Gaussian 16 GINC-A2 TYSONVU Template file ES64L-G16RevC.01 9-Jun-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile) nosymm def2svp 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:1.6272,1.0799,.5994;.2284,-.0788,.8071;.1994,1.4644,1.0115;-.381,2.0453,.2834;.0671,1.8232,2.0413;1.0503,.1671,-.492;1.6922,-.657,-.8321;.5264,.6639,-1.3187;1.5724,-.0996,1.5857;1.528,.1566,2.6524;2.2482,-.9404,1.3806;3.0299,2.2119,.4098;3.2207,2.3219,2.0128;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;-1.2664,-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;-1.4221,-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; g16 Output=MeCN_BCP_Min.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=acetonitrile) n 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=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 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=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 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 1.8282 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 127.0158 87.9117 126.4657 126.731 116.5055 116.4585 116.5761 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 93.4235 91.5194 93.261 89.8224 90.3202 87.4921 87.5524 89.5387 87.5092 89.8902 87.5335 109.0029 109.8999 108.3262 107.5252 111.3605 110.7105 114.2186 111.0106 105.929 113.2523 107.1021 109.712 109.5859 120.186 120.9826 118.8198 120.9784 119.2626 119.7557 121.0218 119.8178 119.1603 118.7218 121.5605 119.7177 118.6675 121.5539 119.7759 121.7867 119.0852 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 7 11 13 1 1 7 11 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9582 179.212 184.9809 184.9429 180.9675 180.3609 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 -156.2295 66.9222 -66.9795 156.1721 67.3774 -69.471 -66.9164 156.3927 -156.3738 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 68.9481 155.3293 -67.4971 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 57.4822 178.5532 170.9724 51.1142 -68.4593 51.2409 167.1672 -72.6966 -33.5219 147.7332 -158.1661 23.089 84.5083 -94.2366 -178.5506 2.1193 0.2212 -179.1089 178.0754 -2.0687 -0.6863 179.1696 0.3096 -179.7384 179.6364 -0.4116 0.6041 179.9943 -179.2528 0.1374 -0.3973 179.9298 179.6498 -0.0231 -0.0533 179.6195 -179.4547 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 35 1.00e+00 60 F Berny optimization. local minimum Step number 2 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00118 0.00251 0.00476 0.01339 0.01642 0.01667 0.01737 0.01848 0.01864 0.02056 0.02096 0.02135 0.02365 0.02606 0.02660 0.02728 0.02752 0.02794 0.03045 0.03253 0.03262 0.03276 0.03500 0.03561 0.04566 0.04600 0.04711 0.04839 0.04843 0.04893 0.05978 0.06306 0.07410 0.10263 0.10305 0.10337 0.10427 0.10794 0.10877 0.11596 0.11671 0.12319 0.12964 0.13607 0.13941 0.13975 0.14285 0.15363 0.15464 0.16965 0.17079 0.17610 0.17925 0.18892 0.19150 0.19506 0.19824 0.20159 0.22220 0.22476 0.23610 0.24133 0.24392 0.24577 0.25517 0.27822 0.29011 0.30642 0.31789 0.32023 0.32157 0.32217 0.32350 0.32661 0.32909 0.33137 0.33962 0.34769 0.34962 0.34988 0.35093 0.35179 0.35393 0.36244 0.36703 0.36804 0.36851 0.39182 0.40192 0.40423 0.40557 0.40734 0.43177 0.44224 0.46516 0.49589 0.49797 0.53699 1 2 0.00001290 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 3.45493 2.90088 2.90120 2.90737 3.42515 2.94226 2.94214 2.93542 2.83084 2.07388 2.07578 2.07590 2.07398 2.07488 2.07499 3.05773 3.05364 3.05812 3.04614 3.05401 2.09075 2.09212 2.65345 2.65152 2.09067 2.08108 2.86525 2.64468 2.64095 2.63198 2.06407 2.63546 2.06582 2.62671 2.06223 2.62428 2.06204 2.52937 1.56109 1.55754 2.20374 1.55736 2.19908 2.18152 1.53356 1.53436 2.21685 1.53433 2.20718 2.21198 2.03346 2.03255 2.03462 2.03655 1.96641 2.03359 2.03279 2.03566 2.03525 1.96636 2.03242 2.03233 2.03638 2.03673 1.96587 1.60073 1.63047 1.59721 1.62761 1.56770 1.57639 1.52712 1.52818 1.56276 1.52741 1.56889 1.52785 1.90248 1.91813 1.89063 1.87664 1.94361 1.93228 1.99353 1.93750 1.84875 1.97659 1.86930 1.91485 1.91271 2.09754 2.11166 2.07379 2.11147 2.08148 2.09018 2.11224 2.09120 2.07974 2.07211 2.12167 2.08940 2.07115 2.12156 2.09043 2.12555 2.07844 2.07919 3.13983 3.14092 3.12785 3.22834 3.22768 3.15850 3.14797 3.12451 3.13561 3.13652 -1.16729 2.72790 -2.72478 1.17041 1.21001 -1.17798 -2.72678 1.16803 -1.16911 2.72569 1.17585 -1.21254 -1.16803 2.72963 -2.72930 1.16837 1.19629 -1.18923 1.33154 -0.23794 2.90873 -1.80407 -2.83622 1.87748 -1.25904 0.31136 -0.75533 -2.32481 0.82185 2.39224 1.17885 -2.70979 2.71448 -1.17415 -1.19104 1.20351 2.71098 -1.17808 1.17532 -2.71375 -1.19534 1.19877 1.17629 -2.71076 2.71114 -1.17592 -1.20486 1.19127 3.13290 -1.09771 1.01539 1.03944 3.09201 -1.07807 -1.04914 1.00343 3.11653 2.98392 0.89199 -1.19494 0.89495 2.91823 -1.26816 -0.58669 2.57669 -2.76212 0.40125 1.47327 -1.64653 -3.11639 0.03686 0.00389 -3.12605 3.10810 -0.03600 -0.01200 3.12709 0.00538 -3.13709 3.13526 -0.00721 0.01055 3.14151 -3.12856 0.00240 -0.00693 3.14037 3.13553 -0.00035 -0.00093 3.13495 -3.13208 0.00379 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00000 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 0.00001 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 -0.00001 -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 3.45493 2.90088 2.90120 2.90737 3.42515 2.94226 2.94214 2.93542 2.83084 2.07388 2.07578 2.07590 2.07398 2.07488 2.07499 3.05773 3.05364 3.05812 3.04614 3.05401 2.09075 2.09212 2.65345 2.65152 2.09067 2.08108 2.86525 2.64468 2.64095 2.63198 2.06407 2.63546 2.06582 2.62671 2.06223 2.62428 2.06204 2.52937 1.56109 1.55754 2.20375 1.55736 2.19908 2.18152 1.53356 1.53436 2.21685 1.53433 2.20718 2.21198 2.03346 2.03255 2.03462 2.03655 1.96641 2.03359 2.03280 2.03565 2.03525 1.96636 2.03242 2.03233 2.03638 2.03673 1.96587 1.60073 1.63047 1.59721 1.62761 1.56770 1.57639 1.52712 1.52818 1.56276 1.52741 1.56889 1.52785 1.90248 1.91813 1.89063 1.87664 1.94361 1.93228 1.99353 1.93750 1.84875 1.97659 1.86930 1.91485 1.91270 2.09754 2.11166 2.07379 2.11147 2.08148 2.09018 2.11224 2.09120 2.07974 2.07211 2.12167 2.08940 2.07115 2.12156 2.09043 2.12555 2.07844 2.07919 3.13983 3.14092 3.12785 3.22834 3.22768 3.15850 3.14797 3.12451 3.13561 3.13652 -1.16729 2.72790 -2.72478 1.17041 1.21001 -1.17798 -2.72678 1.16803 -1.16911 2.72569 1.17585 -1.21254 -1.16803 2.72963 -2.72930 1.16837 1.19629 -1.18923 1.33155 -0.23793 2.90874 -1.80406 -2.83621 1.87749 -1.25903 0.31137 -0.75533 -2.32480 0.82186 2.39225 1.17885 -2.70979 2.71448 -1.17415 -1.19104 1.20351 2.71098 -1.17808 1.17532 -2.71375 -1.19534 1.19877 1.17629 -2.71076 2.71114 -1.17592 -1.20486 1.19127 3.13290 -1.09771 1.01539 1.03944 3.09201 -1.07807 -1.04914 1.00343 3.11653 2.98391 0.89198 -1.19495 0.89495 2.91822 -1.26816 -0.58669 2.57669 -2.76212 0.40126 1.47328 -1.64653 -3.11639 0.03686 0.00389 -3.12605 3.10810 -0.03600 -0.01200 3.12709 0.00538 -3.13709 3.13526 -0.00721 0.01055 3.14151 -3.12856 0.00240 -0.00693 3.14037 3.13553 -0.00035 -0.00093 3.13495 -3.13208 0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000043 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.554946e-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 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 1.8283 1.5351 1.5352 1.5385 1.8125 1.557 1.5569 1.5534 1.498 1.0974 1.0985 1.0985 1.0975 1.098 1.098 1.6181 1.6159 1.6183 1.6119 1.6161 1.1064 1.1071 1.4041 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 89.4438 89.2404 126.2653 89.23 125.9978 124.9917 87.8668 87.9121 127.016 87.9104 126.462 126.7371 116.5084 116.4564 116.5751 116.6858 112.6671 116.5164 116.4706 116.6344 116.6114 112.6639 116.4493 116.444 116.6762 116.6962 112.6363 91.7151 93.419 91.5133 93.2549 89.8225 90.3206 87.4973 87.558 89.5393 87.5141 89.8909 87.5392 109.0039 109.9005 108.325 107.5235 111.3607 110.7115 114.2206 111.0105 105.9254 113.2504 107.103 109.7128 109.5899 120.1801 120.9891 118.8193 120.9781 119.2599 119.7586 121.0225 119.817 119.1603 118.7231 121.5629 119.714 118.668 121.5562 119.773 121.7848 119.0859 119.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 13 1 1 7 11 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.8988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9616 179.2124 184.9701 184.9323 180.9687 180.3655 179.0213 179.657 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 -66.881 156.2971 -156.1184 67.0598 69.3286 -67.4933 -156.2328 66.9229 -66.985 156.1707 67.371 -69.4733 -66.9233 156.3964 -156.3773 66.9424 68.5422 -68.1381 76.2917 -13.6329 166.6578 -103.3654 -162.5036 107.5718 -72.1375 17.8393 -43.2774 -133.202 47.0887 137.0655 67.5429 -155.2595 155.5283 -67.2741 -68.2414 68.9562 155.3279 -67.4992 67.3407 -155.4864 -68.4882 68.6847 67.3965 -155.3154 155.3367 -67.3752 -69.0336 68.2546 179.5019 -62.8943 58.1775 59.5556 177.1594 -61.7688 -60.1114 57.4924 178.5642 170.9663 51.1074 -68.4649 51.2767 167.202 -72.6603 -33.6148 147.6335 -158.2581 22.9902 84.4124 -94.3393 -178.5558 2.1121 0.2228 -179.1093 178.0808 -2.0625 -0.6875 179.1691 0.3085 -179.742 179.6374 -0.4132 0.6043 179.9954 -179.2532 0.1378 -0.3972 179.9302 179.6524 -0.0202 -0.053 179.6194 -179.4551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.19391919999987 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3.408475 4.974383 2.150987 0.000000 8.909817 7.261636 8.627115 8.804146 9.177621 7.707609 7.449997 7.843842 8.198528 8.747669 7.989115 10.600724 11.119693 11.189616 10.367950 12.132259 10.450213 5.984786 5.229922 6.283227 5.787349 4.709431 4.742070 5.171490 3.426418 3.882136 2.174510 3.408994 4.974350 1.091187 2.498468 2.150381 4.295566 0.000000 8.737605 7.420772 8.814958 8.930250 9.596567 7.336967 6.815715 7.370730 8.265454 9.059477 7.866969 10.199058 11.006346 10.955408 9.773614 11.581638 9.727776 6.520835 5.655765 7.180497 6.328013 5.635567 6.109273 6.076685 4.119681 3.614061 3.614700 2.352120 4.501989 2.351521 4.497664 1.338486 2.591097 2.591626 0.000000 0.7092970 0.1007238 0.0945490 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 7.81D-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 2.85D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.70D-04 6.81D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.48D-05 9.92D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.06D-07 7.26D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.09D-09 4.96D-06. 102 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.42D-12 4.50D-07. 43 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.67D-14 1.99D-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= 3.61D-16 Solved reduced A of dimension 758 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 159.444 7.639 187.311 -21.397 8.710 168.404 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 0.000029828 0.000018332 0.000001651 -0.000015653 -0.000002187 -0.000000767 0.000000968 -0.000011265 -0.000012706 -0.000002206 -0.000003881 0.000005938 0.000002426 0.000003515 0.000000546 -0.000011917 0.000003295 0.000012306 0.000005027 0.000001489 -0.000001815 -0.000000300 -0.000001619 0.000002591 -0.000011185 0.000000383 -0.000010677 0.000006460 0.000001864 0.000001855 0.000006338 0.000002000 0.000002929 0.000098536 0.000083618 -0.000016746 -0.000023436 -0.000017958 -0.000011532 -0.000010554 -0.000032719 0.000003069 -0.000030462 -0.000005597 0.000003140 -0.000023751 -0.000019086 0.000003783 -0.000021654 -0.000017294 0.000021389 -0.000017712 0.000012848 -0.000031707 -0.000000523 -0.000008257 -0.000000651 -0.000003788 0.000000054 0.000010005 0.000006667 -0.000017818 0.000021209 0.000017483 0.000009240 -0.000017889 -0.000004640 -0.000001515 0.000010190 0.000002873 0.000004237 0.000001380 -0.000000233 -0.000005981 0.000003947 0.000002242 -0.000008619 -0.000002532 0.000012789 -0.000000640 -0.000013020 -0.000005731 0.000009632 0.000013663 -0.000005482 0.000003602 0.000002255 -0.000001962 0.000011041 0.000007836 -0.000001492 0.000000758 0.000001278 0.000008989 -0.000038220 -0.000026610 -0.000002977 -0.000004338 -0.000000458 0.000003512 -0.000000066 -0.000005248 -0.000008482 0.000031150 0.000021398 0.000098536 0.000017736 7 -1574.74529952 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT5695.900S Tue Jun 9 20:06:28 2026 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 -0.258194 -0.317709 0.189231 0.187024 0.194589 1.476065 -0.331180 -0.333497 -0.330934 -0.312257 -0.333136 0.380182 -0.422667 0.394467 -0.163705 0.010471 0.004080 -0.047106 -0.050046 0.285808 -0.221486 -0.00000 -24.84740 -24.83076 -19.27163 -10.38894 -10.36606 -10.35438 -10.35294 -10.33981 -10.32427 -10.32239 -10.32224 -10.31601 -10.31435 -10.31375 -10.31307 -10.31298 -8.38497 -6.34118 -6.34118 -6.33536 -1.43481 -1.32864 -1.32852 -1.31826 -1.30191 -1.28185 -1.14591 -1.05617 -0.96696 -0.91262 -0.87527 -0.85492 -0.83230 -0.78756 -0.78648 -0.77035 -0.74696 -0.72167 -0.71938 -0.71934 -0.68906 -0.64796 -0.64401 -0.64156 -0.61666 -0.60599 -0.60361 -0.60191 -0.59415 -0.58094 -0.58006 -0.56948 -0.56723 -0.56158 -0.55680 -0.54392 -0.53647 -0.53363 -0.53337 -0.53063 -0.52518 -0.51923 -0.50871 -0.50773 -0.50422 -0.49588 -0.49287 -0.47112 -0.45637 -0.45262 -0.43899 -0.43668 -0.43471 -0.42528 -0.41672 -0.41445 -0.39693 -0.35556 -0.34713 -0.32433 0.03576 0.04551 0.05661 0.13564 0.14676 0.14941 0.15436 0.15873 0.17742 0.17964 0.18698 0.19142 0.19934 0.20039 0.20610 0.21184 0.21785 0.22580 0.22815 0.23358 0.23632 0.24255 0.24310 0.25590 0.26664 0.28318 0.29297 0.30128 0.31045 0.31333 0.33130 0.35324 0.37662 0.38592 0.39163 0.41805 0.43282 0.47965 0.48422 0.49560 0.50570 0.50839 0.50949 0.51316 0.51974 0.53241 0.54334 0.54904 0.55242 0.55881 0.57892 0.58398 0.60133 0.60503 0.61403 0.62372 0.63985 0.64213 0.64604 0.65950 0.66741 0.67915 0.68421 0.69090 0.69502 0.69878 0.69998 0.71158 0.71639 0.72381 0.73003 0.73091 0.74051 0.74552 0.75244 0.76502 0.76769 0.77157 0.77720 0.78028 0.78610 0.79025 0.79219 0.80213 0.81035 0.81368 0.83094 0.84305 0.84637 0.85540 0.87326 0.88848 0.90512 0.91076 0.92799 0.95628 0.95989 0.97598 0.99417 1.01171 1.02089 1.04738 1.06367 1.07481 1.14174 1.14438 1.15131 1.16212 1.16345 1.19644 1.21389 1.22055 1.22980 1.23211 1.24457 1.24826 1.25204 1.26882 1.27840 1.29162 1.30970 1.31469 1.31713 1.32935 1.33684 1.34851 1.35900 1.37733 1.38192 1.38725 1.39427 1.42445 1.49137 1.50215 1.51406 1.53496 1.54235 1.55583 1.56633 1.57163 1.58332 1.59032 1.59590 1.59802 1.60036 1.60733 1.62477 1.63090 1.66909 1.67859 1.68395 1.71912 1.72544 1.72840 1.74344 1.75085 1.76369 1.76995 1.78615 1.79836 1.80023 1.80592 1.81484 1.82235 1.82476 1.83099 1.85394 1.86707 1.87955 1.90585 1.91267 1.92276 1.94200 1.94601 1.95310 1.97292 1.98018 1.99022 1.99769 1.99913 2.01922 2.02427 2.03878 2.05163 2.05662 2.07643 2.08986 2.10699 2.11267 2.12218 2.12799 2.13511 2.14426 2.16603 2.18907 2.19798 2.20743 2.22210 2.25063 2.26751 2.26913 2.29982 2.33613 2.34235 2.35002 2.37306 2.37458 2.38320 2.39889 2.41375 2.42006 2.42563 2.43456 2.43912 2.45702 2.49934 2.51155 2.55081 2.55890 2.56661 2.61058 2.66520 2.68572 2.68696 2.70426 2.71023 2.72020 2.75545 2.78572 2.82088 2.83344 2.86158 2.87813 2.91808 2.92461 2.94113 2.95307 2.95490 2.96040 2.97868 3.00010 3.02887 3.04285 3.06000 3.06389 3.08497 3.08574 3.09385 3.10349 3.11164 3.11301 3.11647 3.12312 3.12401 3.12862 3.13252 3.14386 3.14961 3.15511 3.16149 3.16204 3.19195 3.21629 3.22819 3.25977 3.26593 3.26709 3.27003 3.30527 3.30649 3.32525 3.38862 3.40512 3.44465 3.54096 3.59554 3.61304 3.63397 3.63769 3.65862 3.77338 3.86282 3.97877 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 -0.258216 -0.317702 0.068367 0.060678 0.060153 0.063274 0.060288 0.063441 0.069665 0.062338 0.062550 1.476040 -0.331174 -0.333483 -0.330926 -0.312175 -0.333122 0.324476 0.030446 0.025232 -0.422654 0.304127 0.028261 0.062061 -0.163787 -0.024678 -0.031917 -0.093103 0.035228 -0.096421 0.036037 0.285805 0.045970 0.046349 -0.221429 -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 -0.258216 -0.317702 0.189198 0.187003 0.194553 1.476040 -0.331174 -0.333483 -0.330926 -0.312175 -0.333122 0.380155 -0.422654 0.394449 -0.163787 0.010550 0.004120 -0.047133 -0.050071 0.285805 -0.221429 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 159.397 7.606 187.330 -21.396 8.677 168.424 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3696 -2.8965 2.2238 5.6946 -134.8540 -141.7747 -125.3933 -7.7633 -6.4160 -9.9241 -0.8467 -7.7674 8.6141 -7.7633 -6.4160 -9.9241 -173.4650 271.5180 80.6199 -70.3706 15.2997 33.8385 -21.0676 99.1577 76.8436 20.1999 -4786.0654 -6836.2331 -1446.3176 -2164.8069 -639.1207 -2152.2502 -1386.8782 -608.9888 -1073.7382 -1816.6000 -1067.4077 -1480.7221 -418.8533 -320.1649 -790.7011 0 -1574.7452995 5.293E-9 1.704E-7 -0.629499,-5.7748417,6.4043408,-5.7718377,-4.7701233,-7.3783294 C01 [X(C13H14F6O1S1)] -1.7191301 -1.139573 0.8749002 0.|0.|0.|0.|0.|0. -0.000000097 0.000000126 0.000000065 -0.000000111 -0.000000079 0.000000055 -0.000000140 -0.000000049 0.000000157 -0.000000222 -0.000000028 0.000000229 -0.000000121 -0.000000125 0.000000199 -0.000000124 0.000000118 0.000000038 -0.000000045 0.000000196 -0.000000066 -0.000000194 0.000000147 0.000000052 -0.000000001 0.000000032 -0.000000062 0.000000052 -0.000000065 -0.000000004 0.000000072 0.000000083 -0.000000119 -0.000000236 0.000000138 0.000000122 -0.000000164 0.000000114 0.000000069 -0.000000337 0.000000163 0.000000238 -0.000000144 0.000000341 -0.000000093 -0.000000285 0.000000357 0.000000086 -0.000000283 0.000000350 0.000000034 0.000000137 -0.000000119 0.000000059 0.000000103 -0.000000047 -0.000000059 0.000000101 -0.000000221 0.000000018 -0.000000071 -0.000000116 0.000000124 0.000000085 -0.000000305 0.000000084 0.000000156 -0.000000331 0.000000096 -0.000000015 -0.000000262 0.000000149 0.000000187 -0.000000113 -0.000000136 -0.000000046 0.000000099 0.000000110 0.000000176 -0.000000303 -0.000000044 0.000000119 0.000000164 -0.000000158 -0.000000041 -0.000000010 -0.000000030 0.000000216 0.000000007 -0.000000048 0.000000287 -0.000000332 -0.000000072 0.000000299 -0.000000024 -0.000000331 0.000000080 0.000000226 -0.000000222 0.000000362 -0.000000196 -0.000000249 0.000000246 0.000000064 -0.000000291 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:1.6271,1.0797,.5995;.2281,-.0789,.8071;.1994,1.4643,1.0118;-.381,2.0454,.2838;.0672,1.823,2.0416;1.05,.1672,-.4921;1.6918,-.6568,-.8323;.5261,.6642,-1.3186;1.5721,-.1,1.5855;1.528,.156,2.6523;2.2479,-.9408,1.3803;3.0301,2.2115,.41;3.221,2.3207,2.0131;2.0951,3.5292,.4366;4.0748,.9766,.3606;4.2968,3.1974,.263;2.942,2.1975,-1.2036;-.9165,-1.0316,.9693;-.5671,-2.0565,.7419;-1.2669,-1.0243,2.0195;-1.9458,-.6373,.0995;-3.0011,-1.5569,.0023;-3.3746,-1.8395,1.0046;-3.8185,-1.0257,-.51;-2.6377,-2.8047,-.7785;-1.745,-2.7269,-1.8536;-3.202,-4.0429,-.4597;-1.4226,-3.8571,-2.6009;-1.2885,-1.7657,-2.0999;-2.8986,-5.1837,-1.2024;-3.8907,-4.125,.3852;-2.0103,-5.0708,-2.2639;-.7246,-3.8082,-3.4384;-3.3341,-6.1547,-.9612;-1.7067,-6.1613,-2.9782; Gaussian 16 GINC-A2 TYSONVU 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:1.6271,1.0797,.5995;.2281,-.0789,.8071;.1994,1.4643,1.0118;-.381,2.0454,.2838;.0672,1.823,2.0416;1.05,.1672,-.4921;1.6918,-.6568,-.8323;.5261,.6642,-1.3186;1.5721,-.1,1.5855;1.528,.156,2.6523;2.2479,-.9408,1.3803;3.0301,2.2115,.41;3.221,2.3207,2.0131;2.0951,3.5292,.4366;4.0748,.9766,.3606;4.2968,3.1974,.263;2.942,2.1975,-1.2036;-.9165,-1.0316,.9693;-.5671,-2.0565,.7419;-1.2669,-1.0243,2.0195;-1.9458,-.6373,.0995;-3.0011,-1.5569,.0023;-3.3746,-1.8395,1.0046;-3.8185,-1.0257,-.51;-2.6377,-2.8047,-.7785;-1.745,-2.7269,-1.8536;-3.202,-4.0429,-.4597;-1.4226,-3.8571,-2.6009;-1.2885,-1.7657,-2.0999;-2.8986,-5.1837,-1.2025;-3.8907,-4.125,.3852;-2.0103,-5.0708,-2.2639;-.7246,-3.8082,-3.4384;-3.3341,-6.1547,-.9612;-1.7067,-6.1613,-2.9782; 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 1.8283 1.5351 1.5352 1.5385 1.8125 1.557 1.5569 1.5534 1.498 1.0974 1.0985 1.0985 1.0975 1.098 1.098 1.6181 1.6159 1.6183 1.6119 1.6161 1.1064 1.1071 1.4041 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 89.4438 89.2404 126.2653 89.23 125.9978 124.9917 87.8668 87.9121 127.016 87.9104 126.462 126.7371 116.5084 116.4564 116.5751 116.6858 112.6671 116.5164 116.4706 116.6344 116.6114 112.6639 116.4493 116.444 116.6762 116.6962 112.6363 91.7151 93.419 91.5133 93.2549 89.8225 90.3206 87.4973 87.558 89.5393 87.5141 89.8909 87.5392 109.0039 109.9005 108.325 107.5235 111.3607 110.7115 114.2206 111.0105 105.9254 113.2504 107.103 109.7128 109.5899 120.1801 120.9891 118.8193 120.9781 119.2599 119.7586 121.0225 119.817 119.1603 118.7231 121.5629 119.714 118.668 121.5562 119.773 121.7848 119.0859 119.1286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 11 13 1 1 7 11 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9616 179.2124 184.9701 184.9323 180.9687 180.3655 179.0213 179.657 179.7093 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 -66.881 156.2971 -156.1184 67.0598 69.3286 -67.4933 -156.2328 66.9229 -66.985 156.1707 67.371 -69.4733 -66.9233 156.3964 -156.3773 66.9424 68.5422 -68.1381 76.2917 -13.6329 166.6578 -103.3654 -162.5036 107.5718 -72.1375 17.8393 -43.2774 -133.202 47.0887 137.0655 67.5429 -155.2595 155.5283 -67.2741 -68.2414 68.9562 155.3279 -67.4992 67.3407 -155.4864 -68.4882 68.6847 67.3965 -155.3154 155.3367 -67.3752 -69.0336 68.2546 179.5019 -62.8943 58.1775 59.5556 177.1594 -61.7688 -60.1114 57.4924 178.5642 170.9663 51.1074 -68.4649 51.2767 167.202 -72.6603 -33.6148 147.6335 -158.2581 22.9902 84.4124 -94.3393 -178.5558 2.1121 0.2228 -179.1093 178.0808 -2.0625 -0.6875 179.1691 0.3085 -179.742 179.6374 -0.4132 0.6043 179.9954 -179.2532 0.1378 -0.3972 179.9302 179.6524 -0.0202 -0.053 179.6194 -179.4551 0.2173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00117 0.00251 0.00475 0.01338 0.01642 0.01667 0.01737 0.01848 0.01864 0.02056 0.02096 0.02135 0.02365 0.02606 0.02660 0.02728 0.02751 0.02794 0.03045 0.03253 0.03263 0.03277 0.03501 0.03561 0.04566 0.04600 0.04711 0.04839 0.04842 0.04893 0.05977 0.06306 0.07410 0.10263 0.10306 0.10338 0.10427 0.10792 0.10877 0.11592 0.11674 0.12318 0.12964 0.13607 0.13942 0.13974 0.14283 0.15366 0.15467 0.16966 0.17079 0.17608 0.17929 0.18894 0.19137 0.19507 0.19823 0.20161 0.22219 0.22479 0.23614 0.24133 0.24392 0.24579 0.25511 0.27828 0.29014 0.30642 0.31782 0.32029 0.32166 0.32223 0.32346 0.32655 0.32908 0.33136 0.33962 0.34768 0.34961 0.34987 0.35093 0.35179 0.35393 0.36243 0.36700 0.36805 0.36850 0.39192 0.40196 0.40426 0.40555 0.40735 0.43177 0.44233 0.46518 0.49590 0.49799 0.53701 Angle between quadratic step and forces= 83.24 degrees. 1 2 0.00006064 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 3.45493 2.90088 2.90120 2.90737 3.42515 2.94226 2.94214 2.93542 2.83084 2.07388 2.07578 2.07590 2.07398 2.07488 2.07499 3.05773 3.05364 3.05812 3.04614 3.05401 2.09075 2.09212 2.65345 2.65152 2.09067 2.08108 2.86525 2.64468 2.64095 2.63198 2.06407 2.63546 2.06582 2.62671 2.06223 2.62428 2.06204 2.52937 1.56109 1.55754 2.20374 1.55736 2.19908 2.18152 1.53356 1.53436 2.21685 1.53433 2.20718 2.21198 2.03346 2.03255 2.03462 2.03655 1.96641 2.03359 2.03279 2.03566 2.03525 1.96636 2.03242 2.03233 2.03638 2.03673 1.96587 1.60073 1.63047 1.59721 1.62761 1.56770 1.57639 1.52712 1.52818 1.56276 1.52741 1.56889 1.52785 1.90248 1.91813 1.89063 1.87664 1.94361 1.93228 1.99353 1.93750 1.84875 1.97659 1.86930 1.91485 1.91271 2.09754 2.11166 2.07379 2.11147 2.08148 2.09018 2.11224 2.09120 2.07974 2.07211 2.12167 2.08940 2.07115 2.12156 2.09043 2.12555 2.07844 2.07919 3.13983 3.14092 3.12785 3.22834 3.22768 3.15850 3.14797 3.12451 3.13561 3.13652 -1.16729 2.72790 -2.72478 1.17041 1.21001 -1.17798 -2.72678 1.16803 -1.16911 2.72569 1.17585 -1.21254 -1.16803 2.72963 -2.72930 1.16837 1.19629 -1.18923 1.33154 -0.23794 2.90873 -1.80407 -2.83622 1.87748 -1.25904 0.31136 -0.75533 -2.32481 0.82185 2.39224 1.17885 -2.70979 2.71448 -1.17415 -1.19104 1.20351 2.71098 -1.17808 1.17532 -2.71375 -1.19534 1.19877 1.17629 -2.71076 2.71114 -1.17592 -1.20486 1.19127 3.13290 -1.09771 1.01539 1.03944 3.09201 -1.07807 -1.04914 1.00343 3.11653 2.98392 0.89199 -1.19494 0.89495 2.91823 -1.26816 -0.58669 2.57669 -2.76212 0.40125 1.47327 -1.64653 -3.11639 0.03686 0.00389 -3.12605 3.10810 -0.03600 -0.01200 3.12709 0.00538 -3.13709 3.13526 -0.00721 0.01055 3.14151 -3.12856 0.00240 -0.00693 3.14037 3.13553 -0.00035 -0.00093 3.13495 -3.13208 0.00379 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -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 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 3.45493 2.90087 2.90120 2.90737 3.42515 2.94226 2.94214 2.93542 2.83084 2.07388 2.07578 2.07590 2.07398 2.07488 2.07499 3.05773 3.05364 3.05812 3.04614 3.05402 2.09075 2.09212 2.65345 2.65152 2.09067 2.08108 2.86525 2.64468 2.64095 2.63198 2.06407 2.63546 2.06582 2.62671 2.06223 2.62428 2.06204 2.52937 1.56109 1.55754 2.20375 1.55736 2.19907 2.18152 1.53356 1.53436 2.21685 1.53433 2.20718 2.21198 2.03346 2.03255 2.03462 2.03655 1.96641 2.03359 2.03279 2.03566 2.03525 1.96636 2.03242 2.03233 2.03638 2.03673 1.96587 1.60074 1.63048 1.59720 1.62760 1.56770 1.57639 1.52712 1.52818 1.56276 1.52741 1.56890 1.52785 1.90248 1.91813 1.89063 1.87664 1.94361 1.93228 1.99353 1.93750 1.84875 1.97659 1.86930 1.91485 1.91270 2.09754 2.11166 2.07379 2.11147 2.08148 2.09018 2.11224 2.09120 2.07974 2.07211 2.12167 2.08940 2.07115 2.12156 2.09043 2.12555 2.07844 2.07919 3.13982 3.14092 3.12785 3.22834 3.22768 3.15850 3.14797 3.12450 3.13561 3.13652 -1.16729 2.72790 -2.72478 1.17041 1.21000 -1.17799 -2.72678 1.16802 -1.16911 2.72569 1.17584 -1.21254 -1.16803 2.72963 -2.72930 1.16837 1.19630 -1.18922 1.33168 -0.23780 2.90887 -1.80393 -2.83609 1.87762 -1.25890 0.31149 -0.75521 -2.32469 0.82198 2.39237 1.17885 -2.70979 2.71448 -1.17415 -1.19104 1.20351 2.71098 -1.17808 1.17532 -2.71375 -1.19534 1.19877 1.17629 -2.71076 2.71114 -1.17592 -1.20486 1.19127 3.13289 -1.09772 1.01538 1.03943 3.09200 -1.07808 -1.04915 1.00342 3.11652 2.98389 0.89196 -1.19497 0.89494 2.91822 -1.26817 -0.58668 2.57670 -2.76212 0.40126 1.47328 -1.64652 -3.11638 0.03686 0.00389 -3.12605 3.10810 -0.03600 -0.01200 3.12709 0.00538 -3.13709 3.13526 -0.00721 0.01055 3.14151 -3.12856 0.00240 -0.00693 3.14037 3.13553 -0.00035 -0.00093 3.13495 -3.13208 0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000367 0.000061 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.066121e-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 1.8283 1.5351 1.5352 1.5385 1.8125 1.557 1.5569 1.5534 1.498 1.0974 1.0985 1.0985 1.0975 1.098 1.098 1.6181 1.6159 1.6183 1.6119 1.6161 1.1064 1.1071 1.4041 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 89.4438 89.2404 126.2653 89.23 125.9978 124.9917 87.8668 87.9121 127.016 87.9104 126.462 126.7371 116.5084 116.4564 116.5751 116.6858 112.6671 116.5164 116.4706 116.6344 116.6114 112.6639 116.4493 116.444 116.6762 116.6962 112.6363 91.7151 93.419 91.5133 93.2549 89.8225 90.3206 87.4973 87.558 89.5393 87.5141 89.8909 87.5392 109.0039 109.9005 108.325 107.5235 111.3607 110.7115 114.2206 111.0105 105.9254 113.2504 107.103 109.7128 109.5899 120.1801 120.9891 118.8193 120.9781 119.2599 119.7586 121.0225 119.817 119.1603 118.7231 121.5629 119.714 118.668 121.5562 119.773 121.7848 119.0859 119.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 13 1 1 7 11 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.8988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9616 179.2124 184.9701 184.9323 180.9687 180.3655 179.0213 179.657 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 -66.881 156.2971 -156.1184 67.0598 69.3286 -67.4933 -156.2328 66.9229 -66.985 156.1707 67.371 -69.4733 -66.9233 156.3964 -156.3773 66.9424 68.5422 -68.1381 76.2917 -13.6329 166.6578 -103.3654 -162.5036 107.5718 -72.1375 17.8393 -43.2774 -133.202 47.0887 137.0655 67.5429 -155.2595 155.5283 -67.2741 -68.2414 68.9562 155.3279 -67.4992 67.3407 -155.4864 -68.4882 68.6847 67.3965 -155.3154 155.3367 -67.3752 -69.0336 68.2546 179.5019 -62.8943 58.1775 59.5556 177.1594 -61.7688 -60.1114 57.4924 178.5642 170.9663 51.1074 -68.4649 51.2767 167.202 -72.6603 -33.6148 147.6335 -158.2581 22.9902 84.4124 -94.3393 -178.5558 2.1121 0.2228 -179.1093 178.0808 -2.0625 -0.6875 179.1691 0.3085 -179.742 179.6374 -0.4132 0.6043 179.9954 -179.2532 0.1378 -0.3972 179.9302 179.6524 -0.0202 -0.053 179.6194 -179.4551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.828270 0.000000 1.535077 1.556977 0.000000 2.250487 2.270996 1.097450 0.000000 2.250677 2.273091 1.098458 1.827608 0.000000 1.535249 1.556915 2.160486 2.485436 3.182284 0.000000 2.251583 2.272482 3.182372 3.583915 4.128949 1.098520 0.000000 2.250241 2.271406 2.485455 2.301792 3.583857 1.097502 1.827669 0.000000 1.538514 1.553357 2.158905 3.179941 2.484079 2.158827 2.484042 3.179930 0.000000 2.253308 2.269336 2.483637 3.581066 2.299067 3.180566 3.581964 4.126754 1.097979 0.000000 2.253293 2.269618 3.180711 4.126834 3.582052 2.483637 2.299044 3.581112 1.098039 1.827372 0.000000 1.812512 3.640671 2.988865 3.417396 3.404629 2.985503 3.400236 3.413475 2.974977 3.392568 3.389701 0.000000 2.465553 4.021179 3.296398 4.005011 3.192931 3.953008 4.393231 4.594141 2.959971 2.821539 3.461888 1.618083 0.000000 2.499145 4.079355 2.861538 2.890645 3.098302 3.641072 4.392690 3.708187 3.842480 4.075497 4.571057 1.615915 2.283237 0.000000 2.461500 4.013826 3.959947 4.582823 4.427532 3.245223 3.125693 3.938326 2.987160 3.523083 2.837939 1.618289 2.294854 3.231198 0.000000 3.424257 5.252126 4.511487 4.817577 4.789778 4.504877 4.779267 4.810081 4.477308 4.756683 4.750941 1.611949 2.233559 2.233293 2.234045 0.000000 2.495930 4.073103 3.601070 3.643845 4.351569 2.864928 3.138177 2.863684 3.864545 4.586504 4.124014 1.616115 3.231142 2.276184 2.284892 2.233048 0.000000 3.326273 1.498017 2.734336 3.197659 3.204074 2.727663 3.192107 3.192385 2.727761 3.196580 3.192232 5.138646 5.426416 5.491303 5.414474 6.749977 5.480584 0.000000 3.830182 2.132488 3.613351 4.131609 4.140245 3.013783 3.088696 3.583687 3.019239 3.596388 3.094617 5.591547 5.926661 6.195188 5.558121 7.175721 5.847693 1.106375 0.000000 3.849473 2.144475 3.059162 3.635998 3.144386 3.618836 4.125773 4.148302 3.017092 3.099189 3.573466 5.614682 5.597348 5.877302 5.940526 7.201617 6.203495 1.107104 1.785316 0.000000 3.995469 2.353368 3.138626 3.111278 3.725209 3.157906 3.755116 3.132938 3.856539 4.383317 4.395418 5.742084 6.253604 5.814011 6.238667 7.328207 5.798714 1.404144 2.080236 2.072887 0.000000 5.359914 3.641437 4.515526 4.463344 4.999707 4.430466 4.850814 4.372580 5.054093 5.519908 5.461759 7.123364 7.602224 7.213096 7.524372 8.713885 7.132363 2.357311 2.592485 2.712951 1.403122 0.000000 5.805409 4.014749 4.867071 4.957225 5.131769 5.083757 5.517400 5.184716 5.275745 5.543657 5.706270 7.601565 7.862956 7.685255 7.989950 9.207137 7.814933 2.587740 2.828095 2.477258 2.075058 1.106336 0.000000 5.942953 4.359635 4.965856 4.677524 5.452063 5.012632 5.532075 4.731345 5.857269 6.323140 6.354700 7.630819 8.192653 7.524281 8.189777 9.181051 7.521641 3.257387 3.633381 3.592907 2.007358 1.101260 1.775773 0.000000 5.930940 4.261135 5.429466 5.453971 6.056864 4.744900 4.833316 4.725977 5.534172 6.155453 5.657205 7.661508 8.269676 7.999682 7.788075 9.230306 7.505738 3.026833 2.675630 3.588604 2.438713 1.516227 2.157442 2.152072 0.000000 5.646119 4.240796 5.436670 5.404120 6.257645 4.247602 4.140041 4.116301 5.452669 6.271111 5.439819 7.232776 8.067881 7.689639 7.244941 8.722488 6.829380 3.395497 2.928069 4.257722 2.867254 2.528054 3.407713 2.999776 1.399503 0.000000 7.119184 5.392941 6.638081 6.751225 7.166103 5.983815 5.962673 6.065730 6.520873 7.048987 6.535306 8.871998 9.373636 9.284365 8.878089 10.448786 8.788890 4.041505 3.511760 4.359276 3.672683 2.536540 2.651294 3.079931 1.397528 2.407762 0.000000 6.626813 5.349219 6.633245 6.651829 7.485707 5.172654 4.803017 5.087639 6.372623 7.239281 6.150389 8.106755 9.000940 8.726872 7.896620 9.522620 7.593435 4.581075 3.892127 5.421931 4.234732 3.815705 4.569610 4.257850 2.430022 1.392783 2.790229 0.000000 4.887036 3.687238 4.725374 4.585894 5.645208 3.433638 3.423200 3.131708 4.953772 5.848830 5.029717 6.384928 7.345089 6.776315 6.506846 7.836550 5.865755 3.177639 2.946313 4.185611 2.557845 2.719561 3.741049 3.078389 2.155442 1.092259 3.396644 2.154771 0.000000 7.934629 6.314539 7.661335 7.797923 8.271222 6.687948 6.457641 6.777886 7.321473 7.935103 7.152570 9.614444 10.203175 10.175354 9.435090 11.142931 9.412462 5.087741 4.358420 5.508537 4.824106 3.823007 4.035033 4.314413 2.430438 2.791123 1.394627 2.427776 3.883349 0.000000 7.588198 5.789094 6.954259 7.099499 7.333976 6.603326 6.683942 6.734058 6.890860 7.268339 6.986563 9.383432 9.735162 9.716962 9.459220 10.984933 9.443747 4.330860 3.930942 4.378316 4.003495 2.744635 2.423560 3.226761 2.160424 3.401586 1.093185 3.883351 4.302741 2.150758 0.000000 7.697953 6.273852 7.636833 7.732214 8.389180 6.320017 5.936211 6.341746 7.236119 8.000550 6.962055 9.251356 10.014702 9.904948 8.971548 10.701866 8.858805 5.288270 4.494931 5.939281 5.024515 4.297113 4.794421 4.765354 2.781196 2.394303 2.394103 1.389995 3.387005 1.388711 3.383554 0.000000 6.762051 5.730531 6.961079 6.945314 7.897259 5.256776 4.749870 5.104880 6.653189 7.608232 6.346427 8.071156 9.102134 8.763735 7.769199 9.380476 7.382812 5.212859 4.535209 6.150806 4.905298 4.699897 5.535217 5.088184 3.426575 2.172997 3.881331 1.091287 2.506215 3.408475 4.974383 2.150987 0.000000 8.909817 7.261636 8.627115 8.804146 9.177621 7.707609 7.449997 7.843842 8.198528 8.747669 7.989115 10.600724 11.119693 11.189616 10.367950 12.132259 10.450213 5.984786 5.229922 6.283227 5.787349 4.709431 4.742070 5.171490 3.426418 3.882136 2.174510 3.408994 4.974350 1.091187 2.498468 2.150381 4.295566 0.000000 8.737605 7.420772 8.814958 8.930250 9.596567 7.336967 6.815715 7.370730 8.265454 9.059477 7.866969 10.199058 11.006346 10.955408 9.773614 11.581638 9.727776 6.520835 5.655765 7.180497 6.328013 5.635567 6.109273 6.076685 4.119681 3.614061 3.614700 2.352120 4.501989 2.351521 4.497664 1.338486 2.591097 2.591626 0.000000 0.7092970 0.1007238 0.0945490 1 -1574.74529952 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 3.68D+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= 6.84D+00 2.59D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.44D-01 6.12D-02. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.76D-03 6.46D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.36D-05 5.62D-04. 105 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.46D-07 4.33D-05. 103 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 7.78D-10 4.64D-06. 35 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 3.65D-12 2.19D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 1.56D-14 1.27D-08. 1 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 7.32D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 772 with 108 vectors. Isotropic polarizability for W= 0.000000 195.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4665.900S Tue Jun 9 20:11:24 2026 -24.84740 -24.83076 -19.27163 -10.38894 -10.36606 -10.35438 -10.35294 -10.33981 -10.32427 -10.32239 -10.32224 -10.31601 -10.31435 -10.31375 -10.31307 -10.31298 -8.38497 -6.34118 -6.34118 -6.33536 -1.43481 -1.32864 -1.32852 -1.31826 -1.30191 -1.28185 -1.14591 -1.05617 -0.96696 -0.91261 -0.87527 -0.85492 -0.83230 -0.78756 -0.78648 -0.77035 -0.74696 -0.72167 -0.71938 -0.71934 -0.68906 -0.64796 -0.64401 -0.64156 -0.61666 -0.60599 -0.60361 -0.60191 -0.59415 -0.58094 -0.58006 -0.56948 -0.56723 -0.56158 -0.55680 -0.54392 -0.53647 -0.53363 -0.53337 -0.53063 -0.52518 -0.51923 -0.50871 -0.50773 -0.50422 -0.49588 -0.49287 -0.47112 -0.45637 -0.45262 -0.43899 -0.43668 -0.43471 -0.42527 -0.41672 -0.41445 -0.39693 -0.35556 -0.34713 -0.32433 0.03576 0.04551 0.05661 0.13564 0.14676 0.14941 0.15436 0.15873 0.17742 0.17964 0.18698 0.19142 0.19934 0.20039 0.20610 0.21184 0.21785 0.22580 0.22815 0.23358 0.23632 0.24255 0.24310 0.25590 0.26664 0.28318 0.29297 0.30128 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3.63769 3.65862 3.77338 3.86282 3.97877 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 -0.258216 -0.317702 0.068367 0.060678 0.060153 0.063274 0.060287 0.063441 0.069665 0.062338 0.062550 1.476040 -0.331174 -0.333483 -0.330926 -0.312175 -0.333122 0.324476 0.030446 0.025232 -0.422654 0.304127 0.028261 0.062061 -0.163787 -0.024678 -0.031917 -0.093102 0.035228 -0.096421 0.036037 0.285805 0.045970 0.046349 -0.221429 -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 -0.258216 -0.317702 0.189198 0.187003 0.194553 1.476040 -0.331174 -0.333483 -0.330926 -0.312175 -0.333122 0.380155 -0.422654 0.394449 -0.163787 0.010550 0.004120 -0.047132 -0.050071 0.285805 -0.221429 0.00000 183.783 19.267 215.475 -24.750 14.491 186.481 159.397 7.606 187.330 -21.396 8.677 168.424 -3.4206 0.0013 0.0014 0.0018 3.8027 5.4252 8.4387 13.5584 24.5472 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 5.4324 13.2244 24.2749 39.2321 64.9081 76.3414 128.7664 154.7497 169.1879 222.5287 249.1738 266.5957 299.4997 334.2853 337.2128 344.5369 361.9870 385.6027 420.6687 432.7285 435.5376 436.7080 457.6086 459.9378 517.8203 547.8636 550.0517 566.0217 571.4665 585.2093 604.0350 621.3739 648.7999 660.9505 720.5003 735.2294 775.9409 812.0541 832.7340 850.2046 857.1445 861.1617 873.3084 894.9073 895.4938 933.2119 965.3873 973.8569 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