GRRM 23 January 23, 2023 Saddle wB97XD def2svpp -1 1 1 6 1 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 6 1 8 6 1 1 1 6 1 1 6 1 1 6 8 1 216.148 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-774.605062077678 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.003421872484 0.000355605696 0.027313341324 0.008703663937 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.005327044 0.000043119 0.000076413 0.000119363 0.000296740 0.000353290 0.000528896 0.000988110 0.001027185 0.001253099 0.001778818 0.002607796 0.002726844 0.003022091 0.003410379 0.003841162 0.004948128 0.005853906 0.006521788 0.007483858 0.008267248 0.011643962 0.013408335 0.015383898 0.020530581 0.021205130 0.024449982 0.025862455 0.027998884 0.029785877 0.031568149 0.032425781 0.034169036 0.035789661 0.039774408 0.041186518 0.044472722 0.046432531 0.047413789 0.050650694 0.051362043 0.052250345 0.054194608 0.058439215 0.058657955 0.063731791 0.065422717 0.067363040 0.072397669 0.074105812 0.075447276 0.076907039 0.077994841 0.078782091 0.080453317 0.081423635 0.085877143 0.098470438 0.100315652 0.106469269 0.107432739 0.109836763 0.112001162 0.112485366 0.115485867 0.129468472 0.134701198 0.137324092 0.138753332 0.141329537 0.144557205 0.154347321 0.160302315 0.167607536 0.168284714 0.174965496 0.178540322 0.189631916 0.197107367 0.204944894 0.209156211 0.211176923 0.226960700 0.248247489 0.252143068 0.292257218 0.298546978 0.345093720 0.372403479 0.418236982 0.425141509 0.465582907 0.527258751 0.533549659 0.590142349 0.604454428 0.609855040 0.647381870 0.731366307 0.743714973 0.748139489 0.750203801 0.772600083 0.776977654 0.778797356 0.781852309 0.787480523 0.792591606 0.803713802 0.813897617 0.816563870 0.825198745 0.852711150 0.855619369 0.859715007 0.862636020 0.880574396 0.893334428 0.901638188 0.907068007 0.920493216 0.927248592 0.935298106 0.966910627 1.449304348 1.568872851 2 6 1 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 6 1 8 6 1 1 1 6 1 1 6 1 1 6 8 1 216.148 AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-.8217,-3.0101,10.694;-.7719,-2.9755,11.798;-.6417,-1.9932,10.3107;.0033,-3.6389,10.3188;-2.1726,-3.541,10.223;-2.9827,-2.8885,10.6011;-2.3497,-4.5467,10.6541;-2.308,-3.6512,8.7039;-3.2747,-4.1344,8.4632;-1.4892,-4.2704,8.2983;-1.1176,-1.98,7.4533;-.1939,-.1705,5.9669;.749,-.7183,6.1526;.0196,.8958,6.1866;-.5534,-.3038,4.476;.2476,.1671,3.8704;-1.4776,.2751,4.2706;-.7687,-1.7481,4.0244;-1.5284,-2.2018,4.6847;.1592,-2.3264,4.1988;-1.2134,-1.9157,2.5683;-2.1623,-1.3659,2.4129;-1.4454,-2.9823,2.3851;-.1898,-1.4506,1.5321;-.5307,-1.6618,.5019;-.0019,-.3654,1.6061;.7782,-1.9642,1.6801;-.1329,-2.7175,7.4988;-1.2253,-.6754,6.9305;-2.2433,-.2764,6.8381;-2.3098,-2.4025,8.0715;-3.0023,.866,11.8002;-2.8535,1.1844,12.8489;-3.3979,-.1663,11.8121;-3.7826,1.5126,11.3582;-1.708,.942,10.9925;-1.3059,1.9717,11.0173;-.9436,.2993,11.4711;-1.885,.5147,9.5309;-2.5831,1.2073,9.0267;-2.3132,-.4999,9.4774;-.5565,.5717,8.784;-.1055,1.6401,8.3754;.1385,-.2756,9.0229; -774.604867033979 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.002058349829 0.000297277984 0.026800442663 0.008704094945 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.003774169 0.000043076 0.000055943 0.000116977 0.000272476 0.000341361 0.000521665 0.000967687 0.000988976 0.001220349 0.001767565 0.002607409 0.002710653 0.003018039 0.003384560 0.003788768 0.004924950 0.005826398 0.006488902 0.007463495 0.008067980 0.011643831 0.013372525 0.015366384 0.020494899 0.021204139 0.024450598 0.025861232 0.027998119 0.029779572 0.031565846 0.032425747 0.034164255 0.035787517 0.039774181 0.041186541 0.044444419 0.046431087 0.047413256 0.050649827 0.051358893 0.052250305 0.054194403 0.058439222 0.058658109 0.063731984 0.065421694 0.067362523 0.072395996 0.074108679 0.075447355 0.076906853 0.077994780 0.078783571 0.080452869 0.081423734 0.085880159 0.098470476 0.100315739 0.106472027 0.107433849 0.109836709 0.112001494 0.112485365 0.115485826 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-774.604787840282 0.000000000000 Maximum Force|RMS Force|Maximum Displacement|RMS Displacement 0.001047601829 0.000144084955 0.026779694025 0.008703334815 0.000300000000 0.000200000000 0.001500000000 0.001000000000 -0.003515625 0.000042884 0.000059317 0.000116802 0.000300264 0.000345757 0.000516555 0.000976252 0.000990531 0.001224456 0.001769754 0.002607378 0.002705959 0.003016732 0.003380344 0.003787520 0.004917371 0.005827998 0.006475013 0.007466329 0.008089816 0.011643671 0.013373014 0.015368115 0.020506165 0.021203766 0.024449979 0.025863382 0.027998655 0.029777991 0.031566370 0.032425713 0.034163435 0.035787264 0.039774279 0.041186535 0.044441181 0.046431002 0.047413250 0.050649218 0.051360525 0.052250305 0.054194947 0.058439154 0.058658262 0.063731645 0.065421543 0.067362294 0.072395120 0.074106430 0.075447143 0.076906695 0.077994706 0.078782132 0.080452107 0.081423973 0.085878245 0.098470599 0.100315739 0.106471675 0.107433890 0.109836850 0.112002012 0.112485360 0.115486102 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AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-.8132,-2.9873,10.704;-.7468,-2.9549,11.8074;-.6374,-1.9705,10.3189;.0052,-3.6161,10.3143;-2.1719,-3.514,10.2514;-2.9748,-2.8589,10.6407;-2.3462,-4.519,10.6855;-2.3279,-3.6255,8.7341;-3.3011,-4.1032,8.5079;-1.5182,-4.2518,8.3207;-1.1394,-1.9734,7.4541;-.2101,-.1801,5.9514;.7307,-.7285,6.1462;.0046,.8868,6.1677;-.5557,-.3137,4.457;.2455,.1652,3.8583;-1.4837,.2574,4.2469;-.7554,-1.7587,4.0012;-1.5105,-2.2224,4.66;.1785,-2.3277,4.174;-1.197,-1.9245,2.544;-2.1507,-1.3826,2.3901;-1.4192,-2.9923,2.3556;-.1771,-1.4454,1.5105;-.5175,-1.6519,.479;.0036,-.3596,1.5917;.7945,-1.9534,1.654;-.1559,-2.7151,7.5084;-1.2515,-.6872,6.9015;-2.2627,-.2691,6.8277;-2.3283,-2.38,8.0975;-3.0055,.8262,11.8064;-2.8624,1.1135,12.8647;-3.4082,-.2032,11.7849;-3.7768,1.4912,11.3759;-1.7048,.9146,11.0114;-1.2941,1.9399,11.068;-.9495,.2515,11.4765;-1.8783,.5289,9.5376;-2.5636,1.2435,9.0465;-2.3178,-.4789,9.4549;-.5448,.5885,8.8048;-.0895,1.6483,8.3899;.1364,-.2774,9.009; 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AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-.8095,-2.9727,10.7041;-.7368,-2.9267,11.8066;-.6199,-1.9641,10.3042;-.0029,-3.6192,10.3185;-2.1784,-3.4848,10.2654;-2.9698,-2.816,10.6554;-2.3627,-4.4839,10.709;-2.3479,-3.6054,8.7501;-3.3259,-4.079,8.536;-1.5454,-4.2394,8.3343;-1.1583,-1.9683,7.4508;-.2232,-.1832,5.9408;.7171,-.7293,6.1441;-.0119,.8848,6.1557;-.5558,-.3205,4.4436;.2458,.1648,3.8504;-1.4873,.2424,4.2262;-.7394,-1.7677,3.9883;-1.4889,-2.2393,4.648;.2011,-2.326,4.1608;-1.1794,-1.9386,2.5313;-2.1413,-1.4108,2.3786;-1.3856,-3.0096,2.3417;-.1672,-1.4426,1.498;-.5045,-1.6531,.4663;-.0033,-.354,1.5806;.8125,-1.9357,1.6406;-.1766,-2.7133,7.5107;-1.2711,-.6911,6.8828;-2.2784,-.2639,6.8165;-2.3465,-2.3646,8.105;-2.9965,.7894,11.8218;-2.8499,1.0541,12.8852;-3.3982,-.2394,11.7797;-3.7698,1.4627,11.4084;-1.6985,.8949,11.0245;-1.2891,1.9191,11.1006;-.9413,.2235,11.4736;-1.877,.5374,9.5444;-2.5612,1.2624,9.0678;-2.318,-.4679,9.4445;-.5458,.6051,8.8103;-.0959,1.6634,8.3903;.1344,-.2645,8.9967; 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