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:-5.6657,-2.1588,1.5149;-4.5749,-2.0807,1.3627;-6.147,-1.9247,.5501;-5.8958,-3.2116,1.759;-6.1604,-1.2208,2.615;-7.2642,-1.2495,2.6431;-5.8891,-.1787,2.3604;-5.6381,-1.5543,4.0146;-5.9449,-2.5753,4.2992;-6.113,-.8768,4.7471;-4.1174,-1.4403,4.1458;-3.7623,-.4519,3.8052;-3.6252,-2.1849,3.4909;-3.6001,-1.6957,5.534;-1.6899,-1.4663,7.177;-1.4747,-2.5173,6.9063;-2.1701,-1.5209,8.1716;-.3765,-.6879,7.2464;-.572,.3414,7.6012;.029,-.5798,6.2234;.6917,-1.3496,8.1204;1.6134,-.7402,8.069;.9478,-2.3319,7.681;.3146,-1.5531,9.5917;1.1604,-2.0533,10.097;-.5374,-2.2528,9.669;-.0194,-.2625,10.3365;-.1829,-.4545,11.4105;.7996,.474,10.2455;-.9379,.2083,9.9458;-4.1541,-2.6537,6.2082;-4.3414,-2.2198,7.2006;-2.6495,-.885,6.1541;-2.273,-.0561,5.5453;-2.4999,3.3662,8.0399;-3.2953,3.7477,8.7044;-2.1702,4.1994,7.3961;-1.6452,3.0747,8.6765;-2.9911,2.1818,7.2098;-3.8264,2.5049,6.5604;-2.1808,1.8597,6.5335;-3.4452,1.0143,8.081;-4.193,1.3806,8.8119;-2.614,.6177,8.6879;-4.1527,-.1355,7.388;-4.4718,-1.1565,8.0724;-4.8516,.2094,6.5912; -739.264555262112 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.002354260505 0.000372754980 0.033590462199 0.008421791669 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104958681 0.000058637 0.000073833 0.000135881 0.000219843 0.000369182 0.000520220 0.000886823 0.000947921 0.001208654 0.001430895 0.001911162 0.002775103 0.003089241 0.003338312 0.004451397 0.004711511 0.005693755 0.006755139 0.007791479 0.009026082 0.011486907 0.011716417 0.013374783 0.017989596 0.019236174 0.020955338 0.024938941 0.025987588 0.028987970 0.030590359 0.032640208 0.034344682 0.035933583 0.037373595 0.039282027 0.042966002 0.043570508 0.046446708 0.048874762 0.050715596 0.052079512 0.052848991 0.053233551 0.053659372 0.056190772 0.056383314 0.058539873 0.059534463 0.065044048 0.066197157 0.070757316 0.073827025 0.075275147 0.076348219 0.077380884 0.077763350 0.080381443 0.080682649 0.084961653 0.092618281 0.094865725 0.099285037 0.104942196 0.106868650 0.110409609 0.112260710 0.113791786 0.115409182 0.116875381 0.122255195 0.129074871 0.133291587 0.136602972 0.140122011 0.142959275 0.149144662 0.151683029 0.154898816 0.162706663 0.168052998 0.176182728 0.179859332 0.188561099 0.197602674 0.198565819 0.204581074 0.215814857 0.223385676 0.227096763 0.262380127 0.275400603 0.302174862 0.310450415 0.357573614 0.375691013 0.392461191 0.424775604 0.468629022 0.518736593 0.553652170 0.588449258 0.610689677 0.619588797 0.634108757 0.706521107 0.749158402 0.753264567 0.770121714 0.771447015 0.777650938 0.780377631 0.781246974 0.792390178 0.795602418 0.802004910 0.810380745 0.819674418 0.824800057 0.826223831 0.842229650 0.849324968 0.853192057 0.867820326 0.883733715 0.901229412 0.902479437 0.906471386 0.918437323 0.923992758 0.928088405 0.935518300 1.058844906 1.113737260 1.288352242 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:-5.6734,-2.1593,1.5183;-4.5832,-2.0787,1.363;-6.158,-1.9279,.5545;-5.8999,-3.2123,1.7648;-6.1669,-1.2208,2.6185;-7.2706,-1.2519,2.6498;-5.8986,-.1785,2.3611;-5.6387,-1.5506,4.017;-5.9449,-2.5705,4.3062;-6.1111,-.8708,4.7493;-4.1173,-1.4379,4.1408;-3.7636,-.4499,3.7972;-3.6307,-2.1834,3.4828;-3.593,-1.6957,5.5275;-1.6768,-1.4657,7.1684;-1.4593,-2.5192,6.9087;-2.1657,-1.5137,8.1592;-.363,-.6873,7.2473;-.5609,.3423,7.6003;.051,-.5794,6.2275;.7001,-1.3484,8.1288;1.6223,-.7388,8.0834;.9598,-2.3307,7.6914;.314,-1.5516,9.5978;1.156,-2.0531,10.1084;-.5395,-2.2501,9.6697;-.0222,-.2604,10.3404;-.1917,-.4515,11.4137;.7983,.4749,10.2533;-.9379,.2116,9.9444;-4.1524,-2.6442,6.2082;-4.3575,-2.1862,7.2016;-2.6284,-.8917,6.1351;-2.2437,-.0719,5.5182;-2.4995,3.3585,8.0413;-3.2901,3.7456,8.7082;-2.1665,4.1887,7.3956;-1.6447,3.061,8.6748;-3.0014,2.1781,7.2129;-3.8392,2.5053,6.569;-2.1979,1.8498,6.5318;-3.4554,1.0109,8.0829;-4.1988,1.3755,8.8194;-2.6239,.6061,8.6842;-4.1614,-.1299,7.3819;-4.4774,-1.1568,8.0581;-4.8538,.2099,6.5786; -739.264743838653 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001043838749 0.000195265747 0.024115818219 0.008423698374 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104906261 0.000058577 0.000084566 0.000138032 0.000184359 0.000372041 0.000531680 0.000887430 0.000950579 0.001209780 0.001430015 0.001906645 0.002776505 0.003089314 0.003327029 0.004442445 0.004722583 0.005672115 0.006732593 0.007798877 0.009121347 0.011417170 0.011768346 0.013390460 0.018028356 0.019248032 0.020983313 0.024918288 0.025996066 0.028992500 0.030591021 0.032642568 0.034350010 0.035934865 0.037372023 0.039296132 0.042977905 0.043574960 0.046446329 0.048885618 0.050716305 0.052076876 0.052851625 0.053233606 0.053655353 0.056189360 0.056387197 0.058539620 0.059532239 0.065044702 0.066196607 0.070757707 0.073826658 0.075276264 0.076348507 0.077381181 0.077763666 0.080382207 0.080683412 0.084966791 0.092626071 0.094864806 0.099285149 0.104956112 0.106868742 0.110420174 0.112260671 0.113792864 0.115409443 0.116875090 0.122260418 0.129074869 0.133291609 0.136604166 0.140130232 0.142964571 0.149145587 0.151682781 0.154898496 0.162706266 0.168052966 0.176182647 0.179859319 0.188561002 0.197607334 0.198565574 0.204582197 0.215816444 0.223389449 0.227095730 0.262379574 0.275428506 0.302176857 0.310469848 0.357576701 0.375728067 0.392468208 0.424810528 0.468628828 0.518738057 0.553652079 0.588449557 0.610689441 0.619588902 0.634108713 0.706524815 0.749158332 0.753264590 0.770123174 0.771448199 0.777651245 0.780377639 0.781248068 0.792391033 0.795602533 0.802005114 0.810382666 0.819674718 0.824800131 0.826225089 0.842230888 0.849325839 0.853193141 0.867820995 0.883733872 0.901230603 0.902479463 0.906474522 0.918437411 0.923992554 0.928088533 0.935523542 1.058901492 1.113750198 1.288351737 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:-5.6886,-2.1591,1.5229;-4.5999,-2.0771,1.3578;-6.1821,-1.9308,.5628;-5.9113,-3.2118,1.774;-6.1738,-1.2187,2.6252;-7.2773,-1.2501,2.6651;-5.9079,-.1768,2.3639;-5.6355,-1.5464,4.0203;-5.941,-2.5653,4.3138;-6.1021,-.8647,4.7545;-4.1128,-1.4364,4.1344;-3.7596,-.4483,3.7907;-3.632,-2.1817,3.472;-3.5828,-1.699,5.5187;-1.667,-1.4678,7.1609;-1.4443,-2.5198,6.9001;-2.1607,-1.5199,8.1488;-.3559,-.6852,7.249;-.5591,.3442,7.5997;.0658,-.577,6.2324;.7027,-1.3426,8.1392;1.6236,-.7306,8.1001;.9685,-2.3246,7.7047;.307,-1.5457,9.6058;1.1454,-2.0475,10.1219;-.5471,-2.2439,9.6722;-.0334,-.2544,10.3464;-.2127,-.4461,11.4181;.7894,.4793,10.2672;-.9446,.2198,9.9427;-4.1403,-2.6485,6.1977;-4.3538,-2.1876,7.1932;-2.617,-.8958,6.1253;-2.2301,-.0781,5.5064;-2.4898,3.3489,8.0436;-3.2723,3.7356,8.7205;-2.1577,4.182,7.4013;-1.6312,3.0414,8.6673;-3.0061,2.1778,7.2109;-3.8487,2.5143,6.5777;-2.2115,1.8493,6.5194;-3.4579,1.007,8.0766;-4.2028,1.3667,8.8141;-2.6262,.6018,8.6768;-4.159,-.1328,7.37;-4.4762,-1.1607,8.0452;-4.848,.2062,6.5639; -739.264776928490 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000739178727 0.000110939325 0.022939108216 0.008423574518 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104897477 0.000058374 0.000082069 0.000127478 0.000208267 0.000374843 0.000542772 0.000886528 0.000954595 0.001207900 0.001426689 0.001902624 0.002777353 0.003091199 0.003322816 0.004456450 0.004723658 0.005690504 0.006735160 0.007799332 0.009105969 0.011413465 0.011766947 0.013390407 0.018025142 0.019248690 0.020984053 0.024915911 0.025999128 0.028994057 0.030591140 0.032643008 0.034350003 0.035939385 0.037371827 0.039298269 0.042984172 0.043578840 0.046446433 0.048888582 0.050717169 0.052077048 0.052852808 0.053233469 0.053656170 0.056189626 0.056387624 0.058539443 0.059531915 0.065044741 0.066196323 0.070758607 0.073826487 0.075275916 0.076349210 0.077380954 0.077763682 0.080383294 0.080683546 0.084967759 0.092633677 0.094864739 0.099285103 0.104966041 0.106868853 0.110422809 0.112260556 0.113792944 0.115410372 0.116877608 0.122279489 0.129074920 0.133291491 0.136604764 0.140131941 0.142981148 0.149145547 0.151685063 0.154898624 0.162706811 0.168052978 0.176183364 0.179859302 0.188561329 0.197610102 0.198567968 0.204585034 0.215820427 0.223389514 0.227094302 0.262381095 0.275448753 0.302183450 0.310468791 0.357581170 0.375735474 0.392481363 0.424824124 0.468628989 0.518741727 0.553652072 0.588449540 0.610697579 0.619589323 0.634108760 0.706532155 0.749160021 0.753264832 0.770125224 0.771448166 0.777651932 0.780377863 0.781248053 0.792391071 0.795603034 0.802006257 0.810383659 0.819675141 0.824800146 0.826226308 0.842230857 0.849327495 0.853194872 0.867821248 0.883734074 0.901234482 0.902479930 0.906478930 0.918437568 0.923993909 0.928088498 0.935527335 1.058974547 1.113751810 1.288353320 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:-5.7051,-2.1575,1.5273;-4.6174,-2.0803,1.3538;-6.2051,-1.9286,.5707;-5.9304,-3.2088,1.7816;-6.178,-1.2134,2.6319;-7.2813,-1.2397,2.6799;-5.9092,-.1731,2.3675;-5.6312,-1.5421,4.0234;-5.9388,-2.5595,4.3198;-6.0902,-.8579,4.7603;-4.1073,-1.4385,4.1281;-3.752,-.4518,3.7826;-3.6338,-2.186,3.463;-3.5722,-1.7035,5.5101;-1.6596,-1.469,7.1555;-1.432,-2.5202,6.8951;-2.1577,-1.5235,8.1413;-.3519,-.6819,7.2507;-.5607,.3473,7.5987;.0756,-.5735,6.2366;.7034,-1.3346,8.1483;1.6225,-.7197,8.1139;.975,-2.3163,7.7167;.2997,-1.5371,9.6127;1.1359,-2.0374,10.1338;-.5537,-2.2365,9.6749;-.0465,-.246,10.3509;-.2331,-.4376,11.4212;.7763,.4882,10.2773;-.9552,.2277,9.941;-4.1274,-2.6549,6.1891;-4.3465,-2.1915,7.184;-2.6069,-.8998,6.1161;-2.2214,-.0801,5.4993;-2.4795,3.337,8.046;-3.254,3.7209,8.7335;-2.1505,4.1742,7.4073;-1.6161,3.0213,8.659;-3.0076,2.1745,7.2087;-3.8536,2.5194,6.5848;-2.22,1.8477,6.5086;-3.4577,.9997,8.0699;-4.2026,1.3558,8.8093;-2.6251,.593,8.6681;-4.1573,-.1386,7.3599;-4.4746,-1.1682,8.032;-4.8431,.1999,6.551; -739.264795496900 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000357288975 0.000069490042 0.024965506200 0.008422971659 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104901971 0.000058953 0.000078841 0.000130664 0.000229166 0.000368777 0.000530225 0.000886885 0.000952915 0.001210232 0.001427219 0.001903098 0.002778314 0.003091220 0.003324397 0.004458624 0.004723464 0.005690227 0.006735418 0.007799509 0.009112780 0.011415563 0.011766842 0.013391183 0.018029803 0.019248560 0.020989803 0.024921128 0.025999674 0.028994870 0.030591093 0.032643349 0.034350197 0.035939457 0.037373428 0.039299414 0.042985375 0.043579416 0.046446513 0.048889244 0.050717178 0.052076863 0.052853359 0.053233284 0.053655959 0.056189949 0.056388160 0.058539546 0.059533466 0.065044739 0.066196225 0.070758828 0.073826735 0.075276372 0.076349038 0.077380881 0.077763721 0.080384851 0.080683402 0.084968149 0.092636842 0.094865457 0.099285133 0.104970283 0.106869098 0.110423826 0.112260406 0.113792846 0.115410226 0.116878119 0.122289017 0.129074832 0.133291521 0.136605128 0.140132745 0.142983806 0.149147332 0.151686027 0.154898633 0.162706580 0.168053250 0.176183215 0.179859641 0.188561465 0.197610003 0.198568929 0.204585631 0.215820014 0.223401166 0.227092743 0.262381300 0.275448470 0.302183251 0.310468401 0.357581262 0.375735330 0.392481846 0.424824218 0.468629105 0.518741704 0.553652544 0.588450279 0.610697621 0.619589365 0.634110038 0.706532179 0.749160337 0.753265076 0.770125129 0.771448113 0.777651919 0.780378223 0.781248247 0.792391985 0.795603032 0.802006289 0.810384735 0.819675326 0.824800107 0.826226322 0.842231263 0.849327533 0.853197058 0.867821204 0.883734049 0.901235119 0.902479946 0.906480077 0.918437351 0.923994161 0.928088930 0.935529679 1.058974201 1.113753344 1.288358222 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:-5.7225,-2.158,1.5318;-4.6353,-2.0909,1.351;-6.2268,-1.928,.5777;-5.9553,-3.2065,1.7912;-6.18,-1.2061,2.6363;-7.2832,-1.2231,2.6918;-5.9044,-.1688,2.3666;-5.6269,-1.5348,4.0252;-5.9395,-2.5493,4.3262;-6.077,-.8454,4.7627;-4.1015,-1.4413,4.1212;-3.7413,-.4574,3.7726;-3.6369,-2.1935,3.455;-3.563,-1.7081,5.5016;-1.6529,-1.4711,7.1494;-1.4196,-2.52,6.8854;-2.1539,-1.532,8.1331;-.3489,-.6785,7.2522;-.5636,.35,7.5983;.0844,-.569,6.2406;.7035,-1.3266,8.1567;1.621,-.7092,8.126;.9802,-2.3083,7.7286;.293,-1.5274,9.6195;1.1271,-2.0264,10.1452;-.5602,-2.2274,9.6787;-.0574,-.2356,10.3545;-.25,-.4264,11.424;.7657,.4986,10.285;-.9638,.2377,9.9394;-4.115,-2.6624,6.1788;-4.3387,-2.1997,7.1734;-2.6004,-.9024,6.11;-2.2159,-.0813,5.4944;-2.4707,3.3252,8.0494;-3.2389,3.7067,8.7453;-2.1437,4.1657,7.4141;-1.6039,3.0025,8.6539;-3.0086,2.1701,7.2083;-3.8572,2.5218,6.592;-2.2266,1.8448,6.5012;-3.4575,.9918,8.0652;-4.204,1.344,8.8047;-2.6252,.5852,8.6634;-4.1532,-.1461,7.3509;-4.4713,-1.1769,8.0214;-4.8379,.1933,6.5417; -739.264804845426 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000225148130 0.000059311743 0.027906091130 0.008412086050 0.000300000000 0.000200000000 0.001998684159 0.001332456106 -0.104899698 0.000051053 0.000080043 0.000157106 0.000257920 0.000368703 0.000527135 0.000886890 0.000957106 0.001210921 0.001427525 0.001903196 0.002779351 0.003091225 0.003324359 0.004460355 0.004723335 0.005690149 0.006736217 0.007799195 0.009115076 0.011415757 0.011766745 0.013392117 0.018030984 0.019248601 0.020989264 0.024922398 0.025999828 0.028995266 0.030591081 0.032643365 0.034350200 0.035939402 0.037373145 0.039299851 0.042985348 0.043579576 0.046446468 0.048889840 0.050717524 0.052076717 0.052853411 0.053233034 0.053655695 0.056191872 0.056389215 0.058539186 0.059533038 0.065045648 0.066195675 0.070758600 0.073826571 0.075276280 0.076348937 0.077380568 0.077763615 0.080384820 0.080683412 0.084968157 0.092637678 0.094865480 0.099285104 0.104973142 0.106869061 0.110424255 0.112260287 0.113792705 0.115410154 0.116878631 0.122294240 0.129075244 0.133291646 0.136604986 0.140133645 0.142987944 0.149147183 0.151686983 0.154898621 0.162707238 0.168053161 0.176183895 0.179859647 0.188561583 0.197610105 0.198569052 0.204585546 0.215825471 0.223400012 0.227092804 0.262382597 0.275449102 0.302183434 0.310469550 0.357582659 0.375736133 0.392483501 0.424828799 0.468629111 0.518743310 0.553652477 0.588450303 0.610698059 0.619590149 0.634110074 0.706532544 0.749160996 0.753266266 0.770126905 0.771448269 0.777652064 0.780378637 0.781248350 0.792391926 0.795603423 0.802006800 0.810385805 0.819675345 0.824800262 0.826227007 0.842234922 0.849329106 0.853197201 0.867822590 0.883734057 0.901236415 0.902480348 0.906482027 0.918437240 0.923994876 0.928089486 0.935532095 1.058976929 1.113761978 1.288359268 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:-5.7305,-2.1624,1.5308;-4.6431,-2.1044,1.3481;-6.2344,-1.9317,.5768;-5.9711,-3.2081,1.7942;-6.1789,-1.2033,2.6325;-7.282,-1.2127,2.6906;-5.897,-.1688,2.3583;-5.625,-1.5305,4.0213;-5.9406,-2.5432,4.3252;-6.072,-.8378,4.7574;-4.0993,-1.4418,4.1155;-3.7366,-.4592,3.7662;-3.638,-2.1957,3.4493;-3.5605,-1.7104,5.4955;-1.6528,-1.4729,7.1465;-1.4192,-2.522,6.8835;-2.1545,-1.5333,8.13;-.3492,-.6801,7.2495;-.5647,.3502,7.5895;.0869,-.5757,6.2387;.7004,-1.3237,8.1605;1.619,-.7081,8.1267;.9761,-2.3089,7.74;.2877,-1.5132,9.6242;1.1193,-2.0121,10.1539;-.5682,-2.2093,9.6873;-.058,-.2152,10.3505;-.2527,-.3985,11.4209;.7683,.5149,10.2773;-.9617,.2598,9.9315;-4.1117,-2.6663,6.171;-4.3386,-2.2041,7.1656;-2.5994,-.9044,6.1059;-2.2152,-.0817,5.4922;-2.4581,3.3105,8.0639;-3.2169,3.6885,8.7725;-2.1341,4.156,7.4338;-1.5859,2.977,8.6556;-3.0107,2.1664,7.2164;-3.8631,2.5289,6.611;-2.237,1.843,6.4989;-3.4586,.9831,8.0669;-4.2041,1.3312,8.8094;-2.6255,.5731,8.6618;-4.1547,-.1511,7.3471;-4.4744,-1.1842,8.0134;-4.8375,.1915,6.5377; -739.264806657833 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000706166706 0.000126436155 0.027964568335 0.008422630360 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104899230 -0.000000849 0.000073143 0.000196504 0.000248017 0.000412593 0.000540123 0.000886899 0.000960772 0.001215120 0.001428128 0.001903547 0.002780406 0.003091204 0.003324154 0.004463831 0.004723230 0.005690605 0.006737461 0.007799090 0.009115303 0.011415840 0.011766730 0.013392404 0.018031688 0.019248443 0.020989395 0.024922724 0.026000114 0.028995380 0.030591056 0.032643327 0.034350174 0.035939380 0.037373084 0.039300181 0.042985356 0.043579691 0.046446468 0.048889791 0.050717476 0.052078165 0.052853498 0.053232894 0.053655454 0.056193096 0.056389803 0.058538970 0.059533274 0.065045648 0.066195829 0.070758456 0.073826863 0.075276254 0.076348929 0.077382949 0.077763931 0.080385737 0.080683231 0.084968142 0.092639265 0.094865487 0.099285075 0.104974673 0.106869061 0.110424526 0.112260162 0.113792589 0.115410587 0.116879562 0.122295162 0.129075237 0.133291980 0.136604876 0.140134889 0.142987261 0.149147228 0.151686988 0.154898616 0.162708589 0.168053464 0.176184010 0.179859647 0.188562814 0.197610730 0.198569005 0.204591090 0.215832240 0.223432704 0.227093566 0.262382599 0.275455752 0.302183650 0.310475837 0.357582690 0.375740431 0.392488628 0.424829438 0.468629255 0.518743665 0.553653638 0.588450638 0.610698405 0.619590244 0.634110116 0.706532556 0.749162414 0.753266251 0.770126883 0.771449601 0.777652951 0.780378874 0.781249597 0.792393427 0.795603382 0.802006839 0.810385584 0.819675434 0.824800660 0.826226897 0.842234737 0.849329125 0.853206338 0.867822513 0.883734005 0.901243448 0.902481454 0.906486822 0.918437897 0.924001481 0.928089598 0.935532078 1.058977050 1.113761710 1.288360625 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:-5.7426,-2.1648,1.5324;-4.655,-2.1195,1.3461;-6.2469,-1.9343,.5784;-5.9937,-3.2065,1.8026;-6.1777,-1.1945,2.63;-7.2809,-1.1924,2.6918;-5.8862,-.1644,2.349;-5.6229,-1.5192,4.0192;-5.9457,-2.528,4.3288;-6.0627,-.8191,4.753;-4.0958,-1.4421,4.1095;-3.7264,-.4627,3.7582;-3.6422,-2.201,3.4432;-3.5566,-1.7133,5.4889;-1.6502,-1.4782,7.1419;-1.415,-2.5261,6.8756;-2.1526,-1.5425,8.1247;-.3475,-.684,7.2481;-.5651,.3469,7.585;.0923,-.5818,6.2386;.6993,-1.324,8.1649;1.6198,-.7114,8.1276;.9725,-2.3132,7.7519;.2846,-1.5011,9.6298;1.1129,-2.0014,10.1633;-.5758,-2.1914,9.6975;-.053,-.1958,10.3472;-.2494,-.3705,11.4188;.7783,.5284,10.2694;-.9534,.2825,9.9245;-4.1071,-2.6716,6.1615;-4.3358,-2.2118,7.157;-2.5969,-.9079,6.1023;-2.2129,-.0833,5.4909;-2.4636,3.3021,8.0736;-3.2301,3.6795,8.7718;-2.1321,4.1472,7.447;-1.5998,2.9701,8.6752;-3.0057,2.1576,7.2225;-3.852,2.5179,6.6097;-2.2254,1.8365,6.5131;-3.4592,.9734,8.0688;-4.2079,1.3208,8.8081;-2.6296,.5619,8.6671;-4.1531,-.1591,7.3443;-4.4734,-1.1942,8.0073;-4.8352,.1859,6.5353; -739.264802879454 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001099673175 0.000239691135 0.029244540403 0.008387514933 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104898853 -0.000122215 0.000074108 0.000215915 0.000255344 0.000486374 0.000655891 0.000894432 0.000959655 0.001213523 0.001429568 0.001903699 0.002780658 0.003091345 0.003325283 0.004465669 0.004723783 0.005692332 0.006737808 0.007799766 0.009115624 0.011415770 0.011766861 0.013393637 0.018031884 0.019249283 0.020990771 0.024922575 0.026000513 0.028995352 0.030591040 0.032643264 0.034350320 0.035939394 0.037373092 0.039300693 0.042985356 0.043579658 0.046446421 0.048889905 0.050717624 0.052080579 0.052853806 0.053232762 0.053655904 0.056197129 0.056388957 0.058538610 0.059533387 0.065050664 0.066206288 0.070758782 0.073827859 0.075275799 0.076348997 0.077393868 0.077773666 0.080386980 0.080683623 0.084969242 0.092640913 0.094865875 0.099285067 0.104978365 0.106868975 0.110424879 0.112259841 0.113792417 0.115418324 0.116882102 0.122295342 0.129076257 0.133292058 0.136606130 0.140138753 0.142988773 0.149148713 0.151686801 0.154899950 0.162708765 0.168053269 0.176183982 0.179860206 0.188573387 0.197610645 0.198569838 0.204632244 0.215940012 0.223602449 0.227093869 0.262382225 0.275538835 0.302183939 0.310500642 0.357582680 0.375775982 0.392542818 0.424829485 0.468629245 0.518745188 0.553657403 0.588451379 0.610702737 0.619590218 0.634110183 0.706532728 0.749163721 0.753267218 0.770132989 0.771454055 0.777653013 0.780378917 0.781252975 0.792408273 0.795605005 0.802006930 0.810385791 0.819676403 0.824801516 0.826227616 0.842242638 0.849329680 0.853246782 0.867834027 0.883734340 0.901317322 0.902508195 0.906495430 0.918437838 0.924008370 0.928089433 0.935540552 1.058977716 1.113764172 1.288360686 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:-5.7431,-2.1681,1.5308;-4.6552,-2.1313,1.3463;-6.2441,-1.9384,.575;-6.0017,-3.2067,1.8055;-6.1731,-1.19,2.6229;-7.276,-1.1805,2.6831;-5.8748,-.1634,2.3372;-5.6219,-1.5119,4.014;-5.9503,-2.5177,4.3274;-6.059,-.8065,4.744;-4.0949,-1.4425,4.106;-3.7203,-.4653,3.7539;-3.6445,-2.2043,3.4414;-3.5582,-1.7153,5.486;-1.6528,-1.4821,7.1411;-1.4184,-2.5302,6.8749;-2.1547,-1.5459,8.1242;-.3497,-.6885,7.2461;-.5671,.3441,7.5782;.0912,-.5908,6.2367;.6952,-1.3258,8.1666;1.6186,-.7178,8.1233;.9632,-2.3196,7.7611;.2819,-1.489,9.6335;1.1069,-1.9928,10.1688;-.5845,-2.1714,9.708;-.0423,-.1757,10.3426;-.2381,-.3413,11.4157;.7957,.5402,10.2584;-.9388,.3084,9.9186;-4.1098,-2.6745,6.1563;-4.3387,-2.2168,7.1527;-2.5992,-.9107,6.1018;-2.2148,-.0852,5.4919;-2.4585,3.2914,8.0851;-3.2153,3.6644,8.7993;-2.1353,4.1418,7.4611;-1.5848,2.9518,8.6717;-3.0143,2.1549,7.2293;-3.8681,2.5233,6.6288;-2.2425,1.8363,6.507;-3.4611,.9656,8.0719;-4.207,1.308,8.8167;-2.6275,.5527,8.664;-4.1557,-.1646,7.3447;-4.4761,-1.2013,8.0052;-4.8376,.1823,6.5365; -739.264802953421 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001174054525 0.000205565758 0.032512426245 0.008391997033 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104898637 -0.000069328 0.000075725 0.000214214 0.000256426 0.000492830 0.000717299 0.000897480 0.000960495 0.001213127 0.001433842 0.001906202 0.002780824 0.003092929 0.003328119 0.004465739 0.004726501 0.005692669 0.006738354 0.007800401 0.009117150 0.011415796 0.011766912 0.013393803 0.018031815 0.019250295 0.020990723 0.024922562 0.026000827 0.028995764 0.030591206 0.032643287 0.034350687 0.035939524 0.037373011 0.039301215 0.042985501 0.043579716 0.046446460 0.048889974 0.050717517 0.052081225 0.052853819 0.053232802 0.053656534 0.056196832 0.056388753 0.058539191 0.059533799 0.065051106 0.066216415 0.070759079 0.073829225 0.075275485 0.076348709 0.077409294 0.077783661 0.080395080 0.080683475 0.084970231 0.092642709 0.094866000 0.099285045 0.104979230 0.106869125 0.110424989 0.112260160 0.113792311 0.115424662 0.116884322 0.122299021 0.129076173 0.133292064 0.136607785 0.140140135 0.142991759 0.149149748 0.151686856 0.154905542 0.162709794 0.168054310 0.176184542 0.179860593 0.188588302 0.197610803 0.198575201 0.204696505 0.215958146 0.223878561 0.227095671 0.262387098 0.275609720 0.302184608 0.310564511 0.357583323 0.375801492 0.392615054 0.424829430 0.468629269 0.518745259 0.553664292 0.588451493 0.610707715 0.619590364 0.634110195 0.706532741 0.749163742 0.753267187 0.770144925 0.771459827 0.777653257 0.780378901 0.781253836 0.792431039 0.795605292 0.802007479 0.810385602 0.819676865 0.824801655 0.826227633 0.842242326 0.849329934 0.853296939 0.867833613 0.883734897 0.901420915 0.902547239 0.906502460 0.918441189 0.924024515 0.928093759 0.935542388 1.058978302 1.113764112 1.288360340 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:-5.7379,-2.1648,1.5315;-4.6505,-2.1168,1.3472;-6.2412,-1.9347,.5769;-5.9868,-3.2071,1.8005;-6.177,-1.1967,2.6289;-7.28,-1.1971,2.6886;-5.8875,-.166,2.349;-5.6236,-1.5214,4.0185;-5.945,-2.5307,4.3272;-6.0654,-.8226,4.752;-4.0971,-1.4419,4.1109;-3.7288,-.4619,3.7602;-3.6414,-2.1996,3.445;-3.5587,-1.7126,5.4907;-1.6518,-1.4774,7.1431;-1.417,-2.5256,6.8775;-2.1539,-1.5408,8.1262;-.3489,-.6835,7.2484;-.566,.3474,7.5856;.0899,-.581,6.2386;.6985,-1.3242,8.1638;1.6191,-.7118,8.1264;.9711,-2.3131,7.7497;.2848,-1.5026,9.6287;1.1132,-2.0038,10.1611;-.5758,-2.1925,9.6962;-.0515,-.198,10.3477;-.2473,-.3738,11.4191;.7802,.5257,10.2704;-.9517,.2812,9.9261;-4.1099,-2.6702,6.1637;-4.3376,-2.2103,7.1592;-2.5985,-.9073,6.1036;-2.2144,-.0832,5.4916;-2.4602,3.3025,8.0726;-3.221,3.679,8.7794;-2.1343,4.1492,7.445;-1.5901,2.9681,8.666;-3.0102,2.1602,7.2217;-3.8611,2.5234,6.6153;-2.2348,1.8389,6.5055;-3.4594,.975,8.0689;-4.206,1.3213,8.811;-2.6271,.5639,8.6641;-4.1542,-.1577,7.3458;-4.4741,-1.1924,8.0094;-4.8367,.1868,6.537; -739.264807505025 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000200964375 0.000042099362 0.032370910328 0.008447583886 0.000300000000 0.000200000000 0.002239202848 0.001492801899 -0.104898901 0.000019173 0.000065647 0.000094208 0.000233829 0.000437023 0.000530144 0.000885726 0.000966455 0.001221504 0.001435542 0.001911047 0.002780888 0.003094093 0.003333758 0.004465354 0.004729792 0.005695041 0.006738784 0.007802150 0.009118617 0.011415952 0.011766839 0.013392774 0.018031702 0.019251523 0.020990130 0.024922562 0.026001401 0.028996246 0.030591449 0.032643352 0.034351330 0.035939858 0.037373177 0.039301411 0.042985546 0.043579985 0.046446588 0.048889700 0.050718174 0.052082174 0.052853811 0.053232845 0.053658265 0.056202708 0.056392071 0.058540167 0.059534740 0.065058398 0.066228686 0.070760331 0.073830694 0.075276705 0.076349526 0.077421045 0.077797245 0.080401227 0.080682945 0.084971645 0.092644577 0.094866176 0.099285168 0.104980314 0.106869560 0.110424912 0.112260970 0.113792916 0.115431410 0.116886339 0.122301216 0.129077078 0.133292133 0.136611186 0.140140997 0.142994007 0.149153422 0.151687523 0.154909679 0.162709514 0.168055535 0.176184848 0.179860486 0.188598311 0.197610704 0.198577405 0.204740923 0.216039994 0.224053342 0.227098133 0.262392732 0.275679999 0.302186341 0.310603271 0.357583953 0.375828374 0.392656026 0.424829403 0.468629742 0.518745210 0.553668208 0.588451740 0.610710592 0.619590560 0.634110267 0.706533182 0.749164165 0.753267591 0.770151073 0.771463561 0.777653364 0.780378927 0.781254494 0.792443278 0.795606583 0.802008085 0.810385746 0.819677338 0.824801912 0.826228292 0.842247730 0.849330029 0.853323646 0.867838102 0.883736010 0.901471987 0.902576005 0.906506195 0.918442832 0.924032683 0.928095813 0.935543394 1.058978564 1.113764451 1.288361327 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:-5.726,-2.1735,1.5311;-4.638,-2.1184,1.35;-6.2276,-1.948,.5746;-5.9689,-3.2174,1.8008;-6.1752,-1.2066,2.6261;-7.2786,-1.2136,2.6818;-5.8906,-.1742,2.3462;-5.6254,-1.5264,4.0184;-5.9428,-2.5372,4.3272;-6.0735,-.8289,4.7497;-4.0997,-1.4386,4.1158;-3.7355,-.4567,3.7658;-3.6376,-2.1939,3.4515;-3.5635,-1.7059,5.497;-1.6552,-1.4702,7.1471;-1.4234,-2.5195,6.8835;-2.1554,-1.5303,8.1313;-.3503,-.6792,7.2481;-.5637,.3511,7.5897;.0839,-.5743,6.2366;.7002,-1.3252,8.1562;1.6193,-.7101,8.1224;.9746,-2.3098,7.7331;.2891,-1.5175,9.62;1.1209,-2.0181,10.1477;-.5675,-2.2131,9.6826;-.0547,-.2207,10.3497;-.2495,-.4062,11.4197;.7729,.5085,10.2781;-.9578,.2565,9.9317;-4.1156,-2.6616,6.1719;-4.341,-2.2005,7.1673;-2.6025,-.9003,6.108;-2.218,-.0776,5.4944;-2.4578,3.3129,8.0673;-3.2122,3.6887,8.7811;-2.1377,4.16,7.4372;-1.5822,2.9787,8.6527;-3.0153,2.171,7.2208;-3.8705,2.535,6.6208;-2.2457,1.8489,6.4988;-3.4597,.9862,8.0711;-4.2035,1.3324,8.8161;-2.6246,.5764,8.6633;-4.1563,-.1477,7.3513;-4.4751,-1.1813,8.0171;-4.8401,.1952,6.5428; -739.264806264074 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000332208551 0.000087033210 0.019642704692 0.005203193828 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.104897948 0.000008092 0.000064935 0.000149886 0.000285680 0.000445052 0.000535869 0.000886771 0.000967127 0.001224750 0.001441585 0.001911630 0.002780585 0.003094505 0.003340011 0.004464096 0.004729877 0.005694594 0.006740006 0.007802294 0.009118551 0.011415980 0.011767102 0.013393606 0.018031753 0.019251750 0.020990023 0.024922963 0.026001915 0.028996293 0.030591489 0.032643755 0.034351964 0.035940284 0.037373303 0.039301409 0.042985613 0.043579981 0.046446632 0.048889656 0.050718745 0.052080745 0.052855139 0.053233335 0.053659757 0.056208603 0.056394146 0.058540300 0.059537104 0.065060854 0.066226753 0.070760672 0.073832001 0.075277469 0.076351187 0.077419742 0.077796431 0.080405929 0.080683019 0.084971966 0.092646566 0.094866149 0.099285480 0.104981702 0.106869795 0.110424858 0.112261557 0.113793336 0.115431105 0.116887505 0.122301686 0.129077690 0.133292255 0.136611596 0.140140853 0.142994707 0.149153527 0.151688515 0.154909961 0.162708688 0.168057684 0.176184941 0.179860558 0.188597767 0.197612945 0.198578239 0.204738081 0.216079650 0.224044011 0.227113170 0.262397789 0.275683729 0.302188650 0.310603178 0.357585393 0.375834146 0.392655938 0.424829371 0.468630248 0.518745548 0.553668193 0.588451724 0.610710597 0.619591345 0.634110363 0.706533432 0.749165773 0.753270089 0.770151880 0.771463572 0.777653412 0.780379184 0.781254427 0.792443474 0.795610309 0.802008951 0.810386169 0.819677872 0.824802346 0.826228522 0.842257390 0.849334013 0.853323423 0.867854136 0.883736746 0.901472928 0.902576429 0.906507441 0.918443820 0.924032471 0.928107294 0.935546403 1.058980355 1.113774900 1.288370670 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:-5.7332,-2.167,1.5311;-4.6457,-2.1146,1.3481;-6.2362,-1.9385,.576;-5.9782,-3.2104,1.7994;-6.1773,-1.2012,2.6285;-7.2804,-1.2057,2.6867;-5.8912,-.1693,2.3496;-5.6246,-1.5246,4.0187;-5.9434,-2.535,4.3266;-6.0694,-.8275,4.752;-4.0986,-1.4404,4.1129;-3.7329,-.4592,3.763;-3.6397,-2.1963,3.4472;-3.5606,-1.71,5.4931;-1.653,-1.4747,7.1444;-1.419,-2.5232,6.8793;-2.1545,-1.5372,8.1279;-.3495,-.6816,7.2486;-.5654,.3489,7.5877;.0878,-.5779,6.2382;.6991,-1.3243,8.1612;1.619,-.7107,8.1254;.9726,-2.3114,7.7436;.2863,-1.5083,9.6256;1.116,-2.0091,10.1563;-.5726,-2.2006,9.691;-.0533,-.2069,10.3488;-.2487,-.3865,11.4197;.7765,.5192,10.2738;-.9548,.2713,9.9287;-4.112,-2.6669,6.167;-4.3388,-2.2064,7.1624;-2.5999,-.9047,6.1051;-2.2157,-.0812,5.4924;-2.4585,3.3064,8.0699;-3.2172,3.6831,8.7784;-2.1338,4.1528,7.4413;-1.5871,2.972,8.661;-3.0111,2.1641,7.221;-3.8631,2.5275,6.6163;-2.2376,1.8421,6.5033;-3.4593,.9795,8.0694;-4.205,1.3262,8.8122;-2.6264,.5688,8.664;-4.1549,-.1537,7.3477;-4.4744,-1.1879,8.0123;-4.8378,.1901,6.5389; -739.264807980204 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000035670135 0.000008816332 0.016325031190 0.004307097153 0.000300000000 0.000200000000 0.012615595760 0.008410397173 -0.104897782 0.000008974 0.000051003 0.000174915 0.000287325 0.000439954 0.000527485 0.000886440 0.000969606 0.001237180 0.001442521 0.001913225 0.002780631 0.003094586 0.003340754 0.004463541 0.004729940 0.005694537 0.006741125 0.007802069 0.009118310 0.011416239 0.011766732 0.013393645 0.018032034 0.019251819 0.020990042 0.024922806 0.026002017 0.028996394 0.030591470 0.032643722 0.034352204 0.035940366 0.037373394 0.039301779 0.042985723 0.043580217 0.046446752 0.048889558 0.050719557 0.052080069 0.052855705 0.053233211 0.053660372 0.056210523 0.056395504 0.058542302 0.059538318 0.065067568 0.066226213 0.070761628 0.073832329 0.075278032 0.076351220 0.077419957 0.077795915 0.080407420 0.080682794 0.084972104 0.092647145 0.094866102 0.099285522 0.104982183 0.106870087 0.110425186 0.112261985 0.113793594 0.115431230 0.116887911 0.122301699 0.129078651 0.133292249 0.136612594 0.140141246 0.142994276 0.149155156 0.151688182 0.154910465 0.162708632 0.168058116 0.176184933 0.179860438 0.188597425 0.197613290 0.198577978 0.204737447 0.216106345 0.224046891 0.227118107 0.262404239 0.275687756 0.302189421 0.310603087 0.357585950 0.375837119 0.392656353 0.424829389 0.468630647 0.518745627 0.553668938 0.588452361 0.610710840 0.619591365 0.634111776 0.706535509 0.749168226 0.753271117 0.770151757 0.771463972 0.777653426 0.780379360 0.781255222 0.792444812 0.795611979 0.802009058 0.810386624 0.819678177 0.824802438 0.826229236 0.842267874 0.849334629 0.853324105 0.867859295 0.883737069 0.901474001 0.902577249 0.906511265 0.918444642 0.924032739 0.928107178 0.935547374 1.058980613 1.113780562 1.288370737 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:-5.7375,-2.1747,1.5352;-4.65,-2.1274,1.3506;-6.2407,-1.949,.5795;-5.9864,-3.216,1.809;-6.1767,-1.2015,2.6283;-7.2798,-1.2019,2.6881;-5.8873,-.1719,2.3439;-5.6235,-1.52,4.0195;-5.9445,-2.5284,4.3322;-6.0659,-.8183,4.7501;-4.097,-1.4393,4.1119;-3.7294,-.4594,3.76;-3.6407,-2.1975,3.4471;-3.5585,-1.7082,5.4919;-1.6509,-1.4719,7.1431;-1.4146,-2.5195,6.8764;-2.1533,-1.537,8.1259;-.3488,-.6766,7.2501;-.5667,.3523,7.5931;.0884,-.5683,6.2402;.7008,-1.3207,8.1604;1.619,-.704,8.1286;.9778,-2.3047,7.7379;.2872,-1.5135,9.6233;1.1185,-2.0132,10.1525;-.5688,-2.2099,9.6843;-.059,-.2172,10.3524;-.2544,-.4028,11.4222;.7674,.5132,10.2816;-.9624,.2585,9.9338;-4.1092,-2.6653,6.166;-4.3364,-2.2047,7.1613;-2.5981,-.9023,6.1037;-2.2143,-.0786,5.491;-2.4596,3.3091,8.069;-3.2199,3.6861,8.7758;-2.134,4.1553,7.4405;-1.5892,2.9754,8.6622;-3.0097,2.1659,7.2196;-3.8605,2.5284,6.6129;-2.2344,1.8437,6.5039;-3.459,.9817,8.0681;-4.2058,1.3289,8.8095;-2.6269,.5714,8.6641;-4.1535,-.1519,7.3463;-4.4727,-1.1862,8.0109;-4.8366,.1915,6.5374; -739.264807620562 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.000198147151 0.000045568701 0.014296976498 0.003752664232 0.000300000000 0.000200000000 0.002271039470 0.001514026314 -0.104897899 0.000034032 0.000051216 0.000205548 0.000303713 0.000427723 0.000519501 0.000887010 0.000975162 0.001254179 0.001443707 0.001920649 0.002781456 0.003095194 0.003343441 0.004465527 0.004732262 0.005694522 0.006741394 0.007803773 0.009118693 0.011416513 0.011766673 0.013393890 0.018032548 0.019252142 0.020989878 0.024922686 0.026002194 0.028997362 0.030591502 0.032643741 0.034352337 0.035940680 0.037373409 0.039301662 0.042985875 0.043580689 0.046446772 0.048889769 0.050720089 0.052080509 0.052855818 0.053233278 0.053660377 0.056211797 0.056402501 0.058540895 0.059537858 0.065068758 0.066225787 0.070761725 0.073832713 0.075281808 0.076351284 0.077419161 0.077796342 0.080408383 0.080682887 0.084973567 0.092647546 0.094866641 0.099285482 0.104982454 0.106870807 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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:-5.7343,-2.1674,1.5319;-4.6467,-2.1164,1.3485;-6.2373,-1.9387,.5769;-5.9806,-3.2103,1.8009;-6.1769,-1.2003,2.6289;-7.28,-1.2034,2.6876;-5.8897,-.1688,2.3493;-5.624,-1.5234,4.0191;-5.9437,-2.5335,4.3277;-6.068,-.8255,4.7522;-4.0978,-1.4407,4.1128;-3.7313,-.4599,3.7623;-3.6399,-2.1973,3.4473;-3.5598,-1.7102,5.4929;-1.6524,-1.4745,7.1445;-1.4182,-2.523,6.8795;-2.154,-1.5371,8.1279;-.349,-.6813,7.2488;-.5651,.3492,7.5881;.0883,-.5773,6.2385;.6996,-1.324,8.1614;1.6193,-.71,8.1262;.9737,-2.3108,7.7433;.2865,-1.509,9.6256;1.1164,-2.0096,10.1563;-.572,-2.2019,9.6904;-.0543,-.2082,10.3493;-.2499,-.3886,11.42;.7751,.5184,10.275;-.9559,.2696,9.9291;-4.1111,-2.6671,6.1668;-4.338,-2.2066,7.1623;-2.5993,-.9047,6.105;-2.2151,-.0812,5.4923;-2.4595,3.3068,8.0689;-3.2181,3.6832,8.7779;-2.1356,4.1534,7.4402;-1.5876,2.9729,8.6596;-3.0119,2.1643,7.2202;-3.8643,2.5274,6.6159;-2.2385,1.8426,6.5022;-3.4594,.9795,8.0689;-4.2052,1.326,8.8117;-2.6262,.5694,8.6634;-4.1545,-.154,7.3473;-4.4737,-1.1882,8.0121;-4.8376,.1895,6.5385; 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