Gaussian 16 GINC-EXP-1-44 TVU3 Template file ES64L-G16RevC.01 25-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd nosymm def2svp SCRF=(solvent=DiMethylSulfoxide) 318.19391919999987 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6076,1.1015,.6428;.3235,-.1025,.7007;.2025,1.3951,1.1132;-.4076,2.0322,.4834;.0723,1.6127,2.1677;1.1055,.3514,-.5678;1.7829,-.3653,-1.0191;.5548,.9208,-1.3077;1.6746,-.1656,1.4661;1.6459,-.0503,2.5443;2.3934,-.9155,1.1539;3.0475,2.4085,.6038;3.1955,2.3848,2.294;2.0011,3.7364,.7183;4.2303,1.1978,.4821;4.2836,3.4933,.5993;3.0321,2.5533,-1.0847;-.786,-1.1223,.7306;-.3934,-2.0981,.4101;-1.1712,-1.2141,1.7574;-1.8001,-.6757,-.1389;-2.9313,-1.5249,-.1731;-3.3161,-1.6869,.8429;-3.677,-.9638,-.744;-2.6736,-2.8529,-.8463;-1.8223,-2.9166,-1.9438;-3.2904,-4.0124,-.3927;-1.5807,-4.1193,-2.5832;-1.3462,-2.013,-2.292;-3.0702,-5.2227,-1.0276;-3.9523,-3.9733,.4588;-2.2147,-5.2547,-2.1132;-.9211,-4.1845,-3.4336;-3.545,-6.1304,-.691;-1.9887,-6.4396,-2.7366; g16 Output=BCP_Min_DMSO_000011.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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.7612 1.5105 1.51 1.5126 1.9451 1.5581 1.5578 1.5541 1.5073 1.0839 1.0846 1.0845 1.0839 1.0847 1.0847 1.6969 1.6945 1.6969 1.6446 1.6948 1.0995 1.1005 1.4085 1.4149 1.0985 1.094 1.511 1.3904 1.3895 1.3834 1.0792 1.3843 1.0793 1.3828 1.0782 1.3826 1.0782 1.3578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 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 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 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 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 92.1169 91.9789 124.3504 92.0059 124.3217 122.7543 88.5365 88.6348 126.0087 88.6513 125.6497 127.0629 117.187 116.9645 117.0552 117.3591 112.302 117.0154 117.0834 117.3764 116.9936 112.3542 116.7935 116.8589 117.5321 117.5438 112.1598 92.0169 93.9012 92.1801 94.0535 89.8561 90.0373 86.926 86.9868 89.6988 86.9349 89.7644 87.0048 109.3801 109.4239 107.6506 108.8348 111.0135 110.5138 113.5915 110.2549 104.4591 113.6984 108.6403 110.0115 109.5431 119.7599 120.816 119.4192 120.7721 119.1061 120.1216 120.6153 119.9712 119.4126 118.4684 121.5963 119.934 118.6082 121.5193 119.8719 122.1128 118.9568 118.9304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 5 4 13 1 1 5 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3637 178.9429 186.0705 186.0814 178.7316 179.2412 179.1113 179.9675 179.8925 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 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 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 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 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 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 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 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 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 -64.8395 157.4317 -156.9211 65.35 70.2875 -67.4413 -157.4552 64.7949 -65.3996 156.8505 67.3983 -70.3516 -65.47 157.6939 -157.6589 65.5051 68.4426 -68.3935 72.637 -17.3563 162.7512 -107.3306 -165.9793 104.0275 -75.8651 14.0532 -46.6649 -136.6582 43.4493 133.3675 66.8323 -155.0888 155.5177 -66.4034 -67.7683 70.3106 155.1662 -66.723 66.4978 -155.3914 -69.9715 68.1393 66.2939 -154.9766 154.8616 -66.4088 -69.6748 69.0548 -178.4366 -59.2977 60.8441 62.72 -178.1412 -57.9994 -57.639 61.4998 -178.3584 -178.0208 62.2921 -58.5706 54.1035 170.6543 -69.9753 -36.0858 144.7194 -160.2962 20.5091 80.3478 -98.847 -179.429 0.7721 -0.223 179.9781 178.8184 -0.8415 -0.3791 179.961 0.5717 -179.8332 -179.6314 -0.0363 0.6072 -179.6932 -179.731 -0.0315 -0.337 179.7492 -179.939 0.1472 -0.2477 179.6662 -179.9524 -0.0385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 35 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00120 0.00252 0.00422 0.01337 0.01636 0.01660 0.01742 0.01849 0.01864 0.02057 0.02126 0.02143 0.02364 0.02607 0.02659 0.02748 0.02754 0.02795 0.03045 0.03253 0.03262 0.03279 0.03510 0.03561 0.04563 0.04587 0.04706 0.04839 0.04841 0.04900 0.05970 0.06278 0.07419 0.10264 0.10301 0.10384 0.10422 0.10792 0.10878 0.11587 0.11842 0.12306 0.12973 0.13619 0.13963 0.13992 0.14292 0.15422 0.15823 0.16954 0.17102 0.17607 0.18294 0.18902 0.19183 0.19569 0.19846 0.20205 0.22252 0.22453 0.24083 0.24214 0.24456 0.24822 0.25600 0.27819 0.28673 0.30631 0.31564 0.31787 0.32154 0.32396 0.32505 0.32694 0.32940 0.33132 0.33980 0.34769 0.34960 0.34994 0.35103 0.35180 0.35426 0.36258 0.36707 0.36811 0.36845 0.39276 0.40420 0.40535 0.40849 0.42258 0.43166 0.44864 0.46753 0.49603 0.49910 0.53776 1 2 0.00004746 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 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 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 3.45482 2.90086 2.90118 2.90736 3.42519 2.94229 2.94218 2.93542 2.83084 2.07389 2.07577 2.07589 2.07398 2.07487 2.07498 3.05777 3.05370 3.05816 3.04633 3.05407 2.09072 2.09208 2.65354 2.65154 2.09064 2.08109 2.86528 2.64467 2.64098 2.63202 2.06406 2.63547 2.06581 2.62669 2.06224 2.62430 2.06205 2.52948 1.56115 1.55758 2.20368 1.55740 2.19905 2.18151 1.53359 1.53438 2.21684 1.53435 2.20724 2.21187 2.03340 2.03258 2.03464 2.03652 1.96646 2.03363 2.03279 2.03561 2.03528 1.96638 2.03246 2.03236 2.03632 2.03667 1.96594 1.60081 1.63055 1.59731 1.62771 1.56770 1.57639 1.52703 1.52808 1.56275 1.52732 1.56888 1.52775 1.90246 1.91812 1.89065 1.87667 1.94361 1.93226 1.99349 1.93750 1.84881 1.97663 1.86928 1.91484 1.91264 2.09764 2.11154 2.07380 2.11147 2.08153 2.09013 2.11223 2.09121 2.07974 2.07209 2.12163 2.08947 2.07114 2.12152 2.09048 2.12558 2.07843 2.07916 3.14524 3.14306 3.12784 3.22853 3.22786 3.12506 3.13544 3.12453 3.13561 3.13651 -1.16728 2.72786 -2.72481 1.17033 1.21001 -1.17804 -2.72672 1.16801 -1.16901 2.72572 1.17596 -1.21250 -1.16791 2.72957 -2.72924 1.16824 1.19634 -1.18936 1.33133 -0.23815 2.90852 -1.80428 -2.83644 1.87726 -1.25926 0.31113 -0.75552 -2.32500 0.82167 2.39206 1.17876 -2.70982 2.71442 -1.17416 -1.19124 1.20337 2.71101 -1.17805 1.17532 -2.71373 -1.19525 1.19888 1.17630 -2.71080 2.71118 -1.17592 -1.20478 1.19130 3.13281 -1.09778 1.01531 1.03923 3.09182 -1.07828 -1.04934 1.00325 3.11634 2.98403 0.89211 -1.19484 0.89432 2.91762 -1.26879 -0.58507 2.57843 -2.76052 0.40298 1.47495 -1.64474 -3.11630 0.03699 0.00386 -3.12604 3.10800 -0.03611 -0.01198 3.12710 0.00540 -3.13703 3.13525 -0.00718 0.01054 3.14149 -3.12855 0.00240 -0.00694 3.14037 3.13548 -0.00040 -0.00093 3.13495 -3.13207 0.00381 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 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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0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00011 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 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 3.45482 2.90086 2.90118 2.90736 3.42519 2.94229 2.94218 2.93542 2.83084 2.07389 2.07577 2.07589 2.07398 2.07487 2.07498 3.05778 3.05370 3.05816 3.04633 3.05407 2.09072 2.09208 2.65354 2.65154 2.09064 2.08109 2.86528 2.64467 2.64098 2.63202 2.06406 2.63547 2.06581 2.62669 2.06224 2.62430 2.06205 2.52948 1.56115 1.55758 2.20367 1.55740 2.19906 2.18151 1.53359 1.53438 2.21684 1.53435 2.20724 2.21187 2.03340 2.03258 2.03464 2.03652 1.96646 2.03363 2.03279 2.03561 2.03528 1.96638 2.03246 2.03236 2.03632 2.03667 1.96594 1.60081 1.63054 1.59732 1.62772 1.56770 1.57639 1.52703 1.52808 1.56275 1.52732 1.56888 1.52775 1.90246 1.91812 1.89065 1.87667 1.94361 1.93226 1.99349 1.93750 1.84881 1.97663 1.86928 1.91484 1.91264 2.09764 2.11154 2.07380 2.11147 2.08153 2.09013 2.11223 2.09121 2.07974 2.07209 2.12163 2.08947 2.07114 2.12152 2.09048 2.12558 2.07843 2.07916 3.14523 3.14306 3.12783 3.22853 3.22786 3.12505 3.13544 3.12454 3.13561 3.13651 -1.16728 2.72786 -2.72481 1.17033 1.21001 -1.17804 -2.72672 1.16801 -1.16901 2.72572 1.17596 -1.21249 -1.16791 2.72957 -2.72924 1.16824 1.19633 -1.18937 1.33121 -0.23827 2.90840 -1.80440 -2.83656 1.87714 -1.25937 0.31101 -0.75562 -2.32511 0.82156 2.39195 1.17876 -2.70981 2.71442 -1.17416 -1.19124 1.20337 2.71101 -1.17805 1.17532 -2.71373 -1.19525 1.19888 1.17630 -2.71080 2.71118 -1.17592 -1.20478 1.19130 3.13282 -1.09778 1.01531 1.03923 3.09183 -1.07827 -1.04933 1.00326 3.11635 2.98405 0.89212 -1.19483 0.89433 2.91762 -1.26879 -0.58507 2.57843 -2.76052 0.40298 1.47495 -1.64474 -3.11630 0.03699 0.00386 -3.12604 3.10800 -0.03611 -0.01198 3.12710 0.00540 -3.13703 3.13525 -0.00718 0.01054 3.14149 -3.12855 0.00240 -0.00694 3.14037 3.13548 -0.00040 -0.00093 3.13495 -3.13207 0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000316 0.000047 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.461494e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.8282 1.5351 1.5352 1.5385 1.8125 1.557 1.5569 1.5534 1.498 1.0975 1.0985 1.0985 1.0975 1.098 1.098 1.6181 1.616 1.6183 1.612 1.6161 1.1064 1.1071 1.4042 1.4031 1.1063 1.1013 1.5162 1.3995 1.3975 1.3928 1.0923 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 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 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 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 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 89.4473 89.2426 126.2613 89.2325 125.9965 124.9913 87.8684 87.9133 127.0157 87.9117 126.4657 126.731 116.5055 116.4585 116.576 116.684 112.6697 116.5183 116.4701 116.632 116.6127 112.6652 116.4513 116.4454 116.6728 116.6925 112.6401 91.7199 93.4236 91.5194 93.261 89.8223 90.3202 87.4921 87.5524 89.5387 87.5092 89.8902 87.5335 109.0029 109.8999 108.3262 107.5252 111.3604 110.7105 114.2186 111.0106 105.929 113.2524 107.102 109.712 109.5859 120.1859 120.9826 118.8198 120.9783 119.2626 119.7557 121.0218 119.8178 119.1603 118.7218 121.5605 119.7177 118.6674 121.5539 119.7758 121.7867 119.0853 119.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 5 4 13 1 1 5 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.2087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0841 179.212 184.9809 184.9429 179.0525 179.6476 179.0224 179.6573 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 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 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 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 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 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 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 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 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 -66.8802 156.2947 -156.1199 67.055 69.3282 -67.4969 -156.2294 66.9222 -66.9795 156.1721 67.3774 -69.471 -66.9164 156.3927 -156.3737 66.9353 68.5455 -68.1455 76.2797 -13.6452 166.6458 -103.3776 -162.5162 107.559 -72.1501 17.8265 -43.2879 -133.2128 47.0782 137.0548 67.5382 -155.261 155.5248 -67.2744 -68.2528 68.948 155.3293 -67.4972 67.341 -155.4854 -68.483 68.6905 67.3973 -155.3172 155.339 -67.3755 -69.0291 68.2564 179.4969 -62.8982 58.1728 59.5434 177.1483 -61.7807 -60.1227 57.4821 178.5532 170.9724 51.1141 -68.4593 51.2409 167.1672 -72.6966 -33.5219 147.7332 -158.1662 23.089 84.5083 -94.2366 -178.5506 2.1193 0.2212 -179.1089 178.0753 -2.0687 -0.6863 179.1696 0.3096 -179.7385 179.6365 -0.4116 0.6041 179.9943 -179.2528 0.1374 -0.3974 179.9298 179.6498 -0.023 -0.0533 179.6194 -179.4546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 318.19391919999987 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0.000000 1.535067 1.556992 0.000000 2.250447 2.271023 1.097454 0.000000 2.250688 2.273079 1.098452 1.827634 0.000000 1.535241 1.556933 2.160540 2.485458 3.182327 0.000000 2.251593 2.272464 3.182411 3.583930 4.128973 1.098513 0.000000 2.250230 2.271440 2.485509 2.301818 3.583906 1.097504 1.827679 0.000000 1.538509 1.553356 2.158937 3.179966 2.484094 2.158865 2.484053 3.179968 0.000000 2.253322 2.269290 2.483630 3.581064 2.299048 3.180590 3.581971 4.126776 1.097973 0.000000 2.253300 2.269569 3.180727 4.126833 3.582061 2.483628 2.299014 3.581105 1.098033 1.827403 0.000000 1.812535 3.640634 2.988825 3.417295 3.404622 2.985498 3.400291 3.413441 2.974988 3.392623 3.389775 0.000000 2.465684 4.021274 3.296352 4.004864 3.192867 3.953150 4.393475 4.594196 2.960197 2.821802 3.462267 1.618105 0.000000 2.499279 4.079429 2.861630 2.890571 3.098538 3.641067 4.392717 3.708071 3.842673 4.075793 4.571260 1.615951 2.283275 0.000000 2.461657 4.013979 3.960045 4.582909 4.427559 3.245499 3.126070 3.938602 2.987241 3.523110 2.838123 1.618309 2.294876 3.231241 0.000000 3.424378 5.252188 4.511521 4.817531 4.789833 4.504972 4.779438 4.810130 4.477417 4.756834 4.751136 1.612048 2.233537 2.233271 2.234025 0.000000 2.496092 4.073238 3.601302 3.644069 4.351819 2.865038 3.138244 2.863831 3.864625 4.586626 4.124040 1.616146 3.231182 2.276220 2.284913 2.233023 0.000000 3.326211 1.498014 2.734343 3.197749 3.204004 2.727720 3.192107 3.192510 2.727686 3.196406 3.192092 5.138606 5.426469 5.491379 5.414623 6.750036 5.480759 0.000000 3.830093 2.132463 3.613339 4.131632 4.140197 3.013751 3.088607 3.583692 3.019189 3.596287 3.094486 5.591489 5.926792 6.195223 5.558281 7.175771 5.847751 1.106362 0.000000 3.849351 2.144448 3.059172 3.636143 3.144315 3.618848 4.125695 4.148413 3.016905 3.098879 3.573195 5.614562 5.597291 5.877398 5.940498 7.201582 6.203616 1.107082 1.785307 0.000000 3.995517 2.353424 3.138640 3.111382 3.725092 3.158123 3.755318 3.133245 3.856560 4.383189 4.395412 5.742162 6.253676 5.814099 6.239014 7.328384 5.799105 1.404194 2.080266 2.072901 0.000000 5.359962 3.641483 4.515530 4.463469 4.999543 4.430713 4.851065 4.372952 5.054078 5.519705 5.461720 7.123456 7.602280 7.213195 7.524747 8.714086 7.132803 2.357334 2.592537 2.712899 1.403133 0.000000 5.805228 4.014568 4.867029 4.957448 5.131589 5.083741 5.517259 5.184931 5.275373 5.543115 5.705760 7.601427 7.862768 7.685329 7.989912 9.207104 7.815161 2.587488 2.827708 2.476974 2.075054 1.106317 0.000000 5.943136 4.359746 4.965845 4.677682 5.451743 5.013162 5.532688 4.732092 5.857302 6.322863 6.354783 7.631078 8.192695 7.524450 8.190387 9.181431 7.522434 3.257405 3.633512 3.592671 2.007417 1.101265 1.775751 0.000000 5.931217 4.261467 5.429638 5.454044 6.056976 4.745241 4.833743 4.726204 5.534616 6.155800 5.657688 7.661811 8.270145 7.999842 7.788809 9.230715 7.506157 3.027236 2.676222 3.589038 2.438759 1.516238 2.157427 2.152034 0.000000 5.645606 4.240270 5.436158 5.403658 6.257074 4.247167 4.139655 4.115941 5.452175 6.270537 5.439309 7.232340 8.067546 7.689136 7.244885 8.722191 6.829151 3.395043 2.927577 4.257315 2.866936 2.528133 3.407520 3.000506 1.399497 0.000000 7.120368 5.394216 6.639015 6.751779 7.167078 5.984885 5.963925 6.066370 6.522542 7.050661 6.537143 8.873193 9.375230 9.285234 8.879890 10.450085 8.789929 4.042860 3.513585 4.360827 3.673080 2.536487 2.651488 3.079104 1.397548 2.407781 0.000000 6.626678 5.349113 6.633035 6.651508 7.485486 5.172514 4.802992 5.087367 6.372672 7.239289 6.150498 8.106670 9.001097 8.726587 7.897040 9.522663 7.593355 4.581047 3.892190 5.421952 4.234593 3.815783 4.569471 4.258349 2.430039 1.392806 2.790260 0.000000 4.885411 3.685532 4.723977 4.584850 5.643761 3.432067 3.421540 3.130601 4.951941 5.846964 5.027755 6.383467 7.343589 6.775018 6.505584 7.835286 5.864735 3.176159 2.944580 4.184269 2.557150 2.719732 3.740796 3.079783 2.155462 1.092254 3.396677 2.154757 0.000000 7.935938 6.315885 7.662315 7.798432 8.272287 6.689066 6.459024 6.778460 7.323369 7.937053 7.154736 9.615798 10.205041 10.176271 9.437180 11.144413 9.413526 5.089089 4.360279 5.510096 4.824457 3.822974 4.035150 4.313775 2.430449 2.791137 1.394628 2.427795 3.883358 0.000000 7.589805 5.790802 6.955597 7.100368 7.335410 6.604732 6.685513 6.734953 6.893055 7.270613 6.988929 9.385048 9.737258 9.718236 9.461447 10.986653 9.445130 4.332649 3.933200 4.380474 4.004078 2.744542 2.423977 3.225422 2.160448 3.401603 1.093182 3.883378 4.302781 2.150756 0.000000 7.698670 6.274586 7.637294 7.732324 8.389688 6.320612 5.937054 6.341923 7.237279 8.001720 6.963437 9.252129 10.015899 9.905334 8.973014 10.702770 8.859365 5.289008 4.496018 5.940138 5.024624 4.297112 4.794378 4.765249 2.781185 2.394296 2.394105 1.389982 3.386976 1.388719 3.383554 0.000000 6.761337 5.729882 6.960410 6.944633 7.896578 5.256066 4.749181 5.104163 6.652574 7.607596 6.345796 8.070482 9.101665 8.762936 7.768948 9.379929 7.382172 5.212376 4.534699 6.150367 4.904980 4.699970 5.534994 5.088938 3.426575 2.172994 3.881363 1.091289 2.506150 3.408515 4.974412 2.151017 0.000000 8.911555 7.263370 8.628438 8.804871 9.179091 7.709046 7.451748 7.844602 8.201000 8.750274 7.991939 10.602542 11.122158 11.190902 10.370608 12.134231 10.451603 5.986463 5.232169 6.285212 5.787802 4.709359 4.742234 5.170571 3.426419 3.882152 2.174489 3.409026 4.974362 1.091190 2.498430 2.150421 4.295634 0.000000 8.738502 7.421653 8.815554 8.930429 9.597248 7.337672 6.816703 7.370939 8.266864 9.060943 7.868658 10.200036 11.007839 10.955922 9.775368 11.582767 9.728424 6.521687 5.656962 7.181498 6.328192 5.635623 6.109281 6.076627 4.119726 3.614111 3.614747 2.352151 4.502006 2.351561 4.497703 1.338542 2.591170 2.591691 0.000000 0.7094265 0.1007084 0.0945336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.08D-01 9.10D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.53D-02 2.43D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 6.14D-04 7.48D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.42D-05 8.64D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.73D-07 6.08D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.12D-09 5.29D-06. 100 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.96D-12 3.12D-07. 51 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.51D-14 2.42D-08. 2 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 2.07D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 765 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 166.568 11.632 194.268 -20.661 7.421 170.505 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 0.028168262 0.026423717 -0.001400564 -0.010044956 -0.009296845 0.000236458 0.001374072 -0.001125622 -0.000830233 -0.004482122 0.003812671 -0.006518477 -0.000429273 -0.000271624 0.008908480 0.000062610 0.000457441 0.001770477 0.005320595 -0.006974867 -0.001862655 -0.005572772 0.004973487 -0.004567084 -0.000743220 0.000469270 -0.000587042 -0.002411005 0.001472771 0.008160832 0.004261613 -0.006217468 -0.004307662 0.011543964 0.009706553 0.000193891 -0.004652850 -0.000554170 -0.033793811 0.019964002 -0.028275791 -0.002562856 -0.025210991 0.023046117 0.002138592 -0.018138931 -0.015743260 -0.000108042 -0.001266186 -0.003987301 0.034622013 -0.001006983 0.008036599 -0.005380583 0.001889533 -0.003402293 0.000438077 -0.000342722 -0.001396372 0.003433677 -0.000536381 -0.005507391 0.002919825 0.008236095 0.005796791 -0.002646800 -0.002948461 -0.000412162 0.003553004 -0.004969241 0.001439591 -0.000713689 -0.000491867 0.007314520 0.004807610 -0.001486969 -0.001055321 0.000823255 0.001673206 0.001823271 -0.002070400 -0.001147812 -0.002545492 0.000078948 0.004898835 0.007448767 -0.003067291 0.001669341 -0.001936304 -0.003250494 -0.005566676 0.000216351 0.008016954 0.002654973 -0.016662786 -0.008051778 0.005743035 -0.000825361 -0.007386349 -0.003871823 -0.008005018 0.002796756 -0.002138893 0.011757534 0.006206959 0.034622013 0.009278776 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=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.23D-01 7.76D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.48D-02 2.81D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.58D-04 6.69D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.44D-05 9.77D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.00D-07 7.06D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.06D-09 4.82D-06. 102 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.29D-12 4.39D-07. 44 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.60D-14 1.94D-08. 1 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 2.67D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 759 with 108 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=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.23D-01 7.78D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.48D-02 2.84D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.59D-04 6.73D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.44D-05 9.80D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.01D-07 7.18D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.06D-09 4.91D-06. 102 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.29D-12 4.44D-07. 44 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.60D-14 1.97D-08. 2 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 2.68D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 760 with 108 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=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.23D-01 7.71D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.49D-02 2.84D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.72D-04 6.82D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.49D-05 9.97D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.07D-07 7.15D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.09D-09 4.88D-06. 101 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.45D-12 4.50D-07. 43 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.69D-14 1.99D-08. 1 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 2.95D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 757 with 108 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=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.23D-01 7.80D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.49D-02 2.86D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.69D-04 6.81D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.48D-05 9.91D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.05D-07 7.24D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.08D-09 4.95D-06. 102 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.41D-12 4.50D-07. 43 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.66D-14 2.00D-08. 1 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 2.84D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 758 with 108 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 6 -1574.74539172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT41546.600S 2026-02-26T00:09:51.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.202759 -0.328642 0.199391 0.199794 0.206520 1.478614 -0.359879 -0.361191 -0.360071 -0.314043 -0.361447 0.410987 -0.432711 0.402410 -0.162459 0.012320 0.006731 -0.042015 -0.045183 0.292431 -0.238798 -0.00000 -24.84748 -24.83076 -19.27157 -10.38890 -10.36604 -10.35428 -10.35282 -10.33974 -10.32418 -10.32234 -10.32218 -10.31594 -10.31429 -10.31370 -10.31302 -10.31294 -8.38503 -6.34124 -6.34124 -6.33542 -1.43487 -1.32871 -1.32859 -1.31824 -1.30198 -1.28192 -1.14582 -1.05612 -0.96691 -0.91268 -0.87521 -0.85487 -0.83223 -0.78749 -0.78642 -0.77036 -0.74692 -0.72161 -0.71946 -0.71942 -0.68901 -0.64791 -0.64394 -0.64152 -0.61674 -0.60597 -0.60368 -0.60194 -0.59409 -0.58101 -0.58004 -0.56942 -0.56723 -0.56152 -0.55673 -0.54386 -0.53648 -0.53371 -0.53345 -0.53070 -0.52511 -0.51917 -0.50879 -0.50779 -0.50421 -0.49596 -0.49285 -0.47105 -0.45634 -0.45255 -0.43895 -0.43664 -0.43466 -0.42521 -0.41666 -0.41437 -0.39689 -0.35548 -0.34709 -0.32429 0.03566 0.04555 0.05666 0.13573 0.14681 0.14939 0.15447 0.15882 0.17750 0.17973 0.18709 0.19153 0.19944 0.20048 0.20620 0.21192 0.21792 0.22586 0.22823 0.23358 0.23639 0.24260 0.24315 0.25603 0.26677 0.28326 0.29304 0.30135 0.31052 0.31343 0.33136 0.35328 0.37671 0.38599 0.39175 0.41813 0.43281 0.47974 0.48429 0.49568 0.50577 0.50840 0.50950 0.51324 0.51976 0.53248 0.54338 0.54905 0.55246 0.55889 0.57896 0.58391 0.60136 0.60507 0.61407 0.62376 0.63988 0.64215 0.64605 0.65958 0.66749 0.67922 0.68428 0.69098 0.69510 0.69882 0.70004 0.71163 0.71649 0.72391 0.73012 0.73098 0.74059 0.74559 0.75253 0.76509 0.76774 0.77166 0.77727 0.78037 0.78619 0.79032 0.79227 0.80221 0.81039 0.81371 0.83103 0.84311 0.84648 0.85547 0.87328 0.88848 0.90514 0.91084 0.92802 0.95622 0.95990 0.97605 0.99420 1.01173 1.02089 1.04752 1.06370 1.07475 1.14180 1.14443 1.15128 1.16216 1.16333 1.19645 1.21379 1.22044 1.22970 1.23204 1.24453 1.24820 1.25202 1.26885 1.27838 1.29167 1.30973 1.31472 1.31717 1.32943 1.33687 1.34858 1.35899 1.37735 1.38199 1.38727 1.39421 1.42445 1.49128 1.50209 1.51400 1.53509 1.54237 1.55581 1.56633 1.57166 1.58339 1.59035 1.59596 1.59805 1.60039 1.60741 1.62483 1.63093 1.66917 1.67862 1.68397 1.71915 1.72550 1.72847 1.74351 1.75093 1.76375 1.76999 1.78619 1.79834 1.80026 1.80595 1.81489 1.82242 1.82484 1.83106 1.85399 1.86711 1.87960 1.90592 1.91283 1.92278 1.94210 1.94609 1.95320 1.97300 1.98025 1.99031 1.99768 1.99919 2.01932 2.02427 2.03888 2.05166 2.05669 2.07649 2.08985 2.10706 2.11276 2.12225 2.12808 2.13518 2.14430 2.16613 2.18913 2.19799 2.20750 2.22215 2.25066 2.26760 2.26921 2.29988 2.33623 2.34241 2.35009 2.37314 2.37467 2.38327 2.39894 2.41380 2.42011 2.42567 2.43457 2.43914 2.45709 2.49941 2.51159 2.55092 2.55898 2.56668 2.61059 2.66528 2.68576 2.68704 2.70431 2.71031 2.72025 2.75551 2.78579 2.82095 2.83356 2.86168 2.87820 2.91815 2.92469 2.94125 2.95315 2.95498 2.96047 2.97879 3.00014 3.02892 3.04294 3.06001 3.06382 3.08489 3.08565 3.09376 3.10352 3.11154 3.11304 3.11639 3.12307 3.12393 3.12853 3.13246 3.14382 3.14960 3.15503 3.16142 3.16202 3.19194 3.21633 3.22822 3.25967 3.26583 3.26698 3.27009 3.30514 3.30636 3.32513 3.38845 3.40505 3.44467 3.54090 3.59553 3.61309 3.63386 3.63759 3.65859 3.77315 3.86267 3.97871 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 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.258261 -0.317698 0.068286 0.060643 0.060291 0.063216 0.060422 0.063465 0.069714 0.062459 0.062652 1.475993 -0.331221 -0.333556 -0.330976 -0.312355 -0.333190 0.324448 0.030526 0.025465 -0.422851 0.304041 0.028543 0.062095 -0.163758 -0.024845 -0.032032 -0.093229 0.035303 -0.096559 0.036283 0.285708 0.046082 0.046484 -0.221589 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.258261 -0.317698 0.189220 0.187103 0.194824 1.475993 -0.331221 -0.333556 -0.330976 -0.312355 -0.333190 0.380440 -0.422851 0.394679 -0.163758 0.010458 0.004251 -0.047147 -0.050075 0.285708 -0.221589 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 159.443 7.642 187.307 -21.395 8.709 168.395 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3758 -2.9031 2.2352 5.7072 -134.8626 -141.8184 -125.4016 -7.7848 -6.4366 -9.9527 -0.8350 -7.7909 8.6260 -7.7848 -6.4366 -9.9527 -173.6920 271.5631 80.7701 -70.4557 15.0900 33.9017 -21.0144 99.2256 76.9849 20.2639 -4786.4731 -6838.5950 -1446.6232 -2165.2314 -639.2748 -2153.1405 -1387.7634 -609.1896 -1074.3208 -1816.7177 -1067.6058 -1481.3934 -419.0621 -320.4618 -791.1426 0 -1574.7453917 1.7E-9 1.715E-7 -0.6208392,-5.7923466,6.4131858,-5.7877847,-4.7854698,-7.3995657 C01 [X(C13H14F6O1S1)] -1.7215835 -1.1421677 0.8793851 0.|0.|0.|0.|0.|0. -0.000000163 0.000000134 0.000000059 -0.000000068 -0.000000010 0.000000051 -0.000000121 -0.000000090 0.000000191 -0.000000198 -0.000000057 0.000000297 -0.000000092 -0.000000165 0.000000213 -0.000000107 0.000000142 0.000000036 -0.000000059 0.000000208 -0.000000087 -0.000000197 0.000000167 0.000000102 0.000000043 -0.000000012 -0.000000013 0.000000065 -0.000000104 0.000000014 0.000000096 0.000000049 -0.000000142 -0.000000251 0.000000171 0.000000052 -0.000000149 0.000000103 0.000000108 -0.000000301 0.000000110 0.000000241 -0.000000150 0.000000310 -0.000000071 -0.000000293 0.000000351 0.000000114 -0.000000275 0.000000358 0.000000105 0.000000052 -0.000000136 0.000000022 0.000000129 -0.000000096 -0.000000076 0.000000130 -0.000000265 0.000000041 0.000000001 -0.000000157 0.000000144 0.000000071 -0.000000220 0.000000106 0.000000128 -0.000000340 0.000000101 -0.000000021 -0.000000243 0.000000198 0.000000095 -0.000000143 -0.000000013 0.000000021 0.000000028 -0.000000054 0.000000226 -0.000000167 -0.000000088 0.000000082 0.000000125 -0.000000203 -0.000000049 0.000000104 -0.000000015 0.000000266 -0.000000099 -0.000000218 0.000000281 -0.000000328 -0.000000069 0.000000204 0.000000050 -0.000000273 0.000000022 0.000000258 -0.000000222 0.000000349 -0.000000176 -0.000000276 0.000000232 0.000000142 -0.000000375 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6272,1.0799,.5994;.2284,-.0788,.8071;.1994,1.4644,1.0115;-.381,2.0453,.2834;.0671,1.8232,2.0413;1.0503,.1671,-.4921;1.6922,-.6569,-.8321;.5264,.6639,-1.3187;1.5724,-.0996,1.5857;1.528,.1566,2.6524;2.2482,-.9404,1.3806;3.0299,2.2119,.4097;3.2206,2.3219,2.0128;2.0948,3.5295,.4357;4.0751,.9774,.3609;4.2965,3.1982,.2626;2.9423,2.1975,-1.204;-.916,-1.0317,.9697;-.5665,-2.0565,.7424;-1.2663,-1.0243,2.0198;-1.9456,-.6378,.0999;-3.0008,-1.5575,.0031;-3.3736,-1.8404,1.0056;-3.8186,-1.0265,-.5086;-2.6376,-2.8051,-.7782;-1.7441,-2.7274,-1.8526;-3.2032,-4.043,-.4606;-1.422,-3.8574,-2.6004;-1.2866,-1.7664,-2.098;-2.9002,-5.1836,-1.2037;-3.8926,-4.1251,.3838;-2.0111,-5.0708,-2.2645;-.7234,-3.8085,-3.4373;-3.3366,-6.1544,-.9634;-1.7078,-6.1612,-2.9792; Gaussian 16 GINC-EXP-1-44 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 0 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6272,1.0799,.5994;.2284,-.0788,.8071;.1994,1.4644,1.0115;-.381,2.0453,.2834;.0671,1.8232,2.0413;1.0503,.1671,-.4921;1.6922,-.6569,-.8321;.5264,.6639,-1.3187;1.5724,-.0996,1.5857;1.528,.1566,2.6524;2.2482,-.9404,1.3806;3.0299,2.2119,.4097;3.2206,2.3219,2.0128;2.0948,3.5295,.4357;4.0751,.9774,.3609;4.2965,3.1982,.2626;2.9423,2.1975,-1.204;-.916,-1.0317,.9697;-.5665,-2.0565,.7424;-1.2663,-1.0243,2.0198;-1.9456,-.6378,.0999;-3.0008,-1.5575,.0031;-3.3736,-1.8404,1.0056;-3.8186,-1.0265,-.5086;-2.6376,-2.8051,-.7782;-1.7441,-2.7274,-1.8526;-3.2032,-4.043,-.4606;-1.422,-3.8574,-2.6004;-1.2866,-1.7664,-2.098;-2.9002,-5.1836,-1.2038;-3.8926,-4.1251,.3838;-2.0111,-5.0708,-2.2645;-.7234,-3.8085,-3.4373;-3.3366,-6.1544,-.9634;-1.7078,-6.1612,-2.9792; 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.8282 1.5351 1.5352 1.5385 1.8125 1.557 1.5569 1.5534 1.498 1.0975 1.0985 1.0985 1.0975 1.098 1.098 1.6181 1.616 1.6183 1.612 1.6161 1.1064 1.1071 1.4042 1.4031 1.1063 1.1013 1.5162 1.3995 1.3975 1.3928 1.0923 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 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 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 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 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 89.4473 89.2426 126.2613 89.2325 125.9965 124.9913 87.8684 87.9133 127.0157 87.9117 126.4657 126.731 116.5055 116.4585 116.576 116.684 112.6697 116.5183 116.4701 116.632 116.6127 112.6652 116.4513 116.4454 116.6728 116.6925 112.6401 91.7199 93.4236 91.5194 93.261 89.8223 90.3202 87.4921 87.5524 89.5387 87.5092 89.8902 87.5335 109.0029 109.8999 108.3262 107.5252 111.3604 110.7105 114.2186 111.0106 105.929 113.2524 107.102 109.712 109.5859 120.1859 120.9826 118.8198 120.9783 119.2626 119.7557 121.0218 119.8178 119.1603 118.7218 121.5605 119.7177 118.6674 121.5539 119.7758 121.7867 119.0853 119.1273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 5 4 13 1 1 5 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.2087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0841 179.212 184.9809 184.9429 179.0525 179.6476 179.0224 179.6573 179.709 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 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 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 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 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 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 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 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 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 -66.8802 156.2947 -156.1199 67.055 69.3282 -67.4969 -156.2294 66.9222 -66.9795 156.1721 67.3774 -69.471 -66.9164 156.3927 -156.3737 66.9353 68.5455 -68.1455 76.2797 -13.6452 166.6458 -103.3776 -162.5162 107.559 -72.1501 17.8265 -43.2879 -133.2128 47.0782 137.0548 67.5382 -155.261 155.5248 -67.2744 -68.2528 68.948 155.3293 -67.4972 67.341 -155.4854 -68.483 68.6905 67.3973 -155.3172 155.339 -67.3755 -69.0291 68.2564 179.4969 -62.8982 58.1728 59.5434 177.1483 -61.7807 -60.1227 57.4821 178.5532 170.9724 51.1141 -68.4593 51.2409 167.1672 -72.6966 -33.5219 147.7332 -158.1662 23.089 84.5083 -94.2366 -178.5506 2.1193 0.2212 -179.1089 178.0753 -2.0687 -0.6863 179.1696 0.3096 -179.7385 179.6365 -0.4116 0.6041 179.9943 -179.2528 0.1374 -0.3974 179.9298 179.6498 -0.023 -0.0533 179.6194 -179.4546 0.2181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00120 0.00251 0.00475 0.01341 0.01637 0.01669 0.01739 0.01849 0.01864 0.02057 0.02096 0.02136 0.02365 0.02606 0.02660 0.02725 0.02754 0.02794 0.03046 0.03253 0.03262 0.03276 0.03500 0.03561 0.04561 0.04603 0.04711 0.04839 0.04842 0.04892 0.05977 0.06305 0.07410 0.10262 0.10300 0.10331 0.10426 0.10793 0.10878 0.11597 0.11668 0.12321 0.12968 0.13596 0.13940 0.13982 0.14293 0.15357 0.15459 0.16963 0.17072 0.17609 0.17912 0.18893 0.19149 0.19507 0.19823 0.20157 0.22217 0.22479 0.23600 0.24132 0.24392 0.24578 0.25517 0.27817 0.29009 0.30643 0.31786 0.32018 0.32148 0.32206 0.32350 0.32660 0.32909 0.33133 0.33961 0.34769 0.34962 0.34988 0.35093 0.35179 0.35392 0.36245 0.36702 0.36805 0.36850 0.39185 0.40193 0.40420 0.40556 0.40734 0.43176 0.44224 0.46511 0.49589 0.49795 0.53696 Angle between quadratic step and forces= 75.27 degrees. 1 2 0.00007238 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 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 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 3.45482 2.90086 2.90118 2.90736 3.42519 2.94229 2.94218 2.93542 2.83084 2.07389 2.07577 2.07589 2.07398 2.07487 2.07498 3.05777 3.05370 3.05816 3.04633 3.05407 2.09072 2.09208 2.65354 2.65154 2.09064 2.08109 2.86528 2.64467 2.64098 2.63202 2.06406 2.63547 2.06581 2.62669 2.06224 2.62430 2.06205 2.52948 1.56115 1.55758 2.20368 1.55740 2.19905 2.18151 1.53359 1.53438 2.21684 1.53435 2.20724 2.21187 2.03340 2.03258 2.03464 2.03652 1.96646 2.03363 2.03279 2.03561 2.03528 1.96638 2.03246 2.03236 2.03632 2.03667 1.96594 1.60081 1.63055 1.59731 1.62771 1.56770 1.57639 1.52703 1.52808 1.56275 1.52732 1.56888 1.52775 1.90246 1.91812 1.89065 1.87667 1.94361 1.93226 1.99349 1.93750 1.84881 1.97663 1.86928 1.91484 1.91264 2.09764 2.11154 2.07380 2.11147 2.08153 2.09013 2.11223 2.09121 2.07974 2.07209 2.12163 2.08947 2.07114 2.12152 2.09048 2.12558 2.07843 2.07916 3.14524 3.14306 3.12784 3.22853 3.22786 3.12506 3.13544 3.12453 3.13561 3.13651 -1.16728 2.72786 -2.72481 1.17033 1.21001 -1.17804 -2.72672 1.16801 -1.16901 2.72572 1.17596 -1.21250 -1.16791 2.72957 -2.72924 1.16824 1.19634 -1.18936 1.33133 -0.23815 2.90852 -1.80428 -2.83644 1.87726 -1.25926 0.31113 -0.75552 -2.32500 0.82167 2.39206 1.17876 -2.70982 2.71442 -1.17416 -1.19124 1.20337 2.71101 -1.17805 1.17532 -2.71373 -1.19525 1.19888 1.17630 -2.71080 2.71118 -1.17592 -1.20478 1.19130 3.13281 -1.09778 1.01531 1.03923 3.09182 -1.07828 -1.04934 1.00325 3.11634 2.98403 0.89211 -1.19484 0.89432 2.91762 -1.26879 -0.58507 2.57843 -2.76052 0.40298 1.47495 -1.64474 -3.11630 0.03699 0.00386 -3.12604 3.10800 -0.03611 -0.01198 3.12710 0.00540 -3.13703 3.13525 -0.00718 0.01054 3.14149 -3.12855 0.00240 -0.00694 3.14037 3.13548 -0.00040 -0.00093 3.13495 -3.13207 0.00381 -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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-0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00018 -0.00018 -0.00017 -0.00018 -0.00017 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00016 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 3.45482 2.90086 2.90118 2.90736 3.42519 2.94229 2.94218 2.93542 2.83084 2.07389 2.07577 2.07589 2.07398 2.07487 2.07498 3.05778 3.05371 3.05816 3.04633 3.05407 2.09072 2.09208 2.65354 2.65154 2.09064 2.08109 2.86528 2.64467 2.64098 2.63202 2.06406 2.63547 2.06581 2.62669 2.06224 2.62430 2.06205 2.52948 1.56115 1.55758 2.20367 1.55740 2.19906 2.18151 1.53359 1.53438 2.21684 1.53435 2.20724 2.21187 2.03340 2.03258 2.03464 2.03652 1.96646 2.03363 2.03279 2.03561 2.03528 1.96638 2.03246 2.03236 2.03632 2.03667 1.96594 1.60080 1.63054 1.59732 1.62772 1.56770 1.57639 1.52703 1.52808 1.56275 1.52732 1.56888 1.52775 1.90246 1.91811 1.89065 1.87667 1.94361 1.93226 1.99349 1.93750 1.84881 1.97663 1.86928 1.91484 1.91264 2.09764 2.11154 2.07380 2.11147 2.08153 2.09013 2.11223 2.09121 2.07974 2.07209 2.12163 2.08947 2.07114 2.12152 2.09048 2.12558 2.07843 2.07916 3.14522 3.14306 3.12783 3.22852 3.22786 3.12505 3.13544 3.12454 3.13561 3.13651 -1.16728 2.72786 -2.72481 1.17033 1.21002 -1.17803 -2.72672 1.16801 -1.16901 2.72572 1.17596 -1.21249 -1.16791 2.72957 -2.72924 1.16824 1.19633 -1.18938 1.33116 -0.23833 2.90834 -1.80446 -2.83662 1.87708 -1.25943 0.31096 -0.75568 -2.32516 0.82151 2.39190 1.17876 -2.70981 2.71442 -1.17416 -1.19124 1.20337 2.71101 -1.17805 1.17532 -2.71373 -1.19525 1.19888 1.17630 -2.71080 2.71118 -1.17593 -1.20478 1.19130 3.13282 -1.09777 1.01531 1.03924 3.09183 -1.07827 -1.04933 1.00326 3.11635 2.98406 0.89214 -1.19481 0.89433 2.91762 -1.26879 -0.58508 2.57842 -2.76053 0.40297 1.47494 -1.64475 -3.11630 0.03699 0.00386 -3.12604 3.10800 -0.03611 -0.01198 3.12710 0.00540 -3.13703 3.13525 -0.00718 0.01054 3.14149 -3.12855 0.00240 -0.00694 3.14037 3.13548 -0.00040 -0.00093 3.13495 -3.13207 0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000475 0.000072 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.615312e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.8282 1.5351 1.5352 1.5385 1.8125 1.557 1.5569 1.5534 1.498 1.0975 1.0985 1.0985 1.0975 1.098 1.098 1.6181 1.616 1.6183 1.612 1.6161 1.1064 1.1071 1.4042 1.4031 1.1063 1.1013 1.5162 1.3995 1.3975 1.3928 1.0923 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 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 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 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 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 89.4473 89.2426 126.2613 89.2325 125.9965 124.9913 87.8684 87.9133 127.0157 87.9117 126.4657 126.731 116.5055 116.4585 116.576 116.684 112.6697 116.5183 116.4701 116.632 116.6127 112.6652 116.4513 116.4454 116.6728 116.6925 112.6401 91.7199 93.4236 91.5194 93.261 89.8223 90.3202 87.4921 87.5524 89.5387 87.5092 89.8902 87.5335 109.0029 109.8999 108.3262 107.5252 111.3604 110.7105 114.2186 111.0106 105.929 113.2524 107.102 109.712 109.5859 120.1859 120.9826 118.8198 120.9783 119.2626 119.7557 121.0218 119.8178 119.1603 118.7218 121.5605 119.7177 118.6674 121.5539 119.7758 121.7867 119.0853 119.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 5 4 13 1 1 5 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.2087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0841 179.212 184.9809 184.9429 179.0525 179.6476 179.0224 179.6573 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 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 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 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 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 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 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 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 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 -66.8802 156.2947 -156.1199 67.055 69.3282 -67.4969 -156.2294 66.9222 -66.9795 156.1721 67.3774 -69.471 -66.9164 156.3927 -156.3737 66.9353 68.5455 -68.1455 76.2797 -13.6452 166.6458 -103.3776 -162.5162 107.559 -72.1501 17.8265 -43.2879 -133.2128 47.0782 137.0548 67.5382 -155.261 155.5248 -67.2744 -68.2528 68.948 155.3293 -67.4972 67.341 -155.4854 -68.483 68.6905 67.3973 -155.3172 155.339 -67.3755 -69.0291 68.2564 179.4969 -62.8982 58.1728 59.5434 177.1483 -61.7807 -60.1227 57.4821 178.5532 170.9724 51.1141 -68.4593 51.2409 167.1672 -72.6966 -33.5219 147.7332 -158.1662 23.089 84.5083 -94.2366 -178.5506 2.1193 0.2212 -179.1089 178.0753 -2.0687 -0.6863 179.1696 0.3096 -179.7385 179.6365 -0.4116 0.6041 179.9943 -179.2528 0.1374 -0.3974 179.9298 179.6498 -0.023 -0.0533 179.6194 -179.4546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 35 35 35 1.00e+00 60 F 0.000000 1.828210 0.000000 1.535067 1.556992 0.000000 2.250447 2.271023 1.097454 0.000000 2.250688 2.273079 1.098452 1.827634 0.000000 1.535241 1.556933 2.160540 2.485458 3.182327 0.000000 2.251593 2.272464 3.182411 3.583930 4.128973 1.098513 0.000000 2.250230 2.271440 2.485509 2.301818 3.583906 1.097504 1.827679 0.000000 1.538509 1.553356 2.158937 3.179966 2.484094 2.158865 2.484053 3.179968 0.000000 2.253322 2.269290 2.483630 3.581064 2.299048 3.180590 3.581971 4.126776 1.097973 0.000000 2.253300 2.269569 3.180727 4.126833 3.582061 2.483628 2.299014 3.581105 1.098033 1.827403 0.000000 1.812535 3.640634 2.988825 3.417295 3.404622 2.985498 3.400291 3.413441 2.974988 3.392623 3.389775 0.000000 2.465684 4.021274 3.296352 4.004864 3.192867 3.953150 4.393475 4.594196 2.960197 2.821802 3.462267 1.618105 0.000000 2.499279 4.079429 2.861630 2.890571 3.098538 3.641067 4.392717 3.708071 3.842673 4.075793 4.571260 1.615951 2.283275 0.000000 2.461657 4.013979 3.960045 4.582909 4.427559 3.245499 3.126070 3.938602 2.987241 3.523110 2.838123 1.618309 2.294876 3.231241 0.000000 3.424378 5.252188 4.511521 4.817531 4.789833 4.504972 4.779438 4.810130 4.477417 4.756834 4.751136 1.612048 2.233537 2.233271 2.234025 0.000000 2.496092 4.073238 3.601302 3.644069 4.351819 2.865038 3.138244 2.863831 3.864625 4.586626 4.124040 1.616146 3.231182 2.276220 2.284913 2.233023 0.000000 3.326211 1.498014 2.734343 3.197749 3.204004 2.727720 3.192107 3.192510 2.727686 3.196406 3.192092 5.138606 5.426469 5.491379 5.414623 6.750036 5.480759 0.000000 3.830093 2.132463 3.613339 4.131632 4.140197 3.013751 3.088607 3.583692 3.019189 3.596287 3.094486 5.591489 5.926792 6.195223 5.558281 7.175771 5.847751 1.106362 0.000000 3.849351 2.144448 3.059172 3.636143 3.144315 3.618848 4.125695 4.148413 3.016905 3.098879 3.573195 5.614562 5.597291 5.877398 5.940498 7.201582 6.203616 1.107082 1.785307 0.000000 3.995517 2.353424 3.138640 3.111382 3.725092 3.158123 3.755318 3.133245 3.856560 4.383189 4.395412 5.742162 6.253676 5.814099 6.239014 7.328384 5.799105 1.404194 2.080266 2.072901 0.000000 5.359962 3.641483 4.515530 4.463469 4.999543 4.430713 4.851065 4.372952 5.054078 5.519705 5.461720 7.123456 7.602280 7.213195 7.524747 8.714086 7.132803 2.357334 2.592537 2.712899 1.403133 0.000000 5.805228 4.014568 4.867029 4.957448 5.131589 5.083741 5.517259 5.184931 5.275373 5.543115 5.705760 7.601427 7.862768 7.685329 7.989912 9.207104 7.815161 2.587488 2.827708 2.476974 2.075054 1.106317 0.000000 5.943136 4.359746 4.965845 4.677682 5.451743 5.013162 5.532688 4.732092 5.857302 6.322863 6.354783 7.631078 8.192695 7.524450 8.190387 9.181431 7.522434 3.257405 3.633512 3.592671 2.007417 1.101265 1.775751 0.000000 5.931217 4.261467 5.429638 5.454044 6.056976 4.745241 4.833743 4.726204 5.534616 6.155800 5.657688 7.661811 8.270145 7.999842 7.788809 9.230715 7.506157 3.027236 2.676222 3.589038 2.438759 1.516238 2.157427 2.152034 0.000000 5.645606 4.240270 5.436158 5.403658 6.257074 4.247167 4.139655 4.115941 5.452175 6.270537 5.439309 7.232340 8.067546 7.689136 7.244885 8.722191 6.829151 3.395043 2.927577 4.257315 2.866936 2.528133 3.407520 3.000506 1.399497 0.000000 7.120368 5.394216 6.639015 6.751779 7.167078 5.984885 5.963925 6.066370 6.522542 7.050661 6.537143 8.873193 9.375230 9.285234 8.879890 10.450085 8.789929 4.042860 3.513585 4.360827 3.673080 2.536487 2.651488 3.079104 1.397548 2.407781 0.000000 6.626678 5.349113 6.633035 6.651508 7.485486 5.172514 4.802992 5.087367 6.372672 7.239289 6.150498 8.106670 9.001097 8.726587 7.897040 9.522663 7.593355 4.581047 3.892190 5.421952 4.234593 3.815783 4.569471 4.258349 2.430039 1.392806 2.790260 0.000000 4.885411 3.685532 4.723977 4.584850 5.643761 3.432067 3.421540 3.130601 4.951941 5.846964 5.027755 6.383467 7.343589 6.775018 6.505584 7.835286 5.864735 3.176159 2.944580 4.184269 2.557150 2.719732 3.740796 3.079783 2.155462 1.092254 3.396677 2.154757 0.000000 7.935938 6.315885 7.662315 7.798432 8.272287 6.689066 6.459024 6.778460 7.323369 7.937053 7.154736 9.615798 10.205041 10.176271 9.437180 11.144413 9.413526 5.089089 4.360279 5.510096 4.824457 3.822974 4.035150 4.313775 2.430449 2.791137 1.394628 2.427795 3.883358 0.000000 7.589805 5.790802 6.955597 7.100368 7.335410 6.604732 6.685513 6.734953 6.893055 7.270613 6.988929 9.385048 9.737258 9.718236 9.461447 10.986653 9.445130 4.332649 3.933200 4.380474 4.004078 2.744542 2.423977 3.225422 2.160448 3.401603 1.093182 3.883378 4.302781 2.150756 0.000000 7.698670 6.274586 7.637294 7.732324 8.389688 6.320612 5.937054 6.341923 7.237279 8.001720 6.963437 9.252129 10.015899 9.905334 8.973014 10.702770 8.859365 5.289008 4.496018 5.940138 5.024624 4.297112 4.794378 4.765249 2.781185 2.394296 2.394105 1.389982 3.386976 1.388719 3.383554 0.000000 6.761337 5.729882 6.960410 6.944633 7.896578 5.256066 4.749181 5.104163 6.652574 7.607596 6.345796 8.070482 9.101665 8.762936 7.768948 9.379929 7.382172 5.212376 4.534699 6.150367 4.904980 4.699970 5.534994 5.088938 3.426575 2.172994 3.881363 1.091289 2.506150 3.408515 4.974412 2.151017 0.000000 8.911555 7.263370 8.628438 8.804871 9.179091 7.709046 7.451748 7.844602 8.201000 8.750274 7.991939 10.602542 11.122158 11.190902 10.370608 12.134231 10.451603 5.986463 5.232169 6.285212 5.787802 4.709359 4.742234 5.170571 3.426419 3.882152 2.174489 3.409026 4.974362 1.091190 2.498430 2.150421 4.295634 0.000000 8.738502 7.421653 8.815554 8.930429 9.597248 7.337672 6.816703 7.370939 8.266864 9.060943 7.868658 10.200036 11.007839 10.955922 9.775368 11.582767 9.728424 6.521687 5.656962 7.181498 6.328192 5.635623 6.109281 6.076627 4.119726 3.614111 3.614747 2.352151 4.502006 2.351561 4.497703 1.338542 2.591170 2.591691 0.000000 0.7094265 0.1007084 0.0945336 1 -1574.74539172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 7.46D+01 3.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 6.83D+00 2.57D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.44D-01 6.09D-02. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.76D-03 6.47D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.36D-05 5.60D-04. 105 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.46D-07 4.35D-05. 103 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 7.77D-10 4.64D-06. 36 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 3.64D-12 2.18D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 1.55D-14 1.27D-08. 1 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 7.36D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 773 with 108 vectors. Isotropic polarizability for W= 0.000000 195.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5838.700S 2026-02-26T00:16:02.000 -24.84748 -24.83076 -19.27157 -10.38890 -10.36604 -10.35428 -10.35282 -10.33974 -10.32418 -10.32234 -10.32218 -10.31594 -10.31429 -10.31370 -10.31302 -10.31294 -8.38503 -6.34124 -6.34124 -6.33542 -1.43487 -1.32871 -1.32859 -1.31824 -1.30198 -1.28192 -1.14582 -1.05612 -0.96691 -0.91268 -0.87521 -0.85487 -0.83223 -0.78749 -0.78642 -0.77036 -0.74692 -0.72161 -0.71946 -0.71942 -0.68901 -0.64791 -0.64394 -0.64152 -0.61674 -0.60597 -0.60368 -0.60194 -0.59409 -0.58101 -0.58004 -0.56942 -0.56723 -0.56152 -0.55673 -0.54386 -0.53648 -0.53371 -0.53345 -0.53070 -0.52511 -0.51917 -0.50879 -0.50779 -0.50421 -0.49596 -0.49285 -0.47105 -0.45634 -0.45255 -0.43895 -0.43664 -0.43466 -0.42521 -0.41666 -0.41437 -0.39689 -0.35548 -0.34709 -0.32429 0.03566 0.04555 0.05666 0.13573 0.14681 0.14939 0.15447 0.15882 0.17750 0.17973 0.18709 0.19153 0.19944 0.20048 0.20620 0.21192 0.21792 0.22586 0.22823 0.23358 0.23639 0.24260 0.24315 0.25603 0.26677 0.28326 0.29304 0.30135 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3.63759 3.65859 3.77315 3.86267 3.97871 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 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.258261 -0.317698 0.068286 0.060643 0.060291 0.063216 0.060422 0.063465 0.069714 0.062459 0.062652 1.475993 -0.331221 -0.333556 -0.330976 -0.312355 -0.333190 0.324448 0.030526 0.025465 -0.422851 0.304041 0.028543 0.062095 -0.163759 -0.024845 -0.032032 -0.093229 0.035303 -0.096559 0.036283 0.285708 0.046082 0.046484 -0.221589 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.258261 -0.317698 0.189220 0.187103 0.194824 1.475993 -0.331221 -0.333556 -0.330976 -0.312355 -0.333190 0.380440 -0.422851 0.394679 -0.163759 0.010458 0.004251 -0.047147 -0.050075 0.285708 -0.221589 0.00000 184.367 19.151 216.042 -24.911 14.439 187.183 159.443 7.642 187.307 -21.395 8.709 168.395 -2.9983 0.0019 0.0022 0.0025 3.8422 5.7162 8.5317 13.5684 24.7698 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 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 5.6616 13.2457 24.5204 39.3497 64.9106 76.3555 128.7908 154.7370 169.1896 222.6385 249.1451 266.5699 299.4826 334.2954 337.2153 344.5491 361.9510 385.5967 420.6528 432.7748 435.5252 436.6904 457.5645 459.9308 517.8576 547.8253 549.9993 565.9971 571.4361 585.1662 603.9290 621.2627 648.7781 660.7880 720.4691 735.2267 775.8818 811.9811 832.3373 850.2439 857.1111 861.1342 873.2697 894.3437 894.9149 933.0720 965.3684 973.9002 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