Gaussian 16 GINC-EXP-1-45 TVU3 Template file ES64L-G16RevC.01 27-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 scrf=(solvent=methanol) 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=BCP_Min_Methanol.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) nosym 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=3,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=3/2 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=3,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 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) 0.00008 0.00117 0.00251 0.00477 0.01338 0.01642 0.01667 0.01737 0.01848 0.01864 0.02056 0.02096 0.02135 0.02365 0.02606 0.02661 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 0.10308 0.10339 0.10427 0.10795 0.10877 0.11596 0.11672 0.12319 0.12964 0.13607 0.13942 0.13975 0.14281 0.15365 0.15466 0.16966 0.17080 0.17610 0.17931 0.18893 0.19151 0.19506 0.19825 0.20160 0.22220 0.22475 0.23613 0.24133 0.24393 0.24577 0.25517 0.27824 0.29013 0.30641 0.31790 0.32025 0.32160 0.32220 0.32350 0.32661 0.32909 0.33138 0.33962 0.34769 0.34962 0.34988 0.35094 0.35179 0.35393 0.36243 0.36703 0.36805 0.36851 0.39184 0.40192 0.40424 0.40557 0.40734 0.43177 0.44226 0.46516 0.49590 0.49798 0.53700 1 2 0.00001624 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 3.45497 2.90088 2.90121 2.90737 3.42514 2.94225 2.94213 2.93542 2.83084 2.07388 2.07579 2.07591 2.07398 2.07488 2.07500 3.05772 3.05361 3.05811 3.04607 3.05399 2.09075 2.09214 2.65341 2.65151 2.09069 2.08108 2.86525 2.64468 2.64093 2.63196 2.06407 2.63546 2.06582 2.62672 2.06223 2.62428 2.06204 2.52933 1.56106 1.55752 2.20378 1.55734 2.19908 2.18152 1.53355 1.53435 2.21685 1.53432 2.20715 2.21202 2.03348 2.03253 2.03461 2.03656 1.96639 2.03358 2.03280 2.03567 2.03524 1.96635 2.03241 2.03232 2.03641 2.03676 1.96585 1.60070 1.63044 1.59716 1.62756 1.56770 1.57639 1.52715 1.52822 1.56276 1.52744 1.56890 1.52789 1.90248 1.91813 1.89062 1.87663 1.94361 1.93229 1.99354 1.93750 1.84872 1.97658 1.86931 1.91486 1.91273 2.09750 2.11170 2.07378 2.11147 2.08146 2.09020 2.11225 2.09120 2.07974 2.07212 2.12169 2.08938 2.07115 2.12157 2.09041 2.12553 2.07844 2.07919 3.13981 3.14095 3.12785 3.22826 3.22760 3.15851 3.14800 3.12450 3.13560 3.13652 -1.16730 2.72792 -2.72477 1.17045 1.21001 -1.17796 -2.72680 1.16803 -1.16915 2.72568 1.17580 -1.21256 -1.16808 2.72966 -2.72932 1.16842 1.19627 -1.18918 1.33171 -0.23777 2.90889 -1.80390 -2.83605 1.87765 -1.25887 0.31153 -0.75519 -2.32466 0.82200 2.39240 1.17888 -2.70978 2.71451 -1.17415 -1.19096 1.20357 2.71097 -1.17810 1.17531 -2.71376 -1.19538 1.19873 1.17628 -2.71075 2.71112 -1.17592 -1.20489 1.19126 3.13293 -1.09769 1.01542 1.03952 3.09208 -1.07799 -1.04907 1.00350 3.11660 2.98387 0.89193 -1.19499 0.89519 2.91846 -1.26791 -0.58733 2.57600 -2.76276 0.40057 1.47261 -1.64724 -3.11642 0.03681 0.00390 -3.12605 3.10814 -0.03596 -0.01201 3.12709 0.00538 -3.13711 3.13527 -0.00722 0.01055 3.14152 -3.12856 0.00241 -0.00693 3.14038 3.13554 -0.00033 -0.00092 3.13495 -3.13209 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 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 -0.00002 -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 3.45498 2.90088 2.90121 2.90737 3.42514 2.94225 2.94213 2.93542 2.83084 2.07388 2.07579 2.07591 2.07398 2.07488 2.07500 3.05772 3.05361 3.05811 3.04607 3.05399 2.09075 2.09214 2.65341 2.65151 2.09069 2.08108 2.86525 2.64468 2.64093 2.63196 2.06407 2.63546 2.06582 2.62672 2.06223 2.62428 2.06204 2.52933 1.56106 1.55752 2.20378 1.55734 2.19908 2.18152 1.53355 1.53435 2.21685 1.53432 2.20715 2.21202 2.03348 2.03253 2.03461 2.03656 1.96639 2.03358 2.03280 2.03567 2.03524 1.96635 2.03241 2.03232 2.03641 2.03676 1.96585 1.60070 1.63044 1.59716 1.62756 1.56770 1.57639 1.52715 1.52822 1.56276 1.52744 1.56890 1.52789 1.90248 1.91813 1.89062 1.87663 1.94361 1.93229 1.99354 1.93750 1.84872 1.97658 1.86931 1.91486 1.91273 2.09750 2.11170 2.07379 2.11147 2.08146 2.09020 2.11225 2.09120 2.07974 2.07212 2.12169 2.08938 2.07115 2.12157 2.09041 2.12553 2.07844 2.07919 3.13981 3.14094 3.12785 3.22826 3.22760 3.15851 3.14800 3.12450 3.13560 3.13652 -1.16730 2.72792 -2.72477 1.17045 1.21001 -1.17796 -2.72680 1.16803 -1.16914 2.72568 1.17580 -1.21256 -1.16808 2.72966 -2.72932 1.16842 1.19627 -1.18918 1.33172 -0.23776 2.90891 -1.80388 -2.83604 1.87767 -1.25885 0.31154 -0.75517 -2.32465 0.82201 2.39241 1.17888 -2.70978 2.71451 -1.17415 -1.19096 1.20357 2.71097 -1.17810 1.17531 -2.71376 -1.19538 1.19874 1.17628 -2.71075 2.71112 -1.17592 -1.20489 1.19125 3.13293 -1.09769 1.01542 1.03952 3.09208 -1.07799 -1.04907 1.00350 3.11660 2.98385 0.89192 -1.19500 0.89519 2.91846 -1.26792 -0.58733 2.57600 -2.76276 0.40057 1.47261 -1.64725 -3.11642 0.03681 0.00390 -3.12605 3.10814 -0.03596 -0.01201 3.12709 0.00538 -3.13711 3.13527 -0.00722 0.01055 3.14152 -3.12856 0.00241 -0.00693 3.14038 3.13554 -0.00033 -0.00092 3.13495 -3.13209 0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000058 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.868190e-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 1.5353 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 89.4424 89.2396 126.2671 89.2291 125.998 124.9919 87.8662 87.9117 127.0162 87.9099 126.4606 126.7395 116.5096 116.4556 116.5748 116.6865 112.6661 116.5157 116.4707 116.6354 116.6109 112.6634 116.4486 116.4435 116.6775 116.6977 112.6348 91.7135 93.4174 91.5106 93.2523 89.8225 90.3207 87.4993 87.5603 89.5396 87.5161 89.8913 87.5414 109.0043 109.9008 108.3246 107.5229 111.3608 110.7119 114.2214 111.0104 105.924 113.2496 107.1033 109.7132 109.5915 120.1777 120.9917 118.8191 120.9781 119.2589 119.7597 121.0228 119.8167 119.1604 118.7236 121.5638 119.7125 118.6682 121.5572 119.7719 121.784 119.0861 119.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.963 179.2128 184.9658 184.9281 180.9691 180.3673 179.0206 179.6569 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 -66.8814 156.298 -156.1178 67.0617 69.3285 -67.4921 -156.2341 66.9232 -66.9871 156.1702 67.3683 -69.4744 -66.9261 156.3978 -156.3786 66.9453 68.5413 -68.1348 76.3012 -13.6232 166.6673 -103.3557 -162.4939 107.5816 -72.1278 17.8492 -43.2689 -133.1934 47.0972 137.0742 67.5448 -155.2589 155.5297 -67.274 -68.2369 68.9594 155.3274 -67.5 67.3406 -155.4868 -68.4902 68.6824 67.3962 -155.3146 155.3358 -67.375 -69.0353 68.2539 179.5035 -62.8932 58.179 59.56 177.1633 -61.7645 -60.1073 57.496 178.5682 170.9631 51.1039 -68.4678 51.2907 167.2156 -72.6461 -33.6517 147.5938 -158.2946 22.9509 84.3743 -94.3802 -178.5578 2.1093 0.2235 -179.1094 178.083 -2.0601 -0.688 179.1688 0.3081 -179.7434 179.6377 -0.4138 0.6044 179.9958 -179.2534 0.1379 -0.3972 179.9304 179.6533 -0.0191 -0.0529 179.6194 -179.4553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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3.408459 4.974371 2.150975 0.000000 8.909105 7.260935 8.626580 8.803845 9.177038 7.707007 7.449262 7.843504 8.197535 8.746634 7.987977 10.599972 11.118679 11.189116 10.366821 12.131436 10.449639 5.984119 5.229022 6.282452 5.787168 4.709460 4.742006 5.171856 3.426417 3.882129 2.174518 3.408981 4.974345 1.091186 2.498483 2.150365 4.295539 0.000000 8.737218 7.420405 8.814699 8.930148 9.596284 7.336648 6.815279 7.370596 8.264881 9.058892 7.866286 10.198624 11.005689 10.955214 9.772807 11.581128 9.727493 6.520498 5.655293 7.180113 6.327940 5.635545 6.109271 6.076708 4.119662 3.614042 3.614682 2.352108 4.501982 2.351506 4.497649 1.338464 2.591069 2.591600 0.000000 0.7092383 0.1007306 0.0945556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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= 5.71D-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 7.27D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.09D-09 4.97D-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= 2.82D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000 159.445 7.639 187.313 -21.399 8.710 168.407 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 0.000041411 0.000025516 0.000002292 -0.000021647 -0.000002983 -0.000001024 0.000001616 -0.000015931 -0.000017878 -0.000003048 -0.000005288 0.000008092 0.000003397 0.000005016 0.000000776 -0.000016558 0.000004560 0.000017396 0.000007089 0.000001895 -0.000002550 -0.000000384 -0.000002229 0.000003440 -0.000015818 0.000000706 -0.000014912 0.000008985 0.000002628 0.000002556 0.000008871 0.000002644 0.000004112 0.000137358 0.000116694 -0.000023398 -0.000032582 -0.000025089 -0.000015969 -0.000014542 -0.000045765 0.000004141 -0.000042312 -0.000007996 0.000004408 -0.000033008 -0.000026767 0.000005207 -0.000030078 -0.000024214 0.000029715 -0.000024558 0.000017823 -0.000044017 -0.000000814 -0.000011365 -0.000000856 -0.000005304 0.000000184 0.000013819 0.000009281 -0.000024717 0.000029413 0.000024115 0.000012862 -0.000024996 -0.000006482 -0.000001980 0.000014148 0.000004062 0.000005948 0.000001853 -0.000000404 -0.000008198 0.000005531 0.000003050 -0.000012217 -0.000003508 0.000017638 -0.000000593 -0.000017932 -0.000007995 0.000013415 0.000018997 -0.000007547 0.000005096 0.000003149 -0.000002680 0.000015378 0.000010751 -0.000002141 0.000001183 0.000001758 0.000012463 -0.000053469 -0.000036872 -0.000004206 -0.000006151 -0.000000460 0.000004730 -0.000000085 -0.000007180 -0.000011958 0.000043489 0.000030001 0.000137358 0.000024716 7 -1574.74526327 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT6297.300S 2026-02-27T19:29:46.000 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 -0.258168 -0.317713 0.189236 0.186993 0.194497 1.476093 -0.331164 -0.333474 -0.330918 -0.312218 -0.333115 0.380082 -0.422594 0.394383 -0.163684 0.010475 0.004014 -0.047090 -0.050035 0.285847 -0.221446 -0.00000 -24.84737 -24.83075 -19.27166 -10.38895 -10.36606 -10.35442 -10.35298 -10.33984 -10.32430 -10.32242 -10.32226 -10.31604 -10.31437 -10.31377 -10.31308 -10.31299 -8.38495 -6.34116 -6.34116 -6.33534 -1.43478 -1.32861 -1.32849 -1.31826 -1.30189 -1.28182 -1.14594 -1.05619 -0.96698 -0.91259 -0.87529 -0.85494 -0.83233 -0.78759 -0.78650 -0.77035 -0.74697 -0.72169 -0.71935 -0.71932 -0.68908 -0.64798 -0.64404 -0.64158 -0.61663 -0.60600 -0.60359 -0.60190 -0.59418 -0.58091 -0.58007 -0.56950 -0.56723 -0.56160 -0.55683 -0.54394 -0.53647 -0.53360 -0.53334 -0.53061 -0.52521 -0.51926 -0.50868 -0.50770 -0.50422 -0.49584 -0.49288 -0.47114 -0.45639 -0.45265 -0.43901 -0.43670 -0.43473 -0.42530 -0.41674 -0.41448 -0.39695 -0.35559 -0.34715 -0.32435 0.03580 0.04549 0.05659 0.13561 0.14674 0.14942 0.15432 0.15870 0.17739 0.17961 0.18693 0.19138 0.19930 0.20036 0.20607 0.21181 0.21783 0.22577 0.22811 0.23358 0.23629 0.24252 0.24309 0.25584 0.26658 0.28315 0.29295 0.30125 0.31042 0.31329 0.33128 0.35323 0.37659 0.38589 0.39159 0.41802 0.43282 0.47961 0.48419 0.49557 0.50568 0.50839 0.50949 0.51313 0.51973 0.53238 0.54333 0.54903 0.55241 0.55878 0.57891 0.58400 0.60132 0.60502 0.61402 0.62370 0.63984 0.64212 0.64604 0.65947 0.66738 0.67912 0.68419 0.69087 0.69499 0.69877 0.69996 0.71156 0.71634 0.72378 0.72999 0.73089 0.74048 0.74550 0.75241 0.76499 0.76766 0.77153 0.77717 0.78025 0.78606 0.79022 0.79216 0.80210 0.81033 0.81368 0.83090 0.84303 0.84632 0.85537 0.87325 0.88848 0.90511 0.91073 0.92798 0.95631 0.95988 0.97595 0.99416 1.01171 1.02089 1.04733 1.06366 1.07483 1.14172 1.14435 1.15133 1.16211 1.16350 1.19644 1.21393 1.22060 1.22984 1.23214 1.24459 1.24828 1.25204 1.26881 1.27840 1.29160 1.30969 1.31468 1.31711 1.32932 1.33683 1.34848 1.35900 1.37732 1.38190 1.38724 1.39430 1.42445 1.49141 1.50217 1.51408 1.53492 1.54234 1.55583 1.56633 1.57162 1.58329 1.59031 1.59587 1.59801 1.60034 1.60729 1.62475 1.63088 1.66906 1.67858 1.68394 1.71912 1.72541 1.72837 1.74341 1.75082 1.76367 1.76993 1.78613 1.79836 1.80022 1.80591 1.81482 1.82232 1.82473 1.83096 1.85392 1.86706 1.87954 1.90582 1.91261 1.92276 1.94196 1.94598 1.95306 1.97289 1.98015 1.99019 1.99769 1.99910 2.01919 2.02427 2.03874 2.05161 2.05660 2.07641 2.08986 2.10696 2.11264 2.12216 2.12796 2.13508 2.14424 2.16599 2.18904 2.19798 2.20740 2.22209 2.25062 2.26748 2.26910 2.29980 2.33609 2.34232 2.34999 2.37303 2.37454 2.38318 2.39886 2.41372 2.42004 2.42562 2.43456 2.43911 2.45699 2.49931 2.51153 2.55077 2.55887 2.56659 2.61057 2.66516 2.68570 2.68693 2.70424 2.71019 2.72018 2.75543 2.78569 2.82085 2.83339 2.86154 2.87811 2.91805 2.92457 2.94108 2.95303 2.95486 2.96037 2.97864 3.00008 3.02885 3.04282 3.06000 3.06392 3.08500 3.08577 3.09388 3.10347 3.11167 3.11300 3.11650 3.12314 3.12404 3.12865 3.13254 3.14387 3.14961 3.15515 3.16152 3.16205 3.19195 3.21627 3.22817 3.25981 3.26597 3.26713 3.27001 3.30532 3.30654 3.32530 3.38868 3.40515 3.44464 3.54099 3.59555 3.61302 3.63401 3.63773 3.65864 3.77347 3.86288 3.97879 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 -0.258198 -0.317703 0.068399 0.060691 0.060099 0.063297 0.060235 0.063431 0.069646 0.062290 0.062510 1.476059 -0.331156 -0.333455 -0.330906 -0.312104 -0.333094 0.324488 0.030415 0.025141 -0.422577 0.304160 0.028151 0.062047 -0.163799 -0.024612 -0.031872 -0.093053 0.035198 -0.096367 0.035941 0.285842 0.045926 0.046297 -0.221366 -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 -0.258198 -0.317703 0.189189 0.186963 0.194446 1.476059 -0.331156 -0.333455 -0.330906 -0.312104 -0.333094 0.380044 -0.422577 0.394358 -0.163799 0.010586 0.004069 -0.047127 -0.050070 0.285842 -0.221366 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 159.379 7.591 187.339 -21.397 8.665 168.435 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3672 -2.8939 2.2194 5.6897 -134.8508 -141.7571 -125.3899 -7.7547 -6.4077 -9.9128 -0.8515 -7.7579 8.6093 -7.7547 -6.4077 -9.9128 -173.3767 271.5006 80.5621 -70.3378 15.3828 33.8140 -21.0889 99.1317 76.7885 20.1746 -4785.8945 -6835.2477 -1446.1959 -2164.6204 -639.0484 -2151.8733 -1386.5198 -608.8996 -1073.5009 -1816.5433 -1067.3267 -1480.4500 -418.7672 -320.0412 -790.5193 0 -1574.7452633 7.413E-9 1.73E-7 -0.6330539,-5.7677808,6.4008347,-5.765404,-4.7639976,-7.3699243 C01 [X(C13H14F6O1S1)] -1.7181764 -1.1385439 0.8731604 0.|0.|0.|0.|0.|0. -0.000000078 0.000000146 0.000000061 -0.000000131 -0.000000075 0.000000055 -0.000000156 -0.000000034 0.000000145 -0.000000223 -0.000000024 0.000000208 -0.000000131 -0.000000109 0.000000185 -0.000000130 0.000000103 0.000000028 -0.000000035 0.000000187 -0.000000057 -0.000000193 0.000000137 0.000000032 -0.000000006 0.000000040 -0.000000068 0.000000042 -0.000000046 -0.000000003 0.000000068 0.000000090 -0.000000110 -0.000000220 0.000000133 0.000000123 -0.000000182 0.000000121 0.000000059 -0.000000346 0.000000165 0.000000232 -0.000000157 0.000000356 -0.000000100 -0.000000284 0.000000362 0.000000079 -0.000000275 0.000000344 0.000000011 0.000000137 -0.000000105 0.000000071 0.000000097 -0.000000039 -0.000000050 0.000000094 -0.000000204 0.000000011 -0.000000086 -0.000000097 0.000000119 0.000000114 -0.000000321 0.000000088 0.000000159 -0.000000328 0.000000092 -0.000000017 -0.000000276 0.000000123 0.000000221 -0.000000052 -0.000000198 -0.000000079 0.000000118 0.000000196 0.000000149 -0.000000401 -0.000000029 0.000000138 0.000000114 -0.000000162 -0.000000035 -0.000000051 -0.000000053 0.000000207 0.000000035 0.000000012 0.000000277 -0.000000329 -0.000000052 0.000000351 0.000000004 -0.000000345 0.000000098 0.000000212 -0.000000214 0.000000363 -0.000000204 -0.000000231 0.000000249 0.000000027 -0.000000256 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:1.6271,1.0796,.5995;.228,-.0789,.8071;.1994,1.4643,1.0119;-.3809,2.0455,.284;.0673,1.8229,2.0417;1.0499,.1673,-.4921;1.6916,-.6568,-.8324;.526,.6643,-1.3185;1.572,-.1002,1.5855;1.5279,.1557,2.6523;2.2478,-.941,1.3802;3.0301,2.2113,.4101;3.2212,2.3202,2.0132;2.0953,3.529,.4371;4.0747,.9763,.3603;4.2969,3.1971,.2631;2.9418,2.1976,-1.2035;-.9167,-1.0316,.9692;-.5674,-2.0564,.7418;-1.2672,-1.0242,2.0194;-1.9459,-.6372,.0994;-3.0013,-1.5567,.002;-3.375,-1.8391,1.0043;-3.8185,-1.0254,-.5106;-2.6377,-2.8046,-.7787;-1.7454,-2.7267,-1.854;-3.2015,-4.0428,-.4594;-1.4228,-3.857,-2.6011;-1.2892,-1.7654,-2.1006;-2.898,-5.1837,-1.2019;-3.89,-4.125,.3858;-2.01,-5.0708,-2.2637;-.7251,-3.808,-3.4388;-3.3331,-6.1548,-.9604;-1.7062,-6.1614,-2.9777; Gaussian 16 GINC-EXP-1-45 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:1.6271,1.0796,.5995;.228,-.0789,.8071;.1994,1.4643,1.0119;-.3809,2.0455,.284;.0673,1.8229,2.0417;1.0499,.1673,-.4921;1.6916,-.6568,-.8324;.526,.6643,-1.3185;1.572,-.1002,1.5855;1.5279,.1557,2.6523;2.2478,-.941,1.3802;3.0301,2.2113,.4101;3.2212,2.3202,2.0132;2.0953,3.529,.4371;4.0747,.9763,.3603;4.2969,3.1971,.2631;2.9418,2.1976,-1.2035;-.9167,-1.0316,.9692;-.5674,-2.0564,.7418;-1.2672,-1.0242,2.0194;-1.9459,-.6372,.0994;-3.0013,-1.5567,.002;-3.375,-1.8391,1.0043;-3.8185,-1.0254,-.5106;-2.6377,-2.8046,-.7787;-1.7454,-2.7267,-1.854;-3.2015,-4.0428,-.4594;-1.4228,-3.857,-2.6011;-1.2892,-1.7654,-2.1006;-2.898,-5.1837,-1.2019;-3.89,-4.125,.3858;-2.01,-5.0708,-2.2637;-.7251,-3.808,-3.4388;-3.3331,-6.1548,-.9604;-1.7062,-6.1614,-2.9777; 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 1.5353 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 89.4424 89.2396 126.2671 89.2291 125.998 124.9919 87.8662 87.9117 127.0162 87.9099 126.4606 126.7395 116.5096 116.4556 116.5748 116.6865 112.6661 116.5157 116.4707 116.6354 116.6109 112.6634 116.4486 116.4435 116.6775 116.6977 112.6348 91.7135 93.4174 91.5106 93.2523 89.8225 90.3207 87.4993 87.5603 89.5396 87.5161 89.8913 87.5414 109.0043 109.9008 108.3246 107.5229 111.3608 110.7119 114.2214 111.0104 105.924 113.2496 107.1033 109.7132 109.5915 120.1777 120.9917 118.8191 120.9781 119.2589 119.7597 121.0228 119.8167 119.1604 118.7236 121.5638 119.7125 118.6682 121.5572 119.7719 121.784 119.0861 119.1291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.8978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.963 179.2128 184.9658 184.9281 180.9691 180.3673 179.0206 179.6569 179.7094 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 -66.8814 156.298 -156.1178 67.0617 69.3285 -67.4921 -156.2341 66.9232 -66.9871 156.1702 67.3683 -69.4744 -66.9261 156.3978 -156.3786 66.9453 68.5413 -68.1348 76.3012 -13.6232 166.6673 -103.3557 -162.4939 107.5816 -72.1278 17.8492 -43.2689 -133.1934 47.0972 137.0742 67.5448 -155.2589 155.5297 -67.274 -68.2369 68.9594 155.3274 -67.5 67.3406 -155.4868 -68.4902 68.6824 67.3962 -155.3146 155.3358 -67.375 -69.0353 68.2539 179.5035 -62.8932 58.179 59.56 177.1633 -61.7645 -60.1073 57.496 178.5682 170.9631 51.1039 -68.4678 51.2907 167.2156 -72.6461 -33.6517 147.5938 -158.2946 22.9509 84.3743 -94.3802 -178.5578 2.1093 0.2235 -179.1094 178.083 -2.0601 -0.688 179.1688 0.3081 -179.7434 179.6377 -0.4138 0.6044 179.9958 -179.2534 0.1379 -0.3972 179.9304 179.6533 -0.0191 -0.0529 179.6194 -179.4553 0.217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00116 0.00251 0.00475 0.01338 0.01642 0.01666 0.01736 0.01848 0.01864 0.02056 0.02096 0.02135 0.02364 0.02606 0.02660 0.02728 0.02751 0.02793 0.03045 0.03253 0.03262 0.03277 0.03501 0.03561 0.04567 0.04600 0.04712 0.04839 0.04842 0.04893 0.05978 0.06306 0.07410 0.10263 0.10309 0.10340 0.10427 0.10792 0.10877 0.11591 0.11676 0.12317 0.12963 0.13607 0.13943 0.13974 0.14279 0.15369 0.15469 0.16967 0.17081 0.17607 0.17935 0.18895 0.19132 0.19507 0.19823 0.20162 0.22219 0.22478 0.23620 0.24133 0.24393 0.24579 0.25509 0.27832 0.29015 0.30641 0.31781 0.32033 0.32173 0.32230 0.32345 0.32653 0.32907 0.33137 0.33962 0.34767 0.34960 0.34987 0.35093 0.35179 0.35393 0.36242 0.36699 0.36805 0.36850 0.39195 0.40198 0.40428 0.40554 0.40735 0.43178 0.44236 0.46520 0.49591 0.49801 0.53703 Angle between quadratic step and forces= 82.66 degrees. 1 2 0.00008906 0.00000001 0.00000001 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 3.45497 2.90088 2.90121 2.90737 3.42514 2.94225 2.94213 2.93542 2.83084 2.07388 2.07579 2.07591 2.07398 2.07488 2.07500 3.05772 3.05361 3.05811 3.04607 3.05399 2.09075 2.09214 2.65341 2.65151 2.09069 2.08108 2.86525 2.64468 2.64093 2.63196 2.06407 2.63546 2.06582 2.62672 2.06223 2.62428 2.06204 2.52933 1.56106 1.55752 2.20378 1.55734 2.19908 2.18152 1.53355 1.53435 2.21685 1.53432 2.20715 2.21202 2.03348 2.03253 2.03461 2.03656 1.96639 2.03358 2.03280 2.03567 2.03524 1.96635 2.03241 2.03232 2.03641 2.03676 1.96585 1.60070 1.63044 1.59716 1.62756 1.56770 1.57639 1.52715 1.52822 1.56276 1.52744 1.56890 1.52789 1.90248 1.91813 1.89062 1.87663 1.94361 1.93229 1.99354 1.93750 1.84872 1.97658 1.86931 1.91486 1.91273 2.09750 2.11170 2.07378 2.11147 2.08146 2.09020 2.11225 2.09120 2.07974 2.07212 2.12169 2.08938 2.07115 2.12157 2.09041 2.12553 2.07844 2.07919 3.13981 3.14095 3.12785 3.22826 3.22760 3.15851 3.14800 3.12450 3.13560 3.13652 -1.16730 2.72792 -2.72477 1.17045 1.21001 -1.17796 -2.72680 1.16803 -1.16915 2.72568 1.17580 -1.21256 -1.16808 2.72966 -2.72932 1.16842 1.19627 -1.18918 1.33171 -0.23777 2.90889 -1.80390 -2.83605 1.87765 -1.25887 0.31153 -0.75519 -2.32466 0.82200 2.39240 1.17888 -2.70978 2.71451 -1.17415 -1.19096 1.20357 2.71097 -1.17810 1.17531 -2.71376 -1.19538 1.19873 1.17628 -2.71075 2.71112 -1.17592 -1.20489 1.19126 3.13293 -1.09769 1.01542 1.03952 3.09208 -1.07799 -1.04907 1.00350 3.11660 2.98387 0.89193 -1.19499 0.89519 2.91846 -1.26791 -0.58733 2.57600 -2.76276 0.40057 1.47261 -1.64724 -3.11642 0.03681 0.00390 -3.12605 3.10814 -0.03596 -0.01201 3.12709 0.00538 -3.13711 3.13527 -0.00722 0.01055 3.14152 -3.12856 0.00241 -0.00693 3.14038 3.13554 -0.00033 -0.00092 3.13495 -3.13209 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 0.00002 0.00002 0.00021 0.00021 0.00021 0.00021 0.00020 0.00021 0.00020 0.00021 0.00019 0.00019 0.00019 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -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 0.00002 0.00002 0.00021 0.00021 0.00021 0.00021 0.00020 0.00021 0.00020 0.00021 0.00019 0.00019 0.00019 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -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 3.45498 2.90088 2.90121 2.90737 3.42514 2.94225 2.94213 2.93542 2.83084 2.07388 2.07579 2.07591 2.07398 2.07488 2.07500 3.05772 3.05361 3.05811 3.04607 3.05399 2.09075 2.09214 2.65341 2.65151 2.09069 2.08108 2.86525 2.64468 2.64093 2.63196 2.06407 2.63546 2.06582 2.62672 2.06223 2.62428 2.06204 2.52933 1.56106 1.55753 2.20379 1.55734 2.19907 2.18152 1.53355 1.53435 2.21685 1.53432 2.20715 2.21202 2.03348 2.03253 2.03461 2.03656 1.96639 2.03358 2.03280 2.03567 2.03524 1.96635 2.03241 2.03232 2.03641 2.03676 1.96585 1.60071 1.63045 1.59715 1.62755 1.56769 1.57639 1.52715 1.52822 1.56276 1.52744 1.56890 1.52789 1.90248 1.91813 1.89062 1.87663 1.94361 1.93229 1.99354 1.93750 1.84872 1.97658 1.86931 1.91486 1.91273 2.09750 2.11170 2.07379 2.11147 2.08146 2.09020 2.11225 2.09120 2.07974 2.07212 2.12169 2.08938 2.07115 2.12157 2.09041 2.12553 2.07844 2.07919 3.13979 3.14095 3.12786 3.22826 3.22760 3.15851 3.14800 3.12449 3.13560 3.13652 -1.16730 2.72791 -2.72477 1.17045 1.21000 -1.17797 -2.72680 1.16803 -1.16914 2.72568 1.17579 -1.21256 -1.16808 2.72966 -2.72932 1.16842 1.19629 -1.18916 1.33191 -0.23756 2.90910 -1.80369 -2.83585 1.87786 -1.25866 0.31173 -0.75500 -2.32447 0.82219 2.39259 1.17888 -2.70978 2.71450 -1.17415 -1.19096 1.20357 2.71097 -1.17810 1.17531 -2.71376 -1.19538 1.19873 1.17629 -2.71075 2.71112 -1.17592 -1.20489 1.19126 3.13291 -1.09771 1.01540 1.03950 3.09207 -1.07801 -1.04909 1.00348 3.11659 2.98383 0.89189 -1.19503 0.89518 2.91845 -1.26793 -0.58732 2.57601 -2.76275 0.40058 1.47262 -1.64724 -3.11642 0.03681 0.00390 -3.12605 3.10813 -0.03596 -0.01201 3.12709 0.00538 -3.13711 3.13527 -0.00722 0.01055 3.14152 -3.12856 0.00241 -0.00693 3.14038 3.13554 -0.00033 -0.00092 3.13495 -3.13209 0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000548 0.000089 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -2.273128e-11 def2SVP (5D, 7F) 35 35 35 1.00e+00 60 F 0.000000 1.828294 0.000000 1.535081 1.556972 0.000000 2.250503 2.270986 1.097448 0.000000 2.250672 2.273096 1.098460 1.827597 0.000000 1.535253 1.556907 2.160464 2.485428 3.182267 0.000000 2.251580 2.272489 3.182357 3.583909 4.128940 1.098523 0.000000 2.250245 2.271393 2.485434 2.301781 3.583838 1.097501 1.827665 0.000000 1.538516 1.553357 2.158893 3.179932 2.484074 2.158813 2.484037 3.179915 0.000000 2.253302 2.269353 2.483639 3.581067 2.299075 3.180556 3.581961 4.126745 1.097981 0.000000 2.253290 2.269637 3.180706 4.126835 3.582049 2.483640 2.299056 3.581114 1.098041 1.827360 0.000000 1.812504 3.640686 2.988884 3.417438 3.404638 2.985502 3.400209 3.413484 2.974974 3.392551 3.389670 0.000000 2.465507 4.021151 3.296475 4.005143 3.193037 3.952943 4.393094 4.594131 2.959854 2.821421 3.461670 1.618074 0.000000 2.499096 4.079333 2.861498 2.890705 3.098167 3.641119 4.392724 3.708306 3.842378 4.075324 4.570958 1.615901 2.283221 0.000000 2.461433 4.013758 3.959915 4.582773 4.427560 3.245056 3.125469 3.938142 2.987162 3.523144 2.837891 1.618281 2.294844 3.231181 0.000000 3.424209 5.252101 4.511480 4.817600 4.789770 4.504832 4.779186 4.810052 4.477266 4.756632 4.750860 1.611910 2.233567 2.233302 2.234053 0.000000 2.495861 4.073042 3.600930 3.643680 4.351421 2.864889 3.138197 2.863598 3.864537 4.586471 4.124058 1.616102 3.231126 2.276171 2.284885 2.233058 0.000000 3.326297 1.498018 2.734334 3.197624 3.204102 2.727640 3.192107 3.192336 2.727791 3.196648 3.192288 5.138662 5.426405 5.491281 5.414406 6.749953 5.480506 0.000000 3.830216 2.132498 3.613355 4.131599 4.140266 3.013793 3.088728 3.583681 3.019261 3.596432 3.094670 5.591568 5.926597 6.195184 5.558042 7.175696 5.847680 1.106380 0.000000 3.849521 2.144486 3.059161 3.635946 3.144417 3.618831 4.125801 4.148260 3.017163 3.099307 3.573568 5.614731 5.597389 5.877253 5.940550 7.201635 6.203435 1.107112 1.785320 0.000000 3.995451 2.353347 3.138619 3.111235 3.725250 3.157825 3.755042 3.132821 3.856531 4.383365 4.395423 5.742054 6.253604 5.814005 6.238504 7.328137 5.798532 1.404124 2.080224 2.072881 0.000000 5.359894 3.641417 4.515525 4.463297 4.999774 4.430365 4.850711 4.372430 5.054098 5.519988 5.461773 7.123326 7.602228 7.213088 7.524192 8.713804 7.132159 2.357302 2.592459 2.712978 1.403118 0.000000 5.805485 4.014822 4.867098 4.957150 5.131853 5.083762 5.517450 5.184631 5.275893 5.543874 5.706468 7.601625 7.863064 7.685250 7.989952 9.207157 7.814820 2.587839 2.828236 2.477378 2.075060 1.106343 0.000000 5.942882 4.359593 4.965862 4.677465 5.452190 5.012426 5.531836 4.731054 5.857257 6.323248 6.354668 7.630719 8.192677 7.524256 8.189502 9.180903 7.521290 3.257381 3.633325 3.593004 2.007336 1.101258 1.775782 0.000000 5.930818 4.260995 5.429389 5.453930 6.056815 4.744748 4.833128 4.725864 5.533991 6.155314 5.657008 7.661371 8.269486 7.999643 7.787725 9.230122 7.505545 3.026674 2.675393 3.588443 2.438695 1.516223 2.157448 2.152087 0.000000 5.646302 4.240993 5.436854 5.404276 6.257857 4.247750 4.140173 4.116408 5.452859 6.271336 5.440020 7.232920 8.067989 7.689864 7.244878 8.722569 6.829440 3.395680 2.928271 4.257894 2.867379 2.528022 3.407790 2.999486 1.399505 0.000000 7.118700 5.392426 6.637704 6.750997 7.165717 5.983368 5.962148 6.065450 6.520204 7.048322 6.534565 8.871504 9.372991 9.284038 8.877316 10.448246 8.788453 4.040967 3.511027 4.358673 3.672525 2.536562 2.651218 3.080260 1.397520 2.407755 0.000000 6.626839 5.349246 6.633304 6.651923 7.485778 5.172676 4.802994 5.087701 6.372594 7.239274 6.150341 8.106748 9.000830 8.727004 7.896350 9.522550 7.593437 4.581088 3.892109 5.421933 4.234786 3.815674 4.569665 4.257651 2.430015 1.392774 2.790218 0.000000 4.887661 3.687904 4.725905 4.586274 5.645760 3.434242 3.423851 3.132113 4.954493 5.849566 5.030499 6.385480 7.345664 6.776860 6.507259 7.837016 5.866124 3.178229 2.947013 4.186149 2.558120 2.719492 3.741148 3.077834 2.155434 1.092260 3.396631 2.154776 0.000000 7.934089 6.313993 7.660935 7.797705 8.270796 6.687474 6.457055 6.777622 7.320709 7.934328 7.151696 9.613876 10.202402 10.175004 9.434183 11.142303 9.412015 5.087206 4.357677 5.507932 4.823966 3.823020 4.034988 4.314667 2.430434 2.791118 1.394626 2.427769 3.883345 0.000000 7.587551 5.788410 6.953730 7.099155 7.333415 6.602751 6.683293 6.733684 6.889983 7.267437 6.985610 9.382779 9.734330 9.716474 9.458294 10.984235 9.443175 4.330148 3.930032 4.377471 4.003264 2.744673 2.423397 3.227295 2.160415 3.401580 1.093186 3.883340 4.302725 2.150759 0.000000 7.697641 6.273546 7.636631 7.732143 8.388967 6.319746 5.935838 6.341630 7.235648 8.000083 6.961495 9.251010 10.014178 9.904809 8.970869 10.701456 8.858556 5.287977 4.494501 5.938953 5.024470 4.297113 4.794439 4.765396 2.781200 2.394307 2.394103 1.390000 3.387017 1.388708 3.383553 0.000000 6.762302 5.730771 6.961314 6.945542 7.897506 5.257021 4.750110 5.105111 6.653423 7.608479 6.346674 8.071376 9.102258 8.764070 7.769177 9.380629 7.383034 5.213052 4.535422 6.150990 4.905423 4.699867 5.535304 5.087884 3.426575 2.172998 3.881318 1.091287 2.506241 3.408459 4.974371 2.150975 0.000000 8.909105 7.260935 8.626580 8.803845 9.177038 7.707007 7.449262 7.843504 8.197535 8.746634 7.987977 10.599972 11.118679 11.189116 10.366821 12.131436 10.449639 5.984119 5.229022 6.282452 5.787168 4.709460 4.742006 5.171856 3.426417 3.882129 2.174518 3.408981 4.974345 1.091186 2.498483 2.150365 4.295539 0.000000 8.737218 7.420405 8.814699 8.930148 9.596284 7.336648 6.815279 7.370596 8.264881 9.058892 7.866286 10.198624 11.005689 10.955214 9.772807 11.581128 9.727493 6.520498 5.655293 7.180113 6.327940 5.635545 6.109271 6.076708 4.119662 3.614042 3.614682 2.352108 4.501982 2.351506 4.497649 1.338464 2.591069 2.591600 0.000000 0.7092383 0.1007306 0.0945556 1 -1574.74526327 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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= 7.47D+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 6.14D-02. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.76D-03 6.45D-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 4.32D-05. 103 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 7.79D-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 1.26D-08. 1 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 7.29D-17 1.06D-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 195.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5454.700S 2026-02-27T19:35:32.000 -24.84737 -24.83075 -19.27166 -10.38895 -10.36606 -10.35442 -10.35298 -10.33984 -10.32430 -10.32242 -10.32226 -10.31604 -10.31437 -10.31377 -10.31308 -10.31299 -8.38495 -6.34116 -6.34116 -6.33534 -1.43478 -1.32861 -1.32849 -1.31826 -1.30189 -1.28182 -1.14594 -1.05619 -0.96698 -0.91259 -0.87529 -0.85494 -0.83233 -0.78759 -0.78650 -0.77035 -0.74697 -0.72169 -0.71935 -0.71932 -0.68908 -0.64798 -0.64404 -0.64158 -0.61663 -0.60600 -0.60359 -0.60190 -0.59418 -0.58091 -0.58007 -0.56950 -0.56723 -0.56160 -0.55683 -0.54394 -0.53647 -0.53360 -0.53334 -0.53061 -0.52521 -0.51926 -0.50868 -0.50770 -0.50422 -0.49584 -0.49288 -0.47114 -0.45639 -0.45265 -0.43901 -0.43670 -0.43473 -0.42530 -0.41674 -0.41448 -0.39695 -0.35559 -0.34715 -0.32435 0.03580 0.04549 0.05659 0.13561 0.14674 0.14942 0.15432 0.15870 0.17739 0.17961 0.18693 0.19138 0.19930 0.20036 0.20607 0.21181 0.21783 0.22577 0.22811 0.23358 0.23629 0.24252 0.24309 0.25584 0.26658 0.28315 0.29295 0.30125 0.31042 0.31329 0.33128 0.35323 0.37659 0.38589 0.39159 0.41802 0.43282 0.47961 0.48419 0.49557 0.50568 0.50839 0.50949 0.51313 0.51973 0.53238 0.54333 0.54903 0.55241 0.55878 0.57891 0.58400 0.60132 0.60502 0.61402 0.62370 0.63984 0.64212 0.64604 0.65947 0.66738 0.67912 0.68419 0.69087 0.69499 0.69877 0.69996 0.71156 0.71634 0.72378 0.72999 0.73089 0.74048 0.74550 0.75241 0.76499 0.76766 0.77153 0.77717 0.78025 0.78606 0.79022 0.79216 0.80210 0.81033 0.81368 0.83090 0.84303 0.84632 0.85537 0.87325 0.88848 0.90511 0.91073 0.92798 0.95631 0.95988 0.97595 0.99416 1.01171 1.02089 1.04733 1.06366 1.07483 1.14172 1.14435 1.15133 1.16211 1.16350 1.19644 1.21393 1.22060 1.22984 1.23214 1.24459 1.24828 1.25204 1.26881 1.27840 1.29160 1.30969 1.31468 1.31711 1.32932 1.33683 1.34848 1.35900 1.37732 1.38190 1.38724 1.39430 1.42445 1.49141 1.50217 1.51408 1.53492 1.54234 1.55583 1.56633 1.57162 1.58329 1.59031 1.59587 1.59801 1.60034 1.60729 1.62475 1.63088 1.66906 1.67858 1.68394 1.71912 1.72541 1.72837 1.74341 1.75082 1.76367 1.76993 1.78613 1.79836 1.80022 1.80591 1.81482 1.82232 1.82473 1.83096 1.85392 1.86706 1.87954 1.90582 1.91261 1.92276 1.94196 1.94598 1.95306 1.97289 1.98015 1.99019 1.99769 1.99910 2.01919 2.02427 2.03874 2.05161 2.05660 2.07641 2.08986 2.10696 2.11264 2.12216 2.12796 2.13508 2.14424 2.16599 2.18904 2.19798 2.20740 2.22209 2.25062 2.26748 2.26910 2.29980 2.33609 2.34232 2.34999 2.37303 2.37454 2.38318 2.39886 2.41372 2.42004 2.42562 2.43456 2.43911 2.45699 2.49931 2.51153 2.55077 2.55887 2.56659 2.61057 2.66516 2.68570 2.68693 2.70424 2.71019 2.72018 2.75543 2.78569 2.82085 2.83339 2.86154 2.87811 2.91805 2.92457 2.94108 2.95303 2.95486 2.96037 2.97864 3.00008 3.02885 3.04282 3.06000 3.06392 3.08500 3.08577 3.09388 3.10347 3.11167 3.11300 3.11650 3.12314 3.12404 3.12865 3.13254 3.14387 3.14961 3.15515 3.16152 3.16205 3.19195 3.21627 3.22817 3.25981 3.26597 3.26713 3.27001 3.30532 3.30654 3.32530 3.38868 3.40515 3.44464 3.54099 3.59555 3.61302 3.63401 3.63773 3.65864 3.77347 3.86288 3.97879 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 -0.258198 -0.317703 0.068399 0.060691 0.060099 0.063297 0.060235 0.063431 0.069646 0.062290 0.062510 1.476059 -0.331156 -0.333455 -0.330907 -0.312104 -0.333094 0.324487 0.030415 0.025141 -0.422577 0.304160 0.028151 0.062047 -0.163799 -0.024612 -0.031872 -0.093053 0.035198 -0.096367 0.035941 0.285842 0.045926 0.046297 -0.221366 -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 -0.258198 -0.317703 0.189189 0.186963 0.194446 1.476059 -0.331156 -0.333455 -0.330907 -0.312104 -0.333094 0.380043 -0.422577 0.394358 -0.163799 0.010586 0.004069 -0.047127 -0.050070 0.285842 -0.221366 0.00000 183.555 19.312 215.253 -24.687 14.510 186.206 159.379 7.591 187.339 -21.397 8.665 168.435 -3.5895 -0.0013 0.0016 0.0024 3.7865 5.3099 8.4064 13.5533 24.4610 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 5.3383 13.2138 24.1787 39.1880 64.9060 76.3338 128.7562 154.7531 169.1880 222.4859 249.1853 266.6052 299.5068 334.2816 337.2118 344.5326 362.0007 385.6051 420.6748 432.7103 435.5424 436.7151 457.6260 459.9403 517.8059 547.8785 550.0722 566.0314 571.4782 585.2262 604.0765 621.4176 648.8083 661.0145 720.5128 735.2299 775.9640 812.0824 832.8899 850.1894 857.1579 861.1727 873.3236 895.1280 895.7210 933.2669 965.3945 973.8402 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