GRRM 23 January 23, 2023 Saddle wB97XD def2svpp 0 1 1 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8926,-4.0719,2.6466;-4.2359,-4.4936,1.6866;-3.6757,-4.9155,3.3264;-2.9416,-3.5463,2.4504;-4.9484,-3.1438,3.2454;-5.9095,-3.6845,3.3082;-5.1222,-2.2922,2.5606;-4.6073,-2.6136,4.6401;-4.4784,-3.4544,5.3428;-5.4608,-2.0236,5.0201;-3.3482,-1.7433,4.6741;-3.4106,-.9248,3.9362;-2.4643,-2.3462,4.389;-3.0394,-1.1636,6.0255;-1.7761,.6419,7.294;-1.9758,.1061,8.2333;-1.9474,1.7108,7.5023;-.3093,.4916,6.8551;.3295,1.0151,7.5911;-.1928,1.0473,5.9064;.2217,-.9357,6.6616;1.0513,-.8977,5.933;-.554,-1.5687,6.1919;.7485,-1.6329,7.9214;1.6067,-1.0552,8.3144;1.1587,-2.6132,7.6172;-.2688,-1.8506,9.0406;-1.1849,-2.3329,8.658;.1543,-2.4934,9.8319;-.5631,-.9003,9.5179;-3.1982,-1.9471,7.0493;-3.7254,-1.3434,7.787;-2.7425,.1863,6.223;-2.7407,.7956,5.3108;-4.4554,4.0573,8.7652;-3.6852,4.5443,8.1397;-4.3124,4.4051,9.8025;-5.4406,4.4224,8.423;-4.3648,2.536,8.6777;-3.3832,2.1972,9.0457;-5.1063,2.0693,9.3467;-4.6021,2.0224,7.2599;-3.9225,2.5173,6.5425;-5.621,2.3151,6.9404;-4.5506,.4955,7.1232;-4.4947,-.2312,8.1646;-5.1758,.1425,6.2721; -739.259670329151 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.003182732575 0.000767255576 0.046320744173 0.008421603488 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.095023595 0.000047250 0.000108749 0.000161882 0.000247526 0.000388650 0.000514763 0.000846380 0.000918934 0.001012808 0.001248810 0.002050212 0.002686451 0.003009951 0.003279368 0.004229355 0.005026415 0.005170142 0.006913888 0.007430157 0.008189463 0.010582629 0.013198646 0.013925216 0.014800273 0.017489394 0.020162527 0.022650766 0.026538908 0.028620434 0.032249048 0.033189343 0.034673402 0.037051565 0.039012124 0.043909264 0.045365432 0.046673880 0.048918434 0.050127349 0.051297668 0.052874297 0.054052443 0.054644608 0.054793176 0.055458223 0.056036405 0.058511509 0.062129602 0.064200224 0.066619430 0.067842000 0.068284517 0.072069536 0.073624621 0.076194979 0.077693999 0.079353568 0.081990805 0.085835241 0.087135968 0.093902196 0.099565675 0.102780735 0.105436729 0.107150920 0.112186735 0.113987694 0.114726441 0.116110696 0.117246598 0.123633399 0.130591682 0.136603485 0.138161168 0.146880014 0.149294623 0.152144515 0.158983376 0.166631542 0.169787615 0.177430324 0.177945638 0.186223143 0.190477672 0.206336489 0.209210785 0.215872625 0.225495783 0.233587118 0.256473720 0.264173197 0.307752903 0.312672138 0.358969245 0.369593469 0.398345775 0.440831395 0.461456489 0.515090178 0.540466181 0.578863894 0.609401154 0.635656281 0.647646596 0.701713026 0.751691919 0.757382426 0.759669152 0.767937151 0.774806459 0.780931722 0.785013637 0.791410059 0.795276445 0.796001644 0.808828965 0.820292671 0.824946928 0.838793690 0.842285732 0.843058622 0.860688472 0.869282897 0.872833032 0.891225620 0.895458119 0.902421134 0.923091525 0.924098388 0.929741160 0.943389200 1.044128526 1.111627478 1.282326438 2 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.8938,-4.0727,2.6475;-4.2368,-4.4942,1.6873;-3.6759,-4.9163,3.3268;-2.9434,-3.546,2.4516;-4.9506,-3.1459,3.2468;-5.9113,-3.6874,3.3087;-5.1244,-2.2941,2.5622;-4.6095,-2.6152,4.6416;-4.4805,-3.4551,5.3453;-5.4637,-2.0255,5.0209;-3.3508,-1.745,4.6738;-3.4137,-.9293,3.9326;-2.4676,-2.349,4.3894;-3.038,-1.1609,6.0238;-1.7662,.6457,7.284;-1.9713,.1069,8.2205;-1.9404,1.7147,7.4915;-.2949,.4958,6.8573;.3401,1.0158,7.5995;-.1702,1.0536,5.9109;.2306,-.9335,6.6636;1.0603,-.9,5.935;-.5493,-1.5617,6.1944;.7526,-1.6336,7.9236;1.6117,-1.0588,8.3192;1.1605,-2.6148,7.6191;-.2683,-1.8498,9.0399;-1.1848,-2.3288,8.6543;.1516,-2.494,9.8318;-.5615,-.899,9.5171;-3.2081,-1.9304,7.0543;-3.7717,-1.3073,7.7785;-2.7203,.1863,6.2055;-2.7108,.7909,5.2897;-4.4552,4.0529,8.7676;-3.685,4.5356,8.1388;-4.3092,4.4042,9.8033;-5.4401,4.4196,8.4262;-4.3693,2.531,8.6848;-3.3861,2.1903,9.0472;-5.1088,2.0697,9.3602;-4.6155,2.0172,7.2681;-3.9342,2.505,6.5485;-5.6331,2.3165,6.9505;-4.5678,.4961,7.1235;-4.499,-.237,8.1586;-5.1839,.137,6.2701; -739.260211849034 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.002093552869 0.000460370524 0.028736085719 0.008421735029 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.094990763 0.000047271 0.000107293 0.000159794 0.000247931 0.000364890 0.000499402 0.000842092 0.000918590 0.001012135 0.001216554 0.002047471 0.002661213 0.003008487 0.003278139 0.004226804 0.004961700 0.005056097 0.006919639 0.007463859 0.008188239 0.010623373 0.013236484 0.014290478 0.014860371 0.017615828 0.020199661 0.022867062 0.026631283 0.029041989 0.032260860 0.033188974 0.034672509 0.037060239 0.039018972 0.044034861 0.045394558 0.046694179 0.048942906 0.050134756 0.051296721 0.052874211 0.054051258 0.054690375 0.054799150 0.055470987 0.056037654 0.058530410 0.062125400 0.064222007 0.066645856 0.067861897 0.068293351 0.072120351 0.073635817 0.076194739 0.077709805 0.079358359 0.082048354 0.085893816 0.087141188 0.093903020 0.099566458 0.102784689 0.105443668 0.107159532 0.112187159 0.113990445 0.114730022 0.116112714 0.117458717 0.123650173 0.130609639 0.136605078 0.138163908 0.146877539 0.149307433 0.152145215 0.159030578 0.166637115 0.169800863 0.177448321 0.177945696 0.186226177 0.190496173 0.206336437 0.209216575 0.215884730 0.225522336 0.233612474 0.256473447 0.264198342 0.307795998 0.312758894 0.358969687 0.369665452 0.398540502 0.441224905 0.461485613 0.515119302 0.540465992 0.578875832 0.609401138 0.635655794 0.647662581 0.701730993 0.751692682 0.757382680 0.759671158 0.767937277 0.774806481 0.780932122 0.785013858 0.791414574 0.795276412 0.796002697 0.808828982 0.820294347 0.824950096 0.838808352 0.842292734 0.843062764 0.860696245 0.869288255 0.872858887 0.891227091 0.895463072 0.902422161 0.923093785 0.924101766 0.929756080 0.943434001 1.044566402 1.111787187 1.282330223 3 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.8979,-4.0753,2.6505;-4.2413,-4.4977,1.6907;-3.6772,-4.9183,3.3297;-2.9489,-3.5466,2.4533;-4.9557,-3.1504,3.251;-5.915,-3.6942,3.3154;-5.1328,-2.2999,2.5656;-4.6126,-2.6165,4.6442;-4.4818,-3.4547,5.3497;-5.4671,-2.027,5.0236;-3.3542,-1.7456,4.6716;-3.4189,-.9329,3.9272;-2.4721,-2.3511,4.3873;-3.037,-1.1586,6.0207;-1.7574,.6513,7.2739;-1.968,.115,8.2105;-1.9322,1.7215,7.4758;-.2806,.5004,6.8621;.3467,1.0148,7.6151;-.1415,1.0635,5.9205;.2437,-.9294,6.6672;1.0769,-.8969,5.9423;-.5365,-1.5538,6.1935;.758,-1.6342,7.9279;1.6187,-1.0649,8.3282;1.1619,-2.6171,7.6234;-.2693,-1.8464,9.039;-1.1873,-2.3181,8.6477;.1424,-2.4949,9.8318;-.5585,-.8944,9.5164;-3.2131,-1.9222,7.0517;-3.799,-1.2919,7.7725;-2.7073,.1878,6.1934;-2.6863,.7846,5.2718;-4.4518,4.0447,8.7752;-3.683,4.5239,8.1421;-4.298,4.3941,9.8103;-5.4369,4.4164,8.4397;-4.3737,2.5227,8.688;-3.3902,2.1754,9.0435;-5.1118,2.0632,9.3664;-4.6298,2.0181,7.2695;-3.9548,2.5101,6.5476;-5.6507,2.3173,6.962;-4.5779,.5015,7.111;-4.5129,-.2368,8.1435;-5.1849,.1428,6.2514; -739.260411513385 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000864558105 0.000180819184 0.024283849526 0.008420598072 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.094879182 0.000047243 0.000109448 0.000170936 0.000247390 0.000406494 0.000527740 0.000862993 0.000919061 0.001013372 0.001308850 0.002055074 0.002666937 0.003024818 0.003276195 0.004245520 0.005038551 0.005067442 0.006950798 0.007504480 0.008184348 0.010649069 0.013220325 0.014270872 0.014863345 0.017560927 0.020200021 0.022856960 0.026589641 0.028999497 0.032260106 0.033188598 0.034672409 0.037058889 0.039017312 0.044036334 0.045396247 0.046695124 0.048943744 0.050134847 0.051296523 0.052874265 0.054051200 0.054690692 0.054799522 0.055470201 0.056038084 0.058530847 0.062124995 0.064229830 0.066648483 0.067865194 0.068293218 0.072128467 0.073638174 0.076194723 0.077709227 0.079358101 0.082056814 0.085891850 0.087139727 0.093903259 0.099566374 0.102785119 0.105444940 0.107165710 0.112187058 0.113992443 0.114730561 0.116112905 0.117496806 0.123650781 0.130611457 0.136605956 0.138164595 0.146885009 0.149307375 0.152145206 0.159042427 0.166637209 0.169800740 0.177448349 0.177945583 0.186228546 0.190508434 0.206340053 0.209216615 0.215885711 0.225522255 0.233631142 0.256475278 0.264197407 0.307796810 0.312754828 0.358969500 0.369663661 0.398534970 0.441219595 0.461484621 0.515120174 0.540466168 0.578875633 0.609401910 0.635658225 0.647667267 0.701730667 0.751692738 0.757386143 0.759671169 0.767945097 0.774806596 0.780932299 0.785025007 0.791415233 0.795278795 0.796003733 0.808829021 0.820294339 0.824950282 0.838808327 0.842292638 0.843062791 0.860696544 0.869288235 0.872858713 0.891227085 0.895463828 0.902422159 0.923094283 0.924101962 0.929755945 0.943436144 1.044564149 1.111786714 1.282418202 4 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9058,-4.0801,2.655;-4.2529,-4.5063,1.6983;-3.68,-4.9206,3.3358;-2.9589,-3.5501,2.4516;-4.9625,-3.1555,3.2579;-5.9202,-3.7013,3.3294;-5.1453,-2.308,2.5702;-4.6129,-2.6158,4.6473;-4.4781,-3.4513,5.3553;-5.4664,-2.0261,5.0287;-3.355,-1.744,4.6662;-3.4241,-.9327,3.9206;-2.4743,-2.3498,4.3779;-3.031,-1.1556,6.0137;-1.753,.6565,7.2669;-1.9696,.1232,8.204;-1.9294,1.7276,7.4638;-.2723,.5062,6.8676;.3477,1.0181,7.6283;-.1244,1.0726,5.9295;.2545,-.9227,6.6721;1.0937,-.887,5.9543;-.5214,-1.5457,6.1898;.7591,-1.6318,7.9345;1.6201,-1.067,8.3406;1.1605,-2.6159,7.6305;-.2756,-1.8409,9.0393;-1.1946,-2.3053,8.6413;.1274,-2.4943,9.8326;-.5611,-.8882,9.5176;-3.2081,-1.9166,7.0465;-3.8105,-1.284,7.7617;-2.6951,.1889,6.1817;-2.6717,.7837,5.259;-4.4446,4.0334,8.7859;-3.677,4.5136,8.1522;-4.2829,4.3737,9.8229;-5.4299,4.4126,8.4592;-4.3741,2.5118,8.6865;-3.3914,2.1569,9.0363;-5.1123,2.0506,9.3635;-4.6365,2.0185,7.2652;-3.9659,2.516,6.5427;-5.6597,2.3186,6.9649;-4.5853,.5041,7.0957;-4.5255,-.2406,8.1236;-5.1812,.1497,6.2271; -739.260490525601 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000556882644 0.000139313433 0.023121440757 0.008422133500 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.094933640 0.000045304 0.000103397 0.000169192 0.000245665 0.000342889 0.000517680 0.000849508 0.000916702 0.001013572 0.001281381 0.002054703 0.002656958 0.003022247 0.003279502 0.004244928 0.005034169 0.005084113 0.006943145 0.007501054 0.008185305 0.010657519 0.013222272 0.014266973 0.014862145 0.017562550 0.020200019 0.022858328 0.026603033 0.029017170 0.032261058 0.033188710 0.034672451 0.037059276 0.039019737 0.044036312 0.045396130 0.046695611 0.048943701 0.050134884 0.051296797 0.052874412 0.054051508 0.054690745 0.054799403 0.055469728 0.056038144 0.058530915 0.062125004 0.064233537 0.066647689 0.067864034 0.068293205 0.072130765 0.073638193 0.076194617 0.077709596 0.079357965 0.082057263 0.085892546 0.087139573 0.093903058 0.099566814 0.102784895 0.105444855 0.107167268 0.112187093 0.113992164 0.114730253 0.116112970 0.117508720 0.123650328 0.130611408 0.136606536 0.138164077 0.146891258 0.149307450 0.152145890 0.159044639 0.166637212 0.169800872 0.177448239 0.177945502 0.186229140 0.190509195 0.206340632 0.209216758 0.215885854 0.225522428 0.233629322 0.256474184 0.264198457 0.307802631 0.312757706 0.358969670 0.369665382 0.398539938 0.441228113 0.461484892 0.515119563 0.540465852 0.578875719 0.609401672 0.635658151 0.647667962 0.701730469 0.751692744 0.757385179 0.759671093 0.767944008 0.774806535 0.780932225 0.785024740 0.791415225 0.795278911 0.796003622 0.808828998 0.820294339 0.824950248 0.838808158 0.842292501 0.843062726 0.860696118 0.869288236 0.872858181 0.891227024 0.895463847 0.902422131 0.923093484 0.924100819 0.929755831 0.943435853 1.044563500 1.111781105 1.282418452 5 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9159,-4.0865,2.6599;-4.2686,-4.5178,1.7075;-3.6852,-4.9232,3.3436;-2.9707,-3.5566,2.448;-4.9695,-3.1597,3.2647;-5.9263,-3.706,3.3449;-5.1573,-2.3157,2.5742;-4.6118,-2.6137,4.6495;-4.473,-3.4461,5.3603;-5.4631,-2.0225,5.0336;-3.3535,-1.7419,4.6589;-3.4271,-.9314,3.9128;-2.4747,-2.3485,4.3664;-3.024,-1.1529,6.005;-1.7507,.6622,7.2597;-1.9719,.1311,8.197;-1.929,1.7337,7.4528;-.2672,.5131,6.8703;.3465,1.0247,7.6363;-.1125,1.0808,5.9342;.263,-.9149,6.6773;1.1088,-.877,5.9673;-.5079,-1.5377,6.1866;.7569,-1.626,7.9429;1.6163,-1.0636,8.3557;1.1583,-2.6107,7.6409;-.2863,-1.8335,9.04;-1.2045,-2.2925,8.6343;.1084,-2.4907,9.8344;-.5706,-.8807,9.5188;-3.1992,-1.9132,7.0382;-3.8121,-1.2826,7.7487;-2.6889,.192,6.1723;-2.6648,.7863,5.2492;-4.4362,4.02,8.7973;-3.6678,4.5018,8.1659;-4.2704,4.3505,9.8368;-5.4204,4.4065,8.4762;-4.3728,2.4989,8.6853;-3.3919,2.1368,9.0323;-5.113,2.0355,9.3587;-4.6369,2.0173,7.2603;-3.9669,2.5199,6.5407;-5.6605,2.3193,6.9634;-4.585,.5045,7.0803;-4.5317,-.2454,8.1054;-5.1758,.1554,6.2066; -739.260537869314 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000480093167 0.000103478391 0.024464533125 0.008420933642 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.094927012 0.000045683 0.000096299 0.000175446 0.000228567 0.000409437 0.000491172 0.000868646 0.000916727 0.001017275 0.001228046 0.002051840 0.002648842 0.003019780 0.003279983 0.004249169 0.005037357 0.005096035 0.006943685 0.007499119 0.008185283 0.010657441 0.013223564 0.014268196 0.014861918 0.017562941 0.020199753 0.022858387 0.026602660 0.029020130 0.032260943 0.033188726 0.034672502 0.037059668 0.039019597 0.044036586 0.045396089 0.046695638 0.048943648 0.050134819 0.051296338 0.052874142 0.054050449 0.054690344 0.054799331 0.055469243 0.056038190 0.058531075 0.062125455 0.064233941 0.066647614 0.067863526 0.068293578 0.072130855 0.073637954 0.076194587 0.077709530 0.079357535 0.082057387 0.085892334 0.087140221 0.093902903 0.099566751 0.102784931 0.105444842 0.107166982 0.112187028 0.113992161 0.114730022 0.116112922 0.117511904 0.123650428 0.130611435 0.136606421 0.138163595 0.146890275 0.149307353 0.152145043 0.159045466 0.166636674 0.169800651 0.177448817 0.177945671 0.186228928 0.190509495 0.206340561 0.209216949 0.215884480 0.225519413 0.233627816 0.256474059 0.264197368 0.307799247 0.312756501 0.358969078 0.369664140 0.398535954 0.441222949 0.461483437 0.515118761 0.540465729 0.578875188 0.609401885 0.635658109 0.647667687 0.701730444 0.751692720 0.757385287 0.759671481 0.767943624 0.774806510 0.780932161 0.785025168 0.791415300 0.795278961 0.796003584 0.808828999 0.820294322 0.824950337 0.838808516 0.842292400 0.843062666 0.860696071 0.869288241 0.872858463 0.891227032 0.895464042 0.902422109 0.923093086 0.924100704 0.929755674 0.943436510 1.044563493 1.111783025 1.282419056 6 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9279,-4.0927,2.6638;-4.2865,-4.5282,1.7155;-3.6942,-4.9264,3.3502;-2.9833,-3.5649,2.4441;-4.9768,-3.1619,3.2704;-5.9339,-3.7065,3.3581;-5.1674,-2.3205,2.5774;-4.6109,-2.6111,4.6509;-4.4693,-3.4412,5.3639;-5.4594,-2.0177,5.0378;-3.3515,-1.7408,4.6518;-3.4282,-.931,3.9051;-2.4749,-2.3487,4.3556;-3.0164,-1.151,5.9965;-1.7498,.6672,7.2533;-1.9744,.1372,8.1903;-1.9297,1.7388,7.4438;-.2642,.5194,6.8713;.3445,1.0333,7.6395;-.1058,1.0859,5.9352;.2696,-.9078,6.6834;1.1205,-.8688,5.9796;-.4965,-1.5322,6.1875;.7558,-1.6172,7.9528;1.612,-1.0539,8.3706;1.1598,-2.6018,7.6542;-.2941,-1.8246,9.0435;-1.2097,-2.2831,8.632;.0954,-2.4818,9.8401;-.5812,-.8718,9.5207;-3.1891,-1.9104,7.0308;-3.8142,-1.2824,7.7353;-2.6831,.1944,6.1628;-2.6598,.7893,5.2401;-4.4269,4.0053,8.8089;-3.6554,4.4886,8.1825;-4.2606,4.3261,9.8513;-5.4088,4.3995,8.4901;-4.3711,2.485,8.6844;-3.3927,2.1154,9.0304;-5.1148,2.0197,9.3526;-4.6346,2.0154,7.2551;-3.9637,2.5225,6.5397;-5.6577,2.3209,6.9598;-4.5854,.504,7.0642;-4.5404,-.2523,8.0848;-5.1707,.162,6.1838; -739.260569677949 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000312394756 0.000066127053 0.023328083959 0.008422205963 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.094929213 0.000049886 0.000091858 0.000168712 0.000242224 0.000409967 0.000499487 0.000865857 0.000917590 0.001015379 0.001231022 0.002051800 0.002649532 0.003019631 0.003279978 0.004249540 0.005037372 0.005096045 0.006943638 0.007498972 0.008185612 0.010657453 0.013222958 0.014268234 0.014861766 0.017562611 0.020199350 0.022858437 0.026603030 0.029021656 0.032260970 0.033188789 0.034672506 0.037059527 0.039019578 0.044037581 0.045396554 0.046695867 0.048944388 0.050134791 0.051295838 0.052873780 0.054049728 0.054689826 0.054799310 0.055468544 0.056038087 0.058530958 0.062125507 0.064235263 0.066646447 0.067863102 0.068294076 0.072131023 0.073637852 0.076194270 0.077709667 0.079357151 0.082057692 0.085892393 0.087139955 0.093902961 0.099566742 0.102785010 0.105444617 0.107166893 0.112186989 0.113992231 0.114729980 0.116113006 0.117513961 0.123650323 0.130611410 0.136606315 0.138163650 0.146890102 0.149307250 0.152144718 0.159047109 0.166636429 0.169800531 0.177449636 0.177945653 0.186228787 0.190509337 0.206341326 0.209217440 0.215883793 0.225517371 0.233627842 0.256474247 0.264195903 0.307798134 0.312756643 0.358969018 0.369663754 0.398535052 0.441221874 0.461483133 0.515118749 0.540465690 0.578875232 0.609401862 0.635658517 0.647667603 0.701730499 0.751692721 0.757385314 0.759673052 0.767943649 0.774806900 0.780932100 0.785025264 0.791415289 0.795278876 0.796003586 0.808829043 0.820294311 0.824950392 0.838808897 0.842292240 0.843063044 0.860696217 0.869288230 0.872858796 0.891226855 0.895464088 0.902422030 0.923092955 0.924100966 0.929755722 0.943438749 1.044564025 1.111788178 1.282419197 7 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.941,-4.0988,2.6655;-4.3051,-4.5373,1.7207;-3.7069,-4.9302,3.3545;-2.9958,-3.5748,2.4395;-4.9844,-3.1621,3.2727;-5.9428,-3.7034,3.3667;-5.1753,-2.3229,2.5773;-4.611,-2.6075,4.6496;-4.468,-3.4355,5.3645;-5.4567,-2.0113,5.0384;-3.3497,-1.7396,4.6432;-3.4281,-.9306,3.896;-2.4757,-2.3498,4.3444;-3.0098,-1.1495,5.9867;-1.7487,.6716,7.245;-1.9762,.1433,8.1823;-1.9297,1.7435,7.4325;-.2615,.5241,6.8693;.3433,1.0424,7.6378;-.1,1.0866,5.9312;.2756,-.903,6.6904;1.1309,-.8654,5.9919;-.4864,-1.5307,6.1923;.7553,-1.6065,7.9657;1.6082,-1.0403,8.3864;1.1628,-2.5917,7.6733;-.3006,-1.8116,9.0511;-1.2135,-2.272,8.6356;.0849,-2.4664,9.8517;-.5911,-.8577,9.524;-3.1785,-1.9094,7.0212;-3.8119,-1.2854,7.7219;-2.6791,.1964,6.1532;-2.6576,.792,5.2308;-4.4174,3.9905,8.82;-3.6417,4.474,8.1987;-4.2513,4.3028,9.8651;-5.3964,4.3924,8.5022;-4.3693,2.471,8.6849;-3.3935,2.0939,9.0299;-5.1165,2.0048,9.3488;-4.6331,2.012,7.2521;-3.9621,2.5235,6.5399;-5.656,2.3201,6.9589;-4.5848,.502,7.0515;-4.5443,-.2599,8.0685;-5.1671,.1657,6.1675; -739.260589388720 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000445888261 0.000072256679 0.022321495803 0.008426457286 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.094933143 0.000050392 0.000107291 0.000167840 0.000240585 0.000398065 0.000491978 0.000868568 0.000917657 0.001017740 0.001229478 0.002051802 0.002649542 0.003019647 0.003279978 0.004250225 0.005037809 0.005096344 0.006943635 0.007498956 0.008185906 0.010658088 0.013222885 0.014268004 0.014861623 0.017562470 0.020199474 0.022858560 0.026603519 0.029022226 0.032260893 0.033188774 0.034672547 0.037059654 0.039019574 0.044037845 0.045396696 0.046695893 0.048945212 0.050134956 0.051295305 0.052873685 0.054049321 0.054689654 0.054799294 0.055467792 0.056038673 0.058531315 0.062125473 0.064235045 0.066645622 0.067862406 0.068294079 0.072131169 0.073637414 0.076194006 0.077709504 0.079356703 0.082058091 0.085892674 0.087139862 0.093902929 0.099566734 0.102785194 0.105444433 0.107166860 0.112186954 0.113992122 0.114729710 0.116113297 0.117516642 0.123650529 0.130611398 0.136606386 0.138163635 0.146890220 0.149307195 0.152144474 0.159047951 0.166636267 0.169800659 0.177449619 0.177945631 0.186228716 0.190509261 0.206341893 0.209217387 0.215883504 0.225515961 0.233626821 0.256474295 0.264194139 0.307797758 0.312756997 0.358969088 0.369663399 0.398534906 0.441221345 0.461483013 0.515118814 0.540465639 0.578875194 0.609401854 0.635658405 0.647667536 0.701730584 0.751692704 0.757385394 0.759673310 0.767943588 0.774806879 0.780932048 0.785025316 0.791415376 0.795278813 0.796003574 0.808829053 0.820294273 0.824950420 0.838809059 0.842292083 0.843063028 0.860696336 0.869288311 0.872858924 0.891226612 0.895464111 0.902421946 0.923093235 0.924100746 0.929755674 0.943439682 1.044567262 1.111794502 1.282419953 8 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9544,-4.1039,2.665;-4.3232,-4.5435,1.7226;-3.7226,-4.9343,3.3559;-3.0073,-3.5852,2.4348;-4.9917,-3.1603,3.272;-5.9524,-3.6967,3.3702;-5.1805,-2.3222,2.5747;-4.6122,-2.6037,4.6464;-4.47,-3.4305,5.3628;-5.4549,-2.0038,5.0362;-3.348,-1.74,4.6352;-3.4256,-.9317,3.8871;-2.4768,-2.3537,4.3354;-3.0044,-1.1496,5.9777;-1.7478,.6743,7.2368;-1.9771,.1477,8.1746;-1.9296,1.7465,7.4217;-.2597,.5268,6.8651;.3426,1.0514,7.6311;-.0972,1.083,5.9234;.2801,-.9007,6.6977;1.1379,-.8663,6.0022;-.4789,-1.5331,6.2011;.7561,-1.5946,7.9796;1.6059,-1.0235,8.4;1.1672,-2.5808,7.6955;-.3037,-1.7951,9.062;-1.2138,-2.26,8.6456;.08,-2.4441,9.8682;-.5981,-.839,9.5279;-3.1706,-1.9094,7.0128;-3.811,-1.2878,7.7106;-2.6759,.197,6.144;-2.656,.7931,5.222;-4.4089,3.976,8.8311;-3.6298,4.4601,8.2146;-4.2437,4.2806,9.8786;-5.3855,4.3844,8.5138;-4.3671,2.4573,8.6862;-3.3933,2.0742,9.0301;-5.1169,1.99,9.346;-4.6308,2.0081,7.2503;-3.9592,2.5234,6.5414;-5.6533,2.3188,6.9586;-4.584,.4993,7.0406;-4.5476,-.2681,8.0536;-5.1639,.1689,6.1525; -739.260600547783 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000211805647 0.000059421906 0.024518007485 0.008424743185 0.000300000000 0.000200000000 0.002124589244 0.001416392830 -0.094934409 0.000050521 0.000111667 0.000167887 0.000249919 0.000370711 0.000500855 0.000869232 0.000917729 0.001017997 0.001231162 0.002051979 0.002649604 0.003019663 0.003280114 0.004250362 0.005037824 0.005096249 0.006943517 0.007499368 0.008186132 0.010657832 0.013222867 0.014267943 0.014861550 0.017562417 0.020199341 0.022858974 0.026603576 0.029022703 0.032260860 0.033188780 0.034672608 0.037059938 0.039019587 0.044038001 0.045396901 0.046695976 0.048945642 0.050135400 0.051294746 0.052873650 0.054049053 0.054689545 0.054799109 0.055467084 0.056039056 0.058530941 0.062125447 0.064234736 0.066645089 0.067861536 0.068294514 0.072131269 0.073637045 0.076193834 0.077709389 0.079356516 0.082058353 0.085893273 0.087139733 0.093903087 0.099566749 0.102785875 0.105444398 0.107166995 0.112186976 0.113992053 0.114729404 0.116113541 0.117520314 0.123650512 0.130611342 0.136606278 0.138163871 0.146890257 0.149307275 0.152144264 0.159048972 0.166636436 0.169800500 0.177450763 0.177945892 0.186228779 0.190509304 0.206341954 0.209217556 0.215883768 0.225515651 0.233628739 0.256474118 0.264192228 0.307797287 0.312756960 0.358969488 0.369663594 0.398537369 0.441225195 0.461483735 0.515119987 0.540466077 0.578875428 0.609401843 0.635658573 0.647667692 0.701730681 0.751692769 0.757385388 0.759673551 0.767944104 0.774806984 0.780932164 0.785025418 0.791415488 0.795278963 0.796003608 0.808829066 0.820294275 0.824950435 0.838809011 0.842291934 0.843063019 0.860696326 0.869288276 0.872858967 0.891226403 0.895464688 0.902421881 0.923094503 0.924100835 0.929756218 0.943440084 1.044569932 1.111795120 1.282420345 9 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9682,-4.1069,2.6629;-4.3413,-4.546,1.7219;-3.7405,-4.9374,3.355;-3.0183,-3.5945,2.4303;-4.9987,-3.1559,3.2699;-5.9625,-3.6863,3.3709;-5.1839,-2.318,2.5712;-4.6136,-2.5987,4.6424;-4.4737,-3.425,5.36;-5.4527,-1.9943,5.0329;-3.3452,-1.7409,4.6275;-3.4206,-.9334,3.8783;-2.4773,-2.3592,4.3275;-2.9978,-1.1504,5.9691;-1.7457,.6775,7.2275;-1.9765,.1544,8.1668;-1.9275,1.7505,7.408;-.257,.5282,6.859;.3437,1.0597,7.6217;-.0932,1.0766,5.9129;.2844,-.9003,6.705;1.1453,-.8706,6.0129;-.4721,-1.5372,6.2102;.7556,-1.5837,7.9945;1.603,-1.0084,8.4141;1.1687,-2.5717,7.72;-.3087,-1.7769,9.0742;-1.2172,-2.2445,8.6572;.0717,-2.4205,9.8865;-.6048,-.8175,9.5324;-3.1585,-1.9112,7.0041;-3.8038,-1.2929,7.7012;-2.6734,.1971,6.1356;-2.6569,.7938,5.2138;-4.403,3.9625,8.8394;-3.6239,4.448,8.2242;-4.2363,4.262,9.888;-5.3793,4.3737,8.5252;-4.3634,2.4446,8.6876;-3.3896,2.0588,9.0281;-5.1126,1.9754,9.3468;-4.6301,2.0017,7.2503;-3.9614,2.5212,6.5417;-5.654,2.312,6.9629;-4.5812,.4941,7.034;-4.5447,-.2769,8.0445;-5.1609,.1665,6.1452; -739.260605349503 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000263084822 0.000069289474 0.021932817974 0.006430197348 0.000300000000 0.000200000000 0.001710474961 0.001140316641 -0.094933543 0.000050439 0.000104066 0.000163088 0.000242893 0.000387905 0.000508346 0.000875360 0.000917905 0.001017975 0.001231420 0.002051951 0.002649616 0.003019663 0.003280108 0.004250349 0.005037903 0.005096722 0.006943408 0.007499278 0.008186144 0.010658295 0.013224099 0.014268300 0.014861560 0.017563077 0.020199312 0.022860241 0.026604134 0.029024028 0.032260831 0.033188903 0.034672737 0.037060532 0.039019757 0.044038043 0.045396902 0.046695924 0.048946046 0.050135354 0.051294608 0.052873694 0.054048652 0.054689471 0.054799040 0.055466184 0.056040642 0.058531096 0.062125314 0.064235409 0.066645909 0.067861146 0.068295335 0.072131398 0.073637354 0.076193767 0.077709229 0.079356164 0.082058728 0.085894605 0.087139854 0.093903192 0.099566743 0.102788361 0.105444235 0.107167278 0.112186976 0.113991976 0.114729693 0.116115035 0.117529717 0.123652136 0.130611404 0.136606778 0.138163539 0.146890845 0.149307451 0.152144627 0.159051799 0.166636534 0.169800432 0.177451149 0.177946239 0.186228959 0.190509223 0.206343698 0.209218245 0.215884974 0.225516094 0.233635887 0.256474160 0.264192431 0.307797067 0.312762419 0.358969771 0.369663519 0.398537255 0.441224897 0.461483780 0.515120118 0.540466967 0.578875594 0.609401859 0.635660754 0.647667724 0.701731216 0.751692888 0.757385441 0.759675218 0.767944156 0.774807891 0.780932305 0.785025620 0.791415529 0.795278927 0.796003775 0.808829317 0.820294248 0.824950710 0.838809873 0.842291803 0.843063836 0.860696569 0.869288225 0.872859204 0.891226409 0.895465061 0.902421844 0.923095876 0.924100702 0.929756367 0.943442626 1.044576832 1.111799666 1.282420734 10 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9781,-4.1101,2.6612;-4.3525,-4.5485,1.7205;-3.7561,-4.9409,3.3549;-3.0248,-3.6036,2.429;-5.0037,-3.152,3.2652;-5.9705,-3.6769,3.3664;-5.1834,-2.3145,2.5647;-4.6168,-2.5944,4.637;-4.4809,-3.4202,5.356;-5.4536,-1.9858,5.026;-3.3448,-1.7419,4.6218;-3.4167,-.9347,3.872;-2.4795,-2.3642,4.3229;-2.996,-1.1519,5.9633;-1.7459,.6765,7.2233;-1.9773,.153,8.1622;-1.9287,1.7493,7.4038;-.2568,.5279,6.8564;.3429,1.064,7.6168;-.0933,1.0718,5.9078;.2857,-.9008,6.7104;1.1452,-.8749,6.0169;-.471,-1.5419,6.2216;.7594,-1.5748,8.0036;1.6066,-.9956,8.4181;1.173,-2.5642,7.7355;-.303,-1.7614,9.0858;-1.2112,-2.2336,8.6734;.0792,-2.3985,9.9021;-.5999,-.7993,9.5377;-3.1564,-1.9134,6.9981;-3.8042,-1.2963,7.695;-2.6719,.1955,6.1301;-2.6557,.7929,5.2088;-4.3986,3.9537,8.8455;-3.6165,4.4392,8.2339;-4.2332,4.249,9.8955;-5.373,4.369,8.5304;-4.3633,2.436,8.6887;-3.3913,2.0462,9.03;-5.1152,1.9665,9.3448;-4.6284,1.9983,7.2496;-3.9577,2.5192,6.544;-5.6513,2.3108,6.9611;-4.5817,.4911,7.0289;-4.5463,-.2829,8.0369;-5.1602,.1666,6.1377; -739.260605385222 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000298243997 0.000066693980 0.018486525941 0.006391024958 0.000300000000 0.000200000000 0.001508831711 0.001005887807 -0.094934347 0.000021358 0.000056207 0.000166339 0.000274655 0.000397196 0.000573919 0.000902779 0.000919144 0.001019311 0.001236286 0.002051591 0.002649738 0.003019769 0.003280508 0.004250432 0.005037891 0.005097782 0.006943515 0.007499573 0.008186274 0.010660015 0.013226455 0.014268378 0.014861542 0.017564752 0.020199629 0.022863051 0.026605122 0.029025823 0.032260874 0.033189229 0.034673083 0.037062221 0.039020500 0.044038210 0.045397140 0.046695909 0.048946269 0.050135489 0.051295257 0.052873649 0.054048865 0.054690229 0.054799346 0.055466438 0.056042611 0.058530709 0.062125594 0.064236271 0.066649979 0.067861444 0.068299568 0.072131451 0.073640470 0.076193736 0.077709336 0.079356291 0.082062217 0.085896959 0.087141224 0.093903411 0.099566737 0.102795691 0.105444752 0.107167810 0.112187077 0.113991942 0.114729970 0.116118110 0.117549875 0.123654940 0.130612211 0.136607152 0.138164397 0.146893702 0.149307689 0.152145266 0.159052045 0.166637128 0.169800547 0.177456638 0.177951552 0.186229728 0.190509332 0.206347876 0.209222435 0.215888484 0.225517849 0.233659715 0.256474341 0.264192521 0.307797291 0.312768484 0.358971117 0.369664968 0.398537484 0.441228266 0.461483909 0.515120486 0.540472307 0.578875699 0.609403415 0.635671623 0.647669886 0.701731349 0.751692968 0.757385540 0.759677295 0.767945460 0.774811786 0.780933530 0.785025945 0.791417243 0.795280624 0.796004360 0.808829279 0.820294310 0.824952594 0.838809941 0.842292667 0.843064569 0.860696654 0.869288188 0.872871333 0.891226710 0.895490237 0.902421935 0.923098841 0.924101924 0.929756347 0.943445779 1.044584032 1.111803401 1.282421250 11 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9882,-4.1123,2.6629;-4.3643,-4.5498,1.7224;-3.7746,-4.9434,3.3589;-3.0303,-3.6142,2.4315;-5.0073,-3.1444,3.2627;-5.9785,-3.6613,3.3635;-5.1791,-2.3072,2.5597;-4.6185,-2.5861,4.6337;-4.4895,-3.4111,5.355;-5.4515,-1.9703,5.0198;-3.34,-1.7427,4.6183;-3.4052,-.9367,3.8666;-2.4789,-2.3723,4.3221;-2.9893,-1.1526,5.9592;-1.7418,.6793,7.2176;-1.9738,.1597,8.1585;-1.924,1.7531,7.3937;-.2527,.5282,6.8517;.3467,1.0681,7.6095;-.0886,1.067,5.9002;.2899,-.9013,6.7136;1.1528,-.8781,6.0235;-.465,-1.5438,6.2236;.7581,-1.5708,8.0117;1.6042,-.9906,8.4276;1.1727,-2.5612,7.7485;-.3089,-1.7538,9.0906;-1.2169,-2.2248,8.6755;.0691,-2.3903,9.9096;-.6055,-.7904,9.5398;-3.145,-1.9153,6.9936;-3.7928,-1.3002,7.6922;-2.6688,.1957,6.1265;-2.6563,.7934,5.2054;-4.4045,3.947,8.8473;-3.6298,4.4379,8.231;-4.2351,4.2428,9.8964;-5.3835,4.3554,8.5388;-4.359,2.4303,8.6892;-3.3825,2.0474,9.0244;-5.1037,1.9555,9.3495;-4.629,1.9919,7.2513;-3.9645,2.5158,6.542;-5.6549,2.3,6.9686;-4.5765,.4853,7.0296;-4.5364,-.2887,8.0375;-5.1565,.1592,6.1407; -739.260603616671 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000403402897 0.000105781997 0.029120186557 0.008406486720 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.094933302 0.000035820 0.000092152 0.000166200 0.000269553 0.000399464 0.000610513 0.000913696 0.000941005 0.001023759 0.001245860 0.002052345 0.002650314 0.003020066 0.003282599 0.004250782 0.005037934 0.005100151 0.006943681 0.007499327 0.008186146 0.010660133 0.013230956 0.014268412 0.014861540 0.017565830 0.020201152 0.022865174 0.026605053 0.029026595 0.032261039 0.033189590 0.034673682 0.037066203 0.039022673 0.044038185 0.045397277 0.046695963 0.048946583 0.050136154 0.051303269 0.052873641 0.054048632 0.054691649 0.054800521 0.055470593 0.056044806 0.058532454 0.062128288 0.064252136 0.066659065 0.067862040 0.068302500 0.072131672 0.073646795 0.076193729 0.077709435 0.079356584 0.082063171 0.085905107 0.087150613 0.093903504 0.099566760 0.102805473 0.105445528 0.107167744 0.112187203 0.113992090 0.114730703 0.116121487 0.117565878 0.123663685 0.130612734 0.136609981 0.138164526 0.146894189 0.149308140 0.152149650 0.159052101 0.166637209 0.169799996 0.177464513 0.177956305 0.186230107 0.190515726 0.206350778 0.209237946 0.215914642 0.225520700 0.233681258 0.256474212 0.264237209 0.307797196 0.312789351 0.358975489 0.369670105 0.398542933 0.441228223 0.461484118 0.515120492 0.540478895 0.578876328 0.609404133 0.635694131 0.647672919 0.701732916 0.751694228 0.757385836 0.759679934 0.767946976 0.774820494 0.780934548 0.785026189 0.791418575 0.795282761 0.796004992 0.808829851 0.820296490 0.824960705 0.838809950 0.842294612 0.843067318 0.860699451 0.869295679 0.872876705 0.891234993 0.895513197 0.902423636 0.923098667 0.924115769 0.929758677 0.943449526 1.044594397 1.111809257 1.282427541 12 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 8 1 6 1 6 1 1 1 6 1 1 6 1 1 6 8 1 212.15929999999994 AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9735,-4.1064,2.6594;-4.3484,-4.5446,1.7188;-3.7455,-4.9375,3.3508;-3.0234,-3.5948,2.4257;-5.0022,-3.1548,3.2683;-5.9662,-3.6844,3.3707;-5.1877,-2.3165,2.5702;-4.6143,-2.5986,4.6405;-4.4735,-3.4253,5.3575;-5.4525,-1.9941,5.0327;-3.3456,-1.7412,4.624;-3.4219,-.9335,3.8751;-2.4784,-2.3596,4.3228;-2.9964,-1.1511,5.9654;-1.7452,.6777,7.2238;-1.9766,.1555,8.1635;-1.9271,1.7509,7.4031;-.2564,.5277,6.8563;.3439,1.0625,7.6169;-.0926,1.0722,5.908;.2851,-.9013,6.7087;1.1462,-.8747,6.0168;-.4713,-1.5406,6.217;.756,-1.5785,8.0016;1.6032,-1.0011,8.4188;1.1694,-2.5676,7.7319;-.3086,-1.7669,9.0818;-1.2171,-2.2362,8.6665;.0714,-2.4072,9.8969;-.6045,-.8057,9.5361;-3.1558,-1.9124,7.0004;-3.8021,-1.2949,7.6978;-2.6724,.1965,6.1319;-2.657,.7935,5.2103;-4.3992,3.9572,8.8423;-3.6188,4.4423,8.2284;-4.2325,4.2547,9.8915;-5.3746,4.3706,8.5283;-4.362,2.4395,8.6882;-3.3888,2.0517,9.0281;-5.112,1.9705,9.3467;-4.6293,1.9991,7.2503;-3.9608,2.5196,6.5423;-5.6532,2.31,6.9637;-4.5809,.4918,7.0318;-4.5438,-.2806,8.041;-5.1604,.1655,6.1424; 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AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-3.9753,-4.1097,2.6634;-4.3491,-4.5484,1.7226;-3.7532,-4.9403,3.3573;-3.0223,-3.6028,2.4315;-5.0017,-3.1522,3.2669;-5.9682,-3.6776,3.3678;-5.1816,-2.3149,2.5662;-4.6156,-2.5942,4.6388;-4.4796,-3.4198,5.358;-5.4527,-1.9858,5.0274;-3.3439,-1.7413,4.6238;-3.4158,-.9342,3.8739;-2.4783,-2.3633,4.3252;-2.9954,-1.1511,5.9653;-1.7446,.6775,7.2244;-1.9759,.1549,8.1638;-1.9268,1.7506,7.4042;-.2557,.5281,6.857;.3445,1.0624,7.6182;-.0918,1.0735,5.9093;.2859,-.9006,6.7081;1.1468,-.8732,6.0162;-.4704,-1.5395,6.2159;.7571,-1.5788,8.0002;1.6041,-1.0015,8.4179;1.1708,-2.5675,7.7294;-.3072,-1.7688,9.0801;-1.2153,-2.2386,8.6645;.0732,-2.4093,9.8945;-.604,-.8082,9.5351;-3.1554,-1.9126,7;-3.8014,-1.2951,7.6979;-2.6715,.1965,6.132;-2.6558,.7937,5.2106;-4.4039,3.9573,8.8429;-3.6261,4.4453,8.2278;-4.2363,4.255,9.8919;-5.3811,4.3677,8.5306;-4.3621,2.4397,8.6883;-3.3875,2.0548,9.0275;-5.1102,1.968,9.347;-4.6289,1.9989,7.2504;-3.9604,2.5196,6.5426;-5.6529,2.3092,6.9634;-4.58,.4915,7.032;-4.5426,-.2809,8.0413;-5.1595,.165,6.1424; 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