Gaussian 16 GINC-EXP-1-34 TVU3 Template file ES64L-G16RevC.01 27-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 scrf=(solvent=water) nosymmdef2svp 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:1.3269,1.5428,-3.1998;1.0404,.5373,-1.6969;.1133,1.6535,-2.2648;-.852,1.3288,-2.6747;.0329,2.5753,-1.6733;1.2009,.0145,-3.1576;2.1114,-.5586,-3.378;.3067,-.4167,-3.6273;2.2457,1.4862,-1.9704;2.304,2.3973,-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,.6773,1.4445;-.3882,-1.2288,-.2039;-.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;-2.2018,-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; g16 Output=DualBCP_Min_Water.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=water) nosymm d 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=1,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 1.8308 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 89.4361 89.3167 125.1886 89.4504 126.5867 125.2755 87.7109 87.7098 126.8921 87.7164 126.8052 126.9023 116.498 116.5003 116.5747 116.6497 112.6407 116.5061 116.5047 116.6333 116.6373 112.597 116.4905 116.4849 116.664 116.5807 112.6425 92.5998 91.2051 93.7197 92.4869 90.1469 89.612 87.4622 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 87.3144 126.9913 127.5408 74.2906 116.5228 116.5313 116.6664 116.6659 111.6578 74.2615 116.5369 116.5893 116.6332 116.5688 111.7125 74.265 116.5273 116.5659 116.6325 116.5756 111.7289 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 119.1837 119.8277 121.0306 119.8149 119.1543 118.7287 121.5606 119.7108 118.6686 121.5628 119.7658 121.7773 119.0989 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 10 4 13 1 1 10 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0055 180.062 185.0867 184.9248 180.6217 179.8676 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 66.8979 69.4281 -67.3913 -156.2806 66.9577 -66.9586 156.2797 68.4507 -68.3109 -66.9197 156.2866 -156.3622 66.844 67.3066 -69.4871 148.7058 58.504 -121.5143 -31.7337 -90.7355 179.0627 -0.9556 88.8249 29.9597 -60.2421 119.7396 -150.4798 67.6114 -155.2825 155.4158 -67.4781 -68.4169 68.6892 155.3613 -67.5477 67.5638 -155.3452 -68.5476 68.5434 67.4608 -155.4042 155.2595 -67.6055 -68.6992 68.4358 -59.8552 60.0597 -179.8623 -179.8062 -59.8913 60.1868 60.2198 -179.8652 -59.7872 179.9507 67.5753 -67.6754 43.7377 -68.6377 156.1116 -43.731 -156.1064 68.6429 -179.9111 67.7645 -67.6643 -43.675 -155.9994 68.5719 43.7286 -68.5958 155.9755 179.9603 67.6344 -67.7813 43.6736 -68.6524 155.9319 -43.7339 -156.0599 68.5245 -43.7151 68.4848 -155.9246 43.7161 155.916 -68.4935 -179.6015 -67.4016 68.1889 43.7567 155.9634 -68.5152 -43.7184 68.4884 -155.9903 179.5313 -68.262 67.2594 -43.755 68.4424 -156.0014 43.7156 155.913 -68.5309 -179.9301 -67.7327 67.8235 -57.2571 60.3741 -178.2951 -176.7334 -59.1022 62.2287 62.9412 -179.4276 -58.0967 -170.1643 68.9011 -49.9669 -166.3823 -50.4233 73.5418 31.2089 -150.1893 -86.9727 91.6291 155.9738 -25.4244 178.423 -2.2976 -0.2088 179.0706 -177.9616 2.1853 0.6595 -179.1936 -0.3021 179.7158 -179.5769 0.441 -0.5833 -179.9752 179.2707 -0.1212 0.3835 -179.9525 -179.6341 0.0298 0.0531 -179.6107 179.4562 -0.2076 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|calculate D2E/DX2 analytically 46 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00053 0.00210 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0.46673 0.49476 0.49883 0.53800 1 2 0.00000935 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 3.45945 2.90259 2.89892 2.90234 3.42813 2.94442 2.94735 2.94469 2.80569 2.07461 2.07522 2.07528 2.07540 2.07532 2.07464 3.05644 3.05994 3.05407 3.04629 3.05675 2.93290 2.93110 2.93119 2.92840 2.93220 2.93190 2.82995 2.08091 2.08087 2.07982 2.08121 2.08107 2.07955 2.09361 2.09190 2.65944 2.64755 2.08191 2.09134 2.86661 2.64422 2.64139 2.63248 2.06398 2.63533 2.06586 2.62632 2.06230 2.62453 2.06211 2.53021 1.56100 1.55893 2.18484 1.56129 2.20927 2.18653 1.53089 1.53087 2.21463 1.53099 2.21314 2.21486 2.03330 2.03334 2.03456 2.03586 1.96604 2.03342 2.03339 2.03558 2.03566 1.96529 2.03317 2.03305 2.03612 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3.05675 2.93290 2.93110 2.93119 2.92840 2.93220 2.93190 2.82995 2.08091 2.08087 2.07982 2.08121 2.08107 2.07955 2.09361 2.09190 2.65944 2.64755 2.08191 2.09134 2.86661 2.64422 2.64139 2.63248 2.06398 2.63533 2.06586 2.62632 2.06230 2.62453 2.06211 2.53021 1.56100 1.55893 2.18484 1.56129 2.20927 2.18653 1.53089 1.53087 2.21463 1.53099 2.21314 2.21486 2.03330 2.03334 2.03456 2.03586 1.96604 2.03342 2.03339 2.03558 2.03566 1.96529 2.03317 2.03305 2.03612 2.03467 1.96606 1.61644 1.59196 1.63584 1.61419 1.57330 1.56399 1.52638 1.52710 1.57405 1.52829 1.56419 1.52637 2.21911 2.21848 2.21983 1.52346 1.52339 1.52452 1.52457 1.52463 2.21363 1.52393 2.21643 2.22612 1.29661 2.03368 2.03385 2.03619 2.03619 1.94885 1.29610 2.03391 2.03486 2.03574 2.03451 1.94972 1.29615 2.03376 2.03437 2.03564 2.03473 1.95004 1.92282 1.90598 1.89820 1.87309 1.92563 1.93813 1.99389 1.85208 1.93925 1.97778 1.86746 1.90945 1.91354 2.09819 2.11116 2.07358 2.11158 2.08021 2.09132 2.11236 2.09117 2.07965 2.07217 2.12158 2.08943 2.07114 2.12163 2.09037 2.12546 2.07865 2.07906 3.12836 3.14167 3.14282 3.23063 3.22780 3.15252 3.13928 3.16414 3.14924 3.14197 -1.16618 2.72884 -2.72759 1.16744 1.21174 -1.17642 -2.72756 1.16851 -1.16853 2.72753 1.19492 -1.19220 -1.16784 2.72766 -2.72896 1.16655 1.17479 -1.21289 2.59331 1.01904 -2.12293 -0.55594 -1.58589 3.12302 -0.01895 1.54805 0.52075 -1.05352 2.08770 -2.62849 1.18001 -2.71023 2.71253 -1.17771 -1.19408 1.19886 2.71159 -1.17886 1.17919 -2.71126 -1.19643 1.19631 1.17739 -2.71233 2.70980 -1.17992 -1.19901 1.19445 -1.04456 1.04834 -3.13909 -3.13805 -1.04516 1.05060 1.05115 -3.13914 -1.04338 3.14070 1.17941 -1.18121 0.76338 -1.19791 2.72466 -0.76329 -2.72458 1.19799 -3.14006 1.18258 -1.18098 -0.76228 -2.72283 1.19679 0.76321 -1.19734 2.72228 3.14095 1.18048 -1.18285 0.76227 -1.19820 2.72166 -0.76329 -2.72376 1.19610 -0.76297 1.19526 -2.72139 0.76300 2.72123 -1.19542 -3.13457 -1.17634 1.19020 0.76370 2.72201 -1.19581 -0.76300 1.19530 -2.72251 3.13325 -1.19162 1.17375 -0.76368 1.19450 -2.72264 0.76296 2.72114 -1.19600 -3.14029 -1.18210 1.18394 -0.99910 1.05396 -3.11167 -3.08421 -1.03115 1.08641 1.09872 -3.13140 -1.01385 -2.96827 1.20408 -0.87051 -2.90323 -0.87935 1.28428 0.54293 -2.62313 -1.51976 1.59736 2.72053 -0.44553 3.11400 -0.04022 -0.00365 3.12532 -3.10595 0.03823 0.01152 -3.12749 -0.00528 3.13659 -3.13417 0.00770 -0.01018 -3.14115 3.12885 -0.00212 0.00671 -3.14075 -3.13515 0.00057 0.00091 -3.13481 3.13208 -0.00364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000051 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.418396e-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 1.8307 1.536 1.534 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 1.6193 1.6161 1.612 1.6176 1.552 1.5511 1.5511 1.5496 1.5517 1.5515 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4073 1.401 1.1017 1.1067 1.5169 1.3993 1.3978 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 89.4389 89.3202 125.1823 89.4551 126.5818 125.2789 87.7133 87.7125 126.8888 87.7192 126.8033 126.902 116.4993 116.502 116.5715 116.6459 112.6456 116.5063 116.5046 116.6303 116.6345 112.603 116.4922 116.4855 116.6609 116.5783 112.6469 92.6153 91.2127 93.7265 92.4862 90.1435 89.6103 87.4551 87.4966 90.1865 87.5643 89.6212 87.4546 127.1458 127.1096 127.187 87.2881 87.2841 87.3486 87.3515 87.355 126.8318 87.3149 126.9919 127.5474 74.2904 116.5212 116.5309 116.6649 116.665 111.6608 74.2609 116.5343 116.589 116.6392 116.5687 111.7108 74.2639 116.5261 116.561 116.6333 116.5814 111.7291 110.1693 109.2045 108.759 107.3199 110.3305 111.0464 114.2415 106.1161 111.1111 113.3183 106.9978 109.4032 109.6375 120.2176 120.9606 118.8073 120.9847 119.1873 119.824 121.0296 119.8151 119.1552 118.7267 121.5577 119.7156 118.6678 121.5603 119.7692 121.7801 119.098 119.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 13 1 1 10 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.2418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0043 180.0705 185.1015 184.9391 180.626 179.8672 181.2918 180.4384 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 -66.8175 156.3511 -156.2792 66.8894 69.4276 -67.4038 -156.2775 66.9507 -66.952 156.2762 68.4637 -68.3082 -66.9126 156.2835 -156.3579 66.8382 67.3107 -69.4933 148.5862 58.3872 -121.6343 -31.8522 -90.8644 178.9366 -1.0849 88.6972 29.8375 -60.3616 119.617 -150.6009 67.6097 -155.2847 155.4168 -67.4777 -68.4159 68.6896 155.3625 -67.5439 67.5624 -155.344 -68.5501 68.5435 67.4595 -155.4051 155.2604 -67.6042 -68.6983 68.4371 -59.8487 60.0653 -179.8569 -179.7972 -59.8832 60.1946 60.2266 -179.8594 -59.7816 179.9488 67.575 -67.6782 43.7385 -68.6354 156.1114 -43.733 -156.1068 68.6399 -179.9119 67.7569 -67.6654 -43.6753 -156.0065 68.5712 43.7286 -68.6026 155.9751 179.963 67.6365 -67.7721 43.6747 -68.6519 155.9395 -43.7334 -156.06 68.5314 -43.715 68.4832 -155.9241 43.7167 155.9149 -68.4924 -179.5974 -67.3991 68.1936 43.7567 155.9596 -68.5147 -43.7169 68.4859 -155.9883 179.5222 -68.275 67.2508 -43.7557 68.4398 -155.9957 43.7143 155.9098 -68.5257 -179.9251 -67.7296 67.8349 -57.2442 60.3878 -178.2852 -176.7122 -59.0802 62.2469 62.952 -179.416 -58.0889 -170.069 68.9891 -49.8761 -166.3427 -50.3828 73.584 31.1072 -150.2947 -87.0764 91.5217 155.8743 -25.5277 178.4188 -2.3043 -0.2092 179.0677 -177.9575 2.1905 0.66 -179.1921 -0.3023 179.7133 -179.5747 0.441 -0.5832 -179.9745 179.2698 -0.1215 0.3844 -179.9519 -179.631 0.0327 0.0524 -179.6113 179.4548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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7.669953 5.831194 6.943050 7.028437 7.327881 6.630515 6.745536 6.694609 7.001224 7.387279 7.135320 4.380306 4.446632 3.971507 4.018633 2.744732 3.191849 2.437957 2.160633 3.401446 1.093208 3.883265 4.301967 2.150658 0.000000 10.614253 8.981339 9.467041 9.113746 9.695702 9.764568 10.242436 9.443750 10.402392 10.668013 10.889826 12.288994 13.011607 12.521681 12.397283 13.807778 11.885020 7.721980 6.274874 7.243386 6.968177 8.014118 6.307038 6.306913 5.907894 7.628982 8.389935 7.716992 5.307200 5.971347 4.517905 5.025707 4.298037 4.762362 4.794971 2.781449 2.394396 2.394154 1.389788 3.387438 1.388843 3.383608 0.000000 9.243015 7.783362 8.107284 7.576714 8.464291 8.351226 8.904515 7.855268 9.301197 9.684252 9.855854 10.805264 11.680122 11.175312 10.795182 12.255278 10.247987 6.733161 5.690880 6.609250 6.305179 7.569443 5.206933 5.037945 4.683864 6.908971 7.851905 6.893691 5.198177 6.144373 4.526555 4.894625 4.700992 5.106701 5.529191 3.426613 2.173212 3.881258 1.091325 2.507470 3.408445 4.974334 2.150849 0.000000 12.085652 10.351752 10.967365 10.765013 11.098654 11.278975 11.678465 11.104309 11.651043 11.817681 12.060181 13.828274 14.401933 13.952615 14.025879 15.389815 13.568435 8.973680 7.294623 8.246420 8.031768 8.805207 7.721191 7.833033 7.447957 8.655988 9.218107 8.819414 6.030007 6.348265 5.275348 5.798454 4.709918 5.147880 4.749882 3.426699 3.882139 2.174517 3.408870 4.974302 1.091222 2.498405 2.150488 4.295531 0.000000 11.491507 9.937744 10.267815 9.822783 10.455288 10.699158 11.249975 10.302952 11.382108 11.619487 11.941690 13.102828 13.934030 13.300850 13.228719 14.575059 12.563134 8.756211 7.421938 8.274552 7.876228 9.076207 7.320941 7.329618 6.784857 8.804063 9.596774 8.910524 6.541373 7.215684 5.681948 6.329847 5.636934 6.073932 6.110263 4.120379 3.614697 3.615092 2.352468 4.503185 2.351927 4.497989 1.338931 2.591419 2.591811 0.000000 0.5376803 0.0530435 0.0505668 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 3.56D-04 3.47D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 7.32D-06 5.74D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.92D-08 3.97D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 5.51D-10 2.89D-06. 132 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.81D-12 2.13D-07. 48 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.28D-14 1.15D-08. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 3.77D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 993 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 244.070 -1.172 195.741 -1.986 -10.585 236.173 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 -0.000006095 -0.000027147 0.000037107 0.000006331 0.000011931 -0.000020799 -0.000016299 0.000015242 -0.000002635 0.000002622 -0.000005059 0.000002646 0.000003701 -0.000003481 0.000005518 0.000002323 -0.000012095 -0.000018819 0.000002439 0.000002468 0.000007116 -0.000001985 0.000002987 0.000005126 0.000019961 0.000012490 0.000002809 -0.000004039 -0.000002565 0.000005684 -0.000001623 -0.000004370 0.000002155 -0.000022382 -0.000105591 0.000139691 0.000025996 0.000023101 -0.000026082 0.000006346 0.000040306 -0.000015234 0.000010164 0.000003115 -0.000041841 0.000008515 0.000024663 -0.000032051 -0.000012648 0.000025418 -0.000032004 -0.000002546 -0.000006269 0.000002572 -0.000007613 0.000009423 0.000002871 0.000003192 0.000002125 0.000004967 0.000000311 -0.000004445 -0.000003697 -0.000001329 -0.000004152 -0.000002285 -0.000008330 0.000004536 0.000004422 -0.000002071 0.000003566 -0.000009905 0.000003541 -0.000002455 -0.000002538 0.000011012 0.000008908 0.000011675 -0.000001075 0.000000758 -0.000001212 0.000003746 -0.000003425 -0.000015511 0.000009036 0.000045168 0.000014522 -0.000010062 -0.000004561 -0.000002699 0.000004321 -0.000003497 -0.000002737 -0.000001132 -0.000021191 -0.000022421 0.000006980 -0.000014554 0.000035024 -0.000004522 -0.000004024 0.000005482 -0.000008255 -0.000003990 -0.000011032 0.000002050 -0.000001125 -0.000011112 0.000008625 -0.000001236 -0.000005074 0.000011384 -0.000007072 0.000018327 -0.000022290 0.000000778 -0.000008827 -0.000009690 0.000003884 -0.000003993 -0.000016463 -0.000001413 0.000001972 -0.000004741 0.000001479 -0.000004791 0.000051232 0.000000145 -0.000010892 0.000002190 0.000002496 -0.000007574 0.000002640 -0.000001425 0.000003358 -0.000043469 0.000000159 0.000002721 0.000139691 0.000020473 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= 78.3553, EpsInf= 1.7778) 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= 3.56D-04 3.47D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 7.33D-06 5.76D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.94D-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 2.13D-07. 48 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.28D-14 1.15D-08. 2 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 4.18D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 3 -1768.63428896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT27188S 2026-02-27T19:52:23.000 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 -0.243468 -0.160116 0.184579 0.184837 0.184661 1.481867 -0.332619 -0.331023 -0.334410 -0.314083 -0.332458 -0.203779 -0.288839 0.130022 0.122998 0.124387 0.348090 -0.422772 0.389761 -0.160741 0.007930 0.001674 -0.047974 -0.050950 0.284898 -0.222474 -0.00000 -24.84699 -24.83024 -19.26678 -10.38810 -10.36531 -10.35205 -10.34335 -10.33754 -10.32390 -10.32238 -10.32164 -10.32154 -10.31943 -10.31502 -10.31315 -10.31260 -10.31244 -10.31221 -10.30322 -10.30081 -10.30073 -8.38422 -6.34042 -6.34042 -6.33458 -1.43424 -1.32805 -1.32797 -1.31760 -1.30159 -1.28138 -1.14043 -1.05595 -1.02339 -0.96592 -0.91127 -0.87271 -0.85401 -0.82808 -0.78699 -0.78615 -0.78612 -0.76311 -0.76040 -0.75188 -0.72814 -0.71990 -0.71891 -0.71888 -0.68592 -0.64312 -0.64093 -0.62904 -0.62443 -0.61613 -0.60277 -0.60272 -0.60151 -0.59110 -0.58451 -0.58050 -0.56726 -0.56451 -0.56132 -0.55861 -0.54540 -0.53985 -0.53889 -0.53680 -0.53319 -0.53308 -0.52998 -0.52121 -0.51906 -0.51450 -0.50913 -0.50883 -0.49555 -0.49252 -0.47073 -0.46167 -0.45952 -0.45390 -0.45154 -0.44363 -0.43321 -0.43282 -0.43249 -0.43225 -0.41241 -0.40050 -0.39744 -0.38681 -0.38544 -0.37112 -0.35013 -0.34634 -0.32302 0.03599 0.04633 0.05792 0.13434 0.14388 0.14741 0.14878 0.15558 0.16050 0.17020 0.17912 0.18332 0.18581 0.18905 0.19431 0.19922 0.20118 0.20299 0.20539 0.20908 0.21269 0.22344 0.22505 0.23199 0.23272 0.23456 0.23792 0.23979 0.24356 0.24513 0.25080 0.26464 0.26495 0.27237 0.29085 0.29166 0.29352 0.29867 0.30532 0.30720 0.31819 0.34559 0.37041 0.37541 0.38005 0.38797 0.39368 0.41957 0.42669 0.46288 0.48147 0.48667 0.49296 0.49380 0.50132 0.50515 0.50983 0.51637 0.52621 0.52883 0.52985 0.53980 0.54547 0.54929 0.55524 0.56127 0.57805 0.58682 0.59507 0.60646 0.60716 0.61664 0.62575 0.62742 0.63851 0.64162 0.64388 0.65328 0.65554 0.66479 0.67421 0.67955 0.68525 0.69178 0.69763 0.69927 0.70803 0.71398 0.71636 0.71776 0.72070 0.72317 0.72746 0.73186 0.74031 0.74328 0.74862 0.75193 0.75638 0.76033 0.76073 0.76453 0.77060 0.77384 0.77914 0.78273 0.78488 0.79449 0.79973 0.80335 0.80910 0.81056 0.81284 0.82368 0.82837 0.84153 0.84511 0.84731 0.85666 0.86012 0.88261 0.88975 0.89588 0.90084 0.91489 0.91807 0.94133 0.95311 0.96613 0.98884 0.99593 1.00834 1.03755 1.05589 1.06125 1.06691 1.07910 1.10363 1.12328 1.14571 1.15229 1.16061 1.16813 1.19834 1.20550 1.20964 1.21628 1.22129 1.22984 1.23264 1.24031 1.24576 1.25309 1.27384 1.27700 1.29395 1.30626 1.31409 1.31530 1.31928 1.33167 1.33838 1.34284 1.35113 1.36143 1.37579 1.38515 1.38910 1.40679 1.42155 1.47625 1.48677 1.49128 1.50665 1.51720 1.52148 1.52454 1.54328 1.56321 1.57347 1.57502 1.58529 1.58809 1.59167 1.59990 1.60176 1.60323 1.60608 1.60902 1.63690 1.64614 1.65855 1.66379 1.67459 1.68330 1.69278 1.70923 1.71254 1.72062 1.72718 1.73361 1.74331 1.74632 1.75828 1.75999 1.76349 1.77116 1.77515 1.79064 1.79560 1.80391 1.80889 1.81058 1.82192 1.82675 1.84192 1.85950 1.86585 1.86998 1.88653 1.89064 1.91641 1.92016 1.92250 1.93016 1.95127 1.95640 1.96632 1.97132 1.98214 1.98426 1.99067 2.00029 2.00996 2.01420 2.01620 2.02344 2.03384 2.03752 2.04474 2.05215 2.06105 2.08171 2.10147 2.11301 2.11878 2.12028 2.12551 2.12935 2.13589 2.14802 2.15027 2.16287 2.16829 2.16893 2.19615 2.20186 2.21642 2.25064 2.25286 2.26886 2.27448 2.28284 2.30494 2.33556 2.34031 2.34276 2.34933 2.35140 2.36970 2.37911 2.38373 2.39646 2.40766 2.41446 2.41612 2.42501 2.43241 2.43472 2.43890 2.45371 2.46328 2.51518 2.52222 2.54035 2.54364 2.54690 2.55584 2.56390 2.56579 2.58469 2.61208 2.62706 2.63265 2.68711 2.70517 2.72047 2.73866 2.75008 2.76182 2.77381 2.79214 2.82513 2.83907 2.86651 2.87450 2.91257 2.92150 2.92792 2.93820 2.94212 2.95349 2.96129 2.96613 2.97456 2.97647 2.99087 2.99899 3.01448 3.03232 3.03474 3.04148 3.06435 3.06700 3.08593 3.08652 3.09418 3.10601 3.11177 3.11481 3.11705 3.12080 3.12435 3.12814 3.12909 3.13838 3.14592 3.15699 3.15981 3.16241 3.17147 3.17658 3.19279 3.20039 3.22587 3.23926 3.26324 3.26525 3.27297 3.27583 3.30556 3.30660 3.32507 3.39003 3.40513 3.45061 3.55009 3.59734 3.61896 3.63626 3.63846 3.65956 3.77477 3.86201 3.97889 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 -0.243458 -0.160109 0.067443 0.058479 0.058693 0.066846 0.059006 0.059033 0.067544 0.058723 0.058443 1.481897 -0.332642 -0.331042 -0.334424 -0.314195 -0.332465 -0.203787 -0.288805 0.062204 0.033998 0.033846 0.056381 0.035317 0.031274 0.061520 0.031143 0.031738 0.314221 0.014437 0.019455 -0.422808 0.303455 0.059878 0.026423 -0.160636 -0.026372 -0.034062 -0.093348 0.034207 -0.097015 0.035694 0.284894 0.045411 0.046100 -0.222539 -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 -0.243458 -0.160109 0.184615 0.184886 0.184710 1.481897 -0.332642 -0.331042 -0.334424 -0.314195 -0.332465 -0.203787 -0.288805 0.130048 0.122973 0.124400 0.348113 -0.422808 0.389755 -0.160636 0.007836 0.001633 -0.047937 -0.050915 0.284894 -0.222539 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 244.079 -1.167 195.769 -1.982 -10.645 236.153 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7028 -2.4848 5.2686 5.8674 -169.1581 -167.4804 -174.5298 -11.9531 16.3421 12.8804 1.2314 2.9090 -4.1404 -11.9531 16.3421 12.8804 110.6603 319.0992 460.7014 28.7342 156.4109 38.5089 -25.1275 -33.6129 152.5126 4.2022 -5148.4408 -8252.9725 -11227.7101 -2611.8757 2923.3779 -2500.3830 4014.8477 2771.9920 4053.4437 -2399.0808 -2818.2169 -3163.5659 1589.8639 1044.0285 -927.3903 0 -1768.634289 5.364E-9 9.363E-7 0.9154847,2.1627938,-3.0782784,-8.8868258,12.1499463,9.5762486 C01 [X(C18H20F6O1S1)] 0.2765166 -0.9776004 2.0728087 0.|0.|0.|0.|0.|0. 0.000001416 0.000000345 0.000000882 0.000000740 0.000000179 0.000000584 0.000000957 0.000000351 0.000000519 0.000001073 0.000000448 0.000000092 0.000000854 0.000000266 0.000000595 0.000001156 0.000000370 0.000000603 0.000001181 0.000000354 0.000000825 0.000001286 0.000000508 0.000000232 0.000000874 0.000000111 0.000001129 0.000000736 0.000000032 0.000001311 0.000000873 0.000000083 0.000001422 0.000001837 0.000000578 0.000001035 0.000001794 0.000000438 0.000001663 0.000001649 0.000000427 0.000001301 0.000002134 0.000000712 0.000000971 0.000002379 0.000000751 0.000001319 0.000001934 0.000000702 0.000000592 0.000000234 -0.000000014 0.000000426 -0.000000374 -0.000000114 0.000000071 -0.000000222 -0.000000169 0.000000464 -0.000000243 -0.000000141 0.000000227 -0.000000302 -0.000000304 0.000000821 0.000000107 0.000000035 -0.000000077 0.000000232 0.000000164 -0.000000254 0.000000080 0.000000116 -0.000000374 -0.000000020 -0.000000149 0.000000587 -0.000000127 -0.000000260 0.000000949 0.000000107 -0.000000054 0.000000474 -0.000000840 -0.000000650 -0.000000064 -0.000001010 -0.000000476 0.000000322 -0.000000972 -0.000000300 -0.000000279 -0.000000855 -0.000000272 -0.000000139 -0.000001066 -0.000000241 -0.000000682 -0.000001168 -0.000000399 -0.000000540 -0.000001506 -0.000000604 -0.000000265 -0.000001346 -0.000000362 -0.000000924 -0.000000805 -0.000000155 -0.000001246 -0.000001773 -0.000000450 -0.000001177 -0.000000962 -0.000000085 -0.000001703 -0.000000547 -0.000000028 -0.000001088 -0.000001694 -0.000000393 -0.000001613 -0.000002017 -0.000000623 -0.000001014 -0.000001495 -0.000000204 -0.000001862 -0.000000710 0.000000103 -0.000001931 -0.000002125 -0.000000496 -0.000001847 -0.000001457 -0.000000130 -0.000002339 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:1.3257,1.5421,-3.1994;1.0403,.5368,-1.6963;.113,1.6533,-2.2633;-.8528,1.3289,-2.6722;.0336,2.5751,-1.6717;1.1992,.0139,-3.1571;2.1093,-.5596,-3.3783;.3044,-.417,-3.6258;2.2457,1.4853,-1.9709;2.3049,2.3964,-1.3606;3.224,1.0078,-2.1135;1.6064,2.5633,-4.6723;3.2134,2.4988,-4.5017;1.5624,3.9167,-3.7844;1.6723,1.2933,-5.6696;1.8528,3.5006,-5.9604;.0216,2.6987,-4.9668;.8087,-.281,-.479;.5152,-1.3111,1.0574;.6451,.231,.977;-.2628,.8153,1.1936;1.5367,.6769,1.4446;-.3875,-1.2287,-.2019;-.4513,-2.1347,-.8235;-1.3727,-.7539,-.0716;1.728,-1.3916,.0932;2.7005,-1.0665,.4949;1.8211,-2.3103,-.5054;.2722,-2.1285,2.2884;1.0635,-1.9336,3.0388;-.6923,-1.8276,2.7408;.2605,-3.4901,1.9326;-.1736,-4.3474,2.9521;.1012,-5.3655,2.6332;.3661,-4.1478,3.8975;-1.6694,-4.2819,3.1954;-2.5428,-3.9968,2.14;-2.2035,-4.532,4.4627;-3.9213,-3.9649,2.3385;-2.1314,-3.7853,1.1506;-3.5811,-4.5137,4.6787;-1.5356,-4.7434,5.302;-4.4195,-4.2288,3.6088;-4.6106,-3.7391,1.5232;-4.0073,-4.7073,5.6644;-5.7433,-4.2012,3.8077; Gaussian 16 GINC-EXP-1-34 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:1.3257,1.5421,-3.1994;1.0403,.5368,-1.6963;.113,1.6533,-2.2633;-.8528,1.3289,-2.6722;.0336,2.5751,-1.6717;1.1992,.0139,-3.1571;2.1093,-.5596,-3.3783;.3044,-.417,-3.6258;2.2457,1.4853,-1.9709;2.3049,2.3964,-1.3606;3.224,1.0078,-2.1135;1.6064,2.5633,-4.6723;3.2134,2.4988,-4.5017;1.5624,3.9167,-3.7844;1.6723,1.2933,-5.6696;1.8527,3.5006,-5.9604;.0216,2.6987,-4.9668;.8087,-.281,-.479;.5152,-1.3111,1.0574;.6451,.231,.9769;-.2627,.8153,1.1936;1.5367,.6769,1.4446;-.3875,-1.2287,-.2019;-.4513,-2.1347,-.8235;-1.3727,-.7539,-.0716;1.728,-1.3916,.0932;2.7005,-1.0665,.4949;1.8211,-2.3103,-.5054;.2722,-2.1285,2.2884;1.0635,-1.9336,3.0388;-.6923,-1.8276,2.7408;.2605,-3.4901,1.9326;-.1736,-4.3474,2.9521;.1012,-5.3655,2.6332;.3661,-4.1478,3.8975;-1.6694,-4.2819,3.1954;-2.5428,-3.9968,2.14;-2.2035,-4.532,4.4627;-3.9213,-3.9649,2.3385;-2.1314,-3.7853,1.1506;-3.5811,-4.5137,4.6787;-1.5356,-4.7434,5.302;-4.4195,-4.2288,3.6088;-4.6106,-3.7391,1.5232;-4.0073,-4.7073,5.6644;-5.7433,-4.2012,3.8077; 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 1.8307 1.536 1.534 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 1.6193 1.6161 1.612 1.6176 1.552 1.5511 1.5511 1.5496 1.5517 1.5515 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4073 1.401 1.1017 1.1067 1.5169 1.3993 1.3978 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 89.4389 89.3202 125.1823 89.4551 126.5818 125.2789 87.7133 87.7125 126.8888 87.7192 126.8033 126.902 116.4993 116.502 116.5715 116.6459 112.6456 116.5063 116.5046 116.6303 116.6345 112.603 116.4922 116.4855 116.6609 116.5783 112.6469 92.6153 91.2127 93.7265 92.4862 90.1435 89.6103 87.4551 87.4966 90.1865 87.5643 89.6212 87.4546 127.1458 127.1096 127.187 87.2881 87.2841 87.3486 87.3515 87.355 126.8318 87.3149 126.9919 127.5474 74.2904 116.5212 116.5309 116.6649 116.665 111.6608 74.2609 116.5343 116.589 116.6392 116.5687 111.7108 74.2639 116.5261 116.561 116.6333 116.5814 111.7291 110.1693 109.2045 108.759 107.3199 110.3305 111.0464 114.2415 106.1161 111.1111 113.3183 106.9978 109.4032 109.6375 120.2176 120.9606 118.8073 120.9847 119.1873 119.824 121.0296 119.8151 119.1552 118.7267 121.5577 119.7156 118.6678 121.5603 119.7692 121.7801 119.098 119.1211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 4 13 1 1 10 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0043 180.0705 185.1015 184.9391 180.626 179.8672 181.2918 180.4384 180.0215 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 -66.8175 156.3511 -156.2792 66.8894 69.4276 -67.4038 -156.2775 66.9507 -66.952 156.2762 68.4637 -68.3082 -66.9126 156.2835 -156.3579 66.8382 67.3107 -69.4933 148.5862 58.3872 -121.6343 -31.8522 -90.8644 178.9366 -1.0849 88.6972 29.8375 -60.3616 119.617 -150.6009 67.6097 -155.2847 155.4168 -67.4777 -68.4159 68.6896 155.3625 -67.5439 67.5624 -155.344 -68.5501 68.5435 67.4595 -155.4051 155.2604 -67.6042 -68.6983 68.4371 -59.8487 60.0653 -179.8569 -179.7972 -59.8832 60.1946 60.2266 -179.8594 -59.7816 179.9488 67.575 -67.6782 43.7385 -68.6354 156.1114 -43.733 -156.1068 68.6399 -179.9119 67.7569 -67.6654 -43.6753 -156.0065 68.5712 43.7286 -68.6026 155.9751 179.963 67.6365 -67.7721 43.6747 -68.6519 155.9395 -43.7334 -156.06 68.5314 -43.715 68.4832 -155.9241 43.7167 155.9149 -68.4924 -179.5974 -67.3991 68.1936 43.7567 155.9596 -68.5147 -43.7169 68.4859 -155.9883 179.5222 -68.275 67.2508 -43.7557 68.4398 -155.9957 43.7143 155.9098 -68.5257 -179.9251 -67.7296 67.8349 -57.2442 60.3878 -178.2852 -176.7122 -59.0802 62.2469 62.952 -179.416 -58.0889 -170.069 68.9891 -49.8761 -166.3427 -50.3828 73.584 31.1072 -150.2947 -87.0764 91.5217 155.8743 -25.5277 178.4188 -2.3043 -0.2092 179.0677 -177.9575 2.1905 0.66 -179.1921 -0.3023 179.7133 -179.5747 0.441 -0.5832 -179.9745 179.2698 -0.1215 0.3844 -179.9519 -179.631 0.0327 0.0524 -179.6113 179.4548 -0.2088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00079 0.00176 0.00239 0.00269 0.01219 0.01234 0.01333 0.01501 0.01576 0.01741 0.01825 0.01850 0.01862 0.01873 0.02122 0.02125 0.02175 0.02364 0.02518 0.02526 0.02563 0.02616 0.02649 0.02727 0.02756 0.02804 0.03056 0.03252 0.03264 0.03270 0.03281 0.03315 0.03319 0.03491 0.03561 0.03562 0.04380 0.04385 0.04594 0.04618 0.04690 0.04699 0.04740 0.04742 0.04829 0.04832 0.04861 0.05974 0.06120 0.07382 0.08629 0.08697 0.10257 0.10280 0.10343 0.10436 0.10785 0.10896 0.11402 0.11525 0.12120 0.12280 0.13232 0.13322 0.13619 0.13689 0.14314 0.14629 0.14933 0.15268 0.15464 0.16549 0.16741 0.17615 0.17855 0.18504 0.18903 0.18943 0.19522 0.19776 0.20097 0.20507 0.20570 0.21887 0.22419 0.23474 0.24139 0.24248 0.24459 0.25303 0.27719 0.27746 0.28903 0.30616 0.31653 0.31936 0.32021 0.32076 0.32106 0.32446 0.32733 0.32871 0.33582 0.33836 0.33855 0.34072 0.34152 0.34205 0.34295 0.34564 0.34780 0.34934 0.34975 0.35053 0.35089 0.35323 0.36171 0.36623 0.36769 0.36818 0.39020 0.40127 0.40215 0.40638 0.40703 0.43161 0.43970 0.46451 0.49588 0.49791 0.53719 Angle between quadratic step and forces= 82.35 degrees. 1 2 0.00002452 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 3.45945 2.90259 2.89892 2.90234 3.42813 2.94442 2.94735 2.94469 2.80569 2.07461 2.07522 2.07528 2.07540 2.07532 2.07464 3.05644 3.05994 3.05407 3.04629 3.05675 2.93290 2.93110 2.93119 2.92840 2.93220 2.93190 2.82995 2.08091 2.08087 2.07982 2.08121 2.08107 2.07955 2.09361 2.09190 2.65944 2.64755 2.08191 2.09134 2.86661 2.64422 2.64139 2.63248 2.06398 2.63533 2.06586 2.62632 2.06230 2.62453 2.06211 2.53021 1.56100 1.55893 2.18484 1.56129 2.20927 2.18653 1.53089 1.53087 2.21463 1.53099 2.21314 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-3.14028 -1.18210 1.18394 -0.99909 1.05397 -3.11166 -3.08420 -1.03114 1.08642 1.09872 -3.13139 -1.01384 -2.96826 1.20409 -0.87050 -2.90323 -0.87934 1.28429 0.54293 -2.62313 -1.51976 1.59736 2.72052 -0.44554 3.11400 -0.04022 -0.00365 3.12532 -3.10594 0.03823 0.01152 -3.12749 -0.00528 3.13659 -3.13417 0.00770 -0.01018 -3.14115 3.12885 -0.00212 0.00671 -3.14075 -3.13515 0.00057 0.00091 -3.13481 3.13208 -0.00364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000184 0.000025 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.020281e-11 def2SVP (5D, 7F) 46 46 46 1.00e+00 60 F 0.000000 1.830663 0.000000 1.535985 1.558121 0.000000 2.251502 2.272290 1.097836 0.000000 2.251789 2.273419 1.098158 1.827450 0.000000 1.534045 1.559671 2.160183 2.484974 3.181953 0.000000 2.250120 2.274660 3.182006 3.583127 4.128822 1.098191 0.000000 2.250153 2.274760 2.485861 2.301469 3.583961 1.098256 1.827375 0.000000 1.535851 1.558264 2.159193 3.180732 2.484102 2.160398 2.486155 3.182234 0.000000 2.251596 2.273765 2.484184 3.581980 2.299451 3.182176 3.584304 4.129014 1.098211 0.000000 2.251234 2.272511 3.180718 4.127352 3.581915 2.485256 2.301928 3.583472 1.097852 1.827522 0.000000 1.814086 3.644623 2.976761 3.401668 3.387779 2.993532 3.417558 3.416511 2.977934 3.388589 3.403484 0.000000 2.484884 4.054877 3.916322 4.609746 4.257465 3.469866 3.440176 4.210912 2.892801 3.271391 2.815456 1.617396 0.000000 2.457075 4.007066 3.088277 3.710380 2.932716 3.969631 4.527870 4.515456 3.109287 2.955908 3.743680 1.619251 2.291519 0.000000 2.506775 4.093763 3.763487 3.919418 4.506835 2.858979 2.978983 2.995587 3.747802 4.492681 3.890411 1.616143 2.278668 3.232389 0.000000 3.425895 5.256115 4.484173 4.780028 4.749652 4.521423 4.818528 4.816172 4.486876 4.752022 4.784719 1.612026 2.232277 2.234407 2.233630 0.000000 2.482338 4.050574 2.899977 2.811748 3.297398 3.445302 4.183063 3.403788 3.923541 4.278881 4.610378 1.617565 3.231732 2.292497 2.279006 2.232382 0.000000 3.315367 1.484706 2.722010 3.187850 3.190723 2.722390 3.189830 3.189887 2.722294 3.191348 3.188411 5.129309 5.449042 5.395845 5.492427 6.740679 5.444096 0.000000 5.188269 3.357608 4.469528 4.769799 4.773098 4.470479 4.772988 4.772501 4.470504 4.774480 4.771673 7.002191 7.259415 7.202101 7.305804 8.613453 7.253469 1.872903 0.000000 4.429921 2.719562 3.578454 4.094540 3.589439 4.176633 4.662309 4.660665 3.581246 3.592822 4.099342 6.186859 6.461782 6.090718 6.808856 7.763767 6.465758 1.552025 1.549641 0.000000 4.727554 3.182276 3.576799 3.944121 3.375554 4.659167 5.330962 5.006729 4.093341 3.951789 4.809442 6.399763 6.881410 6.142498 7.146773 7.928803 6.448080 2.268838 2.268380 1.101169 0.000000 4.728656 3.183015 4.090113 4.804477 3.946399 4.661450 5.011731 5.331521 3.580818 3.378828 3.951756 6.401539 6.441218 6.151450 7.142189 7.931472 6.891243 2.268937 2.268366 1.101150 1.822152 0.000000 4.426923 2.718276 3.578562 3.586116 4.099587 3.576965 4.095274 3.586213 4.174862 4.661918 4.658187 6.191853 6.734188 6.566002 6.363915 7.781124 6.188364 1.551070 1.551653 2.141681 2.478150 3.169411 0.000000 4.724584 3.181787 4.091561 3.946606 4.810090 3.575758 3.945186 3.372631 4.657804 5.330698 5.004650 6.412356 6.959064 7.031518 6.304439 7.965768 6.383752 2.267675 2.269433 3.168648 3.578717 4.123318 1.100591 0.000000 4.726121 3.182451 3.578514 3.372176 3.952242 4.089518 4.805836 3.944448 4.659881 5.011066 5.329327 6.406612 7.158082 6.649416 6.693347 7.948755 6.150387 2.268902 2.269189 2.478080 2.301139 3.579200 1.101329 1.822361 0.000000 4.428275 2.719234 4.175262 4.659301 4.660537 3.580381 3.590108 4.099739 3.578434 4.098238 3.586650 6.193994 6.201157 6.575856 6.357818 7.784310 6.726483 1.551122 1.551494 2.141639 3.169340 2.478239 2.142243 2.478289 3.169881 0.000000 4.726820 3.182547 4.658349 5.328640 5.006790 4.093651 3.950731 4.810813 3.577557 3.948615 3.373459 6.408767 6.159569 6.666401 6.680370 7.952897 7.154242 2.268151 2.269747 2.478036 3.579174 2.301282 3.169832 3.579523 4.124250 1.101257 0.000000 4.726921 3.183398 4.660224 5.008796 5.331245 3.580443 3.376607 3.952445 4.090797 4.808190 3.945046 6.415646 6.405935 7.042354 6.298972 7.970224 6.944893 2.267923 2.268497 3.168355 4.122926 3.578666 2.477851 2.301182 3.579159 1.100448 1.822380 0.000000 6.685781 4.855121 5.919954 6.150364 6.153326 5.924739 6.160224 6.157016 5.924252 6.158149 6.158407 8.499666 8.727457 8.665410 8.774951 10.110827 8.717942 3.370425 1.497544 2.725131 3.186089 3.190829 2.728842 3.194915 3.188208 2.735261 3.200225 3.199641 0.000000 7.145951 5.340885 6.471622 6.850683 6.601357 6.496158 6.645382 6.877084 6.179315 6.296441 6.313875 8.943008 9.007058 9.001767 9.307015 10.542287 9.307691 3.895009 2.148063 3.018573 3.566585 3.095131 3.620065 4.153653 4.123288 3.067916 3.146907 3.643839 1.107892 0.000000 7.121320 5.317914 6.148684 6.268146 6.275392 6.461700 6.848371 6.596764 6.465882 6.606602 6.851289 8.917236 9.296544 8.981056 9.277205 10.515620 8.966794 3.874531 2.135101 3.022830 3.092482 3.594563 3.018459 3.585635 3.086297 3.613581 4.139380 4.133766 1.106984 1.784114 0.000000 7.265993 5.476573 6.639398 6.757646 7.058921 6.250056 6.341236 6.351508 6.628187 7.048095 6.736695 9.059719 9.272860 9.446685 9.092165 10.663221 9.271397 4.051440 2.361924 3.861009 4.399596 4.385236 3.176419 3.152703 3.764358 3.152869 3.727490 3.125880 1.407317 2.071564 2.079638 0.000000 8.647258 6.851050 7.955575 8.019625 8.327251 7.630669 7.722249 7.677616 8.006850 8.379832 8.116706 10.443027 10.672439 10.802326 10.467053 12.047003 10.601603 5.410420 3.644630 5.053014 5.454730 5.517320 4.440684 4.385003 4.847016 4.530587 5.006230 4.481399 2.358491 2.713756 2.581300 1.401022 0.000000 9.123259 7.379991 8.558028 8.594905 9.032701 7.979385 7.954103 7.981514 8.528235 9.003039 8.538222 10.885837 11.065259 11.378982 10.758508 12.471023 11.081393 6.003189 4.369520 5.861715 6.356708 6.323280 5.038811 4.763603 5.545696 4.989014 5.459870 4.705678 3.259767 3.587313 3.627396 2.008361 1.101700 0.000000 9.146649 7.327381 8.465923 8.639450 8.736306 8.232850 8.297639 8.397776 8.348818 8.615874 8.418931 10.955231 11.082866 11.201744 11.083365 12.565270 11.205689 5.856722 4.016826 5.270755 5.686736 5.537521 5.088585 5.196923 5.504083 4.891214 5.149873 4.987870 2.583647 2.475162 2.800241 2.074734 1.106687 1.775204 0.000000 9.153372 7.381881 8.258463 8.159496 8.579506 8.187625 8.446812 8.084755 8.676456 9.008527 8.950453 10.931084 11.360729 11.241942 10.992716 12.522115 10.872450 5.970747 4.262594 5.535810 5.654060 6.159108 4.744185 4.716593 4.817501 5.433303 6.060386 5.455946 3.038039 3.606746 2.680550 2.438547 1.516944 2.150642 2.157370 0.000000 8.611274 6.936096 7.639792 7.374043 8.022249 7.625412 7.994245 7.359766 8.359618 8.753731 8.740308 10.327501 10.928804 10.703989 10.331632 11.880605 10.095144 5.647878 4.211459 5.421207 5.408423 6.242531 4.218051 4.077273 4.095922 5.405223 6.227769 5.374550 3.381780 4.250941 2.913897 2.856255 2.528953 3.017793 3.401910 1.399262 0.000000 10.395094 8.610955 9.426759 9.331747 9.651227 9.502851 9.790892 9.415264 9.868899 10.111375 10.168192 12.178090 12.614882 12.392667 12.313417 13.770171 12.089211 7.180842 5.418631 6.553699 6.561078 7.087333 5.997336 6.063107 5.960207 6.664204 7.197373 6.768700 4.078362 4.410524 3.544366 3.682164 2.537015 3.058284 2.658894 1.397761 2.407607 0.000000 9.408836 7.820616 8.307625 7.908666 8.630993 8.500052 8.980274 8.125065 9.290199 9.639249 9.777599 11.059958 11.809791 11.387748 11.093542 12.567619 10.645023 6.624321 5.325994 6.349095 6.127517 7.220442 5.140779 5.038708 4.755445 6.601347 7.459714 6.618140 4.578171 5.428187 3.893108 4.228152 3.816795 4.269464 4.565648 2.430120 1.393046 2.790119 0.000000 7.697753 6.070031 6.802272 6.511812 7.287465 6.639469 6.992822 6.331873 7.528789 8.012544 7.893509 9.390488 10.000267 9.865089 9.315356 10.932724 9.170589 4.855891 3.624232 4.885676 4.965867 5.783842 3.377350 3.073158 3.355398 4.662965 5.582942 4.532114 3.133180 4.147563 2.903896 2.533756 2.719302 3.111206 3.730186 2.154404 1.092213 3.396030 2.155669 0.000000 11.082146 9.354439 9.993506 9.778309 10.180588 10.234706 10.626880 10.042161 10.684448 10.902668 11.087318 12.823179 13.402232 13.005846 12.977182 14.385641 12.571118 7.986710 6.336407 7.353613 7.180262 7.974536 6.694045 6.762359 6.448125 7.678614 8.297328 7.804696 5.123477 5.560473 4.394972 4.831838 3.823583 4.297488 4.040330 2.430664 2.791091 1.394556 2.427656 3.883263 0.000000 10.952993 9.137392 10.043385 10.046221 10.230101 10.082950 10.302253 10.090036 10.295159 10.493666 10.522256 12.757157 13.081058 12.928972 12.927036 14.362666 12.777195 7.669953 5.831194 6.943050 7.028437 7.327881 6.630515 6.745536 6.694609 7.001224 7.387279 7.135320 4.380306 4.446632 3.971507 4.018633 2.744732 3.191849 2.437957 2.160633 3.401446 1.093208 3.883265 4.301967 2.150658 0.000000 10.614253 8.981339 9.467041 9.113746 9.695702 9.764568 10.242436 9.443750 10.402392 10.668013 10.889826 12.288994 13.011607 12.521681 12.397283 13.807778 11.885020 7.721980 6.274874 7.243386 6.968177 8.014118 6.307038 6.306913 5.907894 7.628982 8.389935 7.716992 5.307200 5.971347 4.517905 5.025707 4.298037 4.762362 4.794971 2.781449 2.394396 2.394154 1.389788 3.387438 1.388843 3.383608 0.000000 9.243015 7.783362 8.107284 7.576714 8.464291 8.351226 8.904515 7.855268 9.301197 9.684252 9.855854 10.805264 11.680122 11.175312 10.795182 12.255278 10.247987 6.733161 5.690880 6.609250 6.305179 7.569443 5.206933 5.037945 4.683864 6.908971 7.851905 6.893691 5.198177 6.144373 4.526555 4.894625 4.700992 5.106701 5.529191 3.426613 2.173212 3.881258 1.091325 2.507470 3.408445 4.974334 2.150849 0.000000 12.085652 10.351752 10.967365 10.765013 11.098654 11.278975 11.678465 11.104309 11.651043 11.817681 12.060181 13.828274 14.401933 13.952615 14.025879 15.389815 13.568435 8.973680 7.294623 8.246420 8.031768 8.805207 7.721191 7.833033 7.447957 8.655988 9.218107 8.819414 6.030007 6.348265 5.275348 5.798454 4.709918 5.147880 4.749882 3.426699 3.882139 2.174517 3.408870 4.974302 1.091222 2.498405 2.150488 4.295531 0.000000 11.491507 9.937744 10.267815 9.822783 10.455288 10.699158 11.249975 10.302952 11.382108 11.619487 11.941690 13.102828 13.934030 13.300850 13.228719 14.575059 12.563134 8.756211 7.421938 8.274552 7.876228 9.076207 7.320941 7.329618 6.784857 8.804063 9.596774 8.910524 6.541373 7.215684 5.681948 6.329847 5.636934 6.073932 6.110263 4.120379 3.614697 3.615092 2.352468 4.503185 2.351927 4.497989 1.338931 2.591419 2.591811 0.000000 0.5376803 0.0530435 0.0505668 1 -1768.63428896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 8.34D+00 4.17D-01. 138 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 2.02D-01 7.13D-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 4.65D-04. 138 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 1.47D-07 3.66D-05. 135 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 8.08D-10 2.62D-06. 46 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 3.74D-12 2.07D-07. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 1.71D-14 1.35D-08. 2 vectors produced by pass 9 Test12= 3.76D-14 1.00D-09 XBig12= 8.69D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1014 with 141 vectors. Isotropic polarizability for W= 0.000000 263.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 -0.243457 -0.160108 0.067443 0.058479 0.058693 0.066846 0.059006 0.059033 0.067545 0.058723 0.058443 1.481898 -0.332641 -0.331042 -0.334424 -0.314195 -0.332465 -0.203787 -0.288806 0.062204 0.033998 0.033846 0.056381 0.035317 0.031274 0.061520 0.031143 0.031738 0.314221 0.014437 0.019455 -0.422808 0.303456 0.059878 0.026423 -0.160637 -0.026371 -0.034063 -0.093348 0.034207 -0.097015 0.035695 0.284895 0.045411 0.046100 -0.222539 -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 -0.243457 -0.160108 0.184615 0.184886 0.184710 1.481898 -0.332641 -0.331042 -0.334424 -0.314195 -0.332465 -0.203787 -0.288806 0.130048 0.122973 0.124400 0.348114 -0.422808 0.389756 -0.160637 0.007836 0.001631 -0.047937 -0.050915 0.284895 -0.222539 0.00000 281.103 4.852 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