072480 2.6240190 H 5.4970920 -1.9868000 2.7506750 H 3.7643020 -2.0071190 3.2002130 H -4.5865940 -2.9846380 -2.2491830 H -6.5387690 -2.3608750 -0.8142370 H -6.1331160 -1.4499460 1.4757290 H -1.3728540 -1.8118350 -2.0649590 H -2.3288260 -3.2082880 -2.6428310 H -1.2492700 -3.3428680 -1.2123160 H -3.0406430 -0.2739610 2.8960050 H -3.4711710 -1.9215030 3.3276770 H -4.7612620 -0.6965390 3.1746480 H 3.6453440 0.2294610 -1.3760940 H 4.0871370 1.9053620 -1.8425170 H 2.8218630 1.0234530 -2.7513880 H 2.5297830 2.6265990 1.7094950 H 3.7328330 3.2168880 0.5056280 H 3.7355830 1.5041230 1.0682630 H 1.2576840 3.3944590 -2.3886040 H 2.7421980 3.9826710 -1.5881770 H 1.1556850 4.2008910 -0.7939690 H -0.6857410 0.3135740 3.3911340 H -0.8187530 2.0279390 3.9592860 H 0.7568290 1.3569510 3.3895310 H 0.7749550 3.8009700 1.6304340 H -0.8354800 4.1404150 2.3362860 H -0.6249760 4.0933810 0.5579490 H -2.8807980 2.7521450 0.7934890 H -2.9472620 2.2251660 2.4988240 H -3.0172780 1.0121330 1.1789820 H 0.4438580 1.3759200 -3.4753800 H -1.2070360 1.2481430 -4.1756110 H -0.4031490 -0.1930360 -3.4686220 H -2.4070610 3.3725530 -1.1558760 H -2.0069910 3.2907320 -2.8883710 H -0.7464950 3.7253940 -1.6953690 H -3.0086670 -0.3214560 -2.3743220 H -3.5364140 1.3722040 -2.5927720 H -3.5194680 0.6098250 -0.9629170 76 Final Energy = -2894.6033869400 Ru 0.1767050 0.5182190 -0.0354410 S 1.8350780 -0.5696410 1.4609820 S -1.1597410 -1.3842890 0.9951450 P 1.9712060 1.9318480 -0.5406460 P -0.7344020 1.8326960 1.5107590 P -1.2454160 1.2994970 -1.6807370 C 2.8733630 -1.5956320 0.4398780 C 2.5760210 -1.9581410 -0.9066370 C 3.4558460 -2.7974860 -1.6181940 C 4.6312380 -3.2863210 -1.0384880 C 4.9253920 -2.9314790 0.2855570 C 4.0749910 -2.1024010 1.0339390 C 1.3658560 -1.4446280 -1.6500150 C 4.4452930 -1.7675760 2.4636260 C -2.8186730 -1.7125460 0.4191860 C -3.0451190 -2.3089240 -0.8580200 C -4.3583470 -2.5670250 -1.2867660 C -5.4586880 -2.2669160 -0.4725370 C -5.2363170 -1.7593120 0.8136230 C -3.9344330 -1.5079830 1.2898870 C -1.8913880 -2.6680870 -1.7682310 C -3.7633830 -1.1355820 2.7513340 C 3.3140910 1.2521630 -1.6419100 C 3.0352380 2.4800340 0.8921600 C 1.7472080 3.5760100 -1.4041600 C -0.3155520 1.3557890 3.2468690 C -0.3739860 3.6596260 1.5119810 C -2.5922800 1.9159900 1.5177360 C -0.5479290 0.9487150 -3.3749760 C -1.6425250 3.1232380 -1.8553710 C -2.9918400 0.6860300 -1.9079670 H 3.2014240 -3.0652820 -2.6484110 H 5.3024250 -3.9353540 -1.6044490 H 5.8362130 -3.3052710 0.7612730 H 1.5700600 -0.5176900 -2.2006360 H 0.4916390 -1.3152150 -0.9685450 H 1.0019010 -2.1776010 -2.3852910 H 4.5319070 -0.6768290 2.6120270 H 5.4027390 -2.2386320 2.7369140 H 3.6693920 -2.1123840 3.1682130 H -4.5133170 -3.0133820 -2.2731050 H -6.4754280 -2.4569350 -0.8237490 H -6.0833620 -1.5761720 1.4806770 H -1.3460850 -1.7709970 -2.1013220 H -2.2489960 -3.2087440 -2.6596540 H -1.1515480 -3.2882030 -1.2368570 H -3.0264160 -0.3376460 2.9076220 H -3.3889140 -2.0075210 3.3154860 H -4.7272770 -0.8318970 3.1908990 H 3.6731640 0.2939930 -1.2439520 H 4.1500200 1.9693880 -1.6838680 H 2.9321750 1.0944860 -2.6626860 H 2.4248850 2.6962290 1.7780760 H 3.6199640 3.3722350 0.6122990 H 3.7095620 1.6558340 1.1552170 H 1.2738000 3.4260500 -2.3850340 H 2.7296790 4.0508040 -1.5583250 H 1.1208250 4.2499680 -0.8034250 H -0.6365070 0.3153240 3.3953360 H -0.8131880 2.0234520 3.9696820 H 0.7750980 1.4007340 3.3819200 H 0.6989790 3.8544260 1.6295810 H -0.9194850 4.1420170 2.3399450 H -0.7120270 4.0936970 0.5612080 H -2.9228290 2.7003560 0.8217470 H -2.9631740 2.1642660 2.5251550 H -3.0114940 0.9559530 1.1998700 H 0.4288330 1.4438610 -3.4824330 H -1.2264830 1.3022370 -4.1687780 H -0.3994980 -0.1356980 -3.4827480 H -2.3787680 3.4041970 -1.0886810 H -2.0960830 3.3057650 -2.8434110 H -0.7601860 3.7598310 -1.7439630 H -2.9910730 -0.3130350 -2.3551430 H -3.5424050 1.3733600 -2.5711600 H -3.5058370 0.6113370 -0.9418280 76 Final Energy = -2894.5710358800 Ru -0.3333400 -0.6071810 -0.0574220 S -1.9093050 0.5048510 1.4848600 S 1.0584850 1.4339190 0.8827030 P -2.1938680 -1.8586610 -0.5929570 P 0.5292910 -1.9982470 1.5924740 P 1.0527230 -1.4678360 -1.6859640 C -2.5372200 1.8185180 0.4573330 C -2.0660530 1.9881490 -0.8695890 C -2.5663290 3.0527230 -1.6466280 C -3.5302360 3.9335360 -1.1402320 C -4.0002030 3.7491120 0.1694310 C -3.5227620 2.7072770 0.9808560 C -1.0441070 1.0507080 -1.4768060 C -4.0452480 2.5497270 2.3923940 C 2.7607540 1.6604630 0.3482220 C 3.1062870 2.2393310 -0.9048870 C 4.4650010 2.3858450 -1.2419050 C 5.4802930 1.9982930 -0.3600810 C 5.1344300 1.5108460 0.9062950 C 3.7892860 1.3612920 1.2924330 C 2.0653870 2.6946040 -1.9050500 C 3.4907160 0.9968460 2.7364820 C -3.5767300 -0.9421520 -1.4326350 C -3.1188050 -2.6562470 0.8115970 C -2.1089510 -3.3536380 -1.7087340 C 0.2545090 -1.3764480 3.3183160 C 0.1109280 -3.8077430 1.8190490 C 2.3884330 -2.1564880 1.5420270 C 0.5246410 -1.0852960 -3.4328410 C 1.3064050 -3.3180510 -1.8317680 C 2.8398020 -0.9502570 -1.7947720 H -2.1861740 3.1794180 -2.6655180 H -3.9088400 4.7541430 -1.7537770 H -4.7502640 4.4296430 0.5821050 H -1.5035290 0.3937280 -2.2256630 H 0.1812960 1.1130440 -0.4273620 H -0.3272810 1.6391000 -2.0657470 H -4.5085030 1.5581420 2.5396650 H -4.7938560 3.3247300 2.6214690 H -3.2264780 2.6208110 3.1292470 H 4.7198520 2.8198250 -2.2123100 H 6.5294500 2.1076170 -0.6425540 H 5.9167870 1.2617550 1.6277470 H 1.6787120 1.8482910 -2.4986020 H 2.5023980 3.4172010 -2.6118630 H 1.2013620 3.1585050 -1.4061590 H 2.7400830 0.2024050 2.8379000 H 3.0849940 1.8737490 3.2701650 H 4.4113500 0.6807950 3.2516020 H -3.7981410 -0.0201350 -0.8806450 H -4.4705480 -1.5847760 -1.4708800 H -3.2903240 -0.6732710 -2.4604240 H -2.5500590 -3.5194210 1.1811160 H -4.0998380 -3.0098560 0.4545500 H -3.2587830 -1.9266850 1.6189480 H -1.6592760 -3.0975870 -2.6782840 H -3.1254750 -3.7438050 -1.8813990 H -1.5084110 -4.1405540 -1.2300670 H 0.5612840 -0.3221770 3.3603450 H 0.8177820 -1.9687120 4.0584830 H -0.8207120 -1.4200570 3.5476220 H -0.8686830 -3.9074120 2.3064230 H 0.8655790 -4.2976150 2.4566690 H 0.0797710 -4.3180540 0.8449530 H 2.6749230 -2.8912060 0.7752950 H 2.7802020 -2.4963680 2.5151350 H 2.8424770 -1.1934480 1.2817210 H -0.5170080 -1.4035760 -3.5883060 H 1.1744950 -1.5851860 -4.1698700 H 0.5717690 0.0020510 -3.5897340 H 0.3773530 -3.8147230 -2.1311350 H 1.6236050 -3.7322380 -0.8648970 H 2.0822660 -3.5380130 -2.5832460 H 2.9109560 0.1023970 -2.0843210 H 3.3656640 -1.5635270 -2.5450290 H 3.3342680 -1.0578050 -0.8221380 76 Final Energy = -2894.5959175400 Ru 0.7803780 -0.4245780 0.0539810 S 1.2616410 1.4348400 -1.4539240 S -1.7260100 0.0801540 -1.3754300 P 2.8346530 -0.2406730 0.8814840 P 1.3685600 -2.0155740 -1.5777440 P 0.0058230 -1.8903320 1.6286860 C 0.7158150 2.8054560 -0.4532110 C 0.2146530 2.5514360 0.8499940 C -0.1416090 3.6472490 1.6664560 C -0.0455570 4.9646320 1.2024600 C 0.4211570 5.1992050 -0.1023520 C 0.8104400 4.1433670 -0.9418290 C 0.0429220 1.1353900 1.3617260 C 1.3329760 4.4312830 -2.3326580 C -3.3566440 -0.0374660 -0.6043950 C -3.9241300 1.0361520 0.1344110 C -5.1584270 0.8147380 0.7777390 C -5.8314920 -0.4087930 0.6800970 C -5.2878600 -1.4291810 -0.1099870 C -4.0588930 -1.2604410 -0.7701870 C -3.3014800 2.4159570 0.2008950 C -3.5343040 -2.3672800 -1.6608290 C 3.1250230 1.1828830 2.0368250 C 4.2108850 0.0545630 -0.3396600 C 3.5900070 -1.6406550 1.8557410 C 2.0174860 -1.3672920 -3.1999120 C 2.6722830 -3.3126470 -1.2227720 C 0.0160710 -3.1318270 -2.2219580 C 0.1945160 -1.3870150 3.4181300 C 0.5967790 -3.6619460 1.7183450 C -1.8322700 -2.1785620 1.6292180 H -0.5133610 3.4438550 2.6760120 H -0.3319950 5.8013680 1.8440040 H 0.4980200 6.2230070 -0.4793540 H 0.4502700 1.0850610 2.3828280 H -1.4772340 1.3689170 -1.0875890 H -1.0398470 0.9285730 1.4815890 H 2.3631550 4.0540190 -2.4563960 H 1.3272870 5.5136940 -2.5373220 H 0.7254960 3.9230980 -3.1014270 H -5.5970060 1.6349220 1.3510110 H -6.7840670 -0.5555900 1.1928120 H -5.8223390 -2.3742870 -0.2327670 H -2.3131820 2.4258340 0.6817290 H -3.9529870 3.1012180 0.7631790 H -3.1657680 2.8389530 -0.8105320 H -2.5609440 -2.7532170 -1.3209050 H -3.3849290 -2.0063520 -2.6932880 H -4.2418200 -3.2095140 -1.6899730 H 2.7460850 2.0969870 1.5586120 H 4.1989200 1.2882580 2.2614910 H 2.5690900 1.0290610 2.9728950 H 4.2285150 -0.7418870 -1.0965420 H 5.1839540 0.0833000 0.1788310 H 4.0223170 1.0089450 -0.8490580 H 2.9820230 -1.8685900 2.7414200 H 4.6072080 -1.3683570 2.1830700 H 3.6448380 -2.5394810 1.2275510 H 1.2679880 -0.6893800 -3.6345090 H 2.2360260 -2.1850770 -3.9071040 H 2.9306690 -0.7811360 -3.0207520 H 3.6428660 -2.8256020 -1.0480620 H 2.7775300 -4.0127880 -2.0686980 H 2.4016720 -3.8749450 -0.3180100 H -0.4169310 -3.7158960 -1.3949580 H 0.3964200 -3.8256060 -2.9907420 H -0.7758400 -2.5086770 -2.6600390 H 1.2305560 -1.0955220 3.6392400 H -0.1088380 -2.2026370 4.0948280 H -0.4477000 -0.5132170 3.5991690 H 1.6833020 -3.6911760 1.8844090 H 0.3772250 -4.1632750 0.7636330 H 0.0930290 -4.2095730 2.5325220 H -2.3509430 -1.2102400 1.6228940 H -2.1442990 -2.7575200 2.5147420 H -2.1267760 -2.7245360 0.7239490 76 Final Energy = -2894.6022918700 Ru -0.3945080 -0.7395810 -0.0334570 S -2.1913870 0.6501950 0.9747450 S 0.8853650 1.3270110 0.4323390 P -2.2243900 -2.1455000 -0.4030860 P 0.3793430 -1.6934350 1.7955310 P 1.0570270 -1.8827640 -1.4082020 C -2.3009680 2.2250250 0.1297930 C -2.0563700 2.4044300 -1.2628910 C -2.2883130 3.6637120 -1.8495840 C -2.7364010 4.7535810 -1.0954900 C -2.9550250 4.5813370 0.2771210 C -2.7446290 3.3418800 0.9043370 C -1.4796450 1.3353240 -2.1650490 C -2.9869200 3.2248870 2.3952370 C 2.6420260 1.4825990 0.1404090 C 3.1481070 1.8004420 -1.1567980 C 4.5345440 1.9405270 -1.3502100 C 5.4331550 1.8019570 -0.2847090 C 4.9322370 1.5804900 1.0042830 C 3.5506370 1.4496160 1.2431860 C 2.2208280 1.9908990 -2.3384160 C 3.0683370 1.3815750 2.6802880 C -3.4588680 -1.4528800 -1.6185080 C -3.3413180 -2.5379840 1.0453290 C -2.1224700 -3.8768950 -1.1034400 C -0.0257370 -0.7732830 3.3491820 C -0.1612370 -3.4177870 2.2424620 C 2.2227450 -1.9269890 1.8753410 C 0.5254730 -1.6799700 -3.1854810 C 1.2460950 -3.7446020 -1.3121810 C 2.8727430 -1.5001440 -1.5276320 H -2.0976030 3.7829870 -2.9206210 H -2.9056530 5.7232610 -1.5685660 H -3.2918760 5.4238500 0.8871140 H -0.3890750 1.4349360 -2.2200480 H -1.8922900 1.4053040 -3.1849530 H -1.6990430 0.3186520 -1.8002780 H -3.8034640 2.5174940 2.6204800 H -3.2493670 4.2061120 2.8220630 H -2.0894510 2.8393560 2.9071840 H 4.9060210 2.1671430 -2.3533050 H 6.5081470 1.9010200 -0.4508070 H 5.6183290 1.5335830 1.8544120 H 1.6903150 1.0569850 -2.5857390 H 2.7842040 2.3131900 -3.2288590 H 1.4439550 2.7384870 -2.1112130 H 2.4207030 2.2464150 2.9012540 H 3.9238540 1.3948920 3.3745390 H 2.4637770 0.4901450 2.8905600 H -3.7803210 -0.4621310 -1.2695360 H -4.3290520 -2.1245960 -1.7035550 H -2.9874400 -1.3470230 -2.6076610 H -2.9821400 -3.4506720 1.5430030 H -4.3672270 -2.7198160 0.6870660 H -3.3577940 -1.7049510 1.7593540 H -1.7053800 -3.8599070 -2.1213740 H -3.1349890 -4.3104300 -1.1494450 H -1.4951690 -4.5165820 -0.4667720 H 0.3049440 0.2659490 3.2290230 H 0.4559330 -1.2440990 4.2229270 H -1.1173810 -0.7663660 3.4778340 H -1.1882720 -3.3943760 2.6288290 H 0.5001150 -3.8360460 3.0196100 H -0.1267400 -4.0595870 1.3509620 H 2.4894210 -2.8189040 1.2884290 H 2.5515090 -2.0800040 2.9167030 H 2.7327670 -1.0559790 1.4472830 H -0.4852780 -2.0976700 -3.3080160 H 1.2175320 -2.1843830 -3.8804750 H 0.4836350 -0.6080160 -3.4290630 H 1.4540660 -4.0401590 -0.2733970 H 2.0892530 -4.0667690 -1.9442900 H 0.3411880 -4.2616840 -1.6462340 H 3.0579200 -0.4264930 -1.6042450 H 3.3000440 -2.0170860 -2.4028680 H 3.3782270 -1.8607600 -0.6216590 57 Final Energy = -2185.7176984100 Ru 0.4460710 0.0321470 -0.3293350 S -1.3831890 1.5112960 -0.6070110 P 0.2043380 -0.6520420 1.7421510 P 1.8454920 1.8931910 -0.0419500 P 2.1173630 -1.4279470 -0.8321070 C -2.7635730 0.3817100 -0.5997470 C -4.0998680 0.8200070 -0.4084310 C -5.1018390 -0.1536890 -0.2404150 C -4.8037270 -1.5263220 -0.2733180 C -3.4864990 -1.9448880 -0.5092480 C -2.4543540 -1.0016730 -0.6922850 C -4.4441300 2.2920180 -0.3310390 C -1.0412230 -1.3900830 -0.9825990 C -0.0318400 -2.4749370 2.0397070 C -1.3137710 0.0286220 2.5622690 C 1.5117550 -0.2725670 3.0172690 C 2.0694350 2.9012280 -1.5975910 C 1.2291030 3.2130970 1.1205800 C 3.6214310 1.7782190 0.5266180 C 1.6300780 -3.1547300 -1.3387700 C 3.5117100 -1.8506310 0.3414320 C 3.0923190 -0.9202730 -2.3440740 H -6.1284630 0.1771210 -0.0605340 H -5.5971620 -2.2622290 -0.1221880 H -3.2439830 -3.0108000 -0.5664510 H -3.9062280 2.7813200 0.4994900 H -5.5262780 2.4339120 -0.1824840 H -4.1436080 2.8218840 -1.2507080 H -0.8463500 -1.2496250 -2.0724220 H -0.8722470 -2.4523070 -0.7597370 H -0.8982890 -2.8126180 1.4543150 H -0.2098520 -2.6796480 3.1086330 H 0.8571870 -3.0336090 1.7100910 H -1.2230320 1.1214750 2.6312740 H -1.4493280 -0.4059890 3.5671320 H -2.1827230 -0.2030070 1.9301900 H 2.4611370 -0.7500790 2.7352090 H 1.2067850 -0.6372370 4.0130560 H 1.6658610 0.8153420 3.0678000 H 2.5285420 2.2741570 -2.3777980 H 2.6997570 3.7918840 -1.4300040 H 1.0761740 3.2155430 -1.9525550 H 0.2033580 3.4853790 0.8313730 H 1.8720760 4.1094310 1.1022360 H 1.1994340 2.8134060 2.1460580 H 3.6583880 1.3089510 1.5211760 H 4.0893810 2.7758280 0.5832720 H 4.2002300 1.1570220 -0.1736940 H 1.1245360 -3.6559700 -0.5004490 H 2.5123990 -3.7437560 -1.6383440 H 0.9218080 -3.1016550 -2.1783300 H 4.0194310 -0.9327830 0.6678940 H 4.2456650 -2.5241560 -0.1321650 H 3.0954220 -2.3511120 1.2292720 H 2.3882550 -0.7497480 -3.1735660 H 3.8224900 -1.6922740 -2.6411940 H 3.6252020 0.0221000 -2.1464560 70 Final Energy = -2646.7736539500 Ru -0.4630640 0.0566900 -0.0179220 S 1.4831660 0.3765060 1.5007780 P -0.7256800 2.4276920 0.0439900 P -1.7351450 -0.5599710 1.8755340 P -2.1375540 -0.1441100 -1.5635620 C 2.7886060 0.3860920 0.2959700 C 4.1508350 0.3095910 0.7102550 C 5.1555950 0.1875630 -0.2651460 C 4.8459680 0.1438540 -1.6332590 C 3.5048780 0.2472480 -2.0307100 C 2.4645810 0.3804380 -1.0881490 C 4.5171190 0.3160920 2.1782140 C 1.0322910 0.5432960 -1.5598870 C -1.1568350 3.3059480 -1.5548080 C 0.8169660 3.3840860 0.4385610 C -1.9415810 3.3017730 1.1597320 C -0.8003460 -1.5780840 3.1344740 C -2.4182180 0.6927690 3.0844930 C -3.2777280 -1.6124880 1.7175240 C -1.7202330 0.3421820 -3.3174140 C -3.7299270 0.8089890 -1.2813720 C -2.9552390 -1.7820330 -1.9644190 H 6.1961090 0.1111600 0.0638230 H 5.6387620 0.0338770 -2.3769820 H 3.2442010 0.2337830 -3.0944820 H 4.1426050 1.2250410 2.6803210 H 5.6096180 0.2641910 2.3110520 H 4.0551180 -0.5375350 2.7054670 H 0.8785180 -0.0541940 -2.4695610 H 0.9184560 1.5839450 -1.9052470 H -0.3791340 3.1100710 -2.3062940 H -1.1953310 4.3917380 -1.3710150 H -2.1228660 2.9833050 -1.9638760 H 1.0833660 3.2371670 1.4929890 H 0.6638500 4.4556710 0.2277790 H 1.6448460 2.9914440 -0.1683880 H -2.9569230 2.9086070 1.0034960 H -1.9378530 4.3845010 0.9525470 H -1.6639000 3.1388220 2.2090800 H -0.3274430 -2.4472790 2.6608790 H -1.4699510 -1.9180930 3.9423050 H 0.0033590 -0.9579030 3.5562740 H -1.5964520 1.3316270 3.4402820 H -2.8712620 0.1803910 3.9496670 H -3.1774020 1.3242390 2.6037320 H -4.0583500 -1.0485120 1.1855560 H -3.6643710 -1.8914990 2.7125880 H -3.0610960 -2.5277270 1.1506010 H -1.2415680 1.3280500 -3.3393870 H -2.6196730 0.3479650 -3.9547780 H -1.0009800 -0.3876480 -3.7177680 H -4.2901420 0.3119900 -0.4752750 H -4.3575760 0.8207940 -2.1884390 H -3.5324330 1.8404900 -0.9649850 H -2.2157950 -2.4845950 -2.3739580 H -3.7523850 -1.6362930 -2.7123190 H -3.3947170 -2.2171490 -1.0562000 P 0.2858360 -2.1712080 -0.3451250 C 1.8195780 -2.7551940 0.5272850 H 2.0125000 -3.8074220 0.2594300 H 2.6692800 -2.1298080 0.2249960 H 1.6959710 -2.6566080 1.6134470 C -0.8211320 -3.6314780 0.0446940 H -1.7499640 -3.5870390 -0.5349950 H -0.2959900 -4.5702350 -0.1962080 H -1.0792630 -3.6411430 1.1120420 C 0.7685270 -2.6151350 -2.0893210 H 0.9665690 -3.6962280 -2.1683970 H -0.0229210 -2.3378000 -2.8002830 H 1.6826640 -2.0616750 -2.3462520 89 Final Energy = -3355.6451837500 Ru -0.9958790 -0.1981110 -0.0285830 S 0.6252300 -2.3500080 0.1104360 S 0.5950060 1.4978640 1.2847570 P -2.5769090 -1.6360370 -0.9420570 P 0.0514730 0.0276890 -2.1700920 P -2.3413790 1.6723520 -0.1144840 C 2.4077050 -2.3518420 0.3244170 C 3.0075930 -2.0491870 1.5848980 C 4.3999980 -2.1461620 1.7446670 C 5.2286430 -2.5528800 0.6926730 C 4.6447560 -2.8960420 -0.5311410 C 3.2524930 -2.8142440 -0.7343530 C 2.1758600 -1.5810800 2.7507630 C 2.7163980 -3.2560350 -2.0818550 C 1.6803390 2.6876270 0.4901430 C 1.3069280 4.0633980 0.3586700 C 2.1601120 4.9540790 -0.3234090 C 3.4060560 4.5451890 -0.8113880 C 3.8359620 3.2380630 -0.5510360 C 3.0105970 2.3142640 0.1161590 C 0.0990170 4.6586440 1.0549790 C 3.5800770 0.9668170 0.4848590 C -4.1803860 -2.0356920 -0.0575750 C -2.1203980 -3.4136650 -1.2846130 C -3.3673960 -1.1531720 -2.5847770 C -0.0690570 -1.4613980 -3.2861780 C -0.4343370 1.3326140 -3.4203950 C 1.8763090 0.2857470 -2.2170080 C -2.7701180 2.4963930 1.5067940 C -4.0754490 1.6253230 -0.8218820 C -1.7425520 3.1192360 -1.1226710 H 4.8332160 -1.8933180 2.7160250 H 6.3102230 -2.6195870 0.8301650 H 5.2716580 -3.2483230 -1.3554440 H 1.6646270 -0.6468810 2.4782090 H 2.8036060 -1.4007900 3.6382900 H 1.4030190 -2.3231130 3.0084850 H 1.8364100 -3.9062960 -1.9670700 H 3.4933390 -3.8026420 -2.6381620 H 2.4050690 -2.3997700 -2.6968530 H 1.8425350 5.9941320 -0.4405710 H 4.0492940 5.2459410 -1.3487520 H 4.8365270 2.9187870 -0.8545860 H -0.7497270 3.9742770 1.0882710 H -0.2084250 5.6013760 0.5736140 H 0.3586910 4.8855660 2.1048800 H 2.8570290 0.1628490 0.3375620 H 3.8353820 0.9472980 1.5582490 H 4.4927500 0.7410700 -0.0875670 H -3.9914300 -2.4922810 0.9214540 H -4.7487310 -2.7490700 -0.6756940 H -4.7935800 -1.1383070 0.0846120 H -1.2529780 -3.4831090 -1.9467050 H -2.9839520 -3.9277750 -1.7378330 H -1.8529090 -3.9040800 -0.3383560 H -4.3725140 -0.7487920 -2.3982700 H -3.4654000 -2.0387500 -3.2325190 H -2.7823370 -0.3907130 -3.1129520 H 0.2788250 -2.3331470 -2.7232190 H 0.5828870 -1.3077210 -4.1616690 H -1.0930290 -1.6341870 -3.6391640 H -1.5231630 1.3608520 -3.5741490 H 0.0548640 1.1051860 -4.3814450 H -0.0984060 2.3196980 -3.0788050 H 2.1209460 1.2736100 -1.8100870 H 2.2240490 0.2256340 -3.2620870 H 2.3777930 -0.4811560 -1.6179700 H -3.6300930 1.9912070 1.9622720 H -3.0381610 3.5498500 1.3306520 H -1.9045170 2.4467970 2.1779570 H -4.0402510 1.3643930 -1.8874070 H -4.5374180 2.6212730 -0.7188570 H -4.7050740 0.8946540 -0.2960020 H -2.2027220 4.0490720 -0.7556610 H -2.0416450 2.9709130 -2.1676650 H -0.6519810 3.2089850 -1.0639180 P -1.7470950 -0.8046640 2.1806320 C -1.6508130 -2.6143420 2.5948680 H -2.0907350 -2.7929510 3.5897000 H -2.1900440 -3.2082290 1.8440400 H -0.6026070 -2.9335160 2.5724990 C -3.5440570 -0.4698380 2.6598350 H -4.0091780 -1.3868930 3.0524160 H -3.5710510 0.2968450 3.4476250 H -4.1366310 -0.1145010 1.8111720 C -0.9577770 -0.0858860 3.7041040 H -1.4753690 -0.4882130 4.5905220 H 0.1056060 -0.3387450 3.7514960 H -1.0497880 1.0081180 3.6865630 76 Final Energy = -2894.6140741200 Ru 0.8210340 -0.2379160 0.0241130 S -0.3058330 -2.4461310 0.0783760 S -1.1681920 0.7425870 1.1018420 P 2.3134090 -1.3959930 -1.3305510 P 1.9806490 -0.4120310 1.8915760 P 1.7191790 1.8500780 -0.4694640 C -2.0963880 -2.3767130 0.0761510 C -2.7917830 -2.4910300 -1.1631810 C -4.1992730 -2.4537650 -1.1684490 C -4.9273040 -2.3317760 0.0211030 C -4.2402510 -2.2803260 1.2399540 C -2.8348890 -2.3127060 1.2911270 C -2.0670180 -2.6809550 -2.4816430 C -2.1531500 -2.3077900 2.6416960 C -1.7599150 2.1062860 0.1295930 C -1.8542980 2.0207090 -1.2904510 C -2.2664890 3.1448250 -2.0286900 C -2.6282130 4.3412890 -1.3920620 C -2.6053960 4.3991560 0.0079610 C -2.1833780 3.3028990 0.7817270 C -1.5895640 0.7203570 -2.0125670 C -2.1434630 3.4304040 2.2888310 C 1.5634470 -1.6577710 -3.0124480 C 2.8226170 -3.1373370 -0.9000640 C 3.9898130 -0.7430800 -1.8372120 C 1.5233960 -1.8544310 2.9603940 C 3.8290970 -0.6248960 1.8353370 C 1.8115340 1.0000270 3.0850020 C 1.5878890 2.2881970 -2.2794090 C 3.5293380 2.2289940 -0.1607200 C 1.0542730 3.4202500 0.2850670 H -4.7229120 -2.5358360 -2.1248760 H -6.0189880 -2.3010630 -0.0003320 H -4.7973170 -2.2184460 2.1784420 H -1.4060040 -1.8307480 -2.7056560 H -2.7901580 -2.7832710 -3.3067400 H -1.4301640 -3.5809160 -2.4581330 H -1.4077350 -3.1168130 2.7077550 H -2.8916070 -2.4343290 3.4494290 H -1.6248200 -1.3559420 2.8071730 H -2.3274820 3.0642700 -3.1182350 H -2.9448750 5.2067840 -1.9778880 H -2.9072920 5.3163120 0.5211410 H -0.5221130 0.4222770 -2.0024440 H -1.8852110 0.7885390 -3.0711610 H -2.1461410 -0.0925330 -1.5297020 H -2.7677080 2.6610670 2.7723730 H -2.4977370 4.4238610 2.6067890 H -1.1190450 3.2768140 2.6703560 H 0.6975880 -2.3226670 -2.8977220 H 2.2926690 -2.1057600 -3.7080340 H 1.2155970 -0.6959220 -3.4192660 H 3.4369640 -3.1351930 0.0126360 H 3.4110080 -3.5757090 -1.7227110 H 1.9288330 -3.7491900 -0.7202500 H 3.8922170 0.2378680 -2.3232340 H 4.4627180 -1.4420620 -2.5462700 H 4.6390040 -0.6413560 -0.9559420 H 0.4617690 -1.7808210 3.2242350 H 2.1430770 -1.8599340 3.8733350 H 1.6647820 -2.7859110 2.3962580 H 4.0722530 -1.5559370 1.3050790 H 4.2283330 -0.6871780 2.8613960 H 4.3051040 0.2143590 1.3145060 H 2.2647880 1.9085260 2.6629690 H 2.3001410 0.7604180 4.0443760 H 0.7385160 1.1863400 3.2330230 H 2.0213010 1.4900250 -2.9002840 H 2.1044010 3.2381020 -2.4953530 H 0.5227650 2.3974720 -2.5292020 H 3.6894520 2.3491140 0.9217370 H 3.7883480 3.1822280 -0.6498300 H 4.2001770 1.4473000 -0.5298990 H 0.1368830 3.7288390 -0.2270120 H 1.8074990 4.2194820 0.1922540 H 0.8176880 3.2568350 1.3447380 76 Final Energy = -2894.6143651900 Ru 0.8535570 -0.1471170 0.0054550 S -0.1585580 -2.4450480 -0.0036890 S -1.1201840 0.7543660 1.2083570 P 2.3643430 -1.1300620 -1.4496860 P 2.0635800 -0.4625780 1.8416570 P 1.6467420 2.0223420 -0.2915110 C -1.9474350 -2.4508750 0.0650520 C -2.6939610 -2.6209350 -1.1392220 C -4.1011060 -2.6065140 -1.0856350 C -4.7807040 -2.4583280 0.1291540 C -4.0442000 -2.3695860 1.3166120 C -2.6378170 -2.3808930 1.3093200 C -2.0247510 -2.8654000 -2.4792540 C -1.9014760 -2.3736080 2.6304130 C -1.9142530 1.9275480 0.1369960 C -1.9010240 1.7897900 -1.2809650 C -2.4902270 2.7754690 -2.0915650 C -3.1268120 3.8914300 -1.5288020 C -3.1837020 4.0033970 -0.1332800 C -2.5950640 3.0438550 0.7113830 C -1.3177190 0.5583490 -1.9211090 C -2.6687720 3.2271170 2.2110770 C 1.5903530 -1.3130490 -3.1294470 C 2.9711650 -2.8684640 -1.1609340 C 3.9843590 -0.3362600 -1.9328770 C 1.7669560 -2.0260310 2.7905250 C 3.9215330 -0.5358960 1.7213620 C 1.8468640 0.8276020 3.1581100 C 1.4691680 2.6324560 -2.0452260 C 3.4323830 2.4751840 0.0395850 C 0.8665020 3.4379990 0.6297520 H -4.6630100 -2.7291190 -2.0156290 H -5.8726500 -2.4414910 0.1530010 H -4.5624810 -2.2983510 2.2764590 H -1.4108710 -2.0082960 -2.7948730 H -2.7825330 -3.0488370 -3.2579850 H -1.3497810 -3.7355680 -2.4316490 H -1.1942790 -3.2179370 2.6831680 H -2.6105170 -2.4483280 3.4703710 H -1.3209500 -1.4471400 2.7521770 H -2.4648120 2.6463780 -3.1779510 H -3.5808490 4.6524550 -2.1666460 H -3.6862240 4.8599770 0.3244630 H -0.2115530 0.4839850 -1.7577160 H -1.4427050 0.5609730 -3.0143820 H -1.7753840 -0.3415510 -1.4989870 H -3.1706010 2.3717750 2.6936290 H -3.2174360 4.1476400 2.4662520 H -1.6581740 3.2779570 2.6519810 H 0.7102770 -1.9609990 -3.0236610 H 2.2998590 -1.7566840 -3.8476480 H 1.2657390 -0.3286920 -3.4985930 H 3.6035110 -2.9104790 -0.2614500 H 3.5616380 -3.2128990 -2.0257340 H 2.1077430 -3.5318320 -1.0146390 H 3.8114740 0.6756730 -2.3259230 H 4.4803810 -0.9382230 -2.7119710 H 4.6500740 -0.2695350 -1.0607150 H 0.7193310 -2.0701090 3.1090340 H 2.4336430 -2.0563790 3.6690370 H 1.9557880 -2.8903680 2.1400240 H 4.2146750 -1.3951730 1.1025280 H 4.3515990 -0.6650060 2.7284020 H 4.3275940 0.3779480 1.2725020 H 2.2211050 1.7943520 2.7916350 H 2.3953480 0.5464850 4.0724200 H 0.7746040 0.9361070 3.3742350 H 1.9695220 1.9416860 -2.7403830 H 1.9012860 3.6400230 -2.1601980 H 0.3978940 2.6739270 -2.2889900 H 3.6151490 2.4599140 1.1247810 H 3.6235690 3.4972370 -0.3262790 H 4.1319240 1.7856030 -0.4455370 H -0.1253190 3.6507900 0.2137420 H 1.5027470 4.3344700 0.5463130 H 0.7354680 3.1600370 1.6836320 76 Final Energy = -2894.6126459100 Ru 0.8387960 -0.1335800 0.0024770 S -0.1757650 -2.4434930 0.0280040 S -1.0889460 0.8074530 1.2417590 P 2.3203320 -1.1792460 -1.4342570 P 2.0615620 -0.4561750 1.8312620 P 1.6717950 2.0099010 -0.3275170 C -1.9665500 -2.4427540 0.0772650 C -2.7043060 -2.6166610 -1.1324870 C -4.1117620 -2.5960520 -1.0926040 C -4.8023680 -2.4366940 0.1143500 C -4.0762620 -2.3429080 1.3075680 C -2.6697350 -2.3606560 1.3143980 C -2.0258400 -2.8636720 -2.4669360 C -1.9507380 -2.3430160 2.6450850 C -1.8831710 1.9622960 0.1510560 C -1.8749070 1.7955830 -1.2638120 C -2.4598040 2.7681820 -2.0931130 C -3.0858720 3.9005960 -1.5517970 C -3.1358770 4.0427330 -0.1587030 C -2.5522840 3.0962500 0.7040330 C -1.3041420 0.5464810 -1.8807590 C -2.6174920 3.3113450 2.1998300 C 1.5457460 -1.4414930 -3.1027410 C 2.9188860 -2.9070710 -1.0065150 C 3.9434040 -0.4265750 -1.9782920 C 1.6907180 -1.9589850 2.8493840 C 3.9069300 -0.6498680 1.6635950 C 1.9387700 0.8789980 3.1141360 C 1.4879540 2.5940840 -2.0888850 C 3.4743720 2.4137300 -0.0255780 C 0.9401120 3.4639690 0.5744780 H -4.6651250 -2.7223210 -2.0272290 H -5.8944180 -2.4157550 0.1279720 H -4.6031750 -2.2634020 2.2620590 H -1.4489560 -1.9877250 -2.8006370 H -2.7758250 -3.0918090 -3.2414430 H -1.3166840 -3.7046640 -2.4023760 H -1.2096180 -3.1570780 2.6962010 H -2.6676420 -2.4587970 3.4737310 H -1.4133970 -1.3934020 2.7876880 H -2.4389250 2.6162630 -3.1766620 H -3.5362110 4.6515880 -2.2039330 H -3.6288050 4.9133830 0.2826750 H -0.1932740 0.4670380 -1.7301800 H -1.4313660 0.5289730 -2.9735920 H -1.7678730 -0.3418450 -1.4417000 H -3.1279110 2.4723900 2.7018110 H -3.1537480 4.2435270 2.4383940 H -1.6042810 3.3583120 2.6352380 H 0.6608660 -2.0759410 -2.9662030 H 2.2536550 -1.9252010 -3.7961620 H 1.2311930 -0.4738080 -3.5219780 H 4.0198640 -2.9434230 -1.0159360 H 2.5302520 -3.6322600 -1.7358890 H 2.5471250 -3.1991630 -0.0159850 H 3.7812430 0.5705390 -2.4123830 H 4.4177250 -1.0696680 -2.7377620 H 4.6224620 -0.3355430 -1.1187050 H 0.6438330 -1.9295400 3.1717660 H 2.3590970 -1.9834260 3.7267760 H 1.8278610 -2.8634050 2.2423240 H 4.1218770 -1.5502340 1.0700670 H 4.3624020 -0.7673280 2.6610360 H 4.3533220 0.2202060 1.1664070 H 2.3498750 1.8198530 2.7228490 H 2.4881910 0.5918220 4.0259600 H 0.8759620 1.0404140 3.3448250 H 1.9502280 1.8708020 -2.7771860 H 1.9534970 3.5829510 -2.2324760 H 0.4143050 2.6681900 -2.3149600 H 4.1434250 1.7232880 -0.5505760 H 3.6889290 2.3601930 1.0522630 H 3.6811000 3.4410730 -0.3672600 H -0.0695140 3.6662750 0.1979380 H 1.5751290 4.3523800 0.4223180 H 0.8616600 3.2362010 1.6456620 76 Final Energy = -2894.6119506700 Ru -0.8014700 -0.1115240 -0.0007070 S 0.0434460 -2.4657300 0.3408100 S 1.1238400 0.8192380 1.2652740 P -2.0294730 -0.5070620 1.8297340 P -2.3485760 -1.0132400 -1.4722360 P -1.5831680 2.0664410 -0.3169800 C 1.8155920 -2.5621700 0.1264390 C 2.7012640 -2.5057280 1.2406610 C 4.0875450 -2.6034900 1.0195550 C 4.6135540 -2.7667000 -0.2681330 C 3.7396280 -2.8638780 -1.3578910 C 2.3461110 -2.7762790 -1.1808720 C 2.1968430 -2.3629060 2.6604730 C 1.4443760 -2.9275800 -2.3900940 C 1.9473000 1.9631810 0.1834120 C 2.5455740 3.1408310 0.7242150 C 3.2157950 4.0319740 -0.1364510 C 3.3273000 3.7842000 -1.5102830 C 2.7568920 2.6155190 -2.0380660 C 2.0721230 1.7087360 -1.2130910 C 2.4947300 3.4383940 2.2082820 C 1.4677710 0.4671010 -1.8136380 C -1.1133380 -0.3435180 3.4283380 C -2.7742780 -2.1989280 2.0405120 C -3.5403150 0.5263450 2.1635720 C -2.3018180 -2.8121150 -1.9463700 C -4.1960960 -0.8768680 -1.1987990 C -2.1969080 -0.2384760 -3.1623910 C -1.2491540 3.2896660 1.0464720 C -3.3795610 2.4427350 -0.6829300 C -0.8631120 3.0131810 -1.7550300 H 4.7598440 -2.5520450 1.8799820 H 5.6933780 -2.8344800 -0.4187860 H 4.1347390 -3.0190800 -2.3656000 H 1.7902900 -1.3529210 2.8199800 H 3.0156350 -2.5238110 3.3801020 H 1.3891080 -3.0832370 2.8685140 H 0.8154880 -3.8292580 -2.3003040 H 2.0419190 -3.0066600 -3.3128640 H 0.7550910 -2.0736480 -2.4856970 H 3.6579260 4.9357550 0.2917950 H 3.8514660 4.4876540 -2.1604220 H 2.8358780 2.3986810 -3.1074590 H 1.4592720 3.4273660 2.5880620 H 2.9470630 4.4190840 2.4258330 H 3.0362690 2.6679040 2.7828490 H 1.8540760 -0.4304530 -1.3203270 H 1.6483520 0.3978370 -2.8968060 H 0.3475980 0.4760540 -1.7092570 H -0.2815220 -1.0598620 3.4126340 H -1.7859080 -0.5638760 4.2739390 H -0.6965420 0.6682460 3.5234450 H -3.3241610 -2.4986590 1.1386000 H -3.4622190 -2.1966590 2.9019550 H -1.9656760 -2.9223060 2.2069260 H -3.2925400 1.5956960 2.1646870 H -3.9599130 0.2547290 3.1460000 H -4.2961440 0.3325830 1.3902200 H -1.3246580 -3.0567880 -2.3796950 H -3.1038900 -3.0209900 -2.6742800 H -2.4336840 -3.4391230 -1.0540130 H -4.7391870 -1.2223700 -2.0939860 H -4.4943320 0.1525540 -0.9735090 H -4.4843540 -1.5171020 -0.3522130 H -2.4443020 0.8313330 -3.1120890 H -2.8642880 -0.7305560 -3.8891290 H -1.1559260 -0.3372990 -3.5050240 H -1.8050350 4.2269700 0.8794670 H -0.1711680 3.4945620 1.0561130 H -1.5180290 2.8646760 2.0231990 H -3.6509770 2.0270750 -1.6641480 H -3.5154080 3.5355340 -0.7228940 H -4.0542720 2.0307930 0.0762120 H 0.1925540 3.2339080 -1.5603770 H -1.4132490 3.9576810 -1.8983270 H -0.9291200 2.4139810 -2.6746390 76 Final Energy = -2894.6110394600 Ru -0.8557870 -0.0987880 0.0049800 S -0.1131120 -2.4518260 0.3927230 S 1.2085940 0.6459880 1.1564760 P -2.1220290 -0.2760040 1.8138180 P -2.4590590 -0.9317740 -1.4272060 P -1.3766720 2.1353450 -0.4347790 C 1.6472020 -2.6585870 0.1653960 C 2.5362610 -2.6830880 1.2766780 C 3.9092160 -2.8895540 1.0494790 C 4.4149030 -3.0833330 -0.2425310 C 3.5321470 -3.0981960 -1.3294890 C 2.1507570 -2.9002510 -1.1462300 C 2.0425750 -2.5134630 2.6973250 C 1.2371080 -2.9523880 -2.3550350 C 2.0947640 1.8398410 0.1747850 C 2.6505320 2.9979980 0.7960630 C 3.4040100 3.9027920 0.0230480 C 3.6423740 3.6822690 -1.3390350 C 3.1187800 2.5297770 -1.9431070 C 2.3489350 1.6101870 -1.2100550 C 2.4857130 3.2609430 2.2787320 C 1.7726650 0.4053350 -1.9091790 C -1.1821250 -0.1344060 3.4014290 C -3.0062940 -1.8912080 2.0692070 C -3.5236820 0.9098660 2.1110430 C -2.6003430 -2.7631200 -1.7305770 C -4.2866260 -0.5624640 -1.2671230 C -2.1268790 -0.3407040 -3.1641500 C -1.0591290 3.3546590 0.9500280 C -3.1075280 2.6637080 -0.9159630 C -0.5066440 2.9598060 -1.8635790 H 4.5868760 -2.8977890 1.9071040 H 5.4851460 -3.2361230 -0.3991300 H 3.9101740 -3.2724530 -2.3406060 H 1.6452080 -1.4982870 2.8468460 H 2.8627170 -2.6751580 3.4150580 H 1.2274820 -3.2218700 2.9197210 H 0.5250640 -3.7912440 -2.2768810 H 1.8241830 -3.0762560 -3.2794860 H 0.6343620 -2.0340100 -2.4397960 H 3.8161390 4.7897540 0.5120500 H 4.2329150 4.3931660 -1.9209090 H 3.3002430 2.3346700 -3.0040080 H 1.4244770 3.2915760 2.5728740 H 2.9587750 4.2157710 2.5588760 H 2.9452790 2.4544540 2.8742810 H 2.0451240 -0.5159950 -1.3827220 H 2.1136350 0.3430910 -2.9539520 H 0.6639260 0.4548270 -1.9358060 H -0.4086200 -0.9141200 3.4052150 H -1.8600800 -0.2670870 4.2613320 H -0.6851410 0.8434740 3.4503030 H -3.6611930 -2.1087820 1.2140410 H -3.6125290 -1.8496610 2.9892950 H -2.2584470 -2.6922100 2.1483700 H -3.1564750 1.9446630 2.0976660 H -3.9761280 0.7035610 3.0951720 H -4.2922530 0.7867270 1.3357690 H -1.6396810 -3.1498850 -2.0911320 H -3.3944290 -2.9591390 -2.4705160 H -2.8336910 -3.2814570 -0.7899830 H -4.8341110 -0.9818230 -2.1273430 H -4.4799560 0.5137830 -1.2128720 H -4.6712070 -1.0335830 -0.3505260 H -2.1941060 0.7555880 -3.2067140 H -2.8392410 -0.7799770 -3.8821770 H -1.1042000 -0.6365960 -3.4432630 H -2.0124460 3.7412020 1.3434280 H -0.4542530 4.2007320 0.5908030 H -0.5061450 2.8400270 1.7452510 H -3.3709930 2.2379900 -1.8953110 H -3.1441790 3.7625140 -0.9956200 H -3.8464040 2.3385140 -0.1733640 H 0.5564320 3.0914240 -1.6364110 H -0.9634190 3.9447020 -2.0542600 H -0.5976720 2.3393690 -2.7674240 76 Final Energy = -2894.6132510100 Ru -0.9849370 0.0008500 -0.0085560 S 0.0270990 -2.2112870 0.7798590 S 0.8492020 1.2221650 1.1058880 P -2.3222550 -0.1551770 1.7745360 P -2.4197420 -1.1585210 -1.3839590 P -1.6755420 2.1570150 -0.5632190 C 1.7875250 -2.0741380 0.5069950 C 2.6600900 -1.6514090 1.5499550 C 4.0203260 -1.4443630 1.2574910 C 4.5375320 -1.6850070 -0.0207150 C 3.6969550 -2.2036160 -1.0123790 C 2.3298980 -2.4218080 -0.7640420 C 2.1767850 -1.4717340 2.9742040 C 1.4863360 -3.0775470 -1.8410390 C 2.1914120 1.3883460 -0.0495040 C 3.3880740 2.0093920 0.4324060 C 4.4687820 2.2044320 -0.4402750 C 4.4187920 1.7922360 -1.7794660 C 3.2643150 1.1525670 -2.2398540 C 2.1545470 0.9429860 -1.3986370 C 3.5179530 2.4362090 1.8780740 C 0.9741680 0.2143020 -1.9888900 C -1.5353700 0.3705040 3.3628990 C -2.9646310 -1.8410380 2.2182840 C -3.9402520 0.7727490 1.8074480 C -2.3766920 -3.0186070 -1.4195580 C -4.2749300 -0.9410200 -1.3283410 C -2.0852710 -0.7885070 -3.1806470 C -1.6824050 3.4306090 0.8048280 C -3.3586040 2.4735980 -1.3123810 C -0.6284680 3.1020790 -1.7825340 H 4.6791610 -1.0874540 2.0533060 H 5.5899980 -1.4905730 -0.2360290 H 4.0999400 -2.4464800 -1.9994590 H 1.4222030 -0.6764110 3.0362130 H 3.0187540 -1.2105740 3.6358650 H 1.7103840 -2.4001330 3.3454900 H 1.1037580 -4.0520200 -1.4930660 H 2.0831310 -3.2411910 -2.7538080 H 0.6005750 -2.4810230 -2.1049770 H 5.3723890 2.6797940 -0.0485840 H 5.2725970 1.9447430 -2.4427440 H 3.2159020 0.7832040 -3.2688620 H 2.7532740 3.1836980 2.1528130 H 4.5141270 2.8661060 2.0687630 H 3.3674470 1.5757970 2.5522240 H 0.5208820 -0.4847410 -1.2384100 H 1.2930240 -0.4761550 -2.7815170 H 0.2128420 0.8718490 -2.4188910 H -0.6762820 -0.2917960 3.5377090 H -2.2493560 0.2979330 4.1998730 H -1.1617100 1.4002540 3.2736260 H -3.5531210 -2.2489600 1.3837020 H -3.6062010 -1.7722970 3.1120870 H -2.1184970 -2.5129990 2.4149070 H -3.7909500 1.8527840 1.6916780 H -4.4496920 0.5862240 2.7671220 H -4.5826070 0.4191580 0.9902860 H -1.3557080 -3.3588230 -1.6296370 H -3.0757650 -3.3999390 -2.1828710 H -2.6563010 -3.4119430 -0.4318530 H -4.6558210 -1.3607810 -0.3854770 H -4.7484420 -1.4802220 -2.1651060 H -4.5509520 0.1188090 -1.3785320 H -2.2404610 0.2820380 -3.3805930 H -2.7446000 -1.3793810 -3.8377760 H -1.0380930 -1.0360130 -3.4054180 H -2.0870320 3.0261200 1.7411770 H -2.2702700 4.3120230 0.4993210 H -0.6406490 3.7199290 0.9938030 H -3.4623540 1.9067790 -2.2491160 H -3.4881460 3.5459230 -1.5330420 H -4.1500380 2.1555570 -0.6193760 H 0.4304020 3.0071770 -1.5026560 H -0.9198900 4.1648230 -1.7718460 H -0.7695500 2.7107080 -2.8020920 76 Final Energy = -2894.5824990100 Ru 1.0018130 0.0171940 0.0840970 S -0.5326020 -1.8883050 1.2298860 S -0.7755490 0.4075360 -1.5365950 P 2.1435370 -1.4216220 -1.3473580 P 2.4696250 -0.1765890 1.8695600 P 1.9380530 1.8960620 -0.8258010 C -2.2360330 -1.7707850 0.6582420 C -2.5939360 -2.3009110 -0.6096960 C -3.9139490 -2.1377800 -1.0684040 C -4.8754340 -1.4887880 -0.2867780 C -4.5332220 -1.0420850 0.9946200 C -3.2261030 -1.1833500 1.4943970 C -1.6120660 -3.0806460 -1.4532550 C -2.9472550 -0.7357750 2.9153190 C -1.9395890 1.3440560 -0.5763050 C -3.1862220 1.7176490 -1.1596630 C -4.1047290 2.4465190 -0.3896380 C -3.8212640 2.8190940 0.9340400 C -2.5941980 2.4483110 1.4960200 C -1.6475440 1.7065520 0.7619980 C -3.5358650 1.3120780 -2.5742460 C -0.3501470 1.3004330 1.4264220 C 1.5218830 -1.5915040 -3.0973090 C 2.1762170 -3.1930620 -0.7862360 C 3.9572490 -1.1892950 -1.7400910 C 2.1335940 -1.4984560 3.1391560 C 4.2996280 -0.4734690 1.6543170 C 2.4910990 1.3081000 2.9991690 C 2.0738510 1.9742500 -2.6804930 C 3.6916860 2.3974510 -0.4191220 C 1.0417360 3.4888950 -0.4920880 H -4.1792570 -2.5288310 -2.0538310 H -5.8911790 -1.3513490 -0.6639920 H -5.2868620 -0.5693440 1.6281300 H -0.6725350 -2.5275090 -1.5539800 H -2.0234020 -3.2728560 -2.4564610 H -1.3741960 -4.0524310 -0.9840790 H -2.3582160 -1.4874970 3.4636540 H -3.8952180 -0.5677540 3.4498810 H -2.3850220 0.2079340 2.9384690 H -5.0643880 2.7159520 -0.8396680 H -4.5502000 3.3852980 1.5182490 H -2.3597410 2.7181930 2.5306240 H -2.7994190 1.7015680 -3.2990510 H -4.5341620 1.6864000 -2.8518310 H -3.5293900 0.2136870 -2.6737930 H -0.2793330 -0.2874110 1.3210410 H -0.5468290 0.9912160 2.4678750 H 0.3274490 2.1535720 1.5453260 H 0.4402610 -1.7722510 -3.1061690 H 2.0409880 -2.4165170 -3.6126740 H 1.7081990 -0.6541610 -3.6399100 H 2.7522150 -3.2663120 0.1495250 H 2.6394470 -3.8416890 -1.5483310 H 1.1505290 -3.5261510 -0.5804180 H 4.1328520 -0.1778860 -2.1325990 H 4.2801430 -1.9228360 -2.4974050 H 4.5663580 -1.3197010 -0.8375450 H 1.1276490 -1.3605990 3.5604230 H 2.8818900 -1.4585640 3.9481060 H 2.1630380 -2.4878280 2.6591340 H 4.4553060 -1.5064820 1.3079660 H 4.8275650 -0.3457460 2.6137470 H 4.7220780 0.2156050 0.9127370 H 2.7420280 2.2176470 2.4360160 H 3.2140640 1.1767220 3.8209220 H 1.4846050 1.4402080 3.4209660 H 2.7574540 1.1948500 -3.0448600 H 2.4666550 2.9584580 -2.9845230 H 1.0790380 1.8141300 -3.1157670 H 3.8301620 2.5357590 0.6616410 H 3.9405880 3.3427350 -0.9294140 H 4.3868240 1.6185630 -0.7646960 H -0.0338910 3.3303970 -0.6496510 H 1.4120830 4.2786230 -1.1647260 H 1.1998780 3.8072980 0.5497320 76 Final Energy = -2894.5951678000 Ru 1.1304830 0.0611230 0.0366980 S -1.4605630 -2.1371660 1.8145670 S -0.8774400 0.3731920 -1.1590690 P 1.6599400 -1.8393270 -1.2477680 P 2.6548970 -0.3693180 1.6842770 P 2.3559530 1.5233370 -1.0532150 C -2.9349190 -1.7409500 0.8505360 C -3.3157070 -2.6138800 -0.1988600 C -4.4712100 -2.3047190 -0.9398180 C -5.2250350 -1.1578410 -0.6621280 C -4.8342600 -0.3086070 0.3798690 C -3.6973520 -0.5854550 1.1608080 C -2.5113290 -3.8471870 -0.5581990 C -3.3193100 0.3516310 2.2843380 C -1.5467250 1.8400010 -0.4080940 C -2.7080880 2.4753280 -0.9282530 C -3.1434780 3.6644740 -0.3200370 C -2.4554000 4.2261550 0.7699860 C -1.3244210 3.5764910 1.2822030 C -0.8668400 2.3678600 0.7168410 C -3.4458400 1.9036780 -2.1187090 C 0.2835550 1.5958500 1.3110390 C 0.5841960 -2.2052070 -2.7250670 C 1.5590460 -3.4734050 -0.3527530 C 3.3371880 -2.0195350 -2.0544010 C 1.9519860 -1.4369130 3.0463300 C 4.2700370 -1.2640020 1.3831800 C 3.2864610 1.0591390 2.7049850 C 2.0034190 1.6050020 -2.8774630 C 4.2171370 1.4032180 -1.0662080 C 2.1423570 3.3035950 -0.5703650 H -4.7667260 -2.9729050 -1.7523170 H -6.1115650 -0.9259660 -1.2561710 H -5.4092650 0.5934310 0.5989610 H -1.4781300 -3.5747310 -0.8249570 H -2.9671790 -4.3683210 -1.4140290 H -2.4477440 -4.5596690 0.2815700 H -3.1846950 -0.1979800 3.2312170 H -4.0919570 1.1220620 2.4225840 H -2.3756110 0.8728570 2.0654550 H -4.0281970 4.1656690 -0.7227410 H -2.8045700 5.1606530 1.2157130 H -0.7909320 3.9895120 2.1442420 H -2.7845550 1.8400940 -3.0005150 H -4.3165100 2.5276480 -2.3770320 H -3.7942940 0.8791980 -1.9108340 H -0.8847570 -0.9129760 1.7250330 H -0.1086450 1.0014240 2.1694880 H 1.0043820 2.2971130 1.7561210 H -0.4649420 -2.2735690 -2.4035420 H 0.8845810 -3.1442140 -3.2193840 H 0.6569200 -1.3725980 -3.4405870 H 2.2909250 -3.4893200 0.4691530 H 1.7580700 -4.3232030 -1.0277780 H 0.5553810 -3.5741210 0.0842490 H 3.4935040 -1.1883240 -2.7586250 H 3.4151590 -2.9715110 -2.6062970 H 4.1272260 -1.9810480 -1.2915920 H 1.0648370 -0.9366290 3.4635740 H 2.6839640 -1.6035390 3.8550220 H 1.6395010 -2.4091080 2.6360900 H 4.0671570 -2.2750230 1.0014880 H 4.8551470 -1.3498610 2.3142220 H 4.8623820 -0.7207450 0.6330960 H 3.7969970 1.7884670 2.0573290 H 3.9883610 0.7145820 3.4821540 H 2.4357030 1.5625000 3.1857330 H 2.2112210 0.6282030 -3.3380540 H 2.6202690 2.3781480 -3.3663960 H 0.9350630 1.8250250 -3.0088990 H 4.6061200 1.5640510 -0.0500340 H 4.6501980 2.1652770 -1.7361730 H 4.5235720 0.4053050 -1.4073160 H 1.0714060 3.5510380 -0.5846130 H 2.6920600 3.9649170 -1.2602250 H 2.5122840 3.4536400 0.4549350 76 Final Energy = -2894.6360795900 Ru -0.8783080 -0.0348770 -0.0198210 S -0.3767420 -2.5133680 0.3081340 S 1.4777760 0.1416680 0.0885750 P -2.2383510 -0.2221020 1.7542900 P -2.5170770 -0.6033930 -1.4957590 P -1.2095700 2.2424780 -0.3026090 C 1.3519400 -2.9135760 0.0866780 C 2.1912940 -3.1238720 1.2176380 C 3.5296710 -3.5144080 1.0210680 C 4.0564410 -3.6812200 -0.2658930 C 3.2350570 -3.4520560 -1.3779310 C 1.8893210 -3.0718230 -1.2237670 C 1.6875490 -2.9078320 2.6282030 C 1.0478660 -2.8186110 -2.4545300 C 2.3706340 1.6857520 0.0196040 C 2.6549030 2.4060550 1.2160310 C 3.4165460 3.5881240 1.1425790 C 3.9306660 4.0469510 -0.0784280 C 3.6965530 3.3037950 -1.2439070 C 2.9363600 2.1194870 -1.2161970 C 2.1734630 1.9075790 2.5613810 C 2.7183960 1.3391080 -2.4949600 C -1.2673180 -0.1017020 3.3282520 C -3.1955050 -1.7927620 2.0208380 C -3.5933550 1.0042600 2.1012140 C -2.7696280 -2.3886170 -1.9340460 C -4.3144990 -0.1452660 -1.2748810 C -2.1569160 0.0932390 -3.1835170 C -0.7411970 3.3350400 1.1265190 C -2.9013280 2.9304910 -0.6934080 C -0.3059540 3.0941210 -1.6846300 H 4.1631740 -3.6800630 1.8969740 H 5.0987620 -3.9800320 -0.4012100 H 3.6366490 -3.5699380 -2.3882580 H 1.3404630 -1.8690510 2.7507790 H 2.4878220 -3.0989430 3.3621010 H 0.8314130 -3.5613620 2.8646750 H 0.2164620 -3.5403670 -2.5254200 H 1.6567670 -2.8993500 -3.3701140 H 0.5967110 -1.8136120 -2.4128440 H 3.6138290 4.1433350 2.0641390 H 4.5198250 4.9658230 -0.1189040 H 4.1121910 3.6378660 -2.1984720 H 1.1026170 1.6612710 2.5409070 H 2.3560440 2.6583540 3.3458820 H 2.6941200 0.9768440 2.8429740 H 3.1173620 0.3144130 -2.4087910 H 3.2094550 1.8386240 -3.3454030 H 1.6443030 1.2326050 -2.7201800 H -0.4747170 -0.8621380 3.3119250 H -1.9187980 -0.2608830 4.2049220 H -0.8024970 0.8931440 3.3996740 H -3.8791540 -1.9632040 1.1757180 H -3.7849870 -1.7275860 2.9507150 H -2.5032080 -2.6431300 2.0860600 H -3.1949250 2.0272360 2.1506540 H -4.0651800 0.7674840 3.0695290 H -4.3613720 0.9543400 1.3170640 H -1.8318180 -2.8153340 -2.3089750 H -3.5567260 -2.4662820 -2.7034150 H -3.0681790 -2.9614990 -1.0451380 H -4.7281890 -0.7267500 -0.4369190 H -4.8822580 -0.4025530 -2.1850700 H -4.4525680 0.9202490 -1.0615700 H -2.2207860 1.1906860 -3.1730230 H -2.8627010 -0.3001700 -3.9350900 H -1.1320550 -0.1915820 -3.4677040 H -1.1561880 2.9387440 2.0646030 H -1.1118290 4.3627570 0.9742650 H 0.3526760 3.3660770 1.2091150 H -3.2116120 2.6021750 -1.6959210 H -2.8568830 4.0323320 -0.6928840 H -3.6566660 2.6111060 0.0330450 H 0.7742220 3.0746440 -1.5051590 H -0.6312020 4.1459320 -1.7542870 H -0.5221680 2.5912530 -2.6384880 88 Final Energy = -3126.7194909400 Ru 1.5939250 -0.0267370 -0.0160820 S 1.2759520 2.4096610 0.6055880 S -0.7251980 -0.1355120 0.5916230 P 2.9187050 -0.3032840 1.7425530 P 3.3224010 0.6411210 -1.3825070 P 1.6960320 -2.2357780 -0.7068450 C -0.3699650 2.9880550 0.2114110 C -1.1852290 3.5394850 1.2426410 C -2.4427120 4.0827290 0.9134870 C -2.9164400 4.0800810 -0.4043240 C -2.1207080 3.5203340 -1.4138940 C -0.8540920 2.9792360 -1.1303370 C -0.7386210 3.5512050 2.6895460 C -0.0374840 2.3999180 -2.2614960 C -1.7634500 -1.5373920 0.2012580 C -2.0826760 -2.5104210 1.1917670 C -2.9662000 -3.5588340 0.8716440 C -3.5661630 -3.6411960 -0.3918870 C -3.3014240 -2.6460920 -1.3414180 C -2.4199590 -1.5852960 -1.0644740 C -1.5116390 -2.4217190 2.5893330 C -2.1989200 -0.5130760 -2.1092850 C 1.9476150 -0.5960910 3.2953390 C 3.9961660 1.1208740 2.2526500 C 4.1545400 -1.6884030 1.8387790 C 3.8162270 2.4300620 -1.4871800 C 5.0514280 -0.0575880 -1.2432220 C 2.9384770 0.2963050 -3.1720090 C 1.1511050 -3.5459660 0.4909190 C 3.2991860 -3.0024980 -1.2813120 C 0.6637850 -2.6748750 -2.1876060 H -3.0582740 4.5029710 1.7135100 H -3.8963530 4.5007570 -0.6406050 H -2.4774890 3.5064870 -2.4474160 H -0.4608370 2.5372000 3.0216930 H -1.5425980 3.9308150 3.3412290 H 0.1532990 4.1838760 2.8370190 H 0.9147170 2.9420900 -2.3808340 H -0.5913110 2.4471830 -3.2134050 H 0.2201760 1.3469530 -2.0586220 H -3.1938720 -4.3063760 1.6372660 H -4.2540390 -4.4573090 -0.6242250 H -3.7982990 -2.6730830 -2.3142700 H -0.4133230 -2.4694930 2.5816680 H -1.8917050 -3.2403500 3.2199980 H -1.7739690 -1.4609420 3.0617370 H -2.4349170 0.4823130 -1.7045580 H -2.8333190 -0.6956490 -2.9915310 H -1.1467720 -0.4754630 -2.4336450 H 1.2079170 0.2074350 3.4134280 H 2.6173280 -0.6200880 4.1725220 H 1.4122900 -1.5533320 3.2220860 H 4.6962460 1.3789790 1.4447600 H 4.5722740 0.8617800 3.1568150 H 3.3657650 1.9968620 2.4609580 H 3.6575130 -2.6606680 1.7160150 H 4.6539700 -1.6700680 2.8219130 H 4.9156200 -1.5760040 1.0546640 H 2.9676240 3.0493650 -1.8009330 H 4.6464380 2.5374550 -2.2060890 H 4.1420160 2.7883530 -0.5002870 H 5.5290690 0.3502870 -0.3389120 H 5.6544090 0.2469820 -2.1153180 H 5.0561510 -1.1503760 -1.1760400 H 2.8721370 -0.7872890 -3.3486580 H 3.7166680 0.7176240 -3.8310620 H 1.9703270 0.7519260 -3.4284950 H 1.6259330 -3.3903520 1.4703450 H 1.4136740 -4.5509960 0.1201710 H 0.0627090 -3.4882510 0.6112490 H 3.6684150 -2.4877530 -2.1798640 H 3.1256610 -4.0606150 -1.5381360 H 4.0695280 -2.9553870 -0.5012800 H -0.4001600 -2.5850770 -1.9403280 H 0.8670260 -3.7142440 -2.4960720 H 0.9006470 -2.0019710 -3.0251000 C -5.1070850 1.1444270 -0.7555790 C -4.3863900 0.8872820 0.4218750 C -4.7053920 -0.2344530 1.2044200 C -5.7421280 -1.0965340 0.8125230 C -6.4608130 -0.8395560 -0.3675650 C -6.1429050 0.2816910 -1.1524590 H -4.8504930 2.0139770 -1.3636270 H -3.5705440 1.5485580 0.7141560 H -4.1349160 -0.4424530 2.1113670 H -5.9795450 -1.9748910 1.4162700 H -7.2631850 -1.5139810 -0.6771880 H -6.7002790 0.4812090 -2.0713700 76 Final Energy = -2894.6484295100 Ru -0.8782840 0.0014170 -0.0058890 S -0.5141610 2.4100120 0.7574690 S 1.4605440 -0.2201300 0.8099970 P -2.7142680 0.7033760 -1.2233040 P -2.0959800 -0.4255200 1.7985960 P -0.9822210 -2.1590680 -0.8439600 C 1.0772520 3.0002020 0.2002360 C 1.4429280 2.9581500 -1.1801590 C 2.6951430 3.4566150 -1.5878030 C 3.5945610 4.0140230 -0.6658280 C 3.2270250 4.0783340 0.6853220 C 1.9862350 3.5838730 1.1361990 C 0.5130550 2.3874500 -2.2234450 C 1.6609590 3.6761270 2.6128630 C 2.5211860 -1.5523530 0.2592970 C 3.1381400 -1.4914430 -1.0294160 C 4.0149120 -2.5195510 -1.4297940 C 4.3219940 -3.5901260 -0.5778170 C 3.7584780 -3.6242680 0.7052990 C 2.8725580 -2.6195180 1.1427750 C 2.8869360 -0.3364760 -1.9752750 C 2.2994320 -2.7091240 2.5407920 C -3.2416430 2.4827000 -1.1604430 C -4.4069480 -0.0477720 -1.0261400 C -2.4320820 0.5022460 -3.0497530 C -3.1379150 0.9677040 2.4412660 C -3.3296930 -1.8082970 1.8274270 C -1.0968570 -0.8510580 3.2995670 C 0.0297370 -2.3810700 -2.3859190 C -2.5774450 -2.9134030 -1.4343490 C -0.3652630 -3.5608130 0.1973610 H 2.9609580 3.4033420 -2.6479060 H 4.5638790 4.3944790 -0.9968400 H 3.9144960 4.5122990 1.4170790 H 0.2468380 1.3419740 -2.0017500 H 0.9753170 2.4173610 -3.2223210 H -0.4380660 2.9404940 -2.2577380 H 0.7833820 4.3195830 2.7994890 H 2.5148410 4.0909890 3.1729610 H 1.4117950 2.6851060 3.0281710 H 4.4672640 -2.4665690 -2.4240130 H 5.0027000 -4.3798350 -0.9048350 H 4.0047380 -4.4412900 1.3892210 H 1.8169590 -0.2227050 -2.2015070 H 3.4329830 -0.4835360 -2.9216550 H 3.2065640 0.6187960 -1.5276160 H 2.5305270 -1.8063180 3.1310030 H 2.7006960 -3.5885460 3.0700440 H 1.2017060 -2.7895480 2.5142160 H -3.5350180 2.7465320 -0.1340070 H -4.1040730 2.6254380 -1.8333790 H -2.4184460 3.1415660 -1.4645620 H -4.3867360 -1.1414930 -1.0694050 H -5.0673050 0.3312060 -1.8237020 H -4.8225830 0.2606490 -0.0551940 H -1.5674460 1.1094220 -3.3550650 H -3.3209550 0.8342650 -3.6123240 H -2.2238910 -0.5482940 -3.2936930 H -2.4946890 1.8211500 2.7001330 H -3.6818270 0.6342640 3.3406460 H -3.8621630 1.2892830 1.6800580 H -4.1158680 -1.6473300 1.0788940 H -3.7907600 -1.8468600 2.8286680 H -2.8343200 -2.7689300 1.6325460 H -0.5813190 -1.8070250 3.1360410 H -1.7650470 -0.9430120 4.1729920 H -0.3446450 -0.0727790 3.4876730 H -0.1824280 -1.5636850 -3.0913490 H -0.2244610 -3.3424840 -2.8625080 H 1.0987010 -2.3789990 -2.1392160 H -3.3123050 -2.9591860 -0.6208080 H -2.3718470 -3.9376530 -1.7869090 H -2.9964000 -2.3351100 -2.2697600 H 0.7057780 -3.4321280 0.3883370 H -0.5214530 -4.5169980 -0.3301160 H -0.9027670 -3.5930740 1.1560920 82 Final Energy = -3010.3258517000 Ru -0.9915410 -0.0781980 0.1362830 S -0.6345960 2.3983520 0.6182520 S 1.4724730 -0.2321350 0.0819920 P -3.1979230 0.3686390 0.7372570 P -1.3516320 -2.3959170 0.3378720 C 0.9930160 3.0756360 0.2847780 C 1.2142310 3.8402070 -0.9034400 C 2.5037400 4.3422880 -1.1755150 C 3.5668650 4.1465520 -0.2839760 C 3.3283220 3.4727760 0.9219170 C 2.0575320 2.9448940 1.2295220 C 0.0913940 4.2041760 -1.8550630 C 1.8599690 2.2819590 2.5735870 C 2.6031100 -1.5676200 -0.3474790 C 2.4300800 -2.4946300 -1.4182990 C 3.4295760 -3.4535040 -1.6840850 C 4.6104710 -3.5108700 -0.9374090 C 4.7982030 -2.5823150 0.0972450 C 3.8262040 -1.6132690 0.4055380 C 1.2012920 -2.5239100 -2.3002700 C 4.1286850 -0.6317050 1.5224780 C -4.5360310 -0.6183890 -0.0878310 C -3.9629960 2.0583350 0.5714030 C -3.5265670 0.1700570 2.5594220 C -2.0571670 -3.4683780 -1.0041540 C -2.4677220 -2.9276730 1.7378980 C 0.0998730 -3.4308430 0.8553430 H 2.6616540 4.9116740 -2.0956940 H 4.5611250 4.5378850 -0.5127500 H 4.1368310 3.3497900 1.6482140 H -0.4037240 3.3260200 -2.2866280 H 0.4753780 4.8236250 -2.6817700 H -0.6929830 4.7765550 -1.3301830 H 1.0807800 2.7946990 3.1615670 H 2.7962680 2.2975370 3.1526430 H 1.5423470 1.2405830 2.4576820 H 3.2622070 -4.1630000 -2.4998240 H 5.3735250 -4.2612540 -1.1569580 H 5.7194830 -2.6021820 0.6858590 H 0.3782390 -1.9600890 -1.8527100 H 0.8684350 -3.5606780 -2.4689680 H 1.4151510 -2.0918450 -3.2932220 H 4.0896190 0.4120860 1.1672920 H 5.1326380 -0.8212680 1.9359620 H 3.4004500 -0.7059530 2.3453940 H -4.6210030 -0.2749210 -1.1301290 H -5.5016450 -0.4518820 0.4179090 H -4.3159950 -1.6928530 -0.0973490 H -3.3835320 2.7948130 1.1452590 H -4.9861820 2.0104120 0.9797730 H -4.0126850 2.3823340 -0.4740460 H -3.1544400 -0.7792410 2.9559870 H -4.6089260 0.2462780 2.7561390 H -3.0120000 0.9913920 3.0830120 H -3.0412950 -3.0935670 -1.3160240 H -2.1726570 -4.4911670 -0.6090410 H -1.3879230 -3.4970890 -1.8724880 H -2.0308050 -2.6030070 2.6928330 H -2.5207100 -4.0284480 1.7341720 H -3.4859320 -2.5307890 1.6530980 H 0.8414430 -3.5241040 0.0568480 H -0.2647710 -4.4367760 1.1222820 H 0.5788460 -2.9744670 1.7327850 P -1.3551490 0.2629620 -2.0383340 C -2.5399430 1.6205980 -2.4777740 H -2.4156080 1.8758320 -3.5428050 H -3.5712360 1.2752770 -2.3193790 H -2.3490630 2.5028080 -1.8563880 C -2.0151230 -1.0472680 -3.1723750 H -2.1518980 -0.5988730 -4.1710640 H -1.3180220 -1.8896880 -3.2559490 H -2.9869370 -1.4103320 -2.8098580 C 0.1657060 0.7941500 -2.9595790 H -0.1252480 1.2178350 -3.9351300 H 0.7187310 1.5373480 -2.3737790 H 0.8217220 -0.0685310 -3.1195320 C -0.2171630 -0.5354750 3.5807390 H -0.6307930 -1.1400640 4.4026660 H -0.1126690 0.5114390 3.9208490 H -0.9244640 -0.5570170 2.7352910 O 1.0474970 -1.0995450 3.2124330 H 1.2272670 -0.8394810 2.2706860 82 Final Energy = -3010.3264399900 Ru 0.8332110 -0.3960740 0.0078310 S 1.3522540 1.7716870 1.4182930 S -1.5911080 0.1119330 0.8614480 P 1.4354130 -1.5771040 1.8327700 P 2.9913800 -0.4416070 -0.7989950 P 0.1012870 -2.2029260 -1.2173130 C 0.3234050 3.1031050 0.8171040 C -0.8150920 3.5442980 1.5635710 C -1.6520730 4.5425810 1.0263650 C -1.3846380 5.1340220 -0.2184660 C -0.2213330 4.7659250 -0.9093950 C 0.6540570 3.7875960 -0.3946430 C -1.1204620 3.0048130 2.9441670 C 1.9623730 3.5344780 -1.1099340 C -3.1020120 -0.5684720 0.1730190 C -3.7994130 -1.6217610 0.8538290 C -5.0158490 -2.1121920 0.3392700 C -5.5910420 -1.5736010 -0.8192120 C -4.9524460 -0.4985660 -1.4511920 C -3.7330810 0.0228150 -0.9704250 C -3.2669200 -2.2440070 2.1261290 C -3.1543450 1.2243280 -1.6868350 C 0.2330140 -1.6495250 3.2382160 C 2.9360020 -0.9755240 2.7543450 C 1.8747800 -3.3752840 1.6702940 C 4.2242030 0.7868230 -0.1500480 C 4.0679380 -1.9560870 -0.6603580 C 3.1256510 -0.1135330 -2.6220410 C -1.1109210 -3.3791670 -0.4454520 C 1.2708870 -3.4303350 -1.9815010 C -0.8691480 -1.7415950 -2.7322940 H -2.5251460 4.8615620 1.6029400 H -2.0535470 5.8969250 -0.6246500 H 0.0375100 5.2595360 -1.8504950 H -1.1746980 1.9073240 2.9367800 H -2.0745710 3.4110640 3.3191520 H -0.3256200 3.2843620 3.6594300 H 2.8125320 3.8344370 -0.4721960 H 2.0159860 4.1115000 -2.0471380 H 2.0991510 2.4704110 -1.3328020 H -5.5191090 -2.9255600 0.8696520 H -6.5341860 -1.9662400 -1.2067290 H -5.4089030 -0.0345590 -2.3308730 H -2.3701100 -2.8495160 1.9250770 H -4.0234810 -2.9031920 2.5825800 H -2.9720140 -1.4767050 2.8588330 H -2.8125910 1.9905550 -0.9744490 H -3.9061620 1.6698180 -2.3571040 H -2.2858930 0.9479300 -2.2958450 H -0.0157570 -0.6293180 3.5617220 H 0.6873520 -2.2039090 4.0768230 H -0.6879240 -2.1487640 2.9195380 H 3.8525920 -1.1394760 2.1730290 H 3.0199280 -1.5336010 3.7015150 H 2.8408670 0.0968150 2.9746280 H 0.9744120 -3.9790550 1.4952080 H 2.3521110 -3.7195670 2.6028570 H 2.5698890 -3.5290760 0.8367510 H 3.8561460 1.8084130 -0.2927650 H 5.1810210 0.6531650 -0.6828650 H 4.3853370 0.6229540 0.9242810 H 4.2935550 -2.1647220 0.3936700 H 5.0169710 -1.7590150 -1.1857670 H 3.5982580 -2.8403560 -1.1025430 H 2.4394470 -0.7679190 -3.1782590 H 4.1581480 -0.2983600 -2.9624950 H 2.8667520 0.9340200 -2.8296770 H -0.8301260 -3.6295300 0.5836270 H -1.1612060 -4.3065990 -1.0402330 H -2.1032800 -2.9121180 -0.4329530 H 2.0224170 -2.9177140 -2.5979450 H 0.6962210 -4.1186170 -2.6233370 H 1.7771990 -4.0175510 -1.2016900 H -1.6917530 -1.0697680 -2.4575310 H -1.2873400 -2.6570010 -3.1835460 H -0.2231950 -1.2462540 -3.4693940 C 0.2366870 1.4548410 -3.0626280 H 0.7499050 0.6514220 -3.5978570 H -0.7491650 1.6242820 -3.5280080 H 0.8319900 2.3781560 -3.1312960 O 0.0748590 1.0344370 -1.7010670 H -0.4809250 1.6719470 -1.2177900 82 Final Energy = -3010.3185197300 Ru 1.2478650 -0.0176120 -0.2739850 S 0.7484790 2.4285710 -0.6170520 S -1.1364910 -0.3958520 -0.6354820 P 3.4610640 0.6968480 -0.4754160 P 1.8520830 -2.2162120 -0.7724460 C -0.9729190 2.9134830 -0.5361740 C -1.4853800 3.5186220 0.6519480 C -2.8439520 3.8911840 0.7065580 C -3.6969630 3.7033270 -0.3896200 C -3.1768290 3.1650710 -1.5756320 C -1.8254830 2.7762860 -1.6730430 C -0.6017430 3.8421330 1.8414660 C -1.3124160 2.2463720 -2.9942150 C -2.2416400 -1.7780290 -0.3764740 C -2.1165800 -2.8160970 0.6011080 C -3.1516260 -3.7635970 0.7556450 C -4.3138120 -3.7222860 -0.0209520 C -4.4417290 -2.7096880 -0.9844940 C -3.4382070 -1.7459000 -1.1799290 C -0.9169000 -2.9628640 1.5118630 C -3.6630550 -0.6833100 -2.2375550 C 4.7909580 -0.3596500 0.2731480 C 4.0685930 2.3462830 0.1458650 C 3.9395450 0.9104770 -2.2615760 C 2.6328410 -3.3836290 0.4402270 C 3.0481440 -2.3517770 -2.1993670 C 0.5591110 -3.3168330 -1.5273560 H -3.2279060 4.3444530 1.6244750 H -4.7493160 3.9903730 -0.3274430 H -3.8235160 3.0380870 -2.4483470 H -0.0145230 2.9800830 2.1824250 H -1.2088400 4.2076030 2.6856330 H 0.1284910 4.6291250 1.5801350 H -0.5376470 2.9102320 -3.4147870 H -2.1328210 2.1701390 -3.7246060 H -0.8526130 1.2561190 -2.8662970 H -3.0279550 -4.5439550 1.5125180 H -5.1050180 -4.4624960 0.1176860 H -5.3405680 -2.6586680 -1.6053040 H -0.1178830 -2.2773060 1.2215150 H -0.5234960 -3.9923550 1.4762790 H -1.1880440 -2.7600830 2.5613830 H -3.6704530 0.3300100 -1.8024990 H -4.6234460 -0.8502130 -2.7523500 H -2.8563310 -0.6872630 -2.9908460 H 4.6092950 -0.4015610 1.3585110 H 5.7826070 0.0887520 0.0939780 H 4.7867610 -1.3845050 -0.1187440 H 3.3367280 3.1393970 -0.0592970 H 5.0127330 2.5827150 -0.3721960 H 4.2625360 2.3104730 1.2248320 H 3.4995260 0.1334700 -2.8977340 H 5.0359430 0.9094770 -2.3833990 H 3.5475330 1.8874970 -2.5876730 H 3.5093430 -2.9200470 0.9125910 H 2.9459580 -4.3013810 -0.0848070 H 1.9072200 -3.6495420 1.2202420 H 2.5941260 -1.8811970 -3.0851550 H 3.2220280 -3.4184130 -2.4177190 H 4.0140890 -1.8728470 -2.0020870 H -0.2509600 -3.5529800 -0.8328750 H 1.0396240 -4.2556670 -1.8496290 H 0.1320080 -2.8101450 -2.4054060 P 1.2719050 0.0161710 1.9490040 C 2.2458950 1.3914350 2.7225010 H 1.9299440 1.5215900 3.7706590 H 3.3133780 1.1278400 2.7069520 H 2.0910950 2.3234560 2.1664570 C 1.9141290 -1.3817560 2.9858980 H 1.8646680 -1.0815250 4.0465500 H 1.3218640 -2.2940530 2.8461420 H 2.9624670 -1.5867380 2.7241650 C -0.4126340 0.2986340 2.6753430 H -0.3197140 0.6058040 3.7307030 H -0.9296080 1.0747950 2.1001300 H -1.0069180 -0.6183100 2.6144170 C -3.9942710 0.6756150 1.5960370 H -4.0624300 1.4729720 2.3512120 H -3.1382270 0.8765220 0.9334690 H -4.9254840 0.6743880 0.9972140 O -3.8276610 -0.5618820 2.3110040 H -3.6270880 -1.2507600 1.6523170 88 Final Energy = -3126.0085704800 Ru -0.5355880 -0.7582950 0.1472690 S 1.1730180 -2.0370650 -1.2361440 S 1.1000090 1.1121090 0.0475070 P -1.9511390 -2.5203440 -0.4231800 P -2.3737390 0.5571270 0.8393120 C 2.8521390 -1.4033030 -1.2780970 C 3.8576130 -1.9929190 -0.4494140 C 5.1663870 -1.4674240 -0.4643200 C 5.5186070 -0.4086080 -1.3116390 C 4.5563150 0.1073770 -2.1905540 C 3.2328570 -0.3794340 -2.1987820 C 3.5938340 -3.2252590 0.3923480 C 2.2656070 0.1841620 -3.2146140 C 1.1262120 2.7400600 0.8168360 C 0.7199610 3.0335540 2.1527080 C 0.8301170 4.3504900 2.6454820 C 1.3595920 5.3847390 1.8668590 C 1.7997150 5.0913880 0.5676040 C 1.7002630 3.7955300 0.0292430 C 0.1563710 1.9911380 3.0936640 C 2.2440070 3.5624770 -1.3680380 C -3.2637180 -3.0132840 0.7981580 C -1.3235620 -4.2208940 -0.8420160 C -2.8693000 -2.2379050 -2.0185290 C -3.1002720 0.5407370 2.5509920 C -3.9552660 0.3433490 -0.1294450 C -2.2127950 2.3845570 0.5636300 H 5.9197500 -1.9168300 0.1885910 H 6.5361230 -0.0103750 -1.3076620 H 4.8255430 0.9035440 -2.8906100 H 2.7715480 -3.0860230 1.1022800 H 4.4966550 -3.5062000 0.9585620 H 3.3100960 -4.0787920 -0.2482240 H 1.8821130 -0.6055950 -3.8817990 H 2.7591160 0.9506800 -3.8319770 H 1.3997660 0.6393750 -2.7235250 H 0.4913170 4.5523440 3.6660010 H 1.4354520 6.3997100 2.2638750 H 2.2334910 5.8808180 -0.0524210 H -0.1652370 1.0977290 2.5510630 H -0.7020770 2.3955700 3.6533060 H 0.9096090 1.6858770 3.8407550 H 3.0268230 2.7849820 -1.3699820 H 2.6777890 4.4933000 -1.7681950 H 1.4657620 3.2200500 -2.0680720 H -2.7978730 -3.6616050 1.5559980 H -4.0637290 -3.5823350 0.2963370 H -3.7008280 -2.1490570 1.3125530 H -0.6279820 -4.1740790 -1.6910830 H -2.1901410 -4.8425260 -1.1224330 H -0.8149790 -4.6855000 0.0104960 H -3.4187560 -1.2916690 -2.0389520 H -3.5712740 -3.0702570 -2.1932220 H -2.1260840 -2.2271990 -2.8310810 H -3.4237750 -0.4730200 2.8249770 H -3.9755270 1.2110800 2.5649990 H -2.3697630 0.8987970 3.2855930 H -3.7795960 0.5986380 -1.1813090 H -4.7029400 1.0405550 0.2822170 H -4.3589620 -0.6748250 -0.0682010 H -1.4961410 2.8352710 1.2569800 H -3.1984790 2.8547410 0.7130140 H -1.8705710 2.5704350 -0.4635120 P 0.1144420 -1.6772840 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