Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 23-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 348.6516031999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4775,3.4288,-3.6131;-.0015,-.509,-.5579;-4.1285,1.6263,1.1553;-6.504,4.8885,.1152;-6.3034,3.1144,1.4044;-3.4271,3.4221,-2.3984;.7909,.9183,-2.7707;3.4928,1.7352,-4.3896;-3.4459,3.9124,-3.7636;-3.3059,2.9296,-4.9492;-4.6729,3.5223,-4.6248;-2.4568,2.5688,-1.8966;3.0536,.7179,-3.422;2.1019,1.3026,-2.3518;2.2093,-.3664,-4.1198;.7622,.1326,-3.9624;-.3541,1.2602,-2.0914;-4.4806,3.8247,-1.6202;-1.1727,2.3469,-2.4939;-2.7454,1.8658,-.6827;-4.7508,3.2609,-.356;-.7276,.5008,-.9651;-3.8906,2.2228,.0753;-1.8804,.8342,-.2409;-5.8595,3.7322,.4101;3.8415,2.5431,-3.8938;4.2263,1.3537,-4.9697;2.7121,2.0074,-4.9697;-2.9293,4.8138,-3.4339;-2.8197,3.3299,-5.8389;-3.1727,1.8818,-4.6802;-5.3815,2.8398,-4.1556;-5.0285,4.288,-5.3143;3.9959,.3583,-3.0085;2.1364,2.3907,-2.4049;2.2835,.7971,-1.4033;2.4553,-.3525,-5.1816;2.3096,-1.2897,-3.5493;.1127,-.7193,-3.7611;.5302,.8133,-4.7815;-5.1198,4.6134,-2.0169;-2.1063,.2863,.674; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 24 19 22 23 25 25 9 12 18 14 16 17 13 26 27 28 10 11 29 11 30 31 32 33 19 20 14 15 34 35 36 16 37 38 39 40 19 22 21 41 23 24 23 25 24 42 1.7049 1.3087 1.2565 1.3563 1.2519 1.4508 1.3861 1.3702 1.4289 1.4277 1.3746 1.4711 1.01 1.01 1.01 1.5463 1.5489 1.09 1.5248 1.09 1.09 1.09 1.09 1.4334 1.4322 1.5468 1.5413 1.09 1.09 1.09 1.5388 1.09 1.09 1.09 1.09 1.4188 1.4088 1.4103 1.09 1.419 1.4169 1.4156 1.4277 1.4016 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 12 14 14 16 13 13 13 26 26 27 6 6 6 10 11 9 9 11 11 30 9 9 10 10 32 6 6 19 8 8 8 14 14 15 7 7 7 13 13 35 13 13 13 16 16 37 7 7 7 15 15 39 7 7 19 6 6 21 1 1 12 12 12 23 18 18 23 2 2 17 3 3 20 20 20 22 4 4 5 6 6 6 7 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115.9123 121.1472 119.4693 119.9101 120.6163 116.7344 119.8608 123.3994 121.1724 118.6261 120.1903 119.5103 119.6693 120.8064 120.9443 120.0749 118.9809 115.1456 122.2601 122.5935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 18 18 18 9 9 18 18 9 9 12 12 16 16 16 17 17 17 14 14 14 17 17 17 14 14 16 16 26 26 26 27 27 27 28 28 28 6 6 29 29 6 6 29 29 30 30 31 31 6 6 20 20 6 6 19 19 8 8 8 15 15 15 34 34 34 8 8 8 14 14 14 34 34 34 13 13 13 37 37 37 38 38 38 7 7 22 22 7 7 19 19 6 6 41 41 12 12 24 24 12 12 23 23 18 18 25 25 18 18 23 23 2 2 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 9 9 9 9 9 9 12 12 12 12 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 24 24 24 24 10 11 29 10 11 29 19 20 19 20 21 41 21 41 13 35 36 13 35 36 15 39 40 15 39 40 19 22 19 22 14 15 34 14 15 34 14 15 34 30 31 30 31 32 33 32 33 32 33 32 33 1 17 1 17 23 24 23 24 7 35 36 7 35 36 7 35 36 16 37 38 16 37 38 16 37 38 7 39 40 7 39 40 7 39 40 1 12 1 12 2 24 2 24 23 25 23 25 3 21 3 21 22 42 22 42 3 20 3 20 4 5 4 5 20 42 20 42 50.1312 118.2082 -95.1146 -127.6369 -59.5599 87.1173 18.2044 -162.596 -164.1499 15.0497 168.4678 -11.533 -9.3734 170.6258 1.2652 116.7097 -114.1791 -179.125 -63.6805 65.4307 16.7525 132.0211 -98.5157 -162.8631 -47.5946 81.8687 99.2232 -81.154 -81.1971 98.4257 50.5075 166.1449 -71.3578 170.508 -73.8546 48.6426 -69.4925 46.1448 168.6421 -149.1339 -1.3853 -23.7015 124.0472 -4.9376 142.9155 -128.5071 19.346 147.3442 -0.0267 0.0264 -147.3445 19.2405 -166.347 -159.9639 14.4486 -10.4708 170.2859 168.7906 -10.4528 100.8909 -12.8358 -145.3827 -18.691 -132.4176 95.0355 -143.4708 102.8025 -29.7444 -92.4596 21.9764 153.1049 28.1655 142.6015 -86.27 152.1746 -93.3894 37.7392 -27.4532 -141.1037 86.1964 -141.9227 104.4268 -28.2732 87.0165 -26.6339 -159.3339 -14.3924 170.8328 165.9859 -8.7889 0.4317 179.1975 -179.9341 -1.1683 -1.2792 179.5399 178.7217 -0.4593 -178.4515 0.1841 0.7863 179.422 1.0003 -178.9998 -178.2342 1.7657 -175.7046 5.6619 3.4445 -175.189 -14.3744 165.9853 166.5018 -13.1385 -176.1703 3.8298 5.0327 -174.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00186 0.00320 0.00701 0.00801 0.00974 0.01096 0.01404 0.01691 0.01783 0.01817 0.01856 0.01910 0.01925 0.01951 0.01968 0.01991 0.02041 0.02193 0.02255 0.02437 0.02651 0.02705 0.02779 0.02834 0.03061 0.03440 0.03576 0.04065 0.04533 0.04653 0.04786 0.04817 0.05371 0.05578 0.05831 0.05901 0.06099 0.06827 0.07042 0.07329 0.07969 0.08353 0.08987 0.09389 0.10288 0.10517 0.10956 0.11775 0.13762 0.14018 0.14754 0.15841 0.15955 0.15992 0.16147 0.16406 0.17399 0.17526 0.19212 0.20936 0.22967 0.23148 0.23876 0.23963 0.24601 0.24701 0.24723 0.24904 0.25016 0.25049 0.25238 0.25863 0.26771 0.27440 0.28470 0.28745 0.29115 0.31402 0.33107 0.34314 0.34558 0.34707 0.34764 0.34787 0.34800 0.34811 0.34813 0.34821 0.34824 0.34839 0.34865 0.34892 0.34907 0.35178 0.35711 0.36831 0.37501 0.37911 0.38152 0.38852 0.39848 0.41152 0.42269 0.42864 0.43327 0.43716 0.44895 0.45600 0.45959 0.45999 0.46351 0.48629 0.49705 0.53115 0.56289 0.63811 0.74870 0.81691 0.82653 -7.63472505e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.32806 2.56136 2.34480 2.38982 2.37106 2.76092 2.64503 2.58840 2.77016 2.79837 2.65577 2.86960 1.93495 1.93404 1.94549 2.84261 2.85154 2.04867 2.84583 2.04980 2.05090 2.05005 2.05043 2.68518 2.67996 2.88724 2.90737 2.05713 2.06535 2.07273 2.93377 2.06520 2.06263 2.07423 2.06270 2.66030 2.66025 2.58264 2.04556 2.83158 2.64562 2.74553 2.92147 2.59106 2.04711 2.16269 2.03566 2.07365 1.87678 2.13592 2.08879 1.95044 1.95892 1.89511 1.87555 1.88433 1.89751 2.08512 2.06689 1.99313 2.05031 2.03956 2.04589 2.04735 2.08574 2.04418 2.00312 2.06442 2.03839 2.05041 2.07802 2.00056 2.17988 2.04949 2.05295 1.88007 1.91526 1.86680 1.79733 2.00294 1.99806 1.73941 1.94139 1.99886 1.99405 1.89673 1.89232 1.83022 1.96510 1.89109 1.96971 1.93709 1.87034 1.80264 1.94468 1.92413 1.93388 1.96761 1.89085 2.10359 2.13768 2.04120 2.22200 2.01300 2.04793 2.12428 2.02425 2.12904 2.14753 2.09558 2.03978 2.05719 2.02672 2.19807 2.06526 2.08079 2.13666 2.07344 2.21065 1.99897 2.09775 2.06602 2.11905 2.21935 2.00983 2.05401 0.98397 2.19957 -1.57473 -1.99516 -0.77956 1.72932 0.39594 -2.79171 -2.91141 0.18412 2.88542 -0.23114 -0.10237 3.06425 0.80060 2.91021 -1.21989 -2.95877 -0.84915 1.30393 -0.51605 1.56069 -2.62241 -3.05960 -0.98286 1.11723 2.49539 -0.60416 -1.33513 1.84850 1.22826 -3.11035 -0.93344 -2.94643 -1.00186 1.17505 -0.84829 1.09629 -3.00999 -2.48118 0.00992 0.05889 2.54999 -0.04186 2.45911 -2.53420 -0.03322 2.53529 -0.00808 -0.01595 -2.55932 0.23980 -3.01999 -2.85565 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0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 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 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 3.32806 2.56136 2.34480 2.38982 2.37106 2.76092 2.64503 2.58840 2.77016 2.79837 2.65576 2.86960 1.93495 1.93404 1.94549 2.84261 2.85154 2.04867 2.84583 2.04980 2.05090 2.05005 2.05043 2.68518 2.67996 2.88724 2.90737 2.05713 2.06535 2.07273 2.93377 2.06520 2.06263 2.07423 2.06270 2.66030 2.66025 2.58264 2.04556 2.83158 2.64562 2.74552 2.92147 2.59106 2.04712 2.16269 2.03566 2.07365 1.87678 2.13592 2.08879 1.95044 1.95892 1.89511 1.87555 1.88433 1.89752 2.08512 2.06689 1.99314 2.05031 2.03956 2.04588 2.04736 2.08574 2.04419 2.00311 2.06443 2.03839 2.05042 2.07802 2.00056 2.17988 2.04949 2.05294 1.88008 1.91526 1.86680 1.79733 2.00294 1.99806 1.73941 1.94139 1.99886 1.99405 1.89673 1.89232 1.83022 1.96510 1.89109 1.96970 1.93709 1.87035 1.80263 1.94468 1.92414 1.93389 1.96761 1.89085 2.10359 2.13768 2.04120 2.22200 2.01300 2.04793 2.12428 2.02425 2.12904 2.14753 2.09558 2.03978 2.05719 2.02672 2.19807 2.06526 2.08079 2.13666 2.07344 2.21065 1.99897 2.09775 2.06602 2.11905 2.21935 2.00983 2.05401 0.98398 2.19959 -1.57472 -1.99517 -0.77956 1.72931 0.39592 -2.79172 -2.91142 0.18412 2.88544 -0.23112 -0.10237 3.06425 0.80060 2.91022 -1.21988 -2.95876 -0.84914 1.30394 -0.51605 1.56069 -2.62241 -3.05961 -0.98287 1.11722 2.49540 -0.60415 -1.33512 1.84852 1.22824 -3.11036 -0.93346 -2.94646 -1.00187 1.17503 -0.84830 1.09628 -3.01000 -2.48120 0.00990 0.05888 2.54998 -0.04186 2.45911 -2.53419 -0.03322 2.53529 -0.00809 -0.01595 -2.55933 0.23981 -3.01999 -2.85565 0.16774 -0.11560 3.05291 2.98336 -0.13131 1.27286 -0.79817 -2.91360 -0.75071 -2.82173 1.34602 -2.93363 1.27854 -0.83690 -1.54487 0.60315 2.66864 0.45337 2.60138 -1.61631 2.63945 -1.49572 0.56977 0.01746 -2.06673 2.09397 -2.12758 2.07142 -0.05107 2.05581 -0.02839 -2.15088 -0.14604 3.10738 2.95577 -0.07399 -0.06796 3.04011 3.11426 -0.06086 -0.06293 3.12826 3.05320 -0.03880 3.11702 -0.04004 -0.05069 3.07543 0.00476 -3.10810 -3.11153 0.05879 -3.03275 0.12575 0.05384 -3.07085 -0.03539 3.10706 -3.12282 0.01962 -3.07967 0.03230 0.09574 -3.07548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000055 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.292791e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 24 19 22 23 25 25 9 12 18 14 16 17 13 26 27 28 10 11 29 11 30 31 32 33 19 20 14 15 34 35 36 16 37 38 39 40 19 22 21 41 23 24 23 25 24 42 1.7611 1.3554 1.2408 1.2646 1.2547 1.461 1.3997 1.3697 1.4659 1.4808 1.4054 1.5185 1.0239 1.0234 1.0295 1.5042 1.509 1.0841 1.5059 1.0847 1.0853 1.0848 1.085 1.4209 1.4182 1.5279 1.5385 1.0886 1.0929 1.0968 1.5525 1.0929 1.0915 1.0976 1.0915 1.4078 1.4077 1.3667 1.0825 1.4984 1.4 1.4529 1.546 1.3711 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 12 14 14 16 13 13 13 26 26 27 6 6 6 10 11 9 9 11 11 30 9 9 10 10 32 6 6 19 8 8 8 14 14 15 7 7 7 13 13 35 13 13 13 16 16 37 7 7 7 15 15 39 7 7 19 6 6 21 1 1 12 12 12 23 18 18 23 2 2 17 3 3 20 20 20 22 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 18 18 16 17 17 26 27 28 27 28 28 10 11 29 29 29 30 31 30 31 31 32 33 32 33 33 19 20 20 14 15 34 15 34 34 13 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 19 22 22 21 41 41 12 17 17 23 24 24 23 25 25 17 24 24 20 21 21 22 42 42 5 21 21 123.9131 116.6349 118.8113 107.5318 122.3791 119.6788 111.752 112.238 108.5816 107.461 107.9642 108.7195 119.4687 118.4242 114.1982 117.4741 116.8583 117.2207 117.3046 119.5042 117.1229 114.7702 118.2827 116.7913 117.4801 119.0618 114.6239 124.8978 117.4271 117.6252 107.7202 109.7364 106.9598 102.9794 114.7598 114.4805 99.6607 111.2336 114.5265 114.2506 108.6746 108.4217 104.8639 112.5918 108.3513 112.8559 110.9869 107.1628 103.2834 111.4219 110.2448 110.8034 112.7357 108.3379 120.5268 122.48 116.9519 127.311 115.3365 117.338 121.7125 115.9812 121.985 123.0443 120.0678 116.871 117.8682 116.1225 125.9402 118.3305 119.2207 122.4214 118.7996 126.6611 114.5325 120.192 118.3745 121.4125 127.1593 115.1546 117.6861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 12 18 18 18 9 9 18 18 9 9 12 12 16 16 16 17 17 17 14 14 14 17 17 17 14 14 16 16 26 26 26 27 27 27 28 28 28 6 6 29 29 6 6 29 29 30 30 31 31 6 6 20 20 6 6 19 19 8 8 8 15 15 15 34 34 34 8 8 8 14 14 14 34 34 34 13 13 13 37 37 37 38 38 38 7 7 22 22 7 7 19 19 6 6 41 41 12 12 24 24 12 12 23 23 18 18 25 25 18 18 23 23 2 2 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 9 9 9 9 9 9 12 12 12 12 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 24 24 24 10 11 29 10 11 29 19 20 19 20 21 41 21 41 13 35 36 13 35 36 15 39 40 15 39 40 19 22 19 22 14 15 34 14 15 34 14 15 34 30 31 30 31 32 33 32 33 32 33 32 33 1 17 1 17 23 24 23 24 7 35 36 7 35 36 7 35 36 16 37 38 16 37 38 16 37 38 7 39 40 7 39 40 7 39 40 1 12 1 12 2 24 2 24 23 25 23 25 3 21 3 21 22 42 22 42 3 20 3 20 4 5 4 5 20 42 20 56.3773 126.0263 -90.2254 -114.3144 -44.6654 99.0828 22.686 -159.953 -166.8117 10.5493 165.3225 -13.2433 -5.8654 175.5688 45.8708 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.6516031999997 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-0.86630 -0.84695 -0.81532 -0.77865 -0.75917 -0.75669 -0.74131 -0.66501 -0.65493 -0.64117 -0.63057 -0.61821 -0.60706 -0.60218 -0.58831 -0.57963 -0.56037 -0.54551 -0.54031 -0.52788 -0.52155 -0.50384 -0.50041 -0.48521 -0.47443 -0.46655 -0.45582 -0.45201 -0.44730 -0.43487 -0.43188 -0.42550 -0.41827 -0.41206 -0.40673 -0.39706 -0.38885 -0.38519 -0.37882 -0.37691 -0.37640 -0.37340 -0.36694 -0.36268 -0.35763 -0.35422 -0.33422 -0.32951 -0.30552 -0.30039 -0.27587 -0.25742 -0.24057 -0.23105 -0.21323 -0.20929 -0.20475 -0.19104 -0.05257 -0.02438 -0.00339 0.02117 0.03369 0.06129 0.07984 0.08416 0.09182 0.09610 0.10191 0.10521 0.11596 0.12100 0.12821 0.13531 0.13943 0.14288 0.14734 0.14984 0.15191 0.15791 0.16971 0.17638 0.18002 0.18465 0.19330 0.20387 0.20689 0.22308 0.22573 0.23314 0.24812 0.24917 0.25176 0.26549 0.27414 0.28227 0.29084 0.30101 0.31697 0.33625 0.35310 0.35569 0.37373 0.39160 0.40605 0.40970 0.42979 0.44186 0.44775 0.46294 0.47147 0.47625 0.48465 0.49347 0.49616 0.50040 0.50915 0.52446 0.52670 0.52806 0.53078 0.53900 0.54329 0.55240 0.56563 0.57093 0.58002 0.58686 0.58809 0.59505 0.59979 0.60756 0.61482 0.62285 0.63334 0.63545 0.63799 0.63981 0.65313 0.65628 0.66604 0.67149 0.68241 0.69023 0.69513 0.69956 0.70445 0.70841 0.71105 0.72440 0.74338 0.75275 0.77377 0.77703 0.78306 0.78966 0.79270 0.79767 0.80742 0.81209 0.82056 0.82311 0.82991 0.83322 0.83964 0.84223 0.84500 0.85260 0.85486 0.85753 0.87916 0.88546 0.89044 0.89677 0.90407 0.90680 0.91872 0.91959 0.93118 0.93436 0.94476 0.94945 0.95913 0.96344 0.96978 0.97410 0.99738 1.01002 1.02155 1.02725 1.03437 1.04326 1.05460 1.07106 1.08508 1.09606 1.10342 1.11408 1.12648 1.13538 1.14528 1.16713 1.17142 1.19608 1.20370 1.21282 1.22868 1.24508 1.25844 1.26162 1.27313 1.29076 1.30104 1.31014 1.33037 1.33590 1.34353 1.36210 1.36792 1.37887 1.39588 1.40736 1.41436 1.41502 1.42737 1.44121 1.44817 1.46540 1.47142 1.49706 1.50344 1.51674 1.54719 1.56382 1.57812 1.58942 1.60142 1.60845 1.62666 1.63658 1.65264 1.66372 1.67344 1.68035 1.70650 1.71977 1.72702 1.72841 1.73638 1.74682 1.75209 1.75506 1.76432 1.77642 1.78855 1.79248 1.80127 1.80948 1.82546 1.83022 1.83365 1.84464 1.85194 1.85779 1.86247 1.86481 1.87488 1.88385 1.88981 1.89435 1.90547 1.91200 1.92711 1.94037 1.94453 1.95378 1.96019 1.97167 1.97621 1.98240 1.99212 2.00191 2.00913 2.01560 2.04123 2.05367 2.05667 2.07199 2.07981 2.08768 2.10898 2.11941 2.12157 2.13127 2.14143 2.14833 2.15394 2.16415 2.17297 2.17491 2.19068 2.19430 2.20741 2.21455 2.22938 2.23207 2.24459 2.25359 2.26710 2.27253 2.27947 2.29246 2.30414 2.30867 2.31384 2.32510 2.35653 2.36485 2.36720 2.37509 2.38141 2.39206 2.40012 2.40210 2.43165 2.43919 2.45692 2.47267 2.47536 2.48227 2.48802 2.50659 2.51415 2.52291 2.54554 2.55105 2.56375 2.56547 2.57993 2.58719 2.60559 2.61480 2.62654 2.65346 2.65856 2.66811 2.67624 2.67771 2.70555 2.71175 2.71548 2.72564 2.74075 2.75193 2.76077 2.76426 2.77027 2.77446 2.78591 2.80007 2.81292 2.81482 2.83295 2.84799 2.85179 2.86938 2.89859 2.91751 2.92078 2.93671 2.94031 2.95620 2.96586 2.97686 2.98844 3.03215 3.04134 3.06404 3.07502 3.11567 3.13135 3.15431 3.19912 3.21945 3.22407 3.24689 3.26721 3.29968 3.30264 3.33942 3.34362 3.34843 3.35711 3.38544 3.38924 3.43980 3.47571 3.48078 3.53566 3.57935 3.58646 3.63840 3.90978 3.99991 4.07103 4.09589 4.11720 4.13985 4.16506 4.22092 4.23967 4.30542 4.37110 4.37623 4.39505 4.42411 4.47472 4.51493 4.53892 4.56616 4.60760 4.63385 4.65326 4.71787 4.76501 4.85979 5.69932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.010015 -0.298498 -0.579547 -0.667182 -0.646862 -0.563310 -0.570587 -0.513206 0.026032 -0.218209 -0.242783 0.332938 -0.027262 -0.032040 -0.229927 -0.023001 0.261796 0.104125 -0.172863 0.000661 -0.087779 0.343801 0.352751 -0.194921 0.482211 0.379246 0.377541 0.369872 0.148327 0.133952 0.137727 0.139239 0.136442 0.181819 0.153410 0.147484 0.150712 0.162033 0.130425 0.139829 0.140238 0.125353 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 43.6373 -9.9574 -27.2154 52.3836 -270.4902 -204.4690 -69.9893 141.4066 -11.9029 -56.9652 -88.8407 -22.8195 111.6602 141.4066 -11.9029 -56.9652 2109.0125 -1287.2252 543.0568 838.6686 -971.1777 -113.0768 485.4023 -182.6639 143.1317 43.0263 -16574.6901 -7967.4351 -5708.8569 8416.2751 -85.3186 5720.9669 1389.3700 -1105.4185 1061.4279 -5886.4840 -2210.6634 -1838.6164 -472.1822 59.7208 1381.0236 0 -1607.9833634 4.34E-9 5.534E-6 -66.0508712,-16.9657618,83.016633,105.1323226,-8.8494789,-42.3522015 C01 [X(C17H17Cl1F1N3O3)] 17.1682243 -3.9175258 -10.7073598 -0.000001901 -0.000004172 -0.000005209 0.000003740 0.000010510 0.000008236 0.000001986 0.000010995 0.000001340 -0.000004126 0.000002304 -0.000010416 -0.000001159 0.000009529 -0.000006176 -0.000003034 -0.000002375 -0.000005612 -0.000000029 0.000002043 0.000003902 0.000000293 0.000002609 -0.000002928 -0.000002121 -0.000007408 -0.000006086 -0.000002194 -0.000012840 -0.000001036 -0.000002405 -0.000013465 -0.000004111 -0.000000809 0.000001625 -0.000001661 0.000001490 0.000002231 0.000004476 0.000002478 0.000006206 0.000005389 0.000002586 -0.000002492 0.000006477 0.000002138 -0.000003804 0.000005560 0.000001762 0.000003743 0.000002493 -0.000002348 -0.000000416 -0.000006274 -0.000000318 -0.000001246 -0.000000327 0.000001000 0.000005214 0.000000223 0.000000466 0.000002100 -0.000005056 0.000002973 0.000006565 0.000005417 -0.000000672 0.000008458 -0.000000678 0.000002049 0.000008619 0.000003847 -0.000002494 0.000005615 -0.000004220 -0.000001190 0.000005332 -0.000004131 -0.000000864 -0.000000931 -0.000001964 -0.000001332 0.000000440 -0.000003146 -0.000004170 -0.000008677 -0.000009512 -0.000002241 -0.000015029 -0.000002557 0.000000425 -0.000011074 0.000001691 -0.000002450 -0.000010886 -0.000003272 -0.000003695 -0.000015349 -0.000007622 0.000002163 0.000005485 0.000004994 0.000001145 0.000009596 0.000001352 0.000003349 0.000008053 0.000007804 0.000001373 -0.000005546 0.000005441 0.000003664 -0.000001531 0.000011203 0.000003644 -0.000002489 0.000010608 0.000001442 -0.000006485 0.000004560 -0.000003534 -0.000003185 -0.000008851 0.000002920 0.000012126 0.000005832 348.6516031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5806,3.1843,-4.0219;.1868,-.3516,-.4857;-3.8751,1.791,1.26;-6.3828,4.9733,-.3053;-6.0362,3.7004,1.5251;-3.3627,3.4094,-2.4933;.8945,.9334,-2.8786;3.3067,2.0879,-3.7741;-3.5171,3.7449,-3.9069;-3.7173,2.6432,-4.9114;-4.8678,3.5449,-4.5492;-2.3825,2.5409,-1.9994;3.1054,.6337,-3.3857;2.1477,.5985,-2.1958;2.3149,-.0936,-4.4871;.8234,.1118,-4.1086;-.2845,1.2423,-2.179;-4.3556,3.8324,-1.6498;-1.1626,2.2323,-2.6594;-2.6012,1.9687,-.7203;-4.5851,3.419,-.3675;-.622,.6281,-.958;-3.7434,2.3619,.1662;-1.711,1.0118,-.2185;-5.7755,4.0854,.3597;3.8561,2.595,-3.0745;3.7875,2.1859,-4.6722;2.3843,2.54,-3.8421;-2.9484,4.6122,-4.2224;-3.2327,2.7565,-5.8752;-3.7484,1.6258,-4.5349;-5.6654,3.1216,-3.9478;-5.1888,4.3006,-5.2586;4.0921,.218,-3.1892;2.3781,1.3251,-1.4125;2.1719,-.4056,-1.7551;2.5535,.2748,-5.488;2.5828,-1.1513,-4.4609;.333,-.8517,-3.9193;.2604,.6376,-4.882;-5.0397,4.5597,-2.0676;-1.9214,.5695,.7478; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.6516031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5806,3.1843,-4.0219;.1868,-.3516,-.4857;-3.8751,1.791,1.26;-6.3828,4.9733,-.3053;-6.0362,3.7004,1.5251;-3.3627,3.4094,-2.4933;.8945,.9334,-2.8786;3.3067,2.0879,-3.7741;-3.5171,3.7449,-3.9069;-3.7173,2.6432,-4.9114;-4.8678,3.5449,-4.5492;-2.3825,2.5409,-1.9994;3.1054,.6337,-3.3857;2.1477,.5985,-2.1958;2.3149,-.0936,-4.4871;.8234,.1118,-4.1086;-.2845,1.2423,-2.179;-4.3556,3.8324,-1.6498;-1.1626,2.2323,-2.6594;-2.6012,1.9687,-.7203;-4.5851,3.419,-.3675;-.622,.6281,-.958;-3.7434,2.3619,.1662;-1.711,1.0118,-.2185;-5.7755,4.0854,.3597;3.8561,2.595,-3.0745;3.7875,2.1859,-4.6722;2.3843,2.54,-3.8421;-2.9484,4.6122,-4.2224;-3.2327,2.7565,-5.8752;-3.7484,1.6258,-4.5349;-5.6654,3.1216,-3.9478;-5.1888,4.3006,-5.2586;4.0921,.218,-3.1892;2.3781,1.3251,-1.4125;2.1719,-.4056,-1.7551;2.5535,.2748,-5.488;2.5828,-1.1513,-4.4609;.333,-.8517,-3.9193;.2604,.6376,-4.882;-5.0397,4.5597,-2.0676;-1.9214,.5695,.7478; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 24 19 22 23 25 25 9 12 18 14 16 17 13 26 27 28 10 11 29 11 30 31 32 33 19 20 14 15 34 35 36 16 37 38 39 40 19 22 21 41 23 24 23 25 24 42 1.7611 1.3554 1.2408 1.2646 1.2547 1.461 1.3997 1.3697 1.4659 1.4808 1.4054 1.5185 1.0239 1.0234 1.0295 1.5042 1.509 1.0841 1.5059 1.0847 1.0853 1.0848 1.085 1.4209 1.4182 1.5279 1.5385 1.0886 1.0929 1.0968 1.5525 1.0929 1.0915 1.0976 1.0915 1.4078 1.4077 1.3667 1.0825 1.4984 1.4 1.4529 1.546 1.3711 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 12 14 14 16 13 13 13 26 26 27 6 6 6 10 11 9 9 11 11 30 9 9 10 10 32 6 6 19 8 8 8 14 14 15 7 7 7 13 13 35 13 13 13 16 16 37 7 7 7 15 15 39 7 7 19 6 6 21 1 1 12 12 12 23 18 18 23 2 2 17 3 3 20 20 20 22 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 18 18 16 17 17 26 27 28 27 28 28 10 11 29 29 29 30 31 30 31 31 32 33 32 33 33 19 20 20 14 15 34 15 34 34 13 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 19 22 22 21 41 41 12 17 17 23 24 24 23 25 25 17 24 24 20 21 21 22 42 42 5 21 21 123.9131 116.6349 118.8113 107.5318 122.3791 119.6788 111.752 112.238 108.5816 107.461 107.9642 108.7195 119.4687 118.4242 114.1982 117.4741 116.8583 117.2207 117.3046 119.5042 117.1229 114.7702 118.2827 116.7913 117.4801 119.0618 114.6239 124.8978 117.4271 117.6252 107.7202 109.7364 106.9598 102.9794 114.7598 114.4805 99.6607 111.2336 114.5265 114.2506 108.6746 108.4217 104.8639 112.5918 108.3513 112.8559 110.9869 107.1628 103.2834 111.4219 110.2448 110.8034 112.7357 108.3379 120.5268 122.48 116.9519 127.311 115.3365 117.338 121.7125 115.9812 121.985 123.0443 120.0678 116.871 117.8682 116.1225 125.9402 118.3305 119.2207 122.4214 118.7996 126.6611 114.5325 120.192 118.3745 121.4125 127.1593 115.1546 117.6861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 18 18 18 9 9 18 18 9 9 12 12 16 16 16 17 17 17 14 14 14 17 17 17 14 14 16 16 26 26 26 27 27 27 28 28 28 6 6 29 29 6 6 29 29 30 30 31 31 6 6 20 20 6 6 19 19 8 8 8 15 15 15 34 34 34 8 8 8 14 14 14 34 34 34 13 13 13 37 37 37 38 38 38 7 7 22 22 7 7 19 19 6 6 41 41 12 12 24 24 12 12 23 23 18 18 25 25 18 18 23 23 2 2 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 9 9 9 9 9 9 12 12 12 12 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 24 24 24 24 10 11 29 10 11 29 19 20 19 20 21 41 21 41 13 35 36 13 35 36 15 39 40 15 39 40 19 22 19 22 14 15 34 14 15 34 14 15 34 30 31 30 31 32 33 32 33 32 33 32 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-3.6054 179.2363 174.9355 -2.2229 178.5926 -2.2943 -2.9042 176.2089 0.2729 -178.0808 -178.2774 3.3689 -173.7641 7.2047 3.0843 -175.9469 -2.0278 178.0211 -178.9248 1.1242 -176.452 1.8508 5.4853 -176.212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00184 0.00307 0.00598 0.00711 0.00771 0.00831 0.00895 0.01171 0.01398 0.01562 0.01632 0.01741 0.01795 0.01859 0.02025 0.02144 0.02185 0.02233 0.02421 0.02518 0.02616 0.02825 0.02889 0.03134 0.03261 0.03519 0.03647 0.03683 0.03943 0.04031 0.04515 0.04592 0.04639 0.04768 0.04864 0.05372 0.05705 0.05919 0.06133 0.06190 0.06493 0.06953 0.07362 0.07523 0.07573 0.09129 0.09165 0.09756 0.10060 0.11513 0.11719 0.11947 0.12510 0.13730 0.14453 0.15474 0.15689 0.16118 0.17072 0.17685 0.17886 0.17986 0.18785 0.19328 0.19779 0.19923 0.20504 0.20952 0.21501 0.22429 0.23089 0.23795 0.23872 0.24223 0.24873 0.25824 0.26317 0.26486 0.26752 0.27381 0.28214 0.29263 0.29548 0.31418 0.32824 0.32848 0.33470 0.33878 0.34097 0.34375 0.34669 0.34766 0.34955 0.35434 0.35536 0.35901 0.36019 0.36239 0.36334 0.36378 0.37125 0.37351 0.39119 0.40524 0.40880 0.41522 0.42273 0.43469 0.43641 0.43851 0.43965 0.49521 0.51381 0.51898 0.52610 0.57292 0.68486 0.73782 0.75671 Angle between quadratic step and forces= 73.56 degrees. 1 2 0.00001715 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.32806 2.56136 2.34480 2.38982 2.37106 2.76092 2.64503 2.58840 2.77016 2.79837 2.65577 2.86960 1.93495 1.93404 1.94549 2.84261 2.85154 2.04867 2.84583 2.04980 2.05090 2.05005 2.05043 2.68518 2.67996 2.88724 2.90737 2.05713 2.06535 2.07273 2.93377 2.06520 2.06263 2.07423 2.06270 2.66030 2.66025 2.58264 2.04556 2.83158 2.64562 2.74553 2.92147 2.59106 2.04711 2.16269 2.03566 2.07365 1.87678 2.13592 2.08879 1.95044 1.95892 1.89511 1.87555 1.88433 1.89751 2.08512 2.06689 1.99313 2.05031 2.03956 2.04589 2.04735 2.08574 2.04418 2.00312 2.06442 2.03839 2.05041 2.07802 2.00056 2.17988 2.04949 2.05295 1.88007 1.91526 1.86680 1.79733 2.00294 1.99806 1.73941 1.94139 1.99886 1.99405 1.89673 1.89232 1.83022 1.96510 1.89109 1.96971 1.93709 1.87034 1.80264 1.94468 1.92413 1.93388 1.96761 1.89085 2.10359 2.13768 2.04120 2.22200 2.01300 2.04793 2.12428 2.02425 2.12904 2.14753 2.09558 2.03978 2.05719 2.02672 2.19807 2.06526 2.08079 2.13666 2.07344 2.21065 1.99897 2.09775 2.06602 2.11905 2.21935 2.00983 2.05401 0.98397 2.19957 -1.57473 -1.99516 -0.77956 1.72932 0.39594 -2.79171 -2.91141 0.18412 2.88542 -0.23114 -0.10237 3.06425 0.80060 2.91021 -1.21989 -2.95877 -0.84915 1.30393 -0.51605 1.56069 -2.62241 -3.05960 -0.98286 1.11723 2.49539 -0.60416 -1.33513 1.84850 1.22826 -3.11035 -0.93344 -2.94643 -1.00186 1.17505 -0.84829 1.09629 -3.00999 -2.48118 0.00992 0.05889 2.54999 -0.04186 2.45911 -2.53420 -0.03322 2.53529 -0.00808 -0.01595 -2.55932 0.23980 -3.01999 -2.85565 0.16774 -0.11560 3.05292 2.98336 -0.13131 1.27285 -0.79817 -2.91360 -0.75071 -2.82173 1.34602 -2.93363 1.27854 -0.83690 -1.54486 0.60316 2.66865 0.45337 2.60139 -1.61631 2.63946 -1.49571 0.56978 0.01746 -2.06674 2.09396 -2.12758 2.07141 -0.05108 2.05580 -0.02840 -2.15088 -0.14604 3.10738 2.95577 -0.07399 -0.06796 3.04011 3.11426 -0.06086 -0.06293 3.12826 3.05320 -0.03880 3.11703 -0.04004 -0.05069 3.07543 0.00476 -3.10810 -3.11153 0.05880 -3.03276 0.12575 0.05383 -3.07085 -0.03539 3.10705 -3.12283 0.01962 -3.07967 0.03230 0.09574 -3.07548 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.000000 5.059140 7.344388 4.482755 2.254042 3.826076 2.077699 7.001666 8.870443 2.522907 3.675432 2.686601 3.337864 9.137499 8.207721 9.033176 7.637114 5.799118 1.082463 4.560661 3.804632 2.097211 6.017047 3.391311 5.204606 2.580348 9.165704 9.504707 7.895806 3.003279 4.584163 4.045073 2.448435 3.204942 10.173446 8.118846 8.761242 9.365695 9.820778 7.847210 7.169050 0.000000 5.602236 2.610455 2.360365 6.356561 5.228599 4.543853 4.605733 7.077153 5.856186 6.288969 6.752164 3.412568 6.508371 5.022269 6.766894 5.597129 3.420228 4.724331 3.866437 2.138921 4.056904 2.145182 2.621122 1.083286 5.231258 7.217492 8.036259 6.594596 6.488491 7.096877 5.688570 6.525262 7.789246 7.196288 4.870638 4.895966 7.680927 7.097914 5.374354 6.038131 5.794118 0.000000 0.3945972 0.1245550 0.1021754 1 -1607.98336340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.51D-14 1.00D-09 XBig12= 2.51D+02 6.99D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.51D-14 1.00D-09 XBig12= 2.90D+01 8.71D-01. 126 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 2.90D-01 5.37D-02. 126 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 1.70D-03 3.54D-03. 126 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 4.39D-06 1.75D-04. 94 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 5.60D-09 5.36D-06. 30 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 6.06D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 3.51D-14 1.00D-09 XBig12= 6.56D-15 7.00D-09. 1 vectors produced by pass 8 Test12= 3.51D-14 1.00D-09 XBig12= 1.83D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.68D-15 Solved reduced A of dimension 758 with 129 vectors. Isotropic polarizability for W= 0.000000 296.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15454.500S 2019-05-23T13:31:39.000 -14.47152 -14.40301 -14.36609 -10.28271 -10.27396 -10.26983 -10.26206 -10.25630 -10.25565 -10.24362 -10.24121 -10.23800 -10.23160 -10.23015 -10.21424 -10.20885 -10.20304 -10.19774 -10.19703 -10.17248 -9.47933 -7.24349 -7.23368 -7.23323 -1.22975 -1.02290 -1.00584 -0.99246 -0.98256 -0.96711 -0.89592 -0.89499 -0.86630 -0.84695 -0.81532 -0.77865 -0.75917 -0.75669 -0.74131 -0.66501 -0.65493 -0.64117 -0.63057 -0.61821 -0.60706 -0.60218 -0.58831 -0.57963 -0.56037 -0.54551 -0.54031 -0.52788 -0.52155 -0.50384 -0.50041 -0.48521 -0.47443 -0.46655 -0.45582 -0.45201 -0.44730 -0.43487 -0.43188 -0.42550 -0.41827 -0.41206 -0.40673 -0.39706 -0.38885 -0.38519 -0.37882 -0.37691 -0.37640 -0.37340 -0.36694 -0.36268 -0.35763 -0.35422 -0.33422 -0.32951 -0.30552 -0.30039 -0.27587 -0.25742 -0.24057 -0.23105 -0.21323 -0.20929 -0.20475 -0.19104 -0.05257 -0.02438 -0.00339 0.02117 0.03369 0.06129 0.07984 0.08416 0.09182 0.09610 0.10191 0.10521 0.11596 0.12100 0.12821 0.13531 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1.13538 1.14528 1.16713 1.17142 1.19608 1.20370 1.21282 1.22868 1.24508 1.25844 1.26162 1.27313 1.29076 1.30104 1.31014 1.33037 1.33590 1.34353 1.36210 1.36792 1.37887 1.39588 1.40736 1.41436 1.41502 1.42737 1.44121 1.44817 1.46540 1.47142 1.49706 1.50344 1.51674 1.54719 1.56382 1.57812 1.58942 1.60142 1.60845 1.62666 1.63658 1.65264 1.66372 1.67344 1.68035 1.70650 1.71977 1.72702 1.72841 1.73638 1.74682 1.75209 1.75506 1.76432 1.77642 1.78855 1.79248 1.80127 1.80948 1.82546 1.83022 1.83365 1.84464 1.85194 1.85779 1.86247 1.86481 1.87488 1.88385 1.88981 1.89435 1.90547 1.91200 1.92711 1.94037 1.94453 1.95378 1.96019 1.97167 1.97621 1.98240 1.99212 2.00191 2.00913 2.01560 2.04123 2.05367 2.05667 2.07199 2.07981 2.08768 2.10898 2.11941 2.12157 2.13127 2.14143 2.14833 2.15394 2.16415 2.17297 2.17491 2.19068 2.19430 2.20741 2.21455 2.22938 2.23207 2.24459 2.25359 2.26710 2.27253 2.27947 2.29246 2.30414 2.30867 2.31384 2.32510 2.35653 2.36485 2.36720 2.37509 2.38141 2.39206 2.40012 2.40210 2.43165 2.43919 2.45692 2.47267 2.47536 2.48227 2.48802 2.50659 2.51415 2.52291 2.54554 2.55105 2.56375 2.56547 2.57993 2.58719 2.60559 2.61480 2.62654 2.65346 2.65856 2.66811 2.67624 2.67771 2.70555 2.71175 2.71548 2.72564 2.74075 2.75193 2.76077 2.76426 2.77027 2.77446 2.78591 2.80007 2.81292 2.81482 2.83295 2.84799 2.85179 2.86938 2.89859 2.91751 2.92078 2.93671 2.94031 2.95620 2.96586 2.97686 2.98844 3.03215 3.04134 3.06404 3.07502 3.11567 3.13135 3.15431 3.19912 3.21945 3.22407 3.24689 3.26721 3.29968 3.30264 3.33942 3.34362 3.34843 3.35711 3.38544 3.38924 3.43980 3.47571 3.48078 3.53566 3.57935 3.58646 3.63840 3.90978 3.99991 4.07103 4.09589 4.11720 4.13985 4.16506 4.22092 4.23967 4.30542 4.37110 4.37623 4.39505 4.42411 4.47472 4.51493 4.53892 4.56616 4.60760 4.63385 4.65326 4.71787 4.76501 4.85979 5.69932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.010015 -0.298498 -0.579548 -0.667182 -0.646863 -0.563309 -0.570587 -0.513207 0.026032 -0.218209 -0.242783 0.332938 -0.027262 -0.032041 -0.229927 -0.023000 0.261796 0.104125 -0.172863 0.000660 -0.087779 0.343801 0.352752 -0.194921 0.482211 0.379246 0.377541 0.369872 0.148327 0.133952 0.137727 0.139239 0.136442 0.181819 0.153410 0.147484 0.150712 0.162033 0.130425 0.139829 0.140238 0.125353 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 Cl F O O O N N N C C C C C C C C C C C C C C C C C 0.010015 -0.298498 -0.579548 -0.667182 -0.646863 -0.563309 -0.570587 0.613452 0.174359 0.053470 0.032898 0.332938 0.154557 0.268853 0.082817 0.247253 0.261796 0.244364 -0.172863 0.000660 -0.087779 0.343801 0.352752 -0.069568 0.482211 0.00000 324.800 -77.994 239.402 -62.970 -40.659 324.252 345.673 -76.285 292.614 -63.594 -74.667 400.599 -11.0539 -0.0026 -0.0022 -0.0017 3.3985 9.6820 29.7013 42.2056 43.8362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5364 41.7576 43.1239 59.4107 66.4943 81.0091 90.5809 108.0975 113.9228 132.5019 153.0001 173.6747 183.1678 196.4556 221.5869 239.7587 259.5884 285.0744 300.1315 332.7298 339.0507 346.4004 353.5830 369.2445 386.3250 400.1264 410.6808 428.1420 429.9183 484.4394 526.2257 528.1023 541.3836 561.0435 642.5298 658.7193 700.0305 711.7068 730.2192 739.0294 752.1683 770.7186 784.5411 789.3348 807.7899 830.8780 839.1826 844.5240 849.5819 872.5471 907.9013 919.1143 922.1783 945.4614 974.4574 980.7034 985.9968 999.0477 1006.2183 1032.0779 1047.4569 1071.1691 1092.4053 1099.2224 1125.0432 1140.0434 1143.4919 1148.8005 1171.6597 1188.0784 1198.6632 1199.6103 1223.8870 1234.2442 1250.3690 1271.8102 1295.7664 1299.8907 1318.9045 1330.3255 1336.6984 1357.8542 1363.2998 1373.0098 1388.0636 1393.9071 1400.1826 1415.5284 1472.9912 1474.9121 1478.4667 1495.5952 1502.5855 1508.8304 1522.6447 1534.0991 1573.1886 1628.5513 1642.5520 1658.9958 1675.7372 1681.3203 1715.9459 3031.3570 3051.7125 3094.5641 3120.7176 3123.7934 3144.8547 3152.2048 3155.3442 3169.9433 3190.9577 3234.0447 3235.4756 3242.7556 3247.2130 3377.8209 3485.9103 3525.2888 9.0463 7.8549 5.0722 3.9572 3.6187 13.3266 4.3050 2.7242 2.7578 5.8945 3.7773 7.1158 4.3085 5.0388 11.7836 4.6641 9.0231 8.7573 1.2102 4.8887 5.0882 7.2324 6.0791 2.5211 5.4954 5.9243 8.1925 3.4810 3.4104 4.5693 5.0337 5.7019 4.0640 6.0588 6.0573 9.2057 7.5371 10.0313 3.5889 3.2739 8.6417 3.7679 1.4083 2.5078 7.9997 4.8361 2.2853 2.1684 1.4029 6.2484 4.1404 1.5437 2.1909 1.9878 3.5324 3.0528 1.4967 1.8472 1.6563 2.9285 1.7338 1.3318 1.3377 2.4624 1.5360 1.1752 1.4528 1.7296 3.8620 2.1160 1.7073 1.4215 2.3776 1.2511 2.4577 1.3943 3.3153 1.9028 2.6209 2.6325 1.5841 6.6083 2.2206 2.9758 1.8752 1.5169 2.4920 1.3734 1.3606 3.5864 5.6071 1.1022 1.1996 1.3743 1.0848 1.0958 9.4740 7.6259 8.1617 1.0595 11.0952 1.0452 12.0972 1.0703 1.0643 1.0640 1.0963 1.1017 1.1053 1.0511 1.0592 1.0900 1.0899 1.0910 1.1196 1.0929 1.1142 1.0424 1.0812 1.0940 0.0046 0.0081 0.0056 0.0082 0.0094 0.0515 0.0208 0.0188 0.0211 0.0610 0.0521 0.1265 0.0852 0.1146 0.3409 0.1580 0.3582 0.4193 0.0642 0.3189 0.3446 0.5113 0.4478 0.2025 0.4832 0.5588 0.8141 0.3760 0.3714 0.6318 0.8213 0.9369 0.7018 1.1237 1.4734 2.3535 2.1761 2.9937 1.1275 1.0535 2.8806 1.3187 0.5107 0.9206 3.0755 1.9671 0.9482 0.9112 0.5966 2.8029 2.0108 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