Gaussian 16 GINC-EXP-3-14 TVU3 Template file ES64L-G16RevC.01 25-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 46 46 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd nosymm def2svp SCRF=(solvent=DiMethylSulfoxide) 378.24741919999974 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3814,1.5182,-3.1339;1.0453,.5591,-1.7129;.1403,1.6893,-2.2987;-.8009,1.3931,-2.748;.055,2.6063,-1.7265;1.2473,.0194,-3.1649;2.1461,-.5534,-3.3629;.3789,-.3881,-3.67;2.2808,1.4907,-1.9269;2.3317,2.3952,-1.3312;3.2489,1.017,-2.0434;1.757,2.6303,-4.7293;3.441,2.6126,-4.4609;1.6274,4.0665,-3.8174;1.9192,1.2928,-5.7734;2.0607,3.5863,-6.0388;.1058,2.7403,-5.1413;.7617,-.2619,-.5067;.4098,-1.2876,.9978;.5384,.2487,.9308;-.3654,.8243,1.1098;1.396,.69,1.4306;-.4369,-1.2056,-.2912;-.4709,-2.1001,-.9049;-1.4151,-.7412,-.2041;1.6575,-1.3642,.0906;2.5991,-1.0447,.5273;1.7748,-2.2719,-.4924;.1214,-2.1229,2.2157;.8896,-1.9416,2.9845;-.8574,-1.8423,2.6328;.1312,-3.4845,1.8345;-.2215,-4.3673,2.875;.0382,-5.3629,2.4997;.3826,-4.1657,3.7717;-1.6919,-4.3363,3.2264;-2.633,-4.0959,2.2319;-2.119,-4.5643,4.5286;-3.9846,-4.076,2.5249;-2.2932,-3.9165,1.2236;-3.468,-4.5581,4.8393;-1.396,-4.7517,5.3081;-4.3789,-4.3115,3.8289;-4.7248,-3.8864,1.7639;-3.8161,-4.736,5.8443;-5.7046,-4.2968,4.129; g16 Output=DualBCP_Min_DMSO_000004.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd nosymm def2svp SCRF=(solvent= 1/7=10,10=4,18=20,19=11,26=3,38=1,71=5/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=21,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=11,26=3,71=5/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=21,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,18=20,19=11,26=3,71=5/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Template file Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.7471 1.5057 1.5051 1.5055 1.9806 1.5619 1.5622 1.5621 1.4864 1.0841 1.0842 1.0841 1.0841 1.0842 1.0841 1.7054 1.7062 1.7045 1.6496 1.7054 1.5418 1.5407 1.5408 1.5431 1.5444 1.5445 1.5048 1.0863 1.0863 1.0854 1.0863 1.086 1.0851 1.1019 1.1004 1.414 1.4094 1.0952 1.0998 1.5121 1.3901 1.3893 1.3832 1.079 1.3843 1.0796 1.3825 1.0784 1.3825 1.0783 1.3592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 92.9307 92.8539 122.6346 92.9578 124.0153 122.8704 88.641 88.5868 126.4086 88.6483 126.02 126.2634 117.0442 116.9802 117.4318 117.3601 112.4276 117.1295 117.0826 117.3524 117.3438 112.3666 116.9602 117.0844 117.3456 117.4121 112.4367 93.1342 91.5895 94.0643 92.706 89.9799 89.6738 87.0857 87.1573 90.07 87.189 89.7011 87.0802 126.9624 126.8882 126.7867 87.6926 87.6892 87.701 87.5115 87.5113 127.142 87.4365 126.863 127.0642 73.9081 116.7145 116.694 116.8092 116.761 111.4533 73.9028 116.7469 116.7428 116.4446 116.7113 111.6809 73.8961 116.7082 116.9336 116.719 116.386 111.6153 109.8578 109.6171 108.3628 108.2838 109.9858 110.7287 113.7249 104.8934 110.4702 113.7073 108.4057 109.1994 109.9296 119.7068 120.892 119.3946 120.8266 118.9563 120.2155 120.6125 119.9565 119.4306 118.4305 121.5836 119.9855 118.6089 121.5332 119.8574 122.1243 118.9832 118.8922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 4 7 13 1 1 4 7 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.7908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7572 180.2198 185.8402 185.6538 179.1032 180.017 181.2545 180.2122 180.0377 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 20 23 26 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -64.6186 157.6025 -157.7304 64.4907 69.6435 -68.1354 -157.5499 64.5283 -64.5367 157.5415 69.1351 -68.7867 -64.4875 157.6913 -157.5735 64.6052 67.9733 -69.8479 146.1529 56.086 -123.9517 -34.0593 -93.4868 176.4462 -3.5915 86.3009 27.1927 -62.8742 117.0881 -153.0195 66.3199 -154.8654 155.001 -66.1844 -69.1927 69.6219 155.0611 -66.3641 66.443 -154.9822 -69.1481 69.4268 66.1551 -155.0613 154.8286 -66.3877 -69.7549 69.0287 -59.0486 61.0686 -179.0273 -179.034 -58.9168 60.9873 61.151 -178.7319 -58.8278 -179.9274 67.7188 -67.6256 43.8927 -68.4611 156.1945 -43.8978 -156.2516 68.404 179.9193 67.9813 -67.8423 -43.8474 -155.7854 68.391 43.9308 -68.0072 156.1692 -179.9919 67.7602 -68.1429 43.8517 -68.3962 155.7007 -43.93 -156.1779 67.919 -43.7659 68.4714 -155.9852 43.7741 156.0114 -68.4452 -179.8501 -67.6127 67.9307 43.8075 156.1178 -68.4697 -43.8106 68.4997 -156.0877 -179.9066 -67.5962 67.8163 -43.8117 68.423 -156.3348 43.8065 156.0412 -68.7166 179.7564 -68.0089 67.2333 -58.047 60.8239 -178.2307 -178.038 -59.167 61.7784 62.2076 -178.9215 -57.9761 -175.743 64.1532 -55.4882 -168.1771 -51.5604 72.5849 33.0831 -147.8602 -83.6706 95.3861 157.5201 -23.4232 179.3401 -1.1253 0.2692 179.8038 -178.8424 0.9539 0.2172 -179.9865 -0.515 179.7204 179.9562 0.1917 -0.4368 179.8304 179.7658 0.033 0.2894 -179.8881 -179.9422 -0.1196 0.1824 -179.6403 179.9197 0.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 46 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00117 0.00204 0.00238 0.00319 0.01216 0.01235 0.01364 0.01539 0.01609 0.01752 0.01826 0.01850 0.01862 0.01877 0.02115 0.02135 0.02177 0.02369 0.02517 0.02531 0.02563 0.02617 0.02649 0.02729 0.02752 0.02812 0.03063 0.03251 0.03264 0.03270 0.03281 0.03315 0.03319 0.03489 0.03561 0.03563 0.04383 0.04385 0.04602 0.04613 0.04665 0.04699 0.04740 0.04743 0.04829 0.04832 0.04874 0.05987 0.06118 0.07451 0.08681 0.08703 0.10265 0.10282 0.10349 0.10438 0.10789 0.10899 0.11392 0.11538 0.12115 0.12277 0.13235 0.13294 0.13620 0.13699 0.14387 0.14654 0.14933 0.15259 0.15480 0.16565 0.16733 0.17607 0.18135 0.18512 0.18905 0.19011 0.19522 0.19810 0.20099 0.20515 0.20575 0.22219 0.22633 0.23672 0.24150 0.24249 0.24567 0.25564 0.27728 0.27761 0.29048 0.30637 0.31657 0.31988 0.32056 0.32059 0.32263 0.32481 0.32772 0.32882 0.33611 0.33844 0.33855 0.34074 0.34152 0.34210 0.34300 0.34623 0.34779 0.34935 0.34982 0.35053 0.35090 0.35285 0.36171 0.36627 0.36771 0.36817 0.39033 0.40024 0.40240 0.40586 0.40704 0.43236 0.43995 0.46455 0.49594 0.49798 0.53740 1 2 0.00000864 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.45964 2.90258 2.89895 2.90237 3.42807 2.94443 2.94734 2.94467 2.80569 2.07462 2.07523 2.07530 2.07541 2.07532 2.07465 3.05640 3.05987 3.05399 3.04603 3.05666 2.93292 2.93112 2.93122 2.92840 2.93217 2.93184 2.82994 2.08092 2.08089 2.07980 2.08122 2.08108 2.07951 2.09366 2.09192 2.65930 2.64750 2.08190 2.09138 2.86659 2.64423 2.64134 2.63242 2.06399 2.63532 2.06588 2.62634 2.06230 2.62451 2.06211 2.53009 1.56095 1.55887 2.18495 1.56120 2.20935 2.18647 1.53084 1.53083 2.21468 1.53094 2.21317 2.21486 2.03327 2.03331 2.03461 2.03592 1.96595 2.03341 2.03339 2.03564 2.03571 1.96519 2.03314 2.03305 2.03617 2.03472 1.96598 1.61617 1.59183 1.63572 1.61420 1.57336 1.56402 1.52650 1.52723 1.57403 1.52841 1.56416 1.52651 2.21909 2.21853 2.21985 1.52345 1.52339 1.52447 1.52458 1.52466 2.21374 1.52393 2.21642 2.22601 1.29662 2.03371 2.03386 2.03621 2.03620 1.94880 1.29611 2.03395 2.03487 2.03563 2.03451 1.94975 1.29617 2.03378 2.03446 2.03562 2.03463 1.95004 1.92273 1.90605 1.89813 1.87308 1.92567 1.93818 1.99392 1.85199 1.93921 1.97783 1.86751 1.90951 1.91351 2.09809 2.11128 2.07356 2.11158 2.08015 2.09139 2.11238 2.09116 2.07964 2.07221 2.12163 2.08935 2.07116 2.12167 2.09031 2.12541 2.07867 2.07909 3.13948 3.13972 3.14267 3.23037 3.22755 3.12361 3.14266 3.16415 3.14926 3.14191 -1.16633 2.72891 -2.72765 1.16759 1.21175 -1.17620 -2.72761 1.16863 -1.16865 2.72760 1.19469 -1.19225 -1.16797 2.72772 -2.72904 1.16665 1.17472 -1.21278 2.59541 1.02109 -2.12082 -0.55386 -1.58364 3.12523 -0.01668 1.55029 0.52290 -1.05142 2.08985 -2.62637 1.18004 -2.71019 2.71252 -1.17772 -1.19410 1.19885 2.71157 -1.17893 1.17921 -2.71129 -1.19638 1.19631 1.17741 -2.71232 2.70979 -1.17994 -1.19903 1.19443 -1.04467 1.04824 -3.13919 -3.13821 -1.04530 1.05046 1.05103 -3.13924 -1.04348 3.14073 1.17941 -1.18116 0.76337 -1.19795 2.72466 -0.76325 -2.72457 1.19804 -3.14004 1.18271 -1.18096 -0.76227 -2.72270 1.19681 0.76321 -1.19722 2.72229 3.14090 1.18044 -1.18301 0.76225 -1.19821 2.72152 -0.76330 -2.72376 1.19598 -0.76297 1.19529 -2.72140 0.76299 2.72125 -1.19544 -3.13464 -1.17638 1.19012 0.76370 2.72207 -1.19582 -0.76303 1.19535 -2.72254 3.13341 -1.19140 1.17390 -0.76367 1.19455 -2.72274 0.76298 2.72119 -1.19609 -3.14037 -1.18216 1.18374 -0.99933 1.05373 -3.11184 -3.08458 -1.03153 1.08610 1.09853 -3.13160 -1.01398 -2.96993 1.20255 -0.87209 -2.90392 -0.88005 1.28355 0.54470 -2.62130 -1.51796 1.59923 2.72226 -0.44374 3.11407 -0.04010 -0.00364 3.12537 -3.10602 0.03814 0.01151 -3.12752 -0.00528 3.13663 -3.13421 0.00770 -0.01018 -3.14116 3.12886 -0.00211 0.00670 -3.14076 -3.13521 0.00052 0.00093 -3.13480 3.13210 -0.00362 -0.00000 0.00000 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2.08108 2.07951 2.09366 2.09192 2.65930 2.64750 2.08190 2.09138 2.86659 2.64423 2.64134 2.63242 2.06399 2.63532 2.06588 2.62634 2.06230 2.62451 2.06211 2.53009 1.56095 1.55887 2.18495 1.56120 2.20935 2.18647 1.53084 1.53083 2.21469 1.53094 2.21317 2.21486 2.03327 2.03331 2.03461 2.03592 1.96595 2.03341 2.03339 2.03564 2.03571 1.96519 2.03314 2.03305 2.03617 2.03472 1.96598 1.61617 1.59183 1.63572 1.61420 1.57336 1.56402 1.52650 1.52723 1.57403 1.52841 1.56416 1.52651 2.21909 2.21853 2.21985 1.52345 1.52339 1.52447 1.52458 1.52466 2.21374 1.52393 2.21642 2.22601 1.29662 2.03371 2.03386 2.03621 2.03620 1.94880 1.29611 2.03395 2.03487 2.03563 2.03451 1.94975 1.29617 2.03378 2.03446 2.03562 2.03463 1.95004 1.92273 1.90605 1.89813 1.87308 1.92567 1.93818 1.99392 1.85199 1.93921 1.97783 1.86751 1.90950 1.91351 2.09810 2.11128 2.07356 2.11158 2.08015 2.09139 2.11238 2.09116 2.07964 2.07221 2.12163 2.08935 2.07116 2.12167 2.09031 2.12541 2.07867 2.07909 3.13948 3.13972 3.14267 3.23037 3.22755 3.12361 3.14266 3.16415 3.14926 3.14191 -1.16633 2.72891 -2.72765 1.16759 1.21175 -1.17620 -2.72761 1.16863 -1.16865 2.72760 1.19469 -1.19225 -1.16797 2.72772 -2.72904 1.16665 1.17472 -1.21278 2.59542 1.02110 -2.12081 -0.55384 -1.58362 3.12525 -0.01667 1.55030 0.52291 -1.05141 2.08986 -2.62635 1.18004 -2.71019 2.71252 -1.17772 -1.19410 1.19885 2.71157 -1.17893 1.17921 -2.71129 -1.19638 1.19631 1.17741 -2.71232 2.70979 -1.17994 -1.19903 1.19443 -1.04467 1.04824 -3.13919 -3.13821 -1.04530 1.05046 1.05103 -3.13924 -1.04348 3.14073 1.17941 -1.18116 0.76337 -1.19795 2.72466 -0.76325 -2.72457 1.19804 -3.14004 1.18271 -1.18097 -0.76227 -2.72270 1.19681 0.76321 -1.19722 2.72229 3.14090 1.18044 -1.18301 0.76225 -1.19821 2.72152 -0.76330 -2.72376 1.19598 -0.76297 1.19529 -2.72140 0.76299 2.72125 -1.19544 -3.13464 -1.17638 1.19012 0.76370 2.72207 -1.19582 -0.76303 1.19535 -2.72254 3.13341 -1.19140 1.17390 -0.76367 1.19455 -2.72274 0.76298 2.72120 -1.19609 -3.14037 -1.18216 1.18374 -0.99933 1.05373 -3.11184 -3.08458 -1.03153 1.08609 1.09853 -3.13160 -1.01398 -2.96993 1.20255 -0.87209 -2.90392 -0.88005 1.28355 0.54469 -2.62130 -1.51796 1.59922 2.72225 -0.44374 3.11407 -0.04010 -0.00364 3.12537 -3.10602 0.03814 0.01151 -3.12752 -0.00528 3.13663 -3.13421 0.00770 -0.01018 -3.14116 3.12887 -0.00211 0.00670 -3.14076 -3.13521 0.00052 0.00093 -3.13480 3.13210 -0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.553834e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.8308 1.536 1.5341 1.5359 1.8141 1.5581 1.5597 1.5583 1.4847 1.0978 1.0982 1.0982 1.0983 1.0982 1.0979 1.6174 1.6192 1.6161 1.6119 1.6175 1.552 1.5511 1.5511 1.5496 1.5516 1.5515 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4072 1.401 1.1017 1.1067 1.5169 1.3993 1.3977 1.393 1.0922 1.3946 1.0932 1.3898 1.0913 1.3888 1.0912 1.3389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 89.436 89.3166 125.1886 89.4504 126.5867 125.2756 87.7109 87.7098 126.8921 87.7164 126.8053 126.9023 116.498 116.5003 116.5747 116.6497 112.6407 116.506 116.5048 116.6333 116.6374 112.597 116.4905 116.4849 116.664 116.5807 112.6425 92.5998 91.2051 93.7197 92.487 90.1469 89.612 87.4621 87.5037 90.1852 87.5715 89.6199 87.4623 127.1446 127.1127 127.188 87.2873 87.2836 87.3457 87.3521 87.3564 126.838 87.3145 126.9913 127.5407 74.2906 116.5228 116.5314 116.6664 116.6659 111.6578 74.2615 116.5369 116.5893 116.6332 116.5688 111.7125 74.2649 116.5273 116.5659 116.6325 116.5756 111.729 110.1645 109.2087 108.7547 107.3195 110.3327 111.0496 114.243 106.1111 111.1087 113.3214 107.0004 109.4066 109.6359 120.212 120.9674 118.8062 120.9848 119.1836 119.8277 121.0306 119.8149 119.1543 118.7287 121.5606 119.7107 118.6687 121.5628 119.7658 121.7772 119.099 119.1229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 A104 A105 A106 A107 A108 A109 2 1 1 13 14 2 1 1 13 1 2 12 12 12 1 2 12 12 12 18 16 17 15 12 18 16 17 4 7 13 1 1 4 7 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.8792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8929 180.0619 185.0867 184.9248 178.9697 180.061 181.2923 180.4395 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 20 23 26 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 -66.8256 156.355 -156.2826 66.898 69.4281 -67.3913 -156.2806 66.9578 -66.9587 156.2798 68.4508 -68.3108 -66.9197 156.2866 -156.3622 66.8441 67.3066 -69.4871 148.7058 58.504 -121.5143 -31.7337 -90.7356 179.0626 -0.9557 88.8249 29.9597 -60.2421 119.7396 -150.4798 67.6114 -155.2825 155.4158 -67.4781 -68.4169 68.6891 155.3613 -67.5477 67.5637 -155.3453 -68.5476 68.5433 67.4607 -155.4042 155.2594 -67.6055 -68.6992 68.4359 -59.8552 60.0597 -179.8623 -179.8062 -59.8912 60.1868 60.2198 -179.8652 -59.7872 179.9507 67.5754 -67.6753 43.7377 -68.6377 156.1116 -43.731 -156.1064 68.6429 -179.9112 67.7644 -67.6643 -43.675 -155.9994 68.5719 43.7286 -68.5958 155.9755 179.9604 67.6345 -67.7813 43.6736 -68.6524 155.9319 -43.7339 -156.0598 68.5244 -43.7151 68.4848 -155.9247 43.7161 155.9161 -68.4935 -179.6015 -67.4016 68.1889 43.7567 155.9633 -68.5152 -43.7184 68.4883 -155.9903 179.5313 -68.2621 67.2594 -43.755 68.4424 -156.0014 43.7156 155.913 -68.5308 -179.9301 -67.7327 67.8235 -57.2571 60.3741 -178.295 -176.7334 -59.1021 62.2287 62.9412 -179.4275 -58.0967 -170.1642 68.9012 -49.9669 -166.3823 -50.4234 73.5417 31.2089 -150.1893 -86.9727 91.6291 155.9738 -25.4244 178.4231 -2.2976 -0.2087 179.0706 -177.9616 2.1853 0.6595 -179.1936 -0.3022 179.7158 -179.577 0.4411 -0.5833 -179.9752 179.2708 -0.1212 0.3836 -179.9525 -179.6341 0.0297 0.0531 -179.6107 179.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 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7.669179 5.829963 6.941363 7.027387 7.325011 6.631096 6.746738 6.695987 6.999462 7.384303 7.133978 4.378468 4.442870 3.970446 4.018086 2.744842 3.193284 2.437426 2.160616 3.401425 1.093215 3.883225 4.301916 2.150653 0.000000 10.618599 8.984844 9.471313 9.119108 9.699269 9.769340 10.246957 9.449614 10.405211 10.670168 10.892401 12.293897 13.014945 12.526633 12.401673 13.813022 11.891199 7.724637 6.275978 7.244326 6.969298 8.014013 6.310539 6.311351 5.911954 7.630522 8.390447 7.719114 5.306510 5.969209 4.516892 5.025707 4.298049 4.762459 4.794990 2.781471 2.394406 2.394154 1.389798 3.387469 1.388832 3.383606 0.000000 9.250275 7.789618 8.114200 7.584465 8.470475 8.358751 8.911840 7.863657 9.307104 9.689564 9.861641 10.813170 11.686525 11.183653 10.802100 12.263585 10.257116 6.738290 5.693865 6.612544 6.308387 7.572036 5.212302 5.044141 4.689541 6.912897 7.855124 6.898019 5.198776 6.144078 4.526383 4.895068 4.700918 5.105879 5.529434 3.426610 2.173215 3.881208 1.091323 2.507548 3.408384 4.974292 2.150805 0.000000 12.087553 10.352987 10.969465 10.768441 11.100051 11.281457 11.680600 11.108101 11.651242 11.817137 12.059984 13.830603 14.402590 13.954614 14.028116 15.392382 13.572134 8.974298 7.294155 8.245415 8.031187 8.802814 7.723158 7.836009 7.450693 8.655491 9.216261 8.819624 6.028315 6.344634 5.273836 5.798071 4.709994 5.148837 4.749632 3.426700 3.882110 2.174540 3.408821 4.974275 1.091219 2.498434 2.150440 4.295440 0.000000 11.496646 9.941800 10.272798 9.829038 10.459421 10.704764 11.255315 10.309831 11.385446 11.622030 11.944774 13.108733 13.938308 13.306886 13.234048 14.581479 12.570438 8.759189 7.423073 8.275530 7.877344 9.076043 7.324722 7.334484 6.789216 8.805813 9.597423 8.912975 6.540567 7.213374 5.680723 6.329775 5.636883 6.073974 6.110223 4.120338 3.614643 3.615045 2.352435 4.503166 2.351886 4.497943 1.338868 2.591328 2.591740 0.000000 0.5383302 0.0530132 0.0505461 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.08D-01 1.24D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.49D-02 2.68D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 4.58D-04 5.49D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 7.85D-06 4.21D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.48D-08 5.16D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 6.92D-10 4.19D-06. 132 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 3.93D-12 2.44D-07. 54 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.61D-14 1.45D-08. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 3.81D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 999 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 245.456 0.311 202.135 -4.524 -15.490 247.460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 0.008250103 0.023495783 -0.034527568 -0.001913546 -0.005180226 0.008018231 0.001708156 -0.001023174 -0.000409974 -0.006595976 -0.004623172 -0.003322358 0.001034750 0.006486817 0.005859926 0.000109048 0.002211915 0.000889271 0.008053438 -0.003856121 0.000491677 -0.008338731 -0.002392355 -0.002380181 -0.001796497 -0.000635460 -0.001077903 -0.001704148 0.006827639 0.005427532 0.006415380 -0.005835467 -0.001118042 0.002408357 0.007228583 -0.010325102 -0.035593071 -0.000146112 -0.005253298 0.002590030 -0.030085025 -0.018230712 -0.003448893 0.028128655 0.022641851 -0.005117004 -0.016324240 0.022153242 0.034429032 -0.002873748 0.009044389 0.001443036 0.003662170 -0.005871777 -0.002558932 -0.006629441 0.009525528 0.000030307 -0.003697273 -0.001438083 -0.008537876 0.004950405 0.001185117 0.008200568 0.003731519 0.004299991 0.003219376 0.001104178 0.002529523 0.000010621 -0.008171772 -0.006073244 -0.008794588 0.004600030 0.000984888 -0.004022676 0.001518039 0.001642404 0.008632943 0.003453581 0.004196152 0.000807772 -0.008253017 -0.006115876 0.002434072 -0.003819062 -0.008885948 0.001653611 0.001100867 0.002986378 -0.002851983 0.001735788 0.001989849 -0.002015708 0.002666157 0.004396665 0.000794738 0.004103432 -0.007677114 0.001914894 -0.004355261 0.000835106 0.002264889 -0.000774856 0.003411294 0.008575546 0.001270817 -0.001845835 0.000458215 -0.000495756 0.001596798 -0.000296049 0.000384814 -0.002851228 -0.001902170 -0.000690842 0.002282959 0.002363600 0.002121920 -0.008853532 -0.003776563 -0.000068378 -0.001384384 0.006378945 -0.001147058 0.007095282 -0.018755656 0.000145368 0.005061988 -0.006587403 0.001606871 -0.006304908 -0.003238338 -0.001363477 0.008584489 0.013664380 -0.000094057 -0.003183464 0.035593071 0.008782660 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.24D-01 1.25D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.34D-02 2.40D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.56D-04 3.48D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 7.29D-06 5.69D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.89D-08 3.92D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 5.49D-10 2.85D-06. 132 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.80D-12 1.95D-07. 48 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.27D-14 1.17D-08. 2 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 3.67D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 992 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.24D-01 1.26D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.34D-02 2.40D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.57D-04 3.48D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 7.33D-06 5.74D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.93D-08 3.98D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 5.51D-10 2.90D-06. 132 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.81D-12 2.15D-07. 48 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.28D-14 1.14D-08. 2 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 4.26D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 992 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -1768.63416236 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT41080.300S 2026-02-26T00:10:35.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.167416 -0.157971 0.196446 0.196205 0.196255 1.483896 -0.366920 -0.365255 -0.368107 -0.315793 -0.366364 -0.221776 -0.302865 0.145124 0.139183 0.139315 0.358849 -0.432414 0.395748 -0.160337 0.009718 0.002871 -0.042827 -0.046194 0.291411 -0.240782 -0.00000 -24.84689 -24.83021 -19.26680 -10.38810 -10.36534 -10.35213 -10.34344 -10.33764 -10.32402 -10.32249 -10.32174 -10.32165 -10.31954 -10.31507 -10.31317 -10.31262 -10.31246 -10.31222 -10.30337 -10.30090 -10.30084 -8.38415 -6.34036 -6.34035 -6.33451 -1.43416 -1.32796 -1.32788 -1.31758 -1.30150 -1.28128 -1.14049 -1.05603 -1.02350 -0.96594 -0.91118 -0.87275 -0.85403 -0.82815 -0.78705 -0.78625 -0.78618 -0.76322 -0.76051 -0.75192 -0.72817 -0.71993 -0.71882 -0.71879 -0.68595 -0.64323 -0.64094 -0.62909 -0.62455 -0.61604 -0.60268 -0.60262 -0.60154 -0.59115 -0.58450 -0.58040 -0.56724 -0.56456 -0.56140 -0.55871 -0.54548 -0.53993 -0.53898 -0.53680 -0.53308 -0.53298 -0.52990 -0.52127 -0.51909 -0.51454 -0.50904 -0.50874 -0.49545 -0.49252 -0.47077 -0.46174 -0.45956 -0.45396 -0.45164 -0.44366 -0.43331 -0.43290 -0.43254 -0.43233 -0.41245 -0.40059 -0.39755 -0.38692 -0.38554 -0.37120 -0.35018 -0.34635 -0.32303 0.03612 0.04632 0.05791 0.13421 0.14379 0.14743 0.14874 0.15547 0.16036 0.17013 0.17903 0.18320 0.18569 0.18892 0.19420 0.19913 0.20109 0.20288 0.20529 0.20900 0.21257 0.22335 0.22493 0.23187 0.23261 0.23454 0.23784 0.23974 0.24351 0.24504 0.25071 0.26450 0.26481 0.27221 0.29077 0.29157 0.29344 0.29854 0.30520 0.30713 0.31807 0.34551 0.37031 0.37535 0.37997 0.38791 0.39363 0.41951 0.42668 0.46276 0.48145 0.48660 0.49285 0.49369 0.50131 0.50508 0.50978 0.51632 0.52612 0.52875 0.52982 0.53974 0.54542 0.54930 0.55516 0.56124 0.57809 0.58685 0.59500 0.60645 0.60713 0.61656 0.62573 0.62740 0.63846 0.64154 0.64380 0.65323 0.65548 0.66472 0.67409 0.67946 0.68514 0.69168 0.69760 0.69918 0.70794 0.71389 0.71627 0.71767 0.72057 0.72306 0.72734 0.73178 0.74018 0.74318 0.74854 0.75183 0.75626 0.76023 0.76064 0.76443 0.77052 0.77376 0.77906 0.78262 0.78476 0.79441 0.79959 0.80323 0.80902 0.81048 0.81278 0.82350 0.82832 0.84150 0.84508 0.84725 0.85662 0.85998 0.88244 0.88970 0.89587 0.90076 0.91479 0.91809 0.94124 0.95320 0.96612 0.98881 0.99597 1.00821 1.03740 1.05589 1.06122 1.06696 1.07915 1.10350 1.12326 1.14564 1.15233 1.16056 1.16816 1.19836 1.20548 1.20964 1.21639 1.22142 1.22989 1.23274 1.24043 1.24587 1.25312 1.27379 1.27696 1.29386 1.30625 1.31406 1.31520 1.31930 1.33162 1.33834 1.34278 1.35100 1.36144 1.37581 1.38508 1.38909 1.40675 1.42152 1.47615 1.48676 1.49125 1.50672 1.51716 1.52151 1.52444 1.54323 1.56323 1.57347 1.57499 1.58523 1.58801 1.59164 1.59984 1.60167 1.60316 1.60608 1.60893 1.63677 1.64605 1.65847 1.66372 1.67459 1.68320 1.69274 1.70920 1.71245 1.72052 1.72713 1.73353 1.74325 1.74629 1.75820 1.75991 1.76338 1.77110 1.77506 1.79059 1.79561 1.80386 1.80885 1.81058 1.82190 1.82668 1.84191 1.85943 1.86580 1.86995 1.88647 1.89056 1.91626 1.92002 1.92239 1.93016 1.95120 1.95632 1.96619 1.97121 1.98202 1.98419 1.99063 2.00017 2.00988 2.01422 2.01611 2.02346 2.03380 2.03747 2.04461 2.05210 2.06093 2.08164 2.10138 2.11292 2.11869 2.12020 2.12548 2.12929 2.13580 2.14789 2.15016 2.16280 2.16822 2.16882 2.19613 2.20172 2.21642 2.25063 2.25285 2.26874 2.27438 2.28271 2.30490 2.33546 2.34024 2.34271 2.34922 2.35128 2.36960 2.37901 2.38362 2.39637 2.40759 2.41436 2.41611 2.42501 2.43237 2.43468 2.43889 2.45360 2.46321 2.51514 2.52219 2.54025 2.54353 2.54680 2.55573 2.56378 2.56567 2.58459 2.61206 2.62696 2.63255 2.68709 2.70515 2.72044 2.73859 2.74997 2.76177 2.77367 2.79208 2.82506 2.83895 2.86639 2.87438 2.91243 2.92142 2.92782 2.93808 2.94202 2.95345 2.96121 2.96599 2.97441 2.97631 2.99075 2.99894 3.01435 3.03228 3.03464 3.04139 3.06445 3.06702 3.08603 3.08662 3.09429 3.10596 3.11189 3.11478 3.11713 3.12087 3.12443 3.12821 3.12919 3.13833 3.14603 3.15708 3.15990 3.16246 3.17135 3.17653 3.19279 3.20032 3.22584 3.23925 3.26337 3.26538 3.27294 3.27598 3.30573 3.30677 3.32522 3.39024 3.40525 3.45066 3.55017 3.59740 3.61896 3.63640 3.63861 3.65963 3.77507 3.86220 3.97899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.243376 -0.160131 0.067467 0.058360 0.058578 0.066834 0.058899 0.058915 0.067555 0.058600 0.058330 1.481961 -0.332557 -0.330959 -0.334340 -0.313952 -0.332393 -0.203821 -0.288727 0.062119 0.033914 0.033738 0.056497 0.035323 0.031156 0.061660 0.031020 0.031863 0.314316 0.014194 0.019430 -0.422505 0.303598 0.059826 0.026063 -0.160686 -0.026111 -0.033912 -0.093209 0.034153 -0.096857 0.035373 0.285017 0.045231 0.045903 -0.222358 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.243376 -0.160131 0.184406 0.184648 0.184485 1.481961 -0.332557 -0.330959 -0.334340 -0.313952 -0.332393 -0.203821 -0.288727 0.129772 0.122975 0.124542 0.347939 -0.422505 0.389487 -0.160686 0.008042 0.001461 -0.047978 -0.050953 0.285017 -0.222358 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 244.083 -1.172 195.742 -1.982 -10.581 236.178 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6955 -2.4845 5.2495 5.8492 -169.1300 -167.4418 -174.5071 -11.9345 16.3360 12.8695 1.2296 2.9178 -4.1474 -11.9345 16.3360 12.8695 110.1887 319.1187 459.7307 28.6248 156.2217 38.4891 -25.0277 -33.0551 152.1095 4.1179 -5148.5253 -8256.3813 -11229.3166 -2612.7208 2926.3071 -2501.9749 4017.6025 2775.2305 4055.4406 -2399.3126 -2819.6492 -3165.6078 1590.6378 1045.3816 -928.5076 0 -1768.6341624 4.125E-9 9.444E-7 0.9141745,2.1693319,-3.0835064,-8.873001,12.1453865,9.5681381 C01 [X(C18H20F6O1S1)] 0.2736278 -0.9774906 2.0652996 0.|0.|0.|0.|0.|0. 0.000001351 0.000000542 0.000000655 0.000000715 0.000000230 0.000000581 0.000000922 0.000000318 0.000000487 0.000001081 0.000000418 0.000000079 0.000000769 0.000000242 0.000000565 0.000001201 0.000000394 0.000000640 0.000001237 0.000000414 0.000000868 0.000001356 0.000000510 0.000000248 0.000000833 0.000000193 0.000001210 0.000000651 0.000000099 0.000001340 0.000000848 0.000000187 0.000001483 0.000001825 0.000000494 0.000001298 0.000001814 0.000000493 0.000001700 0.000001581 0.000000510 0.000001347 0.000002123 0.000000692 0.000000949 0.000002329 0.000000760 0.000001356 0.000001880 0.000000709 0.000000591 0.000000237 0.000000049 0.000000441 -0.000000370 -0.000000155 0.000000184 -0.000000270 -0.000000155 0.000000462 -0.000000321 -0.000000149 0.000000213 -0.000000409 -0.000000251 0.000000835 0.000000099 0.000000040 -0.000000104 0.000000286 0.000000143 -0.000000268 0.000000067 0.000000074 -0.000000401 -0.000000012 -0.000000078 0.000000616 -0.000000143 -0.000000165 0.000001004 0.000000162 0.000000005 0.000000514 -0.000000832 -0.000000369 -0.000000023 -0.000001080 -0.000000457 0.000000307 -0.000000968 -0.000000347 -0.000000313 -0.000000761 -0.000000261 -0.000000191 -0.000001135 -0.000000361 -0.000000510 -0.000001076 -0.000000366 -0.000000521 -0.000001479 -0.000000556 -0.000000263 -0.000001230 -0.000000379 -0.000000986 -0.000000834 -0.000000182 -0.000001264 -0.000001695 -0.000000544 -0.000001222 -0.000000929 -0.000000168 -0.000001754 -0.000000477 -0.000000059 -0.000001107 -0.000001737 -0.000000529 -0.000001714 -0.000002006 -0.000000680 -0.000001029 -0.000001392 -0.000000329 -0.000001991 -0.000000623 -0.000000023 -0.000001979 -0.000002131 -0.000000644 -0.000001893 -0.000001458 -0.000000307 -0.000002440 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3269,1.5428,-3.1998;1.0404,.5373,-1.6969;.1133,1.6535,-2.2648;-.852,1.3288,-2.6747;.0329,2.5752,-1.6733;1.2009,.0145,-3.1576;2.1114,-.5586,-3.378;.3067,-.4167,-3.6273;2.2457,1.4862,-1.9703;2.304,2.3974,-1.36;3.2243,1.0091,-2.112;1.6088,2.5643,-4.6722;3.2157,2.4971,-4.5015;1.5668,3.9172,-3.7836;1.6727,1.2945,-5.6699;1.8565,3.5017,-5.9598;.0242,2.702,-4.9664;.8079,-.2807,-.4799;.5135,-1.311,1.0562;.6429,.2312,.976;-.2652,.8153,1.1919;1.534,.6773,1.4444;-.3882,-1.2288,-.2038;-.4511,-2.1349,-.8254;-1.3736,-.7543,-.0744;1.7271,-1.3911,.0931;2.6991,-1.0658,.4956;1.8208,-2.3098,-.5054;.2697,-2.1287,2.2869;1.0606,-1.9337,3.0379;-.6951,-1.828,2.7388;.2585,-3.49,1.9307;-.1741,-4.3479,2.9504;.1003,-5.3658,2.6305;.3668,-4.1487,3.8951;-1.6696,-4.2828,3.1958;-2.5445,-3.9992,2.1412;-2.2019,-4.5314,4.4641;-3.9227,-3.9676,2.3415;-2.1345,-3.7889,1.151;-3.5792,-4.5133,4.6819;-1.5327,-4.7416,5.3027;-4.4192,-4.23,3.6128;-4.6133,-3.743,1.5269;-4.004,-4.7058,5.6685;-5.7426,-4.2025,3.8135; Gaussian 16 GINC-EXP-3-14 TVU3 Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3269,1.5428,-3.1998;1.0404,.5373,-1.6969;.1133,1.6535,-2.2648;-.852,1.3288,-2.6747;.0329,2.5752,-1.6733;1.2009,.0145,-3.1576;2.1114,-.5586,-3.378;.3067,-.4167,-3.6273;2.2457,1.4862,-1.9703;2.304,2.3974,-1.36;3.2243,1.0091,-2.112;1.6088,2.5643,-4.6722;3.2157,2.4971,-4.5015;1.5668,3.9172,-3.7836;1.6727,1.2945,-5.6699;1.8565,3.5017,-5.9598;.0242,2.702,-4.9664;.8079,-.2807,-.4799;.5135,-1.311,1.0562;.6429,.2312,.976;-.2652,.8153,1.1919;1.534,.6773,1.4444;-.3882,-1.2288,-.2038;-.4511,-2.1349,-.8254;-1.3736,-.7543,-.0744;1.7271,-1.3911,.0931;2.6991,-1.0658,.4956;1.8208,-2.3098,-.5054;.2697,-2.1287,2.2869;1.0606,-1.9337,3.0379;-.6951,-1.828,2.7388;.2585,-3.49,1.9307;-.1741,-4.3479,2.9504;.1003,-5.3658,2.6305;.3668,-4.1487,3.8951;-1.6697,-4.2828,3.1958;-2.5445,-3.9992,2.1412;-2.2019,-4.5314,4.4641;-3.9227,-3.9676,2.3415;-2.1345,-3.7889,1.151;-3.5792,-4.5133,4.6819;-1.5327,-4.7416,5.3027;-4.4192,-4.23,3.6128;-4.6133,-3.743,1.5269;-4.004,-4.7058,5.6685;-5.7426,-4.2025,3.8135; Template file Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.8308 1.536 1.5341 1.5359 1.8141 1.5581 1.5597 1.5583 1.4847 1.0978 1.0982 1.0982 1.0983 1.0982 1.0979 1.6174 1.6192 1.6161 1.6119 1.6175 1.552 1.5511 1.5511 1.5496 1.5516 1.5515 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4072 1.401 1.1017 1.1067 1.5169 1.3993 1.3977 1.393 1.0922 1.3946 1.0932 1.3898 1.0913 1.3888 1.0912 1.3389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 89.436 89.3166 125.1886 89.4504 126.5867 125.2756 87.7109 87.7098 126.8921 87.7164 126.8053 126.9023 116.498 116.5003 116.5747 116.6497 112.6407 116.506 116.5048 116.6333 116.6374 112.597 116.4905 116.4849 116.664 116.5807 112.6425 92.5998 91.2051 93.7197 92.487 90.1469 89.612 87.4621 87.5037 90.1852 87.5715 89.6199 87.4623 127.1446 127.1127 127.188 87.2873 87.2836 87.3457 87.3521 87.3564 126.838 87.3145 126.9913 127.5407 74.2906 116.5228 116.5314 116.6664 116.6659 111.6578 74.2615 116.5369 116.5893 116.6332 116.5688 111.7125 74.2649 116.5273 116.5659 116.6325 116.5756 111.729 110.1645 109.2087 108.7547 107.3195 110.3327 111.0496 114.243 106.1111 111.1087 113.3214 107.0004 109.4066 109.6359 120.212 120.9674 118.8062 120.9848 119.1836 119.8277 121.0306 119.8149 119.1543 118.7287 121.5606 119.7107 118.6687 121.5628 119.7658 121.7772 119.099 119.1229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 4 7 13 1 1 4 7 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8929 180.0619 185.0867 184.9248 178.9697 180.061 181.2923 180.4395 180.0183 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 20 23 26 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -66.8256 156.355 -156.2826 66.898 69.4281 -67.3913 -156.2806 66.9578 -66.9587 156.2798 68.4508 -68.3108 -66.9197 156.2866 -156.3622 66.8441 67.3066 -69.4871 148.7058 58.504 -121.5143 -31.7337 -90.7356 179.0626 -0.9557 88.8249 29.9597 -60.2421 119.7396 -150.4798 67.6114 -155.2825 155.4158 -67.4781 -68.4169 68.6891 155.3613 -67.5477 67.5637 -155.3453 -68.5476 68.5433 67.4607 -155.4042 155.2594 -67.6055 -68.6992 68.4359 -59.8552 60.0597 -179.8623 -179.8062 -59.8912 60.1868 60.2198 -179.8652 -59.7872 179.9507 67.5754 -67.6753 43.7377 -68.6377 156.1116 -43.731 -156.1064 68.6429 -179.9112 67.7644 -67.6643 -43.675 -155.9994 68.5719 43.7286 -68.5958 155.9755 179.9604 67.6345 -67.7813 43.6736 -68.6524 155.9319 -43.7339 -156.0598 68.5244 -43.7151 68.4848 -155.9247 43.7161 155.9161 -68.4935 -179.6015 -67.4016 68.1889 43.7567 155.9633 -68.5152 -43.7184 68.4883 -155.9903 179.5313 -68.2621 67.2594 -43.755 68.4424 -156.0014 43.7156 155.913 -68.5308 -179.9301 -67.7327 67.8235 -57.2571 60.3741 -178.295 -176.7334 -59.1021 62.2287 62.9412 -179.4275 -58.0967 -170.1642 68.9012 -49.9669 -166.3823 -50.4234 73.5417 31.2089 -150.1893 -86.9727 91.6291 155.9738 -25.4244 178.4231 -2.2976 -0.2087 179.0706 -177.9616 2.1853 0.6595 -179.1936 -0.3022 179.7158 -179.577 0.4411 -0.5833 -179.9752 179.2708 -0.1212 0.3836 -179.9525 -179.6341 0.0297 0.0531 -179.6107 179.4562 -0.2076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00023 0.00089 0.00176 0.00238 0.00271 0.01217 0.01233 0.01328 0.01500 0.01573 0.01740 0.01819 0.01850 0.01862 0.01873 0.02118 0.02125 0.02179 0.02364 0.02517 0.02526 0.02563 0.02616 0.02649 0.02728 0.02755 0.02804 0.03056 0.03251 0.03264 0.03270 0.03281 0.03315 0.03319 0.03492 0.03561 0.03562 0.04381 0.04386 0.04601 0.04611 0.04691 0.04700 0.04740 0.04743 0.04829 0.04832 0.04862 0.05975 0.06124 0.07382 0.08625 0.08696 0.10264 0.10281 0.10352 0.10436 0.10784 0.10896 0.11410 0.11524 0.12120 0.12279 0.13233 0.13305 0.13626 0.13701 0.14308 0.14630 0.14933 0.15275 0.15478 0.16562 0.16733 0.17617 0.17877 0.18507 0.18902 0.18942 0.19522 0.19777 0.20100 0.20509 0.20573 0.21891 0.22414 0.23493 0.24137 0.24250 0.24455 0.25307 0.27720 0.27759 0.28909 0.30618 0.31651 0.31954 0.32042 0.32072 0.32124 0.32443 0.32729 0.32866 0.33581 0.33837 0.33854 0.34072 0.34151 0.34206 0.34297 0.34565 0.34778 0.34934 0.34975 0.35052 0.35089 0.35323 0.36169 0.36623 0.36769 0.36818 0.39030 0.40133 0.40224 0.40639 0.40702 0.43160 0.43986 0.46462 0.49589 0.49797 0.53723 Angle between quadratic step and forces= 81.45 degrees. 1 2 0.00000949 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.45964 2.90258 2.89895 2.90237 3.42807 2.94443 2.94734 2.94467 2.80569 2.07462 2.07523 2.07530 2.07541 2.07532 2.07465 3.05640 3.05987 3.05399 3.04603 3.05666 2.93292 2.93112 2.93122 2.92840 2.93217 2.93184 2.82994 2.08092 2.08089 2.07980 2.08122 2.08108 2.07951 2.09366 2.09192 2.65930 2.64750 2.08190 2.09138 2.86659 2.64423 2.64134 2.63242 2.06399 2.63532 2.06588 2.62634 2.06230 2.62451 2.06211 2.53009 1.56095 1.55887 2.18495 1.56120 2.20935 2.18647 1.53084 1.53083 2.21468 1.53094 2.21317 2.21486 2.03327 2.03331 2.03461 2.03592 1.96595 2.03341 2.03339 2.03564 2.03571 1.96519 2.03314 2.03305 2.03617 2.03472 1.96598 1.61617 1.59183 1.63572 1.61420 1.57336 1.56402 1.52650 1.52723 1.57403 1.52841 1.56416 1.52651 2.21909 2.21853 2.21985 1.52345 1.52339 1.52447 1.52458 1.52466 2.21374 1.52393 2.21642 2.22601 1.29662 2.03371 2.03386 2.03621 2.03620 1.94880 1.29611 2.03395 2.03487 2.03563 2.03451 1.94975 1.29617 2.03378 2.03446 2.03562 2.03463 1.95004 1.92273 1.90605 1.89813 1.87308 1.92567 1.93818 1.99392 1.85199 1.93921 1.97783 1.86751 1.90951 1.91351 2.09809 2.11128 2.07356 2.11158 2.08015 2.09139 2.11238 2.09116 2.07964 2.07221 2.12163 2.08935 2.07116 2.12167 2.09031 2.12541 2.07867 2.07909 3.13948 3.13972 3.14267 3.23037 3.22755 3.12361 3.14266 3.16415 3.14926 3.14191 -1.16633 2.72891 -2.72765 1.16759 1.21175 -1.17620 -2.72761 1.16863 -1.16865 2.72760 1.19469 -1.19225 -1.16797 2.72772 -2.72904 1.16665 1.17472 -1.21278 2.59541 1.02109 -2.12082 -0.55386 -1.58364 3.12523 -0.01668 1.55029 0.52290 -1.05142 2.08985 -2.62637 1.18004 -2.71019 2.71252 -1.17772 -1.19410 1.19885 2.71157 -1.17893 1.17921 -2.71129 -1.19638 1.19631 1.17741 -2.71232 2.70979 -1.17994 -1.19903 1.19443 -1.04467 1.04824 -3.13919 -3.13821 -1.04530 1.05046 1.05103 -3.13924 -1.04348 3.14073 1.17941 -1.18116 0.76337 -1.19795 2.72466 -0.76325 -2.72457 1.19804 -3.14004 1.18271 -1.18096 -0.76227 -2.72270 1.19681 0.76321 -1.19722 2.72229 3.14090 1.18044 -1.18301 0.76225 -1.19821 2.72152 -0.76330 -2.72376 1.19598 -0.76297 1.19529 -2.72140 0.76299 2.72125 -1.19544 -3.13464 -1.17638 1.19012 0.76370 2.72207 -1.19582 -0.76303 1.19535 -2.72254 3.13341 -1.19140 1.17390 -0.76367 1.19455 -2.72274 0.76298 2.72119 -1.19609 -3.14037 -1.18216 1.18374 -0.99933 1.05373 -3.11184 -3.08458 -1.03153 1.08610 1.09853 -3.13160 -1.01398 -2.96993 1.20255 -0.87209 -2.90392 -0.88005 1.28355 0.54470 -2.62130 -1.51796 1.59923 2.72226 -0.44374 3.11407 -0.04010 -0.00364 3.12537 -3.10602 0.03814 0.01151 -3.12752 -0.00528 3.13663 -3.13421 0.00770 -0.01018 -3.14116 3.12886 -0.00211 0.00670 -3.14076 -3.13521 0.00052 0.00093 -3.13480 3.13210 -0.00362 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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6.311351 5.911954 7.630522 8.390447 7.719114 5.306510 5.969209 4.516892 5.025707 4.298049 4.762459 4.794990 2.781471 2.394406 2.394154 1.389798 3.387469 1.388832 3.383606 0.000000 9.250275 7.789618 8.114200 7.584465 8.470475 8.358751 8.911840 7.863657 9.307104 9.689564 9.861641 10.813170 11.686525 11.183653 10.802100 12.263585 10.257116 6.738290 5.693865 6.612544 6.308387 7.572036 5.212302 5.044141 4.689541 6.912897 7.855124 6.898019 5.198776 6.144078 4.526383 4.895068 4.700918 5.105879 5.529434 3.426610 2.173215 3.881208 1.091323 2.507548 3.408384 4.974292 2.150805 0.000000 12.087553 10.352987 10.969465 10.768441 11.100051 11.281457 11.680600 11.108101 11.651242 11.817137 12.059984 13.830603 14.402590 13.954614 14.028116 15.392382 13.572134 8.974298 7.294155 8.245415 8.031187 8.802814 7.723158 7.836009 7.450693 8.655491 9.216261 8.819624 6.028315 6.344634 5.273836 5.798071 4.709994 5.148837 4.749632 3.426700 3.882110 2.174540 3.408821 4.974275 1.091219 2.498434 2.150440 4.295440 0.000000 11.496646 9.941800 10.272798 9.829038 10.459421 10.704764 11.255315 10.309831 11.385446 11.622030 11.944774 13.108733 13.938308 13.306886 13.234048 14.581479 12.570438 8.759189 7.423073 8.275530 7.877344 9.076043 7.324722 7.334484 6.789216 8.805813 9.597423 8.912975 6.540567 7.213374 5.680723 6.329775 5.636883 6.073974 6.110223 4.120338 3.614643 3.615045 2.352435 4.503166 2.351886 4.497943 1.338868 2.591328 2.591740 0.000000 0.5383302 0.0530132 0.0505461 1 -1768.63416236 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 9.56D+01 4.17D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 8.35D+00 4.20D-01. 138 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 2.02D-01 7.17D-02. 138 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 1.95D-03 6.16D-03. 138 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 2.44D-05 4.68D-04. 138 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 1.47D-07 3.66D-05. 134 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 8.07D-10 2.65D-06. 45 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 3.73D-12 2.08D-07. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 1.70D-14 1.33D-08. 2 vectors produced by pass 9 Test12= 3.76D-14 1.00D-09 XBig12= 8.62D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1012 with 141 vectors. Isotropic polarizability for W= 0.000000 261.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9853.100S 2026-02-26T00:21:00.000 -24.84689 -24.83021 -19.26680 -10.38810 -10.36534 -10.35213 -10.34344 -10.33764 -10.32402 -10.32249 -10.32174 -10.32165 -10.31954 -10.31507 -10.31317 -10.31262 -10.31246 -10.31222 -10.30337 -10.30090 -10.30084 -8.38415 -6.34036 -6.34036 -6.33451 -1.43416 -1.32796 -1.32788 -1.31758 -1.30150 -1.28128 -1.14049 -1.05603 -1.02350 -0.96594 -0.91118 -0.87275 -0.85403 -0.82815 -0.78705 -0.78625 -0.78618 -0.76322 -0.76051 -0.75192 -0.72817 -0.71993 -0.71882 -0.71879 -0.68595 -0.64323 -0.64094 -0.62909 -0.62455 -0.61604 -0.60268 -0.60262 -0.60154 -0.59115 -0.58450 -0.58040 -0.56724 -0.56456 -0.56140 -0.55871 -0.54548 -0.53993 -0.53898 -0.53680 -0.53308 -0.53298 -0.52990 -0.52127 -0.51909 -0.51454 -0.50904 -0.50874 -0.49545 -0.49252 -0.47077 -0.46174 -0.45956 -0.45396 -0.45164 -0.44366 -0.43331 -0.43290 -0.43254 -0.43233 -0.41245 -0.40059 -0.39755 -0.38692 -0.38554 -0.37120 -0.35018 -0.34635 -0.32303 0.03612 0.04632 0.05791 0.13421 0.14379 0.14743 0.14874 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1.03740 1.05589 1.06122 1.06696 1.07915 1.10350 1.12326 1.14564 1.15233 1.16056 1.16816 1.19836 1.20548 1.20964 1.21639 1.22142 1.22989 1.23274 1.24043 1.24587 1.25312 1.27379 1.27696 1.29386 1.30625 1.31406 1.31520 1.31930 1.33162 1.33834 1.34278 1.35100 1.36144 1.37581 1.38508 1.38909 1.40675 1.42152 1.47615 1.48676 1.49125 1.50672 1.51716 1.52151 1.52444 1.54323 1.56323 1.57347 1.57499 1.58523 1.58801 1.59164 1.59984 1.60167 1.60316 1.60608 1.60893 1.63677 1.64605 1.65847 1.66372 1.67459 1.68320 1.69274 1.70920 1.71245 1.72052 1.72713 1.73353 1.74325 1.74629 1.75820 1.75991 1.76338 1.77110 1.77506 1.79059 1.79561 1.80386 1.80885 1.81058 1.82190 1.82668 1.84191 1.85943 1.86580 1.86995 1.88647 1.89056 1.91626 1.92002 1.92239 1.93016 1.95120 1.95632 1.96619 1.97121 1.98202 1.98419 1.99063 2.00017 2.00988 2.01422 2.01611 2.02346 2.03380 2.03747 2.04461 2.05210 2.06093 2.08164 2.10138 2.11292 2.11869 2.12020 2.12548 2.12929 2.13580 2.14789 2.15016 2.16280 2.16822 2.16882 2.19613 2.20172 2.21642 2.25063 2.25285 2.26874 2.27438 2.28271 2.30490 2.33546 2.34024 2.34271 2.34922 2.35128 2.36960 2.37901 2.38362 2.39637 2.40759 2.41436 2.41611 2.42501 2.43237 2.43468 2.43889 2.45360 2.46321 2.51514 2.52219 2.54025 2.54353 2.54680 2.55573 2.56378 2.56567 2.58459 2.61206 2.62696 2.63255 2.68709 2.70515 2.72044 2.73859 2.74997 2.76177 2.77367 2.79208 2.82506 2.83895 2.86639 2.87438 2.91243 2.92142 2.92782 2.93808 2.94202 2.95345 2.96121 2.96599 2.97441 2.97631 2.99075 2.99894 3.01435 3.03228 3.03464 3.04139 3.06445 3.06702 3.08603 3.08662 3.09429 3.10596 3.11189 3.11478 3.11713 3.12087 3.12443 3.12821 3.12919 3.13833 3.14603 3.15708 3.15990 3.16246 3.17135 3.17653 3.19279 3.20032 3.22584 3.23925 3.26337 3.26538 3.27294 3.27598 3.30573 3.30677 3.32522 3.39024 3.40525 3.45066 3.55017 3.59740 3.61896 3.63640 3.63861 3.65963 3.77507 3.86220 3.97899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.243376 -0.160131 0.067467 0.058360 0.058578 0.066834 0.058899 0.058915 0.067555 0.058600 0.058330 1.481960 -0.332557 -0.330959 -0.334340 -0.313952 -0.332393 -0.203820 -0.288727 0.062119 0.033914 0.033738 0.056497 0.035323 0.031156 0.061660 0.031020 0.031863 0.314316 0.014194 0.019430 -0.422506 0.303598 0.059826 0.026063 -0.160686 -0.026111 -0.033912 -0.093209 0.034153 -0.096857 0.035373 0.285017 0.045231 0.045903 -0.222358 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.243376 -0.160131 0.184406 0.184648 0.184485 1.481960 -0.332557 -0.330959 -0.334340 -0.313952 -0.332393 -0.203820 -0.288727 0.129772 0.122975 0.124542 0.347939 -0.422506 0.389487 -0.160686 0.008042 0.001461 -0.047978 -0.050953 0.285017 -0.222358 0.00000 279.676 5.097 225.967 -7.350 -27.014 280.265 244.083 -1.172 195.742 -1.982 -10.581 236.178 -3.5072 -2.4757 -0.0018 0.0007 0.0012 1.1088 6.5152 13.2513 20.1025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0208 11.6763 20.0104 27.9093 38.5258 42.6846 56.3699 92.0979 101.1278 137.5841 163.2108 170.7669 201.9110 224.2627 272.0787 290.5032 302.9788 329.0910 339.0065 343.6049 359.9094 397.5410 405.7621 411.4289 430.4470 434.0194 445.0723 451.0244 457.0088 466.2445 518.7253 548.5973 548.8085 559.5901 564.4737 573.3720 575.4445 584.4400 603.1102 620.6506 649.0649 659.1815 719.9945 731.6397 774.3432 814.4117 827.3858 833.7284 843.8999 850.2666 857.1537 869.9293 872.7680 893.0950 893.3469 915.2206 929.9661 961.6338 963.8859 969.6383 976.3285 978.9082 999.3672 1009.2537 1009.4283 1012.6614 1028.6853 1055.0633 1076.1521 1078.0532 1089.2476 1090.1858 1108.7725 1115.9278 1130.0261 1131.0435 1141.8569 1144.0922 1148.2957 1154.3415 1165.8148 1167.8421 1174.7564 1184.9749 1187.6638 1199.6629 1216.2641 1217.9706 1224.5741 1239.5484 1263.9137 1287.8316 1294.4216 1301.3750 1317.9012 1349.8624 1352.7903 1407.0533 1449.4137 1462.2346 1465.7703 1473.4037 1476.6419 1476.9294 1479.0195 1479.8918 1492.7894 1540.6628 1566.0870 1577.0406 1683.0170 1705.2946 2997.1527 3020.1163 3051.8481 3061.5962 3063.4546 3071.5738 3097.4454 3098.7482 3103.6823 3105.2186 3143.3354 3146.6426 3148.1312 3188.1209 3190.2319 3191.0293 3201.9203 3215.6494 3232.8246 3233.3349 7.7400 12.0988 3.7441 3.5042 5.9821 6.8490 2.7729 5.3283 5.5685 7.8079 5.8827 5.6097 5.7814 5.9807 3.7379 6.3901 3.7105 3.4159 13.0673 4.2595 4.0958 5.6153 4.8600 4.9580 4.6405 3.0326 4.4508 3.4892 18.6935 3.6750 2.8686 4.4150 6.5642 2.4649 2.2015 2.0425 2.0184 4.3666 18.1677 18.7262 7.0529 19.3437 3.2657 2.9393 4.1515 2.4619 7.4148 2.7790 2.5503 1.3021 1.6485 2.3042 4.5677 24.7052 24.7022 3.8175 6.1148 1.2402 1.2353 1.9963 1.6911 1.7933 1.0137 1.7738 1.0302 1.6952 2.3902 2.4640 2.0728 2.0938 1.9422 1.9618 1.8928 1.2617 1.4823 1.4978 1.4278 1.4264 1.4353 1.4831 1.6216 1.1720 1.5495 2.3118 2.1765 3.0907 3.2673 3.2156 2.7134 2.5971 1.9809 3.8324 1.3822 1.3336 1.3361 1.9670 4.1304 1.7024 2.2453 1.8817 1.8990 1.3184 1.1121 1.1155 1.1190 1.1180 1.1192 1.3013 3.2169 2.2082 7.5881 6.8851 1.0584 1.0673 1.1056 1.0564 1.0566 1.0582 1.0568 1.0567 1.0586 1.1000 1.1135 1.1133 1.1126 1.1156 1.1155 1.1154 1.0915 1.0904 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