Gaussian 16 GINC-BELVIS5 APULGAR Optimization metconazole_trans CONF22 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.2256,-3.1301,-.2031;2.0333,1.2644,1.8181;1.7486,2.5037,-.7003;1.3265,3.3468,.2446;.6229,4.1097,-1.6632;2.1418,.4334,.6799;3.1825,-.7257,.8444;.8465,-.3382,.3512;2.7941,-1.6865,-.2953;1.3052,-1.4363,-.61;2.6271,1.3693,-.4325;-.3784,.4465,-.1241;2.9967,-1.4111,2.2036;4.642,-.2871,.7547;-1.6022,-.4284,-.1515;1.3172,2.9984,-1.8493;-2.3087,-.7013,1.0174;-2.0423,-1.0122,-1.3354;-3.4202,-1.5296,1.0123;-3.1512,-1.8456,-1.362;.64,4.3012,-.3552;-3.8336,-2.0967,-.1834;.5512,-.8129,1.2943;2.988,-2.7217,-.0111;3.406,-1.4949,-1.1794;1.1817,-1.1062,-1.6449;.7006,-2.3361,-.5006;2.7323,.8496,-1.3826;3.5978,1.7916,-.1736;-.2185,.8448,-1.1272;-.5652,1.2906,.5452;3.6734,-2.2645,2.2682;3.2443,-.749,3.0356;1.9905,-1.7984,2.3682;5.2944,-1.1377,.9604;4.92,.0836,-.2328;4.8815,.4856,1.4889;1.5603,.7991,2.5183;1.5259,2.522,-2.7946;-1.9931,-.2563,1.9541;1.4887,3.13,1.228;-3.9589,-1.7244,1.9301;-3.4768,-2.2883,-2.294;.1699,5.1074,.1849;-1.5148,-.8145,-2.2609; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600260/Gau-1605165.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600260/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metconazole_trans CONF22 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.7338 1.4135 0.9647 1.3348 1.4596 1.3233 1.3198 1.02 1.3234 1.3221 1.5664 1.5431 1.5325 1.5405 1.5335 1.5266 1.5298 1.5304 1.0963 1.5422 1.0909 1.0922 1.0932 1.0896 1.088 1.0899 1.5047 1.0911 1.0933 1.091 1.0917 1.0907 1.0916 1.0908 1.0924 1.3928 1.3914 1.0789 1.3862 1.0839 1.3874 1.0835 1.3864 1.0819 1.3848 1.0819 1.0782 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.7856 123.4588 105.9868 130.2488 107.4306 119.8654 132.4164 104.7174 113.6707 113.6437 104.4605 102.1274 108.5257 114.6188 102.491 110.0783 114.6103 110.2647 112.1371 107.2383 103.948 118.7894 105.0367 114.3868 108.0938 105.8744 107.0516 110.7537 110.3745 112.259 110.3174 106.1272 106.1236 110.1319 111.2998 110.5671 112.4076 106.3656 114.6596 105.6139 106.1695 111.8878 110.2607 107.8425 111.0109 110.8236 110.0292 108.3403 108.7311 107.815 109.0842 112.1459 113.849 106.7707 106.5835 108.0307 109.6598 113.2322 111.9191 106.4475 107.0615 108.1973 120.7405 121.1157 118.127 111.2727 122.1811 126.546 121.3787 119.8083 118.812 121.4111 119.7498 118.8389 119.1192 120.2437 120.6362 119.1019 120.1865 120.7113 110.5805 122.6727 126.7465 119.5365 119.6013 120.862 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -73.5984 42.6535 168.2822 175.3369 -10.0813 1.1054 175.6872 52.8205 176.4774 -69.1748 -134.4523 -10.7954 103.5524 -0.936 179.2251 -174.6285 5.5325 -0.9192 178.8838 -174.5511 5.2519 0.3829 -179.7868 0.3394 -179.4536 163.2571 45.9548 -75.0076 40.4317 -76.8705 162.167 -80.9931 161.7046 40.7422 -163.9465 67.5971 -50.4887 -41.1028 -169.5593 72.355 76.0228 -52.4337 -170.5194 -58.5148 -178.754 61.2275 179.9052 59.6661 -60.3525 66.4974 -53.7418 -173.7603 -24.941 -147.62 95.1474 92.2282 -30.4508 -147.6834 -148.3497 88.9713 -28.2613 175.4713 -66.4653 56.5798 63.1109 -178.8256 -55.7805 -59.2425 58.821 -178.134 175.4038 -65.8746 56.745 -68.2898 50.4318 173.0514 52.8907 171.6123 -65.7681 25.7669 -93.9329 148.3553 156.8708 37.171 -80.5408 -85.4792 154.821 37.1092 -169.6138 69.9414 -49.2054 66.944 -53.5009 -172.6476 -51.9661 -172.411 68.4423 -0.1599 119.2553 -122.0437 121.5775 -119.0073 -0.3064 -120.2848 -0.8696 117.8314 80.062 -98.4165 -158.0329 23.4886 -41.1127 140.4088 -178.5372 1.8361 -0.0142 -179.6409 178.437 -1.7309 -0.0802 179.7519 0.0377 -179.6312 179.668 -0.0009 0.1487 179.9367 -179.6848 0.1031 -179.7971 0.0324 -0.1295 179.7 179.7056 -0.1238 -0.0812 -179.9106 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|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 0.10000e-02 0.10000e-05 F 652 A 630 A 993 652 2002.7777135334 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.46D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 9.57D-07 NBFU= 627 Berny optimization. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00330 0.00421 0.00458 0.00550 0.00713 0.00842 0.01295 0.01395 0.01624 0.01702 0.01879 0.02204 0.02225 0.02237 0.02249 0.02269 0.02270 0.02276 0.02282 0.02298 0.02515 0.02690 0.02723 0.02768 0.03495 0.03906 0.04099 0.04403 0.04637 0.04834 0.04939 0.05058 0.05151 0.05264 0.05383 0.05412 0.05538 0.05706 0.05709 0.06010 0.06294 0.06555 0.07304 0.07416 0.07476 0.08179 0.09286 0.09703 0.10007 0.10077 0.10716 0.12594 0.12890 0.13266 0.14330 0.15123 0.15960 0.15977 0.15999 0.16000 0.16001 0.16010 0.16015 0.16019 0.16037 0.16175 0.16307 0.16515 0.17966 0.19824 0.21212 0.21912 0.22005 0.22641 0.23301 0.23533 0.24728 0.24996 0.25300 0.26214 0.26864 0.27728 0.28190 0.29041 0.29284 0.29588 0.29869 0.30466 0.31187 0.32666 0.34271 0.34296 0.34463 0.34535 0.34539 0.34627 0.34645 0.34696 0.34716 0.34762 0.34800 0.34863 0.34972 0.35079 0.35443 0.35548 0.35712 0.35772 0.35833 0.35955 0.36156 0.36411 0.40636 0.42788 0.43154 0.43377 0.45338 0.47085 0.47648 0.47991 0.49868 0.51347 0.52453 0.54041 0.54729 0.59838 0.61484 0.64146 -4.82139513e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34300 2.72256 1.82522 2.55637 2.78768 2.52057 2.51507 1.93729 2.52562 2.52147 2.98837 2.92935 2.90762 2.93368 2.91436 2.89955 2.90840 2.90655 2.06917 2.93249 2.06326 2.06563 2.06763 2.06126 2.05688 2.05765 2.85814 2.06287 2.06771 2.06531 2.06675 2.06461 2.06706 2.06498 2.06878 2.64497 2.64174 2.03803 2.63236 2.05113 2.63502 2.04989 2.62946 2.04681 2.62640 2.04643 2.03860 1.91392 2.14156 1.84978 2.28717 1.87273 2.06385 2.33622 1.82918 1.97857 1.96624 1.81225 1.78970 1.90908 2.01347 1.78801 1.91447 1.99873 1.92666 1.95836 1.87702 1.81685 2.06653 1.82212 2.00147 1.89056 1.85338 1.87191 1.92747 1.92031 1.95897 1.92313 1.86261 1.85444 1.91492 1.93722 1.92870 1.96699 1.86222 1.99716 1.84449 1.84724 1.95002 1.91426 1.90576 1.94635 1.92442 1.91049 1.89719 1.90109 1.88304 1.90170 1.94488 1.97244 1.87667 1.87112 1.89325 1.90938 1.96999 1.94291 1.86577 1.87717 1.89482 2.10408 2.11405 2.06460 1.94177 2.13054 2.21086 2.11815 2.08923 2.07581 2.11756 2.08989 2.07574 2.07316 2.10682 2.10321 2.07396 2.10528 2.10395 1.93098 2.13989 2.21231 2.08209 2.08215 2.11895 -1.24685 0.77582 2.96638 3.07285 -0.20203 0.02463 3.03294 0.90411 3.05709 -1.20574 -2.35661 -0.20364 1.81672 -0.01972 3.12666 -3.05709 0.08928 -0.02158 3.11807 -3.00011 0.13954 0.00678 -3.13986 0.00936 -3.13019 2.81126 0.76480 -1.34719 0.68659 -1.35986 2.81134 -1.45875 2.77798 0.66599 -2.83811 1.19893 -0.85678 -0.70506 -2.95121 1.27627 1.36834 -0.87781 -2.93352 -1.01622 -3.11130 1.05616 -3.13338 1.05473 -1.06100 1.14387 -0.95120 -3.06693 -0.41643 -2.55608 1.67541 1.62131 -0.51834 -2.57004 -2.56853 1.57501 -0.47669 3.06920 -1.14604 0.99118 1.11162 -3.10363 -0.96641 -1.03006 1.03788 -3.10809 3.07670 -1.13154 1.00446 -1.17782 0.89713 3.03313 0.94420 3.01915 -1.12804 0.44791 -1.63737 2.59202 2.73305 0.64777 -1.40602 -1.48394 2.71397 0.66017 -2.94199 1.23182 -0.83708 1.18420 -0.92518 -2.99408 -0.90285 -3.01222 1.20207 -0.01192 2.06434 -2.13715 2.10806 -2.09887 -0.01717 -2.10196 -0.02570 2.05600 1.36424 -1.74445 -2.79374 0.38076 -0.74617 2.42832 -3.10834 0.03682 0.00126 -3.13675 3.10802 -0.03467 -0.00139 3.13910 0.00096 -3.13718 3.13900 0.00086 -0.00070 3.14008 -3.14121 -0.00043 -3.14085 -0.00315 -0.00270 3.13499 3.14072 0.00303 -0.00006 -3.13775 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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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0.00001 -0.00002 0.00002 0.00005 0.00008 0.00002 0.00005 0.00008 0.00002 0.00005 0.00007 0.00006 0.00007 0.00008 0.00006 0.00006 0.00008 0.00004 0.00005 0.00007 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00003 0.00002 0.00003 0.00006 0.00005 0.00007 0.00005 0.00004 0.00006 0.00006 0.00005 0.00007 -0.00007 -0.00009 -0.00009 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00003 -0.00004 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 3.34298 2.72258 1.82523 2.55636 2.78769 2.52057 2.51508 1.93731 2.52562 2.52149 2.98834 2.92934 2.90762 2.93370 2.91434 2.89955 2.90840 2.90654 2.06917 2.93248 2.06326 2.06563 2.06763 2.06127 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-3.05704 0.08925 -0.02161 3.11810 -3.00030 0.13940 0.00668 -3.13988 0.00944 -3.13017 2.81122 0.76477 -1.34723 0.68657 -1.35989 2.81131 -1.45876 2.77797 0.66597 -2.83812 1.19894 -0.85679 -0.70508 -2.95121 1.27625 1.36832 -0.87781 -2.93354 -1.01620 -3.11125 1.05624 -3.13336 1.05478 -1.06092 1.14389 -0.95115 -3.06685 -0.41637 -2.55601 1.67549 1.62136 -0.51828 -2.56996 -2.56848 1.57506 -0.47662 3.06920 -1.14602 0.99117 1.11161 -3.10362 -0.96642 -1.03004 1.03791 -3.10808 3.07673 -1.13151 1.00449 -1.17777 0.89716 3.03317 0.94423 3.01917 -1.12801 0.44797 -1.63731 2.59209 2.73310 0.64782 -1.40596 -1.48388 2.71402 0.66024 -2.94206 1.23173 -0.83717 1.18415 -0.92525 -2.99414 -0.90290 -3.01229 1.20200 -0.01199 2.06426 -2.13723 2.10797 -2.09896 -0.01726 -2.10205 -0.02580 2.05590 1.36421 -1.74449 -2.79375 0.38073 -0.74620 2.42828 -3.10836 0.03681 0.00127 -3.13675 3.10803 -0.03465 -0.00139 3.13910 0.00096 -3.13718 3.13900 0.00086 -0.00070 3.14007 -3.14121 -0.00043 -3.14085 -0.00315 -0.00270 3.13499 3.14072 0.00303 -0.00006 -3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000315 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.067382e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.769 1.4407 0.9659 1.3528 1.4752 1.3338 1.3309 1.0252 1.3365 1.3343 1.5814 1.5501 1.5386 1.5524 1.5422 1.5344 1.5391 1.5381 1.095 1.5518 1.0918 1.0931 1.0941 1.0908 1.0885 1.0889 1.5125 1.0916 1.0942 1.0929 1.0937 1.0925 1.0938 1.0927 1.0948 1.3997 1.3979 1.0785 1.393 1.0854 1.3944 1.0848 1.3915 1.0831 1.3898 1.0829 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.6597 122.7022 105.9845 131.045 107.2993 118.2497 133.8553 104.8042 113.3636 112.6571 103.8342 102.542 109.382 115.3633 102.4457 109.6913 114.5188 110.3893 112.2055 107.5453 104.0979 118.4035 104.3998 114.676 108.321 106.1911 107.2523 110.4361 110.0257 112.2406 110.1871 106.7197 106.2519 109.7166 110.9943 110.5061 112.7002 106.6974 114.4286 105.6816 105.8393 111.7282 109.679 109.1922 111.5178 110.2609 109.4632 108.7008 108.9244 107.8905 108.9593 111.4334 113.0128 107.5255 107.2075 108.4752 109.3991 112.8721 111.3206 106.9009 107.5541 108.5654 120.5548 121.1262 118.293 111.2553 122.0712 126.6729 121.3608 119.7039 118.935 121.3271 119.7416 118.9313 118.7831 120.7117 120.5048 118.8289 120.6236 120.5475 110.6373 122.6064 126.7562 119.2947 119.2981 121.4068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -71.4394 44.4513 169.9611 176.0612 -11.5756 1.4113 173.7744 51.802 175.1581 -69.0837 -135.0237 -11.6675 104.0906 -1.1297 179.1442 -175.1583 5.1156 -1.2366 178.6523 -171.8935 7.9953 0.3886 -179.9008 0.5363 -179.3468 161.0731 43.8197 -77.188 39.3388 -77.9145 161.0777 -83.5804 159.1663 38.1585 -162.6118 68.6934 -49.09 -40.3969 -169.0918 73.1248 78.3998 -50.295 -168.0785 -58.2254 -178.2644 60.5135 -179.5296 60.4314 -60.7907 65.5392 -54.4998 -175.7219 -23.8597 -146.4524 95.9939 92.894 -29.6987 -147.2523 -147.1659 90.2415 -27.3122 175.8524 -65.6631 56.7902 63.6909 -177.8247 -55.3713 -59.0184 59.466 -178.0806 176.2818 -64.8325 57.5513 -67.484 51.4017 173.7855 54.0986 172.9843 -64.6319 25.6634 -93.8141 148.5119 156.5923 37.1148 -80.5591 -85.0235 155.4989 37.825 -168.5638 70.5779 -47.9612 67.8495 -53.0088 -171.5479 -51.7292 -172.5875 68.8734 -0.6827 118.278 -122.4496 120.783 -120.2563 -0.9839 -120.4332 -1.4726 117.7999 78.1651 -99.9498 -160.0693 21.8158 -42.7527 139.1324 -178.095 2.1099 0.0723 -179.7227 178.0766 -1.9863 -0.0799 179.8573 0.055 -179.7472 179.8516 0.0494 -0.0403 179.9131 -179.9779 -0.0246 -179.9573 -0.1807 -0.1547 179.6219 179.9501 0.1735 -0.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0564443948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.2256,-3.1301,-.2031;2.0333,1.2644,1.8181;1.7485,2.5037,-.7003;1.3265,3.3468,.2446;.6229,4.1096,-1.6632;2.1418,.4334,.6799;3.1825,-.7256,.8444;.8465,-.3382,.3512;2.7941,-1.6865,-.2953;1.3052,-1.4363,-.61;2.6271,1.3693,-.4325;-.3784,.4465,-.1241;2.9967,-1.4111,2.2036;4.642,-.2871,.7547;-1.6022,-.4284,-.1516;1.3172,2.9984,-1.8493;-2.3087,-.7013,1.0174;-2.0423,-1.0122,-1.3354;-3.4202,-1.5296,1.0123;-3.1512,-1.8456,-1.362;.64,4.3012,-.3552;-3.8336,-2.0967,-.1834;.5512,-.8129,1.2943;2.988,-2.7217,-.0111;3.406,-1.4949,-1.1794;1.1817,-1.1062,-1.6449;.7006,-2.3361,-.5006;2.7323,.8496,-1.3826;3.5978,1.7916,-.1736;-.2185,.8448,-1.1272;-.5652,1.2906,.5452;3.6734,-2.2645,2.2682;3.2443,-.7491,3.0356;1.9905,-1.7984,2.3682;5.2944,-1.1377,.9604;4.92,.0836,-.2328;4.8815,.4856,1.4889;1.5603,.799,2.5183;1.5259,2.522,-2.7946;-1.9931,-.2563,1.954;1.4886,3.13,1.228;-3.9589,-1.7244,1.9301;-3.4768,-2.2882,-2.294;.1699,5.1074,.1849;-1.5148,-.8145,-2.2609; 0.000000 8.722907 0.000000 8.979162 2.821141 0.000000 9.223931 2.703997 1.334828 0.000000 9.420761 4.712047 2.184800 2.171759 0.000000 8.231471 1.413486 2.519049 3.056512 4.616479 0.000000 8.807718 2.495835 3.856270 4.515462 6.018268 1.566359 0.000000 6.706180 2.475593 3.161611 3.717699 4.887900 1.543093 2.418717 0.000000 8.149108 3.708518 4.337612 5.270629 6.338820 2.422864 1.540463 2.455350 0.000000 6.759206 3.703992 3.965841 4.858880 5.686126 2.420591 2.478820 1.529755 1.542168 0.000000 9.053253 2.329898 1.459597 2.461817 3.611231 1.532524 2.515456 2.588443 3.063411 3.106408 0.000000 6.024441 3.202678 3.014601 3.384432 4.097579 2.645349 3.871942 1.530402 3.826678 2.572074 3.159003 0.000000 8.738087 2.869685 5.031450 5.409666 7.145972 2.540570 1.533536 3.034034 2.522142 3.282994 3.849100 4.501076 0.000000 10.313595 3.216075 4.275169 4.945449 6.428834 2.602975 1.526573 3.817184 2.544750 3.783786 2.865762 5.149214 2.463673 0.000000 4.520031 4.467913 4.486187 4.794437 5.275428 3.930885 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7.937570 8.593029 5.503933 4.781961 7.715959 7.386718 6.008491 9.372585 9.338984 9.153252 6.081487 8.441619 2.471371 7.201084 0.000000 2.871485 7.778941 7.320619 7.839580 7.663758 6.973473 7.621902 5.480900 6.712160 5.226282 7.435485 4.691769 8.044656 8.996811 3.415286 7.225538 3.869562 2.157651 3.405769 1.082923 8.007746 2.152736 5.646477 6.985478 7.123505 4.941002 4.637877 7.121085 8.519647 4.696539 5.437803 8.617618 8.806853 7.306640 9.532289 9.043303 9.668907 7.663538 7.078799 4.954920 8.105180 4.298035 0.000000 9.781626 4.546353 3.193391 2.117188 2.160296 5.106671 6.626938 5.481349 7.357623 6.728048 4.547065 4.675091 7.368720 7.080566 5.756324 3.168406 6.257603 6.644267 7.473447 7.804251 1.078781 8.154006 5.978377 8.364425 7.576745 6.623388 7.508874 5.248583 4.807897 4.515075 3.820276 8.415937 7.141583 7.423402 8.165707 6.990799 6.764601 5.070657 4.192996 5.912902 2.630470 8.037772 8.576744 0.000000 4.873763 5.840125 4.961731 5.655700 5.449751 4.908617 5.717280 3.599638 4.909744 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-6.2361,-.1882,.064;2.3678,-.3866,1.6435;2.5942,1.6361,-.3201;2.6263,2.1785,.9187;2.2965,3.8121,-.5047;2.0305,-.7572,.2928;2.4183,-2.2482,-.0639;.5027,-.735,.0313;1.5403,-2.5328,-1.3122;.3304,-1.5627,-1.2547;2.8612,.2072,-.5717;-.2182,.6236,.0219;2.0193,-3.181,1.0976;3.911,-2.4687,-.3424;-1.7211,.4542,.0326;2.4077,2.6537,-1.1619;-2.3934,.1408,1.2196;-2.4694,.5668,-1.1428;-3.772,-.0576,1.2412;-3.8502,.3723,-1.1447;2.4286,3.4876,.7828;-4.4846,.0598,.0518;.0755,-1.3016,.8652;1.2302,-3.5795,-1.3295;2.1186,-2.361,-2.2237;.3302,-.8984,-2.1241;-.6277,-2.0841,-1.2585;2.6776,.0562,-1.6339;3.9209,.0625,-.3675;.0633,1.1949,-.8647;.0801,1.2008,.9023;2.2242,-4.215,.8091;2.6019,-2.9689,1.9986;.9579,-3.1199,1.3492;4.0953,-3.5332,-.5135;4.2598,-1.9389,-1.2322;4.5248,-2.1602,.51;1.7747,-.8338,2.2609;2.3552,2.5113,-2.2297;-1.8355,.0522,2.1464;2.6654,1.546,1.7245;-4.2822,-.2958,2.1665;-4.4189,.4637,-2.0617;2.3858,4.1597,1.6256;-1.9727,.8111,-2.0757; 0.3845351 0.1427165 0.1172402 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 644 645 645 646 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 7.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 5.34287378e+00 1.32244010e+00 6.14782490e-01 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012150709 -0.009067944 -0.000185646 -0.002041431 0.008151745 0.010268864 0.005313062 -0.009217773 -0.002091798 0.000966025 0.002433322 0.016389348 -0.007220697 0.008985115 -0.010507031 0.001593089 -0.004383147 -0.008439583 0.003930610 -0.001838940 0.001601651 -0.003465994 -0.000344483 0.002043731 0.002561387 -0.004750608 -0.003195833 -0.001854571 -0.003870286 -0.003566990 0.006380767 -0.002210351 -0.002358206 -0.000909908 0.003296351 -0.000891054 -0.000157490 -0.002742659 0.005245024 0.004882443 0.001053349 -0.000514318 0.000260155 0.001982757 -0.000315536 0.002284336 -0.005819757 -0.014962373 0.001466679 0.001999925 0.004271952 0.002369138 0.000808005 -0.004484258 -0.001989238 -0.000313781 0.004962810 -0.000793092 -0.001540353 -0.005069148 -0.007390855 0.012487704 0.006596004 0.006215941 0.004245722 0.000312414 0.000834276 0.001158835 -0.000071251 0.000087193 -0.000693613 0.000672254 0.000567583 0.000639974 -0.000528700 -0.000228023 0.000585261 -0.000531175 -0.000969284 -0.000366033 0.000250454 -0.000665390 -0.000729092 -0.000091952 -0.001109778 0.000314892 0.001528091 0.000991602 0.000191809 -0.000193448 0.000836232 0.000999352 0.000591986 0.001103821 -0.001123988 -0.000468227 0.000074672 0.002163546 0.000384025 -0.001491572 0.000064871 -0.000663776 0.000606684 -0.001598860 0.000277272 -0.000060390 0.000390010 -0.001416196 -0.000592167 0.001265185 0.001363083 -0.000350673 -0.000309692 0.001304264 0.000133739 -0.000268734 0.000336974 0.000535531 0.000514561 0.000869787 0.000749363 -0.001808587 0.001567769 -0.000901033 -0.000553298 0.000566197 -0.000815259 -0.000635487 -0.000523931 -0.000171253 0.000261618 0.000459988 0.000584480 0.000193554 -0.000793514 0.016389348 0.003944029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.50847332065 -1361.50847788880 -0.000004568150 -1361.50847790119 -0.000000012390 -1361.50847793570 -0.000000034512 -1361.50847793639 -0.000000000688 -1361.50847793688 -0.000000000492 -1361.50847793686 0.000000000027 -1361.50847793684 0.000000000019 -1361.50847794 8 1.356318844450e+03 -7.146142685049e+03 2.437841241873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161025.100S 2024-12-23T23:58:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl 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 H H H H H H 0.344475 -0.300901 0.288854 -0.199801 -0.171190 0.246428 0.591375 0.118758 -1.068216 -0.178390 -0.725714 -0.350857 -0.470855 -0.608932 0.131861 0.060095 -0.269936 -0.303070 -0.603423 -0.733191 0.048865 0.579630 0.192488 0.172234 0.177006 0.178677 0.176583 0.236191 0.264441 0.184802 0.187707 0.167044 0.162477 0.165836 0.163941 0.158271 0.166207 0.315459 0.220628 0.148836 0.416016 0.176114 0.175613 0.216660 0.150902 1.00000 -101.56232 -19.15809 -14.47256 -14.45945 -14.36579 -10.30056 -10.29851 -10.26214 -10.25463 -10.24526 -10.19823 -10.19719 -10.19417 -10.19361 -10.19027 -10.18971 -10.18919 -10.18446 -10.17204 -10.17007 -10.16376 -10.16358 -9.47688 -7.24130 -7.23181 -7.23149 -1.16973 -1.06092 -0.97602 -0.93291 -0.90194 -0.86856 -0.85156 -0.80042 -0.79278 -0.76799 -0.75905 -0.71831 -0.71574 -0.69643 -0.69141 -0.68546 -0.64977 -0.63235 -0.61950 -0.59873 -0.59149 -0.56410 -0.55983 -0.54313 -0.52332 -0.51777 -0.50833 -0.49363 -0.49050 -0.48568 -0.47098 -0.46239 -0.45628 -0.44236 -0.44058 -0.44016 -0.43135 -0.42443 -0.42274 -0.40712 -0.39968 -0.38926 -0.38441 -0.37849 -0.36975 -0.36510 -0.36351 -0.35681 -0.35371 -0.35098 -0.34842 -0.33402 -0.33098 -0.32590 -0.32322 -0.31882 -0.29589 -0.27537 -0.25337 -0.07546 -0.03364 -0.03014 -0.01992 -0.01223 0.00113 0.00228 0.00377 0.00567 0.01919 0.02085 0.02506 0.02803 0.03057 0.03341 0.04157 0.04464 0.04562 0.04746 0.04986 0.05603 0.05703 0.06287 0.06358 0.06686 0.06973 0.07432 0.07624 0.08404 0.08626 0.09152 0.09377 0.09559 0.10212 0.10448 0.10740 0.11067 0.11190 0.11492 0.11825 0.12188 0.12210 0.12308 0.12739 0.13220 0.13607 0.13707 0.13819 0.14132 0.14298 0.14654 0.15186 0.15288 0.15718 0.15861 0.16174 0.16341 0.16921 0.17129 0.17407 0.17680 0.17948 0.18088 0.18416 0.18767 0.19067 0.19226 0.19641 0.19972 0.20226 0.20262 0.20635 0.20834 0.20970 0.21305 0.21519 0.21826 0.21932 0.21971 0.22356 0.22477 0.22665 0.22930 0.23288 0.23404 0.23680 0.24050 0.24389 0.24493 0.25303 0.25606 0.25768 0.26041 0.26395 0.26617 0.26832 0.27298 0.27543 0.27613 0.28002 0.28384 0.28705 0.29017 0.29200 0.29534 0.29893 0.30161 0.30520 0.31055 0.31146 0.31437 0.31646 0.32020 0.32768 0.32954 0.33330 0.33897 0.34196 0.34675 0.35199 0.35409 0.36401 0.36922 0.37164 0.37805 0.37953 0.38821 0.39403 0.40228 0.40960 0.41228 0.41883 0.42583 0.42928 0.43834 0.44811 0.45331 0.45706 0.46645 0.46898 0.48799 0.49413 0.49461 0.50539 0.50756 0.51647 0.52422 0.52959 0.53262 0.53958 0.55338 0.55494 0.55942 0.56266 0.56703 0.56967 0.57234 0.58097 0.58535 0.58971 0.59819 0.60849 0.61437 0.61834 0.62119 0.62348 0.62846 0.63433 0.63825 0.64972 0.65360 0.65839 0.66222 0.66772 0.66903 0.67790 0.68048 0.68633 0.68904 0.69129 0.69514 0.69611 0.70390 0.70935 0.71114 0.71205 0.71513 0.71776 0.72782 0.73688 0.73860 0.74015 0.75143 0.75723 0.75942 0.76160 0.76494 0.77066 0.78431 0.78750 0.78895 0.79372 0.80770 0.81170 0.82022 0.83074 0.83699 0.83953 0.84730 0.85456 0.85689 0.85961 0.86525 0.86676 0.86877 0.87038 0.88525 0.89202 0.89756 0.90001 0.90816 0.91661 0.91805 0.93828 0.94261 0.94637 0.95476 0.96290 0.97786 0.98771 0.99748 1.01073 1.01283 1.01738 1.02133 1.03877 1.05493 1.06069 1.07285 1.07796 1.08284 1.09294 1.10238 1.10517 1.12301 1.13120 1.14567 1.15293 1.15569 1.17448 1.18587 1.19756 1.20938 1.22672 1.24517 1.25418 1.25702 1.26628 1.27100 1.27966 1.28148 1.29526 1.29910 1.31000 1.31620 1.32977 1.35277 1.35791 1.36321 1.38594 1.41159 1.42382 1.43876 1.45335 1.46773 1.47898 1.48637 1.49017 1.49273 1.49739 1.50648 1.51162 1.52631 1.53625 1.54077 1.54478 1.54743 1.55897 1.56525 1.57366 1.57980 1.58193 1.58742 1.60663 1.61354 1.61476 1.62336 1.62832 1.63383 1.63751 1.64458 1.65875 1.66115 1.66975 1.67678 1.68403 1.68781 1.69116 1.69304 1.70838 1.71305 1.71843 1.72359 1.72895 1.73680 1.74159 1.75937 1.76201 1.76924 1.77347 1.77432 1.79485 1.80426 1.80618 1.81276 1.82680 1.82886 1.83385 1.84584 1.86840 1.87268 1.87779 1.88668 1.89891 1.90516 1.90980 1.91552 1.92680 1.93545 1.94843 1.95097 1.95369 1.96395 1.97083 1.98551 1.99226 2.00748 2.02090 2.03512 2.04900 2.05477 2.05985 2.07942 2.08006 2.08290 2.09718 2.10934 2.12006 2.13634 2.14696 2.16095 2.17045 2.18237 2.19086 2.19945 2.21606 2.22588 2.23376 2.25511 2.26221 2.27084 2.27364 2.27640 2.29413 2.30455 2.31537 2.32128 2.32660 2.34969 2.35877 2.36442 2.39908 2.40475 2.41079 2.42151 2.42959 2.44212 2.44437 2.44950 2.46694 2.47041 2.48242 2.49347 2.50244 2.52302 2.53499 2.53899 2.54608 2.55401 2.55709 2.56029 2.58341 2.58846 2.59539 2.60604 2.61890 2.62775 2.63152 2.64615 2.65872 2.66695 2.67257 2.67824 2.68088 2.68603 2.69669 2.71077 2.71791 2.72555 2.73755 2.75417 2.75508 2.76241 2.76692 2.77003 2.78281 2.81121 2.81427 2.82288 2.82508 2.83134 2.83569 2.85207 2.85335 2.87177 2.88219 2.89359 2.90233 2.90610 2.91731 2.92800 2.93328 2.93766 2.94870 2.96635 2.97031 2.99671 3.02353 3.03008 3.04429 3.05169 3.08581 3.08734 3.09999 3.10534 3.11482 3.13347 3.14092 3.15014 3.17282 3.18843 3.21653 3.24379 3.24645 3.28165 3.30150 3.32233 3.33598 3.35406 3.37322 3.44241 3.44631 3.49656 3.49862 3.54059 3.60058 3.60996 3.64262 3.66490 3.67614 3.68912 3.74832 3.76989 3.79294 3.79666 3.81013 3.81423 3.83053 3.84184 3.84698 3.86167 3.88975 3.89831 3.95782 3.98629 3.99235 4.04646 4.09488 4.13107 4.14601 4.14791 4.16577 4.19809 4.29967 4.32902 4.35368 4.41607 4.42069 4.45293 4.74277 4.82782 4.83276 5.11956 5.20250 5.43532 5.46606 5.66220 9.76949 23.56354 23.73345 23.80928 23.84516 23.88409 23.89622 23.90394 23.92129 23.94329 23.95086 23.95240 23.98294 24.00158 24.00818 24.06389 24.08850 24.16915 25.82704 26.11700 26.59364 35.44076 35.49268 35.63569 49.95746 215.76072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl 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 H H H H H H 0.327903 -0.309307 0.263727 -0.193203 -0.173113 0.350877 0.583589 0.042151 -1.019282 -0.207007 -0.766382 -0.360287 -0.490048 -0.607826 0.177402 0.058342 -0.193617 -0.472735 -0.739651 -0.872775 0.046860 0.958447 0.190613 0.173314 0.175204 0.174225 0.175852 0.239449 0.265913 0.181550 0.191839 0.168201 0.162986 0.166846 0.165918 0.159678 0.166399 0.313521 0.222691 0.151316 0.417260 0.179791 0.179391 0.220688 0.153292 1.00000 5.35147778e+00 1.29168063e+00 5.44136263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.6021 3.2831 1.3831 14.0609 -128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764 -5.8897 -2.4645 8.3542 11.1240 0.9136 5.2764 216.7966 -5.6813 16.0692 56.2140 35.2839 -5.0689 22.1539 30.3801 44.1369 25.3114 -8795.8257 -2963.7776 -782.1047 123.0373 14.0646 39.8384 202.6799 19.5852 -18.6961 -1817.2119 -1387.2205 -563.2081 31.9757 106.4010 76.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1361.5084779 8.145E-9 4.323E-6 -9.2918095,6.7583721,2.5334374,1.8155232,-5.0744459,4.0673105 C01 [X(C17H23Cl1N3O1)] 4.030911 3.7727133 0.3481782 0.000007448 0.000006522 -0.000003241 -0.000001606 -0.000000167 0.000008799 0.000007520 0.000000832 0.000009812 -0.000012437 0.000008784 -0.000007504 0.000005275 0.000008431 -0.000003519 0.000007992 -0.000011184 -0.000007270 -0.000002149 0.000006057 0.000009567 -0.000005607 0.000001575 0.000001409 -0.000004173 -0.000001448 -0.000007436 0.000006072 0.000000080 -0.000001549 -0.000001176 0.000004013 0.000003139 0.000000867 -0.000002255 0.000000808 0.000003228 0.000000090 -0.000007834 -0.000001151 -0.000003580 0.000002860 0.000001430 0.000000725 -0.000001967 -0.000003052 -0.000008973 -0.000007471 -0.000001351 -0.000000235 0.000000117 -0.000001289 -0.000000207 -0.000002664 0.000004957 0.000003299 -0.000004507 0.000005148 0.000005558 0.000000910 -0.000005786 0.000004743 0.000006688 -0.000013327 -0.000009158 -0.000002265 0.000000457 0.000000249 0.000000805 0.000000094 -0.000000385 0.000000557 0.000000316 -0.000000291 0.000000063 -0.000000488 0.000001598 -0.000001094 -0.000001396 0.000000389 -0.000001076 -0.000002810 0.000000838 0.000001999 0.000000360 -0.000000440 -0.000001405 0.000001886 0.000002917 -0.000000327 -0.000002718 -0.000001083 0.000000799 -0.000000884 -0.000002500 0.000000548 -0.000001946 -0.000000083 0.000000999 -0.000002654 -0.000001400 -0.000000475 -0.000000173 -0.000001820 0.000000878 0.000000425 0.000000440 0.000000746 0.000001428 -0.000000374 0.000000882 -0.000000490 -0.000003599 0.000001442 0.000001412 0.000002510 0.000002642 -0.000001352 -0.000001276 -0.000000492 0.000011985 -0.000010424 0.000010082 -0.000000810 -0.000000235 -0.000000764 0.000000446 0.000001573 -0.000003700 0.000000252 -0.000000956 0.000001152 -0.000000174 0.000000850 -0.000001142 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.3026,-3.0967,-.175;2.0176,1.2625,1.8186;1.7432,2.5184,-.7004;1.284,3.3286,.2808;.579,4.1441,-1.6274;2.1574,.42,.6583;3.2153,-.7398,.8491;.8593,-.3597,.3266;2.8221,-1.7391,-.2719;1.3284,-1.4878,-.6093;2.6467,1.3822,-.4381;-.3593,.4302,-.1803;3.0308,-1.3884,2.2361;4.6786,-.2914,.7392;-1.6083,-.4227,-.1901;1.3115,3.0479,-1.846;-2.3057,-.6768,.9965;-2.0741,-1.0084,-1.3709;-3.4353,-1.4918,1.0132;-3.2024,-1.8277,-1.3777;.5722,4.2909,-.3012;-3.8689,-2.0603,-.1805;.5586,-.8061,1.2801;3.0057,-2.7658,.051;3.4419,-1.5721,-1.1566;1.2186,-1.1726,-1.6513;.713,-2.3798,-.4853;2.7677,.8758,-1.394;3.5984,1.8212,-.1427;-.1778,.7967,-1.1925;-.5265,1.297,.4661;3.7166,-2.2345,2.3265;3.2667,-.6859,3.0404;2.0207,-1.7724,2.3971;5.3355,-1.1404,.9492;4.9377,.0717,-.2584;4.9102,.4932,1.4667;1.5638,.7772,2.5197;1.545,2.6095,-2.8033;-1.9667,-.23,1.9258;1.4271,3.0409,1.2543;-3.9694,-1.678,1.9369;-3.5542,-2.2745,-2.2993;.072,5.0645,.2601;-1.5528,-.8255,-2.3044; Gaussian 16 GINC-BELVIS5 APULGAR Optimization metconazole_trans CONF22 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.3026,-3.0967,-.175;2.0176,1.2625,1.8186;1.7432,2.5184,-.7004;1.284,3.3286,.2808;.579,4.1441,-1.6274;2.1574,.42,.6583;3.2153,-.7398,.8491;.8593,-.3597,.3266;2.8221,-1.7391,-.2719;1.3284,-1.4878,-.6093;2.6467,1.3822,-.4381;-.3593,.4302,-.1803;3.0308,-1.3884,2.2361;4.6786,-.2914,.7392;-1.6083,-.4227,-.1901;1.3115,3.0479,-1.846;-2.3057,-.6768,.9965;-2.0741,-1.0084,-1.3709;-3.4353,-1.4918,1.0132;-3.2024,-1.8277,-1.3777;.5723,4.2909,-.3012;-3.8689,-2.0603,-.1805;.5586,-.8061,1.2801;3.0057,-2.7658,.051;3.4419,-1.5721,-1.1566;1.2186,-1.1726,-1.6513;.7129,-2.3798,-.4853;2.7677,.8758,-1.394;3.5984,1.8212,-.1427;-.1778,.7967,-1.1925;-.5265,1.297,.4661;3.7166,-2.2345,2.3265;3.2667,-.6859,3.0404;2.0207,-1.7724,2.3971;5.3355,-1.1404,.9492;4.9377,.0717,-.2584;4.9102,.4932,1.4667;1.5638,.7772,2.5197;1.545,2.6095,-2.8033;-1.9667,-.23,1.9258;1.4271,3.0409,1.2543;-3.9694,-1.678,1.9369;-3.5542,-2.2745,-2.2993;.072,5.0645,.2601;-1.5528,-.8255,-2.3044; Optimization metconazole_trans CONF22 octanol Redundant internal coordinates found in file. (old form). 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.769 1.4407 0.9659 1.3528 1.4752 1.3338 1.3309 1.0252 1.3365 1.3343 1.5814 1.5501 1.5386 1.5524 1.5422 1.5344 1.5391 1.5381 1.095 1.5518 1.0918 1.0931 1.0941 1.0908 1.0885 1.0889 1.5125 1.0916 1.0942 1.0929 1.0937 1.0925 1.0938 1.0927 1.0948 1.3997 1.3979 1.0785 1.393 1.0854 1.3944 1.0848 1.3915 1.0831 1.3898 1.0829 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.6597 122.7022 105.9845 131.045 107.2993 118.2497 133.8553 104.8042 113.3636 112.6571 103.8342 102.542 109.382 115.3633 102.4457 109.6913 114.5188 110.3893 112.2055 107.5453 104.0979 118.4035 104.3998 114.676 108.321 106.1911 107.2523 110.4361 110.0257 112.2406 110.1871 106.7197 106.2519 109.7166 110.9943 110.5061 112.7002 106.6974 114.4286 105.6816 105.8393 111.7282 109.679 109.1922 111.5178 110.2609 109.4632 108.7008 108.9244 107.8905 108.9593 111.4334 113.0128 107.5255 107.2075 108.4752 109.3991 112.8721 111.3206 106.9009 107.5541 108.5654 120.5548 121.1262 118.293 111.2553 122.0712 126.6729 121.3608 119.7039 118.935 121.3271 119.7416 118.9313 118.7831 120.7117 120.5048 118.8289 120.6236 120.5475 110.6373 122.6064 126.7562 119.2947 119.2981 121.4068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -71.4394 44.4513 169.9611 176.0612 -11.5756 1.4113 173.7744 51.802 175.1581 -69.0837 -135.0237 -11.6675 104.0906 -1.1297 179.1442 -175.1583 5.1156 -1.2366 178.6523 -171.8935 7.9953 0.3886 -179.9008 0.5363 -179.3468 161.0731 43.8197 -77.188 39.3388 -77.9145 161.0777 -83.5804 159.1663 38.1585 -162.6118 68.6934 -49.09 -40.3969 -169.0918 73.1248 78.3998 -50.295 -168.0785 -58.2254 -178.2644 60.5135 -179.5296 60.4314 -60.7907 65.5392 -54.4998 -175.7219 -23.8597 -146.4524 95.9939 92.894 -29.6987 -147.2523 -147.1659 90.2415 -27.3122 175.8524 -65.6631 56.7902 63.6909 -177.8247 -55.3713 -59.0184 59.466 -178.0806 176.2818 -64.8325 57.5513 -67.484 51.4017 173.7855 54.0986 172.9843 -64.6319 25.6634 -93.8141 148.5119 156.5923 37.1148 -80.5591 -85.0235 155.4989 37.825 -168.5638 70.5779 -47.9612 67.8495 -53.0088 -171.5479 -51.7292 -172.5875 68.8734 -0.6827 118.278 -122.4496 120.783 -120.2563 -0.9839 -120.4332 -1.4726 117.7999 78.1651 -99.9498 -160.0693 21.8158 -42.7527 139.1324 -178.095 2.1099 0.0723 -179.7227 178.0766 -1.9863 -0.0799 179.8573 0.055 -179.7472 179.8516 0.0494 -0.0403 179.9131 -179.9779 -0.0246 -179.9573 -0.1807 -0.1547 179.6219 179.9501 0.1735 -0.0033 -179.7799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00181 0.00325 0.00438 0.00463 0.00535 0.00737 0.00769 0.00874 0.01366 0.01554 0.01709 0.01738 0.01789 0.02037 0.02079 0.02222 0.02353 0.02433 0.02587 0.02653 0.02823 0.02867 0.02922 0.03676 0.03874 0.04148 0.04195 0.04220 0.04299 0.04470 0.04504 0.04577 0.04641 0.04703 0.04761 0.04865 0.05071 0.05272 0.05679 0.05905 0.06166 0.06377 0.06432 0.06723 0.07050 0.07523 0.08125 0.08629 0.08704 0.09373 0.10058 0.10161 0.10858 0.11236 0.11523 0.11542 0.11827 0.11852 0.12269 0.12296 0.12583 0.13366 0.14443 0.14693 0.14957 0.15167 0.15561 0.16287 0.17224 0.17605 0.18142 0.18623 0.19222 0.19514 0.20122 0.20426 0.21132 0.22651 0.22978 0.23501 0.24891 0.24924 0.25714 0.26100 0.26453 0.26941 0.27407 0.27976 0.28614 0.29355 0.30761 0.31270 0.32600 0.32817 0.32923 0.33016 0.33140 0.33275 0.33323 0.33529 0.33619 0.33756 0.33838 0.34092 0.34217 0.34385 0.34916 0.35312 0.35488 0.35654 0.35970 0.36124 0.37271 0.37455 0.37755 0.38664 0.41186 0.41657 0.41807 0.42413 0.46196 0.46297 0.47346 0.50046 0.50252 0.52050 0.58735 0.65173 Angle between quadratic step and forces= 75.84 degrees. 1 2 0.00010611 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34300 2.72256 1.82522 2.55637 2.78768 2.52057 2.51507 1.93729 2.52562 2.52147 2.98837 2.92935 2.90762 2.93368 2.91436 2.89955 2.90840 2.90655 2.06917 2.93249 2.06326 2.06563 2.06763 2.06126 2.05688 2.05765 2.85814 2.06287 2.06771 2.06531 2.06675 2.06461 2.06706 2.06498 2.06878 2.64497 2.64174 2.03803 2.63236 2.05113 2.63502 2.04989 2.62946 2.04681 2.62640 2.04643 2.03860 1.91392 2.14156 1.84978 2.28717 1.87273 2.06385 2.33622 1.82918 1.97857 1.96624 1.81225 1.78970 1.90908 2.01347 1.78801 1.91447 1.99873 1.92666 1.95836 1.87702 1.81685 2.06653 1.82212 2.00147 1.89056 1.85338 1.87191 1.92747 1.92031 1.95897 1.92313 1.86261 1.85444 1.91492 1.93722 1.92870 1.96699 1.86222 1.99716 1.84449 1.84724 1.95002 1.91426 1.90576 1.94635 1.92442 1.91049 1.89719 1.90109 1.88304 1.90170 1.94488 1.97244 1.87667 1.87112 1.89325 1.90938 1.96999 1.94291 1.86577 1.87717 1.89482 2.10408 2.11405 2.06460 1.94177 2.13054 2.21086 2.11815 2.08923 2.07581 2.11756 2.08989 2.07574 2.07316 2.10682 2.10321 2.07396 2.10528 2.10395 1.93098 2.13989 2.21231 2.08209 2.08215 2.11895 -1.24685 0.77582 2.96638 3.07285 -0.20203 0.02463 3.03294 0.90411 3.05709 -1.20574 -2.35661 -0.20364 1.81672 -0.01972 3.12666 -3.05709 0.08928 -0.02158 3.11807 -3.00011 0.13954 0.00678 -3.13986 0.00936 -3.13019 2.81126 0.76480 -1.34719 0.68659 -1.35986 2.81134 -1.45875 2.77798 0.66599 -2.83811 1.19893 -0.85678 -0.70506 -2.95121 1.27627 1.36834 -0.87781 -2.93352 -1.01622 -3.11130 1.05616 -3.13338 1.05473 -1.06100 1.14387 -0.95120 -3.06693 -0.41643 -2.55608 1.67541 1.62131 -0.51834 -2.57004 -2.56853 1.57501 -0.47669 3.06920 -1.14604 0.99118 1.11162 -3.10363 -0.96641 -1.03006 1.03788 -3.10809 3.07670 -1.13154 1.00446 -1.17782 0.89713 3.03313 0.94420 3.01915 -1.12804 0.44791 -1.63737 2.59202 2.73305 0.64777 -1.40602 -1.48394 2.71397 0.66017 -2.94199 1.23182 -0.83708 1.18420 -0.92518 -2.99408 -0.90285 -3.01222 1.20207 -0.01192 2.06434 -2.13715 2.10806 -2.09887 -0.01717 -2.10196 -0.02570 2.05600 1.36424 -1.74445 -2.79374 0.38076 -0.74617 2.42832 -3.10834 0.03682 0.00126 -3.13675 3.10802 -0.03467 -0.00139 3.13910 0.00096 -3.13718 3.13900 0.00086 -0.00070 3.14008 -3.14121 -0.00043 -3.14085 -0.00315 -0.00270 3.13499 3.14072 0.00303 -0.00006 -3.13775 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.85813 2.06288 2.06771 2.06531 2.06675 2.06461 2.06706 2.06498 2.06878 2.64497 2.64174 2.03803 2.63235 2.05113 2.63502 2.04989 2.62947 2.04682 2.62641 2.04643 2.03860 1.91391 2.14158 1.84979 2.28714 1.87273 2.06375 2.33634 1.82918 1.97855 1.96623 1.81227 1.78971 1.90910 2.01343 1.78802 1.91447 1.99876 1.92664 1.95834 1.87702 1.81682 2.06654 1.82213 2.00146 1.89058 1.85340 1.87190 1.92744 1.92033 1.95896 1.92315 1.86261 1.85445 1.91490 1.93721 1.92871 1.96700 1.86221 1.99718 1.84447 1.84726 1.94997 1.91430 1.90576 1.94635 1.92441 1.91051 1.89720 1.90107 1.88304 1.90172 1.94488 1.97244 1.87668 1.87112 1.89324 1.90936 1.96999 1.94293 1.86578 1.87717 1.89481 2.10407 2.11407 2.06460 1.94176 2.13055 2.21086 2.11815 2.08923 2.07580 2.11755 2.08990 2.07574 2.07317 2.10680 2.10320 2.07398 2.10526 2.10395 1.93098 2.13990 2.21231 2.08210 2.08216 2.11892 -1.24683 0.77584 2.96637 3.07286 -0.20180 0.02458 3.03310 0.90398 3.05689 -1.20595 -2.35666 -0.20375 1.81660 -0.01965 3.12667 -3.05710 0.08922 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-0.00006 -3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000431 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.871974e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.769 1.4407 0.9659 1.3528 1.4752 1.3338 1.3309 1.0252 1.3365 1.3343 1.5814 1.5501 1.5386 1.5524 1.5422 1.5344 1.5391 1.5381 1.095 1.5518 1.0918 1.0931 1.0941 1.0908 1.0885 1.0889 1.5125 1.0916 1.0942 1.0929 1.0937 1.0925 1.0938 1.0927 1.0948 1.3997 1.3979 1.0785 1.393 1.0854 1.3944 1.0848 1.3915 1.0831 1.3898 1.0829 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.6597 122.7022 105.9845 131.045 107.2993 118.2497 133.8553 104.8042 113.3636 112.6571 103.8342 102.542 109.382 115.3633 102.4457 109.6913 114.5188 110.3893 112.2055 107.5453 104.0979 118.4035 104.3998 114.676 108.321 106.1911 107.2523 110.4361 110.0257 112.2406 110.1871 106.7197 106.2519 109.7166 110.9943 110.5061 112.7002 106.6974 114.4286 105.6816 105.8393 111.7282 109.679 109.1922 111.5178 110.2609 109.4632 108.7008 108.9244 107.8905 108.9593 111.4334 113.0128 107.5255 107.2075 108.4752 109.3991 112.8721 111.3206 106.9009 107.5541 108.5654 120.5548 121.1262 118.293 111.2553 122.0712 126.6729 121.3608 119.7039 118.935 121.3271 119.7416 118.9313 118.7831 120.7117 120.5048 118.8289 120.6236 120.5475 110.6373 122.6064 126.7562 119.2947 119.2981 121.4068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -71.4394 44.4513 169.9611 176.0612 -11.5756 1.4113 173.7744 51.802 175.1581 -69.0837 -135.0237 -11.6675 104.0906 -1.1297 179.1442 -175.1583 5.1156 -1.2366 178.6523 -171.8935 7.9953 0.3886 -179.9008 0.5363 -179.3468 161.0731 43.8197 -77.188 39.3388 -77.9145 161.0777 -83.5804 159.1663 38.1585 -162.6118 68.6934 -49.09 -40.3969 -169.0918 73.1248 78.3998 -50.295 -168.0785 -58.2254 -178.2644 60.5135 -179.5296 60.4314 -60.7907 65.5392 -54.4998 -175.7219 -23.8597 -146.4524 95.9939 92.894 -29.6987 -147.2523 -147.1659 90.2415 -27.3122 175.8524 -65.6631 56.7902 63.6909 -177.8247 -55.3713 -59.0184 59.466 -178.0806 176.2818 -64.8325 57.5513 -67.484 51.4017 173.7855 54.0986 172.9843 -64.6319 25.6634 -93.8141 148.5119 156.5923 37.1148 -80.5591 -85.0235 155.4989 37.825 -168.5638 70.5779 -47.9612 67.8495 -53.0088 -171.5479 -51.7292 -172.5875 68.8734 -0.6827 118.278 -122.4496 120.783 -120.2563 -0.9839 -120.4332 -1.4726 117.7999 78.1651 -99.9498 -160.0693 21.8158 -42.7527 139.1324 -178.095 2.1099 0.0723 -179.7227 178.0766 -1.9863 -0.0799 179.8573 0.055 -179.7472 179.8516 0.0494 -0.0403 179.9131 -179.9779 -0.0246 -179.9573 -0.1807 -0.1547 179.6219 179.9501 0.1735 -0.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1990.5362767826 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561845603 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.749967 0.000000 9.024936 2.828122 0.000000 9.212736 2.678058 1.352774 0.000000 9.440950 4.716895 2.204048 2.191693 0.000000 8.289306 1.440718 2.533960 3.060248 4.645969 0.000000 8.897087 2.526541 3.896674 4.539235 6.077530 1.581375 0.000000 6.761041 2.489825 3.181109 3.712884 4.917393 1.550143 2.443018 0.000000 8.237859 3.745279 4.412984 5.324749 6.440638 2.443149 1.552437 2.472571 0.000000 6.837175 3.732842 4.028704 4.898155 5.772079 2.435959 2.499427 1.539060 1.551808 0.000000 9.128050 2.345893 1.475177 2.482430 3.649445 1.538646 2.546203 2.610315 3.130659 3.162947 0.000000 6.072507 3.215288 3.008619 3.363556 4.094834 2.652714 3.899508 1.538079 3.851651 2.590548 3.163668 0.000000 8.841775 2.868429 5.054129 5.396709 7.179645 2.553957 1.542213 3.069220 2.541011 3.317335 3.869790 4.543016 0.000000 10.408111 3.265019 4.310851 4.983710 6.487001 2.620868 1.534377 3.842095 2.562196 3.804418 2.883600 5.171633 2.481822 0.000000 4.560527 4.474574 4.488136 4.760145 5.263637 3.950949 4.944416 2.521852 4.622485 3.151828 4.628623 1.512460 5.323528 6.356481 0.000000 9.181203 4.137126 1.333826 2.145426 1.336498 3.727279 5.023394 4.066424 5.260697 4.701278 2.557212 3.523955 6.268970 5.400970 4.828263 0.000000 4.026133 4.809099 5.429803 5.425933 6.200592 4.608289 5.523314 3.250618 5.388076 4.055003 5.551944 2.529608 5.524595 6.999609 1.399659 5.919220 0.000000 4.026669 5.663214 5.240283 5.728387 5.801168 4.905440 5.742669 3.450648 5.070895 3.519455 5.373205 2.535290 6.262155 7.110888 1.397946 5.304899 2.401693 0.000000 2.733954 6.161831 6.770163 6.785520 7.406097 5.921012 6.694936 4.494028 6.392707 5.032388 6.881617 3.818405 6.581485 8.206703 2.434914 7.163483 1.392985 2.787513 0.000000 2.732663 6.856675 6.618702 7.033163 7.072763 6.158300 6.879618 4.642950 6.125752 4.608032 6.737850 3.822978 7.218393 8.303670 2.434245 6.660806 2.786643 1.394395 2.425552 0.000000 9.439589 3.969162 2.161505 1.330919 1.334306 4.291504 5.797995 4.701493 6.436122 5.836092 3.575299 3.973321 6.688556 6.240294 5.194711 2.116111 5.885942 6.019152 7.157303 7.269382 0.000000 1.769039 7.048993 7.261664 7.470291 7.769980 6.570516 7.279409 5.050270 6.699299 5.246291 7.373665 4.303522 7.341469 8.776905 2.791488 7.463564 2.396474 2.396859 1.391452 1.389831 7.750898 0.000000 6.458912 2.588014 4.047027 4.315158 5.741008 2.108574 2.692216 1.094955 2.898668 2.151067 3.478688 2.122221 2.713797 4.187059 2.646474 5.019227 2.881221 3.741603 4.061072 4.717250 5.336703 4.827949 0.000000 8.317946 4.508666 5.484702 6.337115 7.513575 3.352320 2.187650 3.236157 1.091831 2.209702 4.192157 4.646621 2.583159 3.065125 5.180436 6.345706 5.785246 5.560073 6.635883 6.439083 7.472819 6.914588 3.367376 0.000000 8.930537 4.349190 4.452650 5.544317 6.410416 2.985359 2.183369 3.215553 1.093083 2.184868 3.142651 4.405822 3.422473 2.600662 5.268724 5.133992 6.202627 5.548876 7.211803 6.652925 6.583399 7.391854 3.851949 1.753174 0.000000 6.957574 4.313768 3.847508 4.898778 5.355125 2.958384 3.228994 2.168426 2.189708 1.094141 3.168324 2.687467 4.294506 4.296768 3.269352 4.225982 4.435949 3.308706 5.372165 4.477675 5.664823 5.369774 3.027045 2.937682 2.312452 0.000000 6.066044 4.502894 5.010036 5.787777 6.624502 3.351559 3.275966 2.182067 2.214572 1.090774 4.230155 3.023012 3.709602 4.646156 3.050442 5.627560 3.769359 3.229933 4.499058 4.053542 6.674693 4.603079 2.369928 2.386068 2.924107 1.752921 0.000000 9.077225 3.321630 2.056422 3.320022 3.940437 2.189099 2.800390 2.851085 2.846041 2.876444 1.088454 3.383696 4.286439 3.092590 4.720633 2.653790 5.819298 5.195552 7.062335 6.553725 4.204394 7.357852 3.854815 3.925068 2.550117 2.581040 3.955582 0.000000 10.169251 2.580287 2.058784 2.794264 4.088660 2.163656 2.772950 3.532548 3.646288 4.039823 1.088860 4.195134 4.035159 2.531313 5.669774 3.104105 6.511190 6.456941 7.860263 7.816023 3.909187 8.415931 4.262314 4.629230 3.544991 4.111209 5.107971 1.774703 0.000000 6.515931 3.755443 2.626180 3.273757 3.459329 3.003370 4.247600 2.172602 4.034506 2.797812 2.981568 1.091626 5.179278 5.338477 2.130239 2.777208 3.389786 2.624201 4.551173 4.008772 3.683195 4.776109 3.037248 4.936875 4.326087 2.457406 3.373995 2.953439 4.051039 0.000000 6.521213 2.881503 2.829236 2.727559 3.702874 2.830083 4.277431 2.164360 4.579938 3.514608 3.300692 1.094186 4.795694 5.448886 2.135000 3.433658 2.709702 3.329356 4.066597 4.508177 3.280174 4.781340 2.502642 5.399586 5.158829 3.691622 3.995017 3.806492 4.202402 1.767132 0.000000 9.399297 3.920908 5.970506 6.407088 8.134229 3.501524 2.160583 3.959691 2.792358 3.857504 4.676373 5.477017 1.092916 2.687153 6.162000 7.148276 6.361107 6.978972 7.309281 7.858697 7.705388 7.990947 3.620529 2.442445 3.556152 4.815675 4.116921 4.941322 4.749734 6.061185 5.825534 0.000000 9.464899 2.617066 5.155794 5.259519 7.234759 2.850988 2.192542 3.642416 3.504081 4.209641 4.094092 4.976617 1.093676 2.728482 5.854161 6.452956 5.935458 6.934552 7.048102 7.916633 6.572280 7.948622 3.232213 3.651173 4.293144 5.142393 4.671362 4.727781 4.065423 5.655093 4.994747 1.763653 0.000000 7.874011 3.089524 5.299329 5.571507 7.299385 2.801577 2.211215 2.762585 2.786887 3.098212 4.287422 4.142335 1.092542 3.465015 4.656693 6.460804 4.677597 5.616815 5.635731 6.444593 6.792843 6.435389 2.078257 2.731512 3.832578 4.170467 3.222891 4.684379 4.674799 4.931410 4.431519 1.759146 1.774001 0.000000 10.874726 4.187846 5.386305 6.069033 7.562377 3.552442 2.160028 4.586235 2.857768 4.313533 3.939212 6.014379 2.651300 1.093839 7.073095 6.445670 7.655386 7.765432 8.778016 8.875942 7.331483 9.318977 4.799974 2.979385 2.864653 4.869525 4.996162 4.018586 3.602897 6.223773 6.366899 2.390596 2.976521 3.672015 0.000000 10.719550 3.776100 4.048021 4.924204 6.120266 2.948181 2.202670 4.142648 2.784797 3.947433 2.645410 5.309644 3.462749 1.092739 6.564942 4.952494 7.389284 7.181178 8.612054 8.433364 6.071291 9.061327 4.723736 3.446705 2.397094 4.161727 4.889743 2.577810 2.206366 5.250371 5.646589 3.673041 3.774664 4.354423 1.756570 0.000000 10.949114 3.013748 4.339045 4.753432 6.454638 2.869981 2.185010 4.293827 3.516566 4.589504 3.088988 5.521207 2.768489 1.094751 6.787781 5.518196 7.325217 7.686792 8.590231 8.904553 6.030391 9.290102 4.545243 4.031440 3.647303 5.111216 5.448019 3.594465 2.464677 5.748974 5.586144 3.099094 2.562760 3.787840 1.765587 1.776039 0.000000 8.331658 0.965867 3.665139 3.405955 5.431850 1.986174 2.796353 2.568832 3.963398 3.870013 3.207448 3.333039 2.631038 3.743512 4.341126 4.927388 4.405406 5.617830 5.692877 6.685242 4.613771 6.697569 2.248179 4.552691 4.749953 4.617233 4.440809 4.095899 3.509677 4.100488 2.976080 3.707094 2.304697 2.593174 4.513246 4.427047 3.519616 0.000000 9.292913 4.837375 2.114197 3.177570 2.161267 4.141436 5.229521 4.368312 5.191283 4.652773 2.883409 3.905843 6.601998 5.548258 5.095703 1.078481 6.329778 5.314069 7.495952 6.652769 3.167603 7.615592 5.414195 6.258975 4.878063 3.967092 5.564047 2.546910 3.452009 2.974740 4.086952 7.382084 6.926235 6.817004 6.519991 4.942394 5.834021 5.629595 0.000000 4.874361 4.255992 5.311732 5.092780 6.183768 4.363133 5.317128 3.249684 5.480813 4.343546 5.428723 2.730475 5.139336 6.750627 2.154704 5.976439 1.085411 3.389038 2.140457 3.872012 5.643094 3.377101 2.669452 5.888098 6.368304 4.881641 4.197028 5.887121 6.281396 3.738691 2.556652 6.039730 5.370170 4.301205 7.423221 7.247892 6.930009 3.719111 6.539065 0.000000 9.219585 1.957025 2.047870 1.025169 3.200140 2.785235 4.201828 3.570248 5.208057 4.898155 2.665193 3.473449 4.811892 4.684171 4.826597 3.102473 5.274546 5.962106 6.651702 7.215426 2.170935 7.491872 3.943906 6.136605 5.581363 5.122458 5.737564 3.674021 2.855480 3.687600 2.734750 5.849915 4.523616 4.982591 5.731653 4.840339 4.320635 2.596937 4.082189 4.761004 0.000000 2.872289 6.671167 7.563051 7.443552 8.203007 6.601042 7.326872 5.258074 7.141862 5.880969 7.666728 4.686171 7.012552 8.839921 3.416855 8.033213 2.157475 3.870628 1.083127 3.405412 7.827106 2.153918 4.657723 7.306959 8.031710 6.328199 5.318217 7.937570 8.593029 5.503933 4.781961 7.715959 7.386718 6.008491 9.372585 9.338984 9.153252 6.081487 8.441619 2.471371 7.201084 0.000000 2.871485 7.778941 7.320619 7.839580 7.663758 6.973473 7.621902 5.480900 6.712160 5.226282 7.435485 4.691769 8.044656 8.996811 3.415286 7.225538 3.869562 2.157651 3.405769 1.082923 8.007746 2.152736 5.646477 6.985478 7.123505 4.941002 4.637877 7.121085 8.519647 4.696539 5.437803 8.617618 8.806853 7.306640 9.532289 9.043303 9.668907 7.663538 7.078799 4.954920 8.105180 4.298035 0.000000 9.781626 4.546353 3.193391 2.117188 2.160296 5.106671 6.626938 5.481349 7.357623 6.728048 4.547065 4.675091 7.368720 7.080566 5.756324 3.168406 6.257603 6.644267 7.473447 7.804251 1.078781 8.154006 5.978377 8.364425 7.576745 6.623388 7.508874 5.248583 4.807897 4.515075 3.820276 8.415937 7.141583 7.423402 8.165707 6.990799 6.764601 5.070657 4.192996 5.912902 2.630470 8.037772 8.576744 0.000000 4.873763 5.840125 4.961731 5.655700 5.449751 4.908617 5.717280 3.599638 4.909744 3.407839 5.098341 2.740987 6.476336 6.955490 2.153027 4.839167 3.388953 1.084758 3.872227 2.141142 5.891165 3.376439 4.160186 5.485725 5.179042 2.868439 3.295297 4.731813 6.181641 2.399736 3.637872 7.155263 7.198262 5.980892 7.624563 6.864247 7.598067 5.962779 4.652370 4.291925 6.040941 4.955327 2.470856 6.626345 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-6.2361,-.1882,.064;2.3678,-.3866,1.6435;2.5942,1.6361,-.3201;2.6263,2.1785,.9187;2.2965,3.8121,-.5047;2.0305,-.7572,.2928;2.4183,-2.2482,-.0639;.5027,-.735,.0313;1.5403,-2.5328,-1.3122;.3304,-1.5627,-1.2547;2.8612,.2072,-.5717;-.2182,.6236,.0219;2.0193,-3.181,1.0976;3.911,-2.4687,-.3424;-1.7211,.4542,.0326;2.4077,2.6537,-1.1619;-2.3934,.1408,1.2196;-2.4694,.5668,-1.1428;-3.772,-.0576,1.2412;-3.8502,.3723,-1.1447;2.4286,3.4876,.7828;-4.4846,.0598,.0518;.0755,-1.3016,.8652;1.2302,-3.5795,-1.3295;2.1186,-2.361,-2.2237;.3302,-.8984,-2.1241;-.6277,-2.0841,-1.2585;2.6776,.0562,-1.6339;3.9209,.0625,-.3675;.0633,1.1949,-.8647;.0801,1.2008,.9023;2.2242,-4.215,.8091;2.6019,-2.9689,1.9986;.9579,-3.1199,1.3492;4.0953,-3.5332,-.5135;4.2598,-1.9389,-1.2322;4.5248,-2.1602,.51;1.7747,-.8338,2.2609;2.3552,2.5113,-2.2297;-1.8355,.0522,2.1464;2.6654,1.546,1.7245;-4.2822,-.2958,2.1665;-4.4189,.4637,-2.0617;2.3858,4.1597,1.6256;-1.9727,.8111,-2.0757; 0.3845351 0.1427165 0.1172402 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 7.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50847793691 -1361.50847794 1 1.356318844388e+03 -7.146142679067e+03 2.437841235953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.16D+02 7.04D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.06D+01 1.28D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.45D-01 4.70D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 7.41D-04 3.54D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.26D-06 2.03D-04. 113 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.66D-09 9.13D-06. 36 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 7.18D-12 2.96D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 7.01D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 827 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.188 1.201 278.659 2.894 -7.594 295.150 348.785 5.768 298.811 4.585 -12.447 348.419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121526.400S 2024-12-24T04:16:44.000 -101.56232 -19.15809 -14.47256 -14.45945 -14.36579 -10.30056 -10.29851 -10.26214 -10.25463 -10.24526 -10.19823 -10.19719 -10.19417 -10.19361 -10.19027 -10.18971 -10.18919 -10.18446 -10.17204 -10.17007 -10.16376 -10.16358 -9.47688 -7.24130 -7.23181 -7.23149 -1.16973 -1.06092 -0.97602 -0.93291 -0.90194 -0.86856 -0.85156 -0.80042 -0.79278 -0.76799 -0.75905 -0.71831 -0.71574 -0.69643 -0.69141 -0.68546 -0.64977 -0.63235 -0.61950 -0.59873 -0.59149 -0.56410 -0.55983 -0.54313 -0.52332 -0.51777 -0.50833 -0.49363 -0.49050 -0.48568 -0.47098 -0.46239 -0.45628 -0.44236 -0.44058 -0.44016 -0.43135 -0.42443 -0.42274 -0.40712 -0.39968 -0.38926 -0.38441 -0.37849 -0.36975 -0.36510 -0.36351 -0.35681 -0.35371 -0.35098 -0.34842 -0.33402 -0.33098 -0.32590 -0.32322 -0.31882 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2.27364 2.27640 2.29413 2.30455 2.31537 2.32128 2.32660 2.34969 2.35877 2.36442 2.39908 2.40475 2.41079 2.42151 2.42959 2.44212 2.44437 2.44950 2.46694 2.47041 2.48242 2.49347 2.50244 2.52302 2.53499 2.53899 2.54608 2.55401 2.55709 2.56029 2.58341 2.58846 2.59539 2.60604 2.61890 2.62775 2.63152 2.64615 2.65872 2.66695 2.67257 2.67824 2.68088 2.68603 2.69669 2.71077 2.71791 2.72555 2.73755 2.75417 2.75508 2.76241 2.76692 2.77003 2.78281 2.81121 2.81427 2.82288 2.82508 2.83134 2.83569 2.85207 2.85335 2.87177 2.88219 2.89359 2.90233 2.90610 2.91731 2.92800 2.93328 2.93766 2.94870 2.96635 2.97031 2.99671 3.02353 3.03008 3.04429 3.05169 3.08581 3.08734 3.09999 3.10534 3.11482 3.13347 3.14092 3.15014 3.17282 3.18843 3.21653 3.24379 3.24645 3.28165 3.30150 3.32233 3.33598 3.35406 3.37322 3.44241 3.44631 3.49656 3.49862 3.54059 3.60058 3.60996 3.64262 3.66490 3.67614 3.68912 3.74832 3.76989 3.79294 3.79666 3.81013 3.81423 3.83053 3.84184 3.84698 3.86167 3.88975 3.89831 3.95782 3.98629 3.99235 4.04646 4.09488 4.13107 4.14601 4.14791 4.16577 4.19809 4.29967 4.32902 4.35368 4.41607 4.42069 4.45293 4.74277 4.82782 4.83276 5.11956 5.20250 5.43532 5.46606 5.66220 9.76949 23.56354 23.73345 23.80928 23.84516 23.88409 23.89622 23.90394 23.92129 23.94329 23.95086 23.95240 23.98294 24.00158 24.00818 24.06389 24.08850 24.16915 25.82704 26.11700 26.59364 35.44076 35.49268 35.63569 49.95746 215.76072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl 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 H H H H H H 0.327903 -0.309307 0.263727 -0.193203 -0.173113 0.350877 0.583589 0.042151 -1.019282 -0.207007 -0.766382 -0.360287 -0.490048 -0.607826 0.177402 0.058342 -0.193617 -0.472735 -0.739651 -0.872775 0.046860 0.958447 0.190613 0.173314 0.175204 0.174225 0.175852 0.239449 0.265913 0.181550 0.191838 0.168201 0.162986 0.166846 0.165918 0.159678 0.166399 0.313521 0.222691 0.151316 0.417260 0.179791 0.179391 0.220688 0.153292 1.00000 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 Cl O N N N C C C C C C C C C C C C C C C C C 0.327903 0.004214 0.263727 0.224057 -0.173113 0.350877 0.583589 0.232764 -0.670764 0.143070 -0.261020 0.013102 0.007985 -0.115831 0.177402 0.281033 -0.042301 -0.319443 -0.559860 -0.693384 0.267547 0.958447 1.00000 5.35147894e+00 1.29168123e+00 5.44136735e-01 3.33187691e+02 1.20129687e+00 2.78658558e+02 2.89426289e+00 -7.59370540e+00 2.95150353e+02 -0.0016 -0.0013 0.0011 12.7871 14.6979 21.3923 32.0163 39.7892 52.3875 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4558 38.7347 51.9638 67.9898 79.3441 94.4207 97.0166 128.8421 148.9405 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4.741 4 0.598 1.969 4.211 5 0.600 1.963 3.907 6 0.603 1.953 3.566 7 0.603 1.951 3.513 8 0.611 1.924 2.963 9 0.618 1.904 2.686 10 0.623 1.887 2.511 11 0.643 1.824 2.037 12 0.647 1.810 1.958 13 0.669 1.745 1.657 14 0.675 1.726 1.589 15 0.680 1.710 1.532 16 0.695 1.667 1.399 17 0.700 1.652 1.354 18 0.712 1.619 1.268 19 0.725 1.580 1.176 20 0.731 1.563 1.140 21 0.755 1.500 1.015 22 0.765 1.472 0.967 23 0.774 1.449 0.928 24 0.779 1.435 0.905 25 0.783 1.426 0.891 26 0.790 1.407 0.861 27 0.814 1.349 0.780 28 0.858 1.245 0.652 29 0.885 1.183 0.587 30 0.922 1.104 0.512 31 0.939 1.070 0.481 32 0.968 1.013 0.435 33 0.973 1.003 0.427 0.444614e+23 22.647983 52.148907 0.182502e+08 7.261268 16.719687 0.100000e+01 0.000000 0.000000 0.225159e+09 8.352490 19.232319 0.108199e+08 7.034225 16.196901 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.6021 3.2831 1.3831 14.0609 -128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764 -5.8897 -2.4645 8.3542 11.1240 0.9136 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1361.5084779 6.173E-9 4.328E-6 0.383061 0.4032805 -1361.1051974 -1361.1042532 -1361.1746551 -9.2918164,6.7583747,2.5334417,1.8155149,-5.0744492,4.0673074 C01 [X(C17H23Cl1N3O1)] 4.0309117 3.7727145 0.3481785 -0.8130456 -0.4904932 0.0086174 -0.5147128 -0.457789 -0.0032988 0.0099125 -0.0034952 -0.1478813 -0.7053665 0.1425414 0.0018634 0.1419323 -1.0275141 -0.1880629 -0.0304218 -0.3470369 -1.113973 -0.2621284 0.2459532 -0.0712395 0.3355256 -0.6909569 0.3168988 -0.0846339 0.2536916 0.0171934 -0.1582577 -0.0034135 -0.247855 -0.0042616 -0.064184 0.1484905 -0.2671824 0.4448797 -0.893238 -0.5051577 0.2558044 0.0420323 0.1977707 -0.7614009 -0.0997206 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.3026,-3.0967,-.175;2.0176,1.2625,1.8186;1.7432,2.5184,-.7004;1.284,3.3286,.2808;.579,4.1441,-1.6274;2.1574,.42,.6583;3.2153,-.7398,.8491;.8593,-.3597,.3266;2.8221,-1.7391,-.2719;1.3284,-1.4878,-.6093;2.6467,1.3822,-.4381;-.3593,.4302,-.1803;3.0308,-1.3884,2.2361;4.6786,-.2914,.7392;-1.6083,-.4227,-.1901;1.3115,3.0479,-1.846;-2.3057,-.6768,.9965;-2.0741,-1.0084,-1.3709;-3.4353,-1.4918,1.0132;-3.2024,-1.8277,-1.3777;.5723,4.2909,-.3012;-3.8689,-2.0603,-.1805;.5586,-.8061,1.2801;3.0057,-2.7658,.051;3.4419,-1.5721,-1.1566;1.2186,-1.1726,-1.6513;.7129,-2.3798,-.4853;2.7677,.8758,-1.394;3.5984,1.8212,-.1427;-.1778,.7967,-1.1925;-.5265,1.297,.4661;3.7166,-2.2345,2.3265;3.2667,-.6859,3.0404;2.0207,-1.7724,2.3971;5.3355,-1.1404,.9492;4.9377,.0717,-.2584;4.9102,.4932,1.4667;1.5638,.7772,2.5197;1.545,2.6095,-2.8033;-1.9667,-.23,1.9258;1.4271,3.0409,1.2543;-3.9694,-1.678,1.9369;-3.5542,-2.2745,-2.2993;.072,5.0645,.2601;-1.5528,-.8255,-2.3044; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_trans CONF22 octanol Redundant internal coordinates found in file. (old form). 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1990.5362767826 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561845603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.749967 0.000000 9.024936 2.828122 0.000000 9.212736 2.678058 1.352774 0.000000 9.440950 4.716895 2.204048 2.191693 0.000000 8.289306 1.440718 2.533960 3.060248 4.645969 0.000000 8.897087 2.526541 3.896674 4.539235 6.077530 1.581375 0.000000 6.761041 2.489825 3.181109 3.712884 4.917393 1.550143 2.443018 0.000000 8.237859 3.745279 4.412984 5.324749 6.440638 2.443149 1.552437 2.472571 0.000000 6.837175 3.732842 4.028704 4.898155 5.772079 2.435959 2.499427 1.539060 1.551808 0.000000 9.128050 2.345893 1.475177 2.482430 3.649445 1.538646 2.546203 2.610315 3.130659 3.162947 0.000000 6.072507 3.215288 3.008619 3.363556 4.094834 2.652714 3.899508 1.538079 3.851651 2.590548 3.163668 0.000000 8.841775 2.868429 5.054129 5.396709 7.179645 2.553957 1.542213 3.069220 2.541011 3.317335 3.869790 4.543016 0.000000 10.408111 3.265019 4.310851 4.983710 6.487001 2.620868 1.534377 3.842095 2.562196 3.804418 2.883600 5.171633 2.481822 0.000000 4.560527 4.474574 4.488136 4.760145 5.263637 3.950949 4.944416 2.521852 4.622485 3.151828 4.628623 1.512460 5.323528 6.356481 0.000000 9.181203 4.137126 1.333826 2.145426 1.336498 3.727279 5.023394 4.066424 5.260697 4.701278 2.557212 3.523955 6.268970 5.400970 4.828263 0.000000 4.026133 4.809099 5.429803 5.425933 6.200592 4.608289 5.523314 3.250618 5.388076 4.055003 5.551944 2.529608 5.524595 6.999609 1.399659 5.919220 0.000000 4.026669 5.663214 5.240283 5.728387 5.801168 4.905440 5.742669 3.450648 5.070895 3.519455 5.373205 2.535290 6.262155 7.110888 1.397946 5.304899 2.401693 0.000000 2.733954 6.161831 6.770163 6.785520 7.406097 5.921012 6.694936 4.494028 6.392707 5.032388 6.881617 3.818405 6.581485 8.206703 2.434914 7.163483 1.392985 2.787513 0.000000 2.732663 6.856675 6.618702 7.033163 7.072763 6.158300 6.879618 4.642950 6.125752 4.608032 6.737850 3.822978 7.218393 8.303670 2.434245 6.660806 2.786643 1.394395 2.425552 0.000000 9.439589 3.969162 2.161505 1.330919 1.334306 4.291504 5.797995 4.701493 6.436122 5.836092 3.575299 3.973321 6.688556 6.240294 5.194711 2.116111 5.885942 6.019152 7.157303 7.269382 0.000000 1.769039 7.048993 7.261664 7.470291 7.769980 6.570516 7.279409 5.050270 6.699299 5.246291 7.373665 4.303522 7.341469 8.776905 2.791488 7.463564 2.396474 2.396859 1.391452 1.389831 7.750898 0.000000 6.458912 2.588014 4.047027 4.315158 5.741008 2.108574 2.692216 1.094955 2.898668 2.151067 3.478688 2.122221 2.713797 4.187059 2.646474 5.019227 2.881221 3.741603 4.061072 4.717250 5.336703 4.827949 0.000000 8.317946 4.508666 5.484702 6.337115 7.513575 3.352320 2.187650 3.236157 1.091831 2.209702 4.192157 4.646621 2.583159 3.065125 5.180436 6.345706 5.785246 5.560073 6.635883 6.439083 7.472819 6.914588 3.367376 0.000000 8.930537 4.349190 4.452650 5.544317 6.410416 2.985359 2.183369 3.215553 1.093083 2.184868 3.142651 4.405822 3.422473 2.600662 5.268724 5.133992 6.202627 5.548876 7.211803 6.652925 6.583399 7.391854 3.851949 1.753174 0.000000 6.957574 4.313768 3.847508 4.898778 5.355125 2.958384 3.228994 2.168426 2.189708 1.094141 3.168324 2.687467 4.294506 4.296768 3.269352 4.225982 4.435949 3.308706 5.372165 4.477675 5.664823 5.369774 3.027045 2.937682 2.312452 0.000000 6.066044 4.502894 5.010036 5.787777 6.624502 3.351559 3.275966 2.182067 2.214572 1.090774 4.230155 3.023012 3.709602 4.646156 3.050442 5.627560 3.769359 3.229933 4.499058 4.053542 6.674693 4.603079 2.369928 2.386068 2.924107 1.752921 0.000000 9.077225 3.321630 2.056422 3.320022 3.940437 2.189099 2.800390 2.851085 2.846041 2.876444 1.088454 3.383696 4.286439 3.092590 4.720633 2.653790 5.819298 5.195552 7.062335 6.553725 4.204394 7.357852 3.854815 3.925068 2.550117 2.581040 3.955582 0.000000 10.169251 2.580287 2.058784 2.794264 4.088660 2.163656 2.772950 3.532548 3.646288 4.039823 1.088860 4.195134 4.035159 2.531313 5.669774 3.104105 6.511190 6.456941 7.860263 7.816023 3.909187 8.415931 4.262314 4.629230 3.544991 4.111209 5.107971 1.774703 0.000000 6.515931 3.755443 2.626180 3.273757 3.459329 3.003370 4.247600 2.172602 4.034506 2.797812 2.981568 1.091626 5.179278 5.338477 2.130239 2.777208 3.389786 2.624201 4.551173 4.008772 3.683195 4.776109 3.037248 4.936875 4.326087 2.457406 3.373995 2.953439 4.051039 0.000000 6.521213 2.881503 2.829236 2.727559 3.702874 2.830083 4.277431 2.164360 4.579938 3.514608 3.300692 1.094186 4.795694 5.448886 2.135000 3.433658 2.709702 3.329356 4.066597 4.508177 3.280174 4.781340 2.502642 5.399586 5.158829 3.691622 3.995017 3.806492 4.202402 1.767132 0.000000 9.399297 3.920908 5.970506 6.407088 8.134229 3.501524 2.160583 3.959691 2.792358 3.857504 4.676373 5.477017 1.092916 2.687153 6.162000 7.148276 6.361107 6.978972 7.309281 7.858697 7.705388 7.990947 3.620529 2.442445 3.556152 4.815675 4.116921 4.941322 4.749734 6.061185 5.825534 0.000000 9.464899 2.617066 5.155794 5.259519 7.234759 2.850988 2.192542 3.642416 3.504081 4.209641 4.094092 4.976617 1.093676 2.728482 5.854161 6.452956 5.935458 6.934552 7.048102 7.916633 6.572280 7.948622 3.232213 3.651173 4.293144 5.142393 4.671362 4.727781 4.065423 5.655093 4.994747 1.763653 0.000000 7.874011 3.089524 5.299329 5.571507 7.299385 2.801577 2.211215 2.762585 2.786887 3.098212 4.287422 4.142335 1.092542 3.465015 4.656693 6.460804 4.677597 5.616815 5.635731 6.444593 6.792843 6.435389 2.078257 2.731512 3.832578 4.170467 3.222891 4.684379 4.674799 4.931410 4.431519 1.759146 1.774001 0.000000 10.874726 4.187846 5.386305 6.069033 7.562377 3.552442 2.160028 4.586235 2.857768 4.313533 3.939212 6.014379 2.651300 1.093839 7.073095 6.445670 7.655386 7.765432 8.778016 8.875942 7.331483 9.318977 4.799974 2.979385 2.864653 4.869525 4.996162 4.018586 3.602897 6.223773 6.366899 2.390596 2.976521 3.672015 0.000000 10.719550 3.776100 4.048021 4.924204 6.120266 2.948181 2.202670 4.142648 2.784797 3.947433 2.645410 5.309644 3.462749 1.092739 6.564942 4.952494 7.389284 7.181178 8.612054 8.433364 6.071291 9.061327 4.723736 3.446705 2.397094 4.161727 4.889743 2.577810 2.206366 5.250371 5.646589 3.673041 3.774664 4.354423 1.756570 0.000000 10.949114 3.013748 4.339045 4.753432 6.454638 2.869981 2.185010 4.293827 3.516566 4.589504 3.088988 5.521207 2.768489 1.094751 6.787781 5.518196 7.325217 7.686792 8.590231 8.904553 6.030391 9.290102 4.545243 4.031440 3.647303 5.111216 5.448019 3.594465 2.464677 5.748974 5.586144 3.099094 2.562760 3.787840 1.765587 1.776039 0.000000 8.331658 0.965867 3.665139 3.405955 5.431850 1.986174 2.796353 2.568832 3.963398 3.870013 3.207448 3.333039 2.631038 3.743512 4.341126 4.927388 4.405406 5.617830 5.692877 6.685242 4.613771 6.697569 2.248179 4.552691 4.749953 4.617233 4.440809 4.095899 3.509677 4.100488 2.976080 3.707094 2.304697 2.593174 4.513246 4.427047 3.519616 0.000000 9.292913 4.837375 2.114197 3.177570 2.161267 4.141436 5.229521 4.368312 5.191283 4.652773 2.883409 3.905843 6.601998 5.548258 5.095703 1.078481 6.329778 5.314069 7.495952 6.652769 3.167603 7.615592 5.414195 6.258975 4.878063 3.967092 5.564047 2.546910 3.452009 2.974740 4.086952 7.382084 6.926235 6.817004 6.519991 4.942394 5.834021 5.629595 0.000000 4.874361 4.255992 5.311732 5.092780 6.183768 4.363133 5.317128 3.249684 5.480813 4.343546 5.428723 2.730475 5.139336 6.750627 2.154704 5.976439 1.085411 3.389038 2.140457 3.872012 5.643094 3.377101 2.669452 5.888098 6.368304 4.881641 4.197028 5.887121 6.281396 3.738691 2.556652 6.039730 5.370170 4.301205 7.423221 7.247892 6.930009 3.719111 6.539065 0.000000 9.219585 1.957025 2.047870 1.025169 3.200140 2.785235 4.201828 3.570248 5.208057 4.898155 2.665193 3.473449 4.811892 4.684171 4.826597 3.102473 5.274546 5.962106 6.651702 7.215426 2.170935 7.491872 3.943906 6.136605 5.581363 5.122458 5.737564 3.674021 2.855480 3.687600 2.734750 5.849915 4.523616 4.982591 5.731653 4.840339 4.320635 2.596937 4.082189 4.761004 0.000000 2.872289 6.671167 7.563051 7.443552 8.203007 6.601042 7.326872 5.258074 7.141862 5.880969 7.666728 4.686171 7.012552 8.839921 3.416855 8.033213 2.157475 3.870628 1.083127 3.405412 7.827106 2.153918 4.657723 7.306959 8.031710 6.328199 5.318217 7.937570 8.593029 5.503933 4.781961 7.715959 7.386718 6.008491 9.372585 9.338984 9.153252 6.081487 8.441619 2.471371 7.201084 0.000000 2.871485 7.778941 7.320619 7.839580 7.663758 6.973473 7.621902 5.480900 6.712160 5.226282 7.435485 4.691769 8.044656 8.996811 3.415286 7.225538 3.869562 2.157651 3.405769 1.082923 8.007746 2.152736 5.646477 6.985478 7.123505 4.941002 4.637877 7.121085 8.519647 4.696539 5.437803 8.617618 8.806853 7.306640 9.532289 9.043303 9.668907 7.663538 7.078799 4.954920 8.105180 4.298035 0.000000 9.781626 4.546353 3.193391 2.117188 2.160296 5.106671 6.626938 5.481349 7.357623 6.728048 4.547065 4.675091 7.368720 7.080566 5.756324 3.168406 6.257603 6.644267 7.473447 7.804251 1.078781 8.154006 5.978377 8.364425 7.576745 6.623388 7.508874 5.248583 4.807897 4.515075 3.820276 8.415937 7.141583 7.423402 8.165707 6.990799 6.764601 5.070657 4.192996 5.912902 2.630470 8.037772 8.576744 0.000000 4.873763 5.840125 4.961731 5.655700 5.449751 4.908617 5.717280 3.599638 4.909744 3.407839 5.098341 2.740987 6.476336 6.955490 2.153027 4.839167 3.388953 1.084758 3.872227 2.141142 5.891165 3.376439 4.160186 5.485725 5.179042 2.868439 3.295297 4.731813 6.181641 2.399736 3.637872 7.155263 7.198262 5.980892 7.624563 6.864247 7.598067 5.962779 4.652370 4.291925 6.040941 4.955327 2.470856 6.626345 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-6.2361,-.1882,.064;2.3678,-.3866,1.6435;2.5942,1.6361,-.3201;2.6263,2.1785,.9187;2.2965,3.8121,-.5047;2.0305,-.7572,.2928;2.4183,-2.2482,-.0639;.5027,-.735,.0313;1.5403,-2.5328,-1.3122;.3304,-1.5627,-1.2547;2.8612,.2072,-.5717;-.2182,.6236,.0219;2.0193,-3.181,1.0976;3.911,-2.4687,-.3424;-1.7211,.4542,.0326;2.4077,2.6537,-1.1619;-2.3934,.1408,1.2196;-2.4694,.5668,-1.1428;-3.772,-.0576,1.2412;-3.8502,.3723,-1.1447;2.4286,3.4876,.7828;-4.4846,.0598,.0518;.0755,-1.3016,.8652;1.2302,-3.5795,-1.3295;2.1186,-2.361,-2.2237;.3302,-.8984,-2.1241;-.6277,-2.0841,-1.2585;2.6776,.0562,-1.6339;3.9209,.0625,-.3675;.0633,1.1949,-.8647;.0801,1.2008,.9023;2.2242,-4.215,.8091;2.6019,-2.9689,1.9986;.9579,-3.1199,1.3492;4.0953,-3.5332,-.5135;4.2598,-1.9389,-1.2322;4.5248,-2.1602,.51;1.7747,-.8338,2.2609;2.3552,2.5113,-2.2297;-1.8355,.0522,2.1464;2.6654,1.546,1.7245;-4.2822,-.2958,2.1665;-4.4189,.4637,-2.0617;2.3858,4.1597,1.6256;-1.9727,.8111,-2.0757; 0.3845351 0.1427165 0.1172402 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 7.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50847793685 -1361.50847793697 -0.000000000112 -1361.50847793695 0.000000000013 -1361.50847794 3 1.356318844401e+03 -7.146142679192e+03 2.437841236065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2132.100S 2024-12-24T04:21:15.000 -101.56232 -19.15809 -14.47256 -14.45945 -14.36579 -10.30056 -10.29851 -10.26214 -10.25463 -10.24526 -10.19823 -10.19719 -10.19417 -10.19361 -10.19027 -10.18971 -10.18919 -10.18446 -10.17204 -10.17007 -10.16376 -10.16358 -9.47688 -7.24130 -7.23181 -7.23149 -1.16973 -1.06092 -0.97602 -0.93291 -0.90194 -0.86856 -0.85156 -0.80042 -0.79278 -0.76799 -0.75905 -0.71831 -0.71574 -0.69643 -0.69141 -0.68546 -0.64977 -0.63235 -0.61950 -0.59873 -0.59149 -0.56410 -0.55983 -0.54313 -0.52332 -0.51777 -0.50833 -0.49363 -0.49050 -0.48568 -0.47098 -0.46239 -0.45628 -0.44236 -0.44058 -0.44016 -0.43135 -0.42443 -0.42274 -0.40712 -0.39968 -0.38926 -0.38441 -0.37849 -0.36975 -0.36510 -0.36351 -0.35681 -0.35371 -0.35098 -0.34842 -0.33402 -0.33098 -0.32590 -0.32322 -0.31882 -0.29589 -0.27537 -0.25337 -0.07546 -0.03364 -0.03014 -0.01992 -0.01223 0.00113 0.00228 0.00377 0.00567 0.01919 0.02085 0.02506 0.02803 0.03057 0.03341 0.04157 0.04464 0.04562 0.04746 0.04986 0.05603 0.05703 0.06287 0.06358 0.06686 0.06973 0.07432 0.07624 0.08404 0.08626 0.09152 0.09377 0.09559 0.10212 0.10448 0.10740 0.11067 0.11190 0.11492 0.11825 0.12188 0.12210 0.12308 0.12739 0.13220 0.13607 0.13707 0.13819 0.14132 0.14298 0.14654 0.15186 0.15288 0.15718 0.15861 0.16174 0.16341 0.16921 0.17129 0.17407 0.17680 0.17948 0.18088 0.18416 0.18767 0.19067 0.19226 0.19641 0.19972 0.20226 0.20262 0.20635 0.20834 0.20970 0.21305 0.21519 0.21826 0.21932 0.21971 0.22356 0.22477 0.22665 0.22930 0.23288 0.23404 0.23680 0.24050 0.24389 0.24493 0.25303 0.25606 0.25768 0.26041 0.26395 0.26617 0.26832 0.27298 0.27543 0.27613 0.28002 0.28384 0.28705 0.29017 0.29200 0.29534 0.29893 0.30161 0.30520 0.31055 0.31146 0.31437 0.31646 0.32020 0.32768 0.32954 0.33330 0.33897 0.34196 0.34675 0.35199 0.35409 0.36401 0.36922 0.37164 0.37805 0.37953 0.38821 0.39403 0.40228 0.40960 0.41228 0.41883 0.42583 0.42928 0.43834 0.44811 0.45331 0.45706 0.46645 0.46898 0.48799 0.49413 0.49461 0.50539 0.50756 0.51647 0.52422 0.52959 0.53262 0.53958 0.55338 0.55494 0.55942 0.56266 0.56703 0.56967 0.57234 0.58097 0.58535 0.58971 0.59819 0.60849 0.61437 0.61834 0.62119 0.62348 0.62846 0.63433 0.63825 0.64972 0.65360 0.65839 0.66222 0.66772 0.66903 0.67790 0.68048 0.68633 0.68904 0.69129 0.69514 0.69611 0.70390 0.70935 0.71114 0.71205 0.71513 0.71776 0.72782 0.73688 0.73860 0.74015 0.75143 0.75723 0.75942 0.76160 0.76494 0.77066 0.78431 0.78750 0.78895 0.79372 0.80770 0.81170 0.82022 0.83074 0.83699 0.83953 0.84730 0.85456 0.85689 0.85961 0.86525 0.86676 0.86877 0.87038 0.88525 0.89202 0.89756 0.90001 0.90816 0.91661 0.91805 0.93828 0.94261 0.94637 0.95476 0.96290 0.97786 0.98771 0.99748 1.01073 1.01283 1.01738 1.02133 1.03877 1.05493 1.06069 1.07285 1.07796 1.08284 1.09294 1.10238 1.10517 1.12301 1.13120 1.14567 1.15293 1.15569 1.17448 1.18587 1.19756 1.20938 1.22672 1.24517 1.25418 1.25702 1.26628 1.27100 1.27966 1.28148 1.29526 1.29910 1.31000 1.31620 1.32977 1.35277 1.35791 1.36321 1.38594 1.41159 1.42382 1.43876 1.45335 1.46773 1.47898 1.48637 1.49017 1.49273 1.49739 1.50648 1.51162 1.52631 1.53625 1.54077 1.54478 1.54743 1.55897 1.56525 1.57366 1.57980 1.58193 1.58742 1.60663 1.61354 1.61476 1.62336 1.62832 1.63383 1.63751 1.64458 1.65875 1.66115 1.66975 1.67678 1.68403 1.68781 1.69116 1.69304 1.70838 1.71305 1.71843 1.72359 1.72895 1.73680 1.74159 1.75937 1.76201 1.76924 1.77347 1.77432 1.79485 1.80426 1.80618 1.81276 1.82680 1.82886 1.83385 1.84584 1.86840 1.87268 1.87779 1.88668 1.89891 1.90516 1.90980 1.91552 1.92680 1.93545 1.94843 1.95097 1.95369 1.96395 1.97083 1.98551 1.99226 2.00748 2.02090 2.03512 2.04900 2.05477 2.05985 2.07942 2.08006 2.08290 2.09718 2.10934 2.12006 2.13634 2.14696 2.16095 2.17045 2.18237 2.19086 2.19945 2.21606 2.22588 2.23376 2.25511 2.26221 2.27084 2.27364 2.27640 2.29413 2.30455 2.31537 2.32128 2.32660 2.34969 2.35877 2.36442 2.39908 2.40475 2.41079 2.42151 2.42959 2.44212 2.44437 2.44950 2.46694 2.47041 2.48242 2.49347 2.50244 2.52302 2.53499 2.53899 2.54608 2.55401 2.55709 2.56029 2.58341 2.58846 2.59539 2.60604 2.61890 2.62775 2.63152 2.64615 2.65872 2.66695 2.67257 2.67824 2.68088 2.68603 2.69669 2.71077 2.71791 2.72555 2.73755 2.75417 2.75508 2.76241 2.76692 2.77003 2.78281 2.81121 2.81427 2.82288 2.82508 2.83134 2.83569 2.85207 2.85335 2.87177 2.88219 2.89359 2.90233 2.90610 2.91731 2.92800 2.93328 2.93766 2.94870 2.96635 2.97031 2.99671 3.02353 3.03008 3.04429 3.05169 3.08581 3.08734 3.09999 3.10534 3.11482 3.13347 3.14092 3.15014 3.17282 3.18843 3.21653 3.24379 3.24645 3.28165 3.30150 3.32233 3.33598 3.35406 3.37322 3.44241 3.44631 3.49656 3.49862 3.54059 3.60058 3.60996 3.64262 3.66490 3.67614 3.68912 3.74832 3.76989 3.79294 3.79666 3.81013 3.81423 3.83053 3.84184 3.84698 3.86167 3.88975 3.89831 3.95782 3.98629 3.99235 4.04646 4.09488 4.13107 4.14601 4.14791 4.16577 4.19809 4.29967 4.32902 4.35368 4.41607 4.42069 4.45293 4.74277 4.82782 4.83276 5.11956 5.20250 5.43532 5.46606 5.66220 9.76949 23.56354 23.73345 23.80928 23.84516 23.88409 23.89622 23.90394 23.92129 23.94329 23.95086 23.95240 23.98294 24.00158 24.00818 24.06389 24.08850 24.16915 25.82704 26.11700 26.59364 35.44076 35.49268 35.63569 49.95746 215.76072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl 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 H H H H H H 0.327903 -0.309307 0.263727 -0.193203 -0.173113 0.350877 0.583589 0.042151 -1.019282 -0.207007 -0.766382 -0.360287 -0.490048 -0.607826 0.177402 0.058342 -0.193617 -0.472735 -0.739651 -0.872775 0.046860 0.958447 0.190613 0.173314 0.175204 0.174225 0.175852 0.239449 0.265913 0.181550 0.191839 0.168201 0.162986 0.166846 0.165918 0.159678 0.166399 0.313521 0.222691 0.151316 0.417260 0.179791 0.179391 0.220688 0.153292 1.00000 13.6021 3.2831 1.3831 14.0609 -128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764 -5.8897 -2.4645 8.3542 11.1240 0.9136 5.2764 216.7967 -5.6813 16.0692 56.2140 35.2839 -5.0689 22.1539 30.3801 44.1369 25.3114 -8795.8257 -2963.7775 -782.1047 123.0373 14.0646 39.8384 202.6799 19.5852 -18.6961 -1817.2119 -1387.2205 -563.2081 31.9757 106.4010 76.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_trans CONF22 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5084779 RMSD=2.251e-10 Dipole=4.0309113,3.7727137,0.3481784 Quadrupole=-9.2918117,6.7583728,2.533439,1.8155201,-5.0744471,4.0673097 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.3025878313 -3.0966835853 -0.1750326386 0 2.0175921459 1.2624617274 1.8186440364 0 1.7432473291 2.518445561 -0.7003857691 0 1.2839664147 3.3285799391 0.2808072172 0 0.5789628314 4.1441345424 -1.6274273359 0 2.1573739534 0.4200096655 0.6582975401 0 3.2152905254 -0.7397895171 0.8491498225 0 0.8592903237 -0.3596528987 0.3265615751 0 2.8220659423 -1.7391332375 -0.2718975908 0 1.3283890732 -1.4878065828 -0.6093456987 0 2.6467373465 1.3821891572 -0.4381354977 0 -0.3592636474 0.4301935808 -0.180346753 0 3.0307834185 -1.3883945809 2.236120936 0 4.6785541135 -0.2913692383 0.739181063 0 -1.60825458 -0.4227197531 -0.1901405669 0 1.3115435791 3.0478773206 -1.8459972396 0 -2.3056989322 -0.6767745994 0.9964821756 0 -2.0740833153 -1.0084465656 -1.3708951571 0 -3.4352564921 -1.4917771782 1.013182329 0 -3.2024038756 -1.8277048114 -1.3776824833 0 0.5722496979 4.2908864026 -0.3012328045 0 -3.8689046814 -2.0603325202 -0.1804813965 0 0.5586123557 -0.8061431649 1.2800637012 0 3.0057017958 -2.7658311662 0.0510012128 0 3.4419312073 -1.5720844581 -1.156597011 0 1.2186276914 -1.1725959081 -1.6513338727 0 0.712950474 -2.3797857913 -0.4852649126 0 2.7676968385 0.8758016782 -1.3939974363 0 3.5983597765 1.8212169669 -0.1426935996 0 -0.1777966344 0.7967368486 -1.1924553005 0 -0.5265296259 1.2969937548 0.4661232999 0 3.7166048118 -2.23453105 2.3264955998 0 3.2667224795 -0.685860139 3.040424584 0 2.020705608 -1.7724288166 2.3970818226 0 5.335489507 -1.1403795175 0.9491821649 0 4.9376883603 0.0716829665 -0.2583765591 0 4.9101767 0.4932001089 1.4666979632 0 1.5638172763 0.7772300837 2.5197411401 0 1.5450335596 2.6094998623 -2.803300473 0 -1.9666826349 -0.2300332977 1.9257873755 0 1.4270549032 3.0408737279 1.2543171511 0 -3.9693899211 -1.6780380247 1.9368559754 0 -3.5541515441 -2.2745228164 -2.299284566 0 0.0720344806 5.0644601296 0.2601380613 0 -1.5528162655 -0.8254688072 -2.3044362273 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.3026,-3.0967,-.175;2.0176,1.2625,1.8186;1.7432,2.5184,-.7004;1.284,3.3286,.2808;.579,4.1441,-1.6274;2.1574,.42,.6583;3.2153,-.7398,.8491;.8593,-.3597,.3266;2.8221,-1.7391,-.2719;1.3284,-1.4878,-.6093;2.6467,1.3822,-.4381;-.3593,.4302,-.1803;3.0308,-1.3884,2.2361;4.6786,-.2914,.7392;-1.6083,-.4227,-.1901;1.3115,3.0479,-1.846;-2.3057,-.6768,.9965;-2.0741,-1.0084,-1.3709;-3.4353,-1.4918,1.0132;-3.2024,-1.8277,-1.3777;.5723,4.2909,-.3012;-3.8689,-2.0603,-.1805;.5586,-.8061,1.2801;3.0057,-2.7658,.051;3.4419,-1.5721,-1.1566;1.2186,-1.1726,-1.6513;.7129,-2.3798,-.4853;2.7677,.8758,-1.394;3.5984,1.8212,-.1427;-.1778,.7967,-1.1925;-.5265,1.297,.4661;3.7166,-2.2345,2.3265;3.2667,-.6859,3.0404;2.0207,-1.7724,2.3971;5.3355,-1.1404,.9492;4.9377,.0717,-.2584;4.9102,.4932,1.4667;1.5638,.7772,2.5197;1.545,2.6095,-2.8033;-1.9667,-.23,1.9258;1.4271,3.0409,1.2543;-3.9694,-1.678,1.9369;-3.5542,-2.2745,-2.2993;.072,5.0645,.2601;-1.5528,-.8255,-2.3044; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metconazole_trans CONF22 octanol Redundant internal coordinates found in file. (old form). 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1990.5362767826 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561845603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.749967 0.000000 9.024936 2.828122 0.000000 9.212736 2.678058 1.352774 0.000000 9.440950 4.716895 2.204048 2.191693 0.000000 8.289306 1.440718 2.533960 3.060248 4.645969 0.000000 8.897087 2.526541 3.896674 4.539235 6.077530 1.581375 0.000000 6.761041 2.489825 3.181109 3.712884 4.917393 1.550143 2.443018 0.000000 8.237859 3.745279 4.412984 5.324749 6.440638 2.443149 1.552437 2.472571 0.000000 6.837175 3.732842 4.028704 4.898155 5.772079 2.435959 2.499427 1.539060 1.551808 0.000000 9.128050 2.345893 1.475177 2.482430 3.649445 1.538646 2.546203 2.610315 3.130659 3.162947 0.000000 6.072507 3.215288 3.008619 3.363556 4.094834 2.652714 3.899508 1.538079 3.851651 2.590548 3.163668 0.000000 8.841775 2.868429 5.054129 5.396709 7.179645 2.553957 1.542213 3.069220 2.541011 3.317335 3.869790 4.543016 0.000000 10.408111 3.265019 4.310851 4.983710 6.487001 2.620868 1.534377 3.842095 2.562196 3.804418 2.883600 5.171633 2.481822 0.000000 4.560527 4.474574 4.488136 4.760145 5.263637 3.950949 4.944416 2.521852 4.622485 3.151828 4.628623 1.512460 5.323528 6.356481 0.000000 9.181203 4.137126 1.333826 2.145426 1.336498 3.727279 5.023394 4.066424 5.260697 4.701278 2.557212 3.523955 6.268970 5.400970 4.828263 0.000000 4.026133 4.809099 5.429803 5.425933 6.200592 4.608289 5.523314 3.250618 5.388076 4.055003 5.551944 2.529608 5.524595 6.999609 1.399659 5.919220 0.000000 4.026669 5.663214 5.240283 5.728387 5.801168 4.905440 5.742669 3.450648 5.070895 3.519455 5.373205 2.535290 6.262155 7.110888 1.397946 5.304899 2.401693 0.000000 2.733954 6.161831 6.770163 6.785520 7.406097 5.921012 6.694936 4.494028 6.392707 5.032388 6.881617 3.818405 6.581485 8.206703 2.434914 7.163483 1.392985 2.787513 0.000000 2.732663 6.856675 6.618702 7.033163 7.072763 6.158300 6.879618 4.642950 6.125752 4.608032 6.737850 3.822978 7.218393 8.303670 2.434245 6.660806 2.786643 1.394395 2.425552 0.000000 9.439589 3.969162 2.161505 1.330919 1.334306 4.291504 5.797995 4.701493 6.436122 5.836092 3.575299 3.973321 6.688556 6.240294 5.194711 2.116111 5.885942 6.019152 7.157303 7.269382 0.000000 1.769039 7.048993 7.261664 7.470291 7.769980 6.570516 7.279409 5.050270 6.699299 5.246291 7.373665 4.303522 7.341469 8.776905 2.791488 7.463564 2.396474 2.396859 1.391452 1.389831 7.750898 0.000000 6.458912 2.588014 4.047027 4.315158 5.741008 2.108574 2.692216 1.094955 2.898668 2.151067 3.478688 2.122221 2.713797 4.187059 2.646474 5.019227 2.881221 3.741603 4.061072 4.717250 5.336703 4.827949 0.000000 8.317946 4.508666 5.484702 6.337115 7.513575 3.352320 2.187650 3.236157 1.091831 2.209702 4.192157 4.646621 2.583159 3.065125 5.180436 6.345706 5.785246 5.560073 6.635883 6.439083 7.472819 6.914588 3.367376 0.000000 8.930537 4.349190 4.452650 5.544317 6.410416 2.985359 2.183369 3.215553 1.093083 2.184868 3.142651 4.405822 3.422473 2.600662 5.268724 5.133992 6.202627 5.548876 7.211803 6.652925 6.583399 7.391854 3.851949 1.753174 0.000000 6.957574 4.313768 3.847508 4.898778 5.355125 2.958384 3.228994 2.168426 2.189708 1.094141 3.168324 2.687467 4.294506 4.296768 3.269352 4.225982 4.435949 3.308706 5.372165 4.477675 5.664823 5.369774 3.027045 2.937682 2.312452 0.000000 6.066044 4.502894 5.010036 5.787777 6.624502 3.351559 3.275966 2.182067 2.214572 1.090774 4.230155 3.023012 3.709602 4.646156 3.050442 5.627560 3.769359 3.229933 4.499058 4.053542 6.674693 4.603079 2.369928 2.386068 2.924107 1.752921 0.000000 9.077225 3.321630 2.056422 3.320022 3.940437 2.189099 2.800390 2.851085 2.846041 2.876444 1.088454 3.383696 4.286439 3.092590 4.720633 2.653790 5.819298 5.195552 7.062335 6.553725 4.204394 7.357852 3.854815 3.925068 2.550117 2.581040 3.955582 0.000000 10.169251 2.580287 2.058784 2.794264 4.088660 2.163656 2.772950 3.532548 3.646288 4.039823 1.088860 4.195134 4.035159 2.531313 5.669774 3.104105 6.511190 6.456941 7.860263 7.816023 3.909187 8.415931 4.262314 4.629230 3.544991 4.111209 5.107971 1.774703 0.000000 6.515931 3.755443 2.626180 3.273757 3.459329 3.003370 4.247600 2.172602 4.034506 2.797812 2.981568 1.091626 5.179278 5.338477 2.130239 2.777208 3.389786 2.624201 4.551173 4.008772 3.683195 4.776109 3.037248 4.936875 4.326087 2.457406 3.373995 2.953439 4.051039 0.000000 6.521213 2.881503 2.829236 2.727559 3.702874 2.830083 4.277431 2.164360 4.579938 3.514608 3.300692 1.094186 4.795694 5.448886 2.135000 3.433658 2.709702 3.329356 4.066597 4.508177 3.280174 4.781340 2.502642 5.399586 5.158829 3.691622 3.995017 3.806492 4.202402 1.767132 0.000000 9.399297 3.920908 5.970506 6.407088 8.134229 3.501524 2.160583 3.959691 2.792358 3.857504 4.676373 5.477017 1.092916 2.687153 6.162000 7.148276 6.361107 6.978972 7.309281 7.858697 7.705388 7.990947 3.620529 2.442445 3.556152 4.815675 4.116921 4.941322 4.749734 6.061185 5.825534 0.000000 9.464899 2.617066 5.155794 5.259519 7.234759 2.850988 2.192542 3.642416 3.504081 4.209641 4.094092 4.976617 1.093676 2.728482 5.854161 6.452956 5.935458 6.934552 7.048102 7.916633 6.572280 7.948622 3.232213 3.651173 4.293144 5.142393 4.671362 4.727781 4.065423 5.655093 4.994747 1.763653 0.000000 7.874011 3.089524 5.299329 5.571507 7.299385 2.801577 2.211215 2.762585 2.786887 3.098212 4.287422 4.142335 1.092542 3.465015 4.656693 6.460804 4.677597 5.616815 5.635731 6.444593 6.792843 6.435389 2.078257 2.731512 3.832578 4.170467 3.222891 4.684379 4.674799 4.931410 4.431519 1.759146 1.774001 0.000000 10.874726 4.187846 5.386305 6.069033 7.562377 3.552442 2.160028 4.586235 2.857768 4.313533 3.939212 6.014379 2.651300 1.093839 7.073095 6.445670 7.655386 7.765432 8.778016 8.875942 7.331483 9.318977 4.799974 2.979385 2.864653 4.869525 4.996162 4.018586 3.602897 6.223773 6.366899 2.390596 2.976521 3.672015 0.000000 10.719550 3.776100 4.048021 4.924204 6.120266 2.948181 2.202670 4.142648 2.784797 3.947433 2.645410 5.309644 3.462749 1.092739 6.564942 4.952494 7.389284 7.181178 8.612054 8.433364 6.071291 9.061327 4.723736 3.446705 2.397094 4.161727 4.889743 2.577810 2.206366 5.250371 5.646589 3.673041 3.774664 4.354423 1.756570 0.000000 10.949114 3.013748 4.339045 4.753432 6.454638 2.869981 2.185010 4.293827 3.516566 4.589504 3.088988 5.521207 2.768489 1.094751 6.787781 5.518196 7.325217 7.686792 8.590231 8.904553 6.030391 9.290102 4.545243 4.031440 3.647303 5.111216 5.448019 3.594465 2.464677 5.748974 5.586144 3.099094 2.562760 3.787840 1.765587 1.776039 0.000000 8.331658 0.965867 3.665139 3.405955 5.431850 1.986174 2.796353 2.568832 3.963398 3.870013 3.207448 3.333039 2.631038 3.743512 4.341126 4.927388 4.405406 5.617830 5.692877 6.685242 4.613771 6.697569 2.248179 4.552691 4.749953 4.617233 4.440809 4.095899 3.509677 4.100488 2.976080 3.707094 2.304697 2.593174 4.513246 4.427047 3.519616 0.000000 9.292913 4.837375 2.114197 3.177570 2.161267 4.141436 5.229521 4.368312 5.191283 4.652773 2.883409 3.905843 6.601998 5.548258 5.095703 1.078481 6.329778 5.314069 7.495952 6.652769 3.167603 7.615592 5.414195 6.258975 4.878063 3.967092 5.564047 2.546910 3.452009 2.974740 4.086952 7.382084 6.926235 6.817004 6.519991 4.942394 5.834021 5.629595 0.000000 4.874361 4.255992 5.311732 5.092780 6.183768 4.363133 5.317128 3.249684 5.480813 4.343546 5.428723 2.730475 5.139336 6.750627 2.154704 5.976439 1.085411 3.389038 2.140457 3.872012 5.643094 3.377101 2.669452 5.888098 6.368304 4.881641 4.197028 5.887121 6.281396 3.738691 2.556652 6.039730 5.370170 4.301205 7.423221 7.247892 6.930009 3.719111 6.539065 0.000000 9.219585 1.957025 2.047870 1.025169 3.200140 2.785235 4.201828 3.570248 5.208057 4.898155 2.665193 3.473449 4.811892 4.684171 4.826597 3.102473 5.274546 5.962106 6.651702 7.215426 2.170935 7.491872 3.943906 6.136605 5.581363 5.122458 5.737564 3.674021 2.855480 3.687600 2.734750 5.849915 4.523616 4.982591 5.731653 4.840339 4.320635 2.596937 4.082189 4.761004 0.000000 2.872289 6.671167 7.563051 7.443552 8.203007 6.601042 7.326872 5.258074 7.141862 5.880969 7.666728 4.686171 7.012552 8.839921 3.416855 8.033213 2.157475 3.870628 1.083127 3.405412 7.827106 2.153918 4.657723 7.306959 8.031710 6.328199 5.318217 7.937570 8.593029 5.503933 4.781961 7.715959 7.386718 6.008491 9.372585 9.338984 9.153252 6.081487 8.441619 2.471371 7.201084 0.000000 2.871485 7.778941 7.320619 7.839580 7.663758 6.973473 7.621902 5.480900 6.712160 5.226282 7.435485 4.691769 8.044656 8.996811 3.415286 7.225538 3.869562 2.157651 3.405769 1.082923 8.007746 2.152736 5.646477 6.985478 7.123505 4.941002 4.637877 7.121085 8.519647 4.696539 5.437803 8.617618 8.806853 7.306640 9.532289 9.043303 9.668907 7.663538 7.078799 4.954920 8.105180 4.298035 0.000000 9.781626 4.546353 3.193391 2.117188 2.160296 5.106671 6.626938 5.481349 7.357623 6.728048 4.547065 4.675091 7.368720 7.080566 5.756324 3.168406 6.257603 6.644267 7.473447 7.804251 1.078781 8.154006 5.978377 8.364425 7.576745 6.623388 7.508874 5.248583 4.807897 4.515075 3.820276 8.415937 7.141583 7.423402 8.165707 6.990799 6.764601 5.070657 4.192996 5.912902 2.630470 8.037772 8.576744 0.000000 4.873763 5.840125 4.961731 5.655700 5.449751 4.908617 5.717280 3.599638 4.909744 3.407839 5.098341 2.740987 6.476336 6.955490 2.153027 4.839167 3.388953 1.084758 3.872227 2.141142 5.891165 3.376439 4.160186 5.485725 5.179042 2.868439 3.295297 4.731813 6.181641 2.399736 3.637872 7.155263 7.198262 5.980892 7.624563 6.864247 7.598067 5.962779 4.652370 4.291925 6.040941 4.955327 2.470856 6.626345 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-6.2361,-.1882,.064;2.3678,-.3866,1.6435;2.5942,1.6361,-.3201;2.6263,2.1785,.9187;2.2965,3.8121,-.5047;2.0305,-.7572,.2928;2.4183,-2.2482,-.0639;.5027,-.735,.0313;1.5403,-2.5328,-1.3122;.3304,-1.5627,-1.2547;2.8612,.2072,-.5717;-.2182,.6236,.0219;2.0193,-3.181,1.0976;3.911,-2.4687,-.3424;-1.7211,.4542,.0326;2.4077,2.6537,-1.1619;-2.3934,.1408,1.2196;-2.4694,.5668,-1.1428;-3.772,-.0576,1.2412;-3.8502,.3723,-1.1447;2.4286,3.4876,.7828;-4.4846,.0598,.0518;.0755,-1.3016,.8652;1.2302,-3.5795,-1.3295;2.1186,-2.361,-2.2237;.3302,-.8984,-2.1241;-.6277,-2.0841,-1.2585;2.6776,.0562,-1.6339;3.9209,.0625,-.3675;.0633,1.1949,-.8647;.0801,1.2008,.9023;2.2242,-4.215,.8091;2.6019,-2.9689,1.9986;.9579,-3.1199,1.3492;4.0953,-3.5332,-.5135;4.2598,-1.9389,-1.2322;4.5248,-2.1602,.51;1.7747,-.8338,2.2609;2.3552,2.5113,-2.2297;-1.8355,.0522,2.1464;2.6654,1.546,1.7245;-4.2822,-.2958,2.1665;-4.4189,.4637,-2.0617;2.3858,4.1597,1.6256;-1.9727,.8111,-2.0757; 0.3845351 0.1427165 0.1172402 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 7.99D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50847793685 -1361.50847793688 -0.000000000031 -1361.50847793693 -0.000000000050 -1361.50847794 3 1.356318844401e+03 -7.146142679192e+03 2.437841236065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3580 284.50 0.0004 0.000 85 86 0.70566 -1361.34832363 2 Singlet-A 4.9791 249.01 0.0003 0.000 84 86 0.70522 3 Singlet-A 5.0866 243.75 0.0092 0.000 84 87 0.15223 84 88 -0.32185 85 87 0.56148 85 88 0.22589 4 Singlet-A 5.2643 235.52 0.0156 0.000 83 86 0.70467 5 Singlet-A 5.5856 221.97 0.2290 0.000 84 87 0.25293 85 87 -0.26590 85 88 0.59125 6 Singlet-A 5.8121 213.32 0.0035 0.000 85 89 0.41876 85 90 0.40425 85 91 0.23670 85 92 0.29127 7 Singlet-A 5.9144 209.63 0.0004 0.000 85 89 0.56060 85 90 -0.26446 85 91 -0.15858 85 92 -0.27464 8 Singlet-A 5.9788 207.37 0.0782 0.000 76 86 -0.18330 77 86 0.10249 82 86 0.65912 9 Singlet-A 6.0861 203.72 0.0035 0.000 85 90 0.41716 85 91 -0.12911 85 92 -0.33251 85 93 -0.40566 85 94 0.11403 10 Singlet-A 6.0986 203.30 0.0012 0.000 75 86 0.23950 76 86 0.43287 77 86 -0.31269 81 86 -0.29830 82 86 0.22519 PT40226.900S 2024-12-24T05:46:47.000 -101.56232 -19.15809 -14.47256 -14.45945 -14.36579 -10.30056 -10.29851 -10.26214 -10.25463 -10.24526 -10.19823 -10.19719 -10.19417 -10.19361 -10.19027 -10.18971 -10.18919 -10.18446 -10.17204 -10.17007 -10.16376 -10.16358 -9.47688 -7.24130 -7.23181 -7.23149 -1.16973 -1.06092 -0.97602 -0.93291 -0.90194 -0.86856 -0.85156 -0.80042 -0.79278 -0.76799 -0.75905 -0.71831 -0.71574 -0.69643 -0.69141 -0.68546 -0.64977 -0.63235 -0.61950 -0.59873 -0.59149 -0.56410 -0.55983 -0.54313 -0.52332 -0.51777 -0.50833 -0.49363 -0.49050 -0.48568 -0.47098 -0.46239 -0.45628 -0.44236 -0.44058 -0.44016 -0.43135 -0.42443 -0.42274 -0.40712 -0.39968 -0.38926 -0.38441 -0.37849 -0.36975 -0.36510 -0.36351 -0.35681 -0.35371 -0.35098 -0.34842 -0.33402 -0.33098 -0.32590 -0.32322 -0.31882 -0.29589 -0.27537 -0.25337 -0.07546 -0.03364 -0.03014 -0.01992 -0.01223 0.00113 0.00228 0.00377 0.00567 0.01919 0.02085 0.02506 0.02803 0.03057 0.03341 0.04157 0.04464 0.04562 0.04746 0.04986 0.05603 0.05703 0.06287 0.06358 0.06686 0.06973 0.07432 0.07624 0.08404 0.08626 0.09152 0.09377 0.09559 0.10212 0.10448 0.10740 0.11067 0.11190 0.11492 0.11825 0.12188 0.12210 0.12308 0.12739 0.13220 0.13607 0.13707 0.13819 0.14132 0.14298 0.14654 0.15186 0.15288 0.15718 0.15861 0.16174 0.16341 0.16921 0.17129 0.17407 0.17680 0.17948 0.18088 0.18416 0.18767 0.19067 0.19226 0.19641 0.19972 0.20226 0.20262 0.20635 0.20834 0.20970 0.21305 0.21519 0.21826 0.21932 0.21971 0.22356 0.22477 0.22665 0.22930 0.23288 0.23404 0.23680 0.24050 0.24389 0.24493 0.25303 0.25606 0.25768 0.26041 0.26395 0.26617 0.26832 0.27298 0.27543 0.27613 0.28002 0.28384 0.28705 0.29017 0.29200 0.29534 0.29893 0.30161 0.30520 0.31055 0.31146 0.31437 0.31646 0.32020 0.32768 0.32954 0.33330 0.33897 0.34196 0.34675 0.35199 0.35409 0.36401 0.36922 0.37164 0.37805 0.37953 0.38821 0.39403 0.40228 0.40960 0.41228 0.41883 0.42583 0.42928 0.43834 0.44811 0.45331 0.45706 0.46645 0.46898 0.48799 0.49413 0.49461 0.50539 0.50756 0.51647 0.52422 0.52959 0.53262 0.53958 0.55338 0.55494 0.55942 0.56266 0.56703 0.56967 0.57234 0.58097 0.58535 0.58971 0.59819 0.60849 0.61437 0.61834 0.62119 0.62348 0.62846 0.63433 0.63825 0.64972 0.65360 0.65839 0.66222 0.66772 0.66903 0.67790 0.68048 0.68633 0.68904 0.69129 0.69514 0.69611 0.70390 0.70935 0.71114 0.71205 0.71513 0.71776 0.72782 0.73688 0.73860 0.74015 0.75143 0.75723 0.75942 0.76160 0.76494 0.77066 0.78431 0.78750 0.78895 0.79372 0.80770 0.81170 0.82022 0.83074 0.83699 0.83953 0.84730 0.85456 0.85689 0.85961 0.86525 0.86676 0.86877 0.87038 0.88525 0.89202 0.89756 0.90001 0.90816 0.91661 0.91805 0.93828 0.94261 0.94637 0.95476 0.96290 0.97786 0.98771 0.99748 1.01073 1.01283 1.01738 1.02133 1.03877 1.05493 1.06069 1.07285 1.07796 1.08284 1.09294 1.10238 1.10517 1.12301 1.13120 1.14567 1.15293 1.15569 1.17448 1.18587 1.19756 1.20938 1.22672 1.24517 1.25418 1.25702 1.26628 1.27100 1.27966 1.28148 1.29526 1.29910 1.31000 1.31620 1.32977 1.35277 1.35791 1.36321 1.38594 1.41159 1.42382 1.43876 1.45335 1.46773 1.47898 1.48637 1.49017 1.49273 1.49739 1.50648 1.51162 1.52631 1.53625 1.54077 1.54478 1.54743 1.55897 1.56525 1.57366 1.57980 1.58193 1.58742 1.60663 1.61354 1.61476 1.62336 1.62832 1.63383 1.63751 1.64458 1.65875 1.66115 1.66975 1.67678 1.68403 1.68781 1.69116 1.69304 1.70838 1.71305 1.71843 1.72359 1.72895 1.73680 1.74159 1.75937 1.76201 1.76924 1.77347 1.77432 1.79485 1.80426 1.80618 1.81276 1.82680 1.82886 1.83385 1.84584 1.86840 1.87268 1.87779 1.88668 1.89891 1.90516 1.90980 1.91552 1.92680 1.93545 1.94843 1.95097 1.95369 1.96395 1.97083 1.98551 1.99226 2.00748 2.02090 2.03512 2.04900 2.05477 2.05985 2.07942 2.08006 2.08290 2.09718 2.10934 2.12006 2.13634 2.14696 2.16095 2.17045 2.18237 2.19086 2.19945 2.21606 2.22588 2.23376 2.25511 2.26221 2.27084 2.27364 2.27640 2.29413 2.30455 2.31537 2.32128 2.32660 2.34969 2.35877 2.36442 2.39908 2.40475 2.41079 2.42151 2.42959 2.44212 2.44437 2.44950 2.46694 2.47041 2.48242 2.49347 2.50244 2.52302 2.53499 2.53899 2.54608 2.55401 2.55709 2.56029 2.58341 2.58846 2.59539 2.60604 2.61890 2.62775 2.63152 2.64615 2.65872 2.66695 2.67257 2.67824 2.68088 2.68603 2.69669 2.71077 2.71791 2.72555 2.73755 2.75417 2.75508 2.76241 2.76692 2.77003 2.78281 2.81121 2.81427 2.82288 2.82508 2.83134 2.83569 2.85207 2.85335 2.87177 2.88219 2.89359 2.90233 2.90610 2.91731 2.92800 2.93328 2.93766 2.94870 2.96635 2.97031 2.99671 3.02353 3.03008 3.04429 3.05169 3.08581 3.08734 3.09999 3.10534 3.11482 3.13347 3.14092 3.15014 3.17282 3.18843 3.21653 3.24379 3.24645 3.28165 3.30150 3.32233 3.33598 3.35406 3.37322 3.44241 3.44631 3.49656 3.49862 3.54059 3.60058 3.60996 3.64262 3.66490 3.67614 3.68912 3.74832 3.76989 3.79294 3.79666 3.81013 3.81423 3.83053 3.84184 3.84698 3.86167 3.88975 3.89831 3.95782 3.98629 3.99235 4.04646 4.09488 4.13107 4.14601 4.14791 4.16577 4.19809 4.29967 4.32902 4.35368 4.41607 4.42069 4.45293 4.74277 4.82782 4.83276 5.11956 5.20250 5.43532 5.46606 5.66220 9.76949 23.56354 23.73345 23.80928 23.84516 23.88409 23.89622 23.90394 23.92129 23.94329 23.95086 23.95240 23.98294 24.00158 24.00818 24.06389 24.08850 24.16915 25.82704 26.11700 26.59364 35.44076 35.49268 35.63569 49.95746 215.76072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl 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 H H H H H H 0.327903 -0.309307 0.263727 -0.193203 -0.173113 0.350877 0.583589 0.042151 -1.019282 -0.207007 -0.766382 -0.360287 -0.490048 -0.607826 0.177402 0.058342 -0.193617 -0.472735 -0.739651 -0.872775 0.046860 0.958447 0.190613 0.173314 0.175204 0.174225 0.175852 0.239449 0.265913 0.181550 0.191839 0.168201 0.162986 0.166846 0.165918 0.159678 0.166399 0.313521 0.222691 0.151316 0.417260 0.179791 0.179391 0.220688 0.153292 1.00000 13.6021 3.2831 1.3831 14.0609 -128.8478 -125.4225 -114.6039 11.1240 0.9136 5.2764 -5.8897 -2.4645 8.3542 11.1240 0.9136 5.2764 216.7967 -5.6813 16.0692 56.2140 35.2839 -5.0689 22.1539 30.3801 44.1369 25.3114 -8795.8257 -2963.7775 -782.1047 123.0373 14.0646 39.8384 202.6799 19.5852 -18.6961 -1817.2119 -1387.2205 -563.2081 31.9757 106.4010 76.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_trans CONF22 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5084779 RMSD=2.431e-10 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.3025878313 -3.0966835853 -0.1750326386 0 2.0175921459 1.2624617274 1.8186440364 0 1.7432473291 2.518445561 -0.7003857691 0 1.2839664147 3.3285799391 0.2808072172 0 0.5789628314 4.1441345424 -1.6274273359 0 2.1573739534 0.4200096655 0.6582975401 0 3.2152905254 -0.7397895171 0.8491498225 0 0.8592903237 -0.3596528987 0.3265615751 0 2.8220659423 -1.7391332375 -0.2718975908 0 1.3283890732 -1.4878065828 -0.6093456987 0 2.6467373465 1.3821891572 -0.4381354977 0 -0.3592636474 0.4301935808 -0.180346753 0 3.0307834185 -1.3883945809 2.236120936 0 4.6785541135 -0.2913692383 0.739181063 0 -1.60825458 -0.4227197531 -0.1901405669 0 1.3115435791 3.0478773206 -1.8459972396 0 -2.3056989322 -0.6767745994 0.9964821756 0 -2.0740833153 -1.0084465656 -1.3708951571 0 -3.4352564921 -1.4917771782 1.013182329 0 -3.2024038756 -1.8277048114 -1.3776824833 0 0.5722496979 4.2908864026 -0.3012328045 0 -3.8689046814 -2.0603325202 -0.1804813965 0 0.5586123557 -0.8061431649 1.2800637012 0 3.0057017958 -2.7658311662 0.0510012128 0 3.4419312073 -1.5720844581 -1.156597011 0 1.2186276914 -1.1725959081 -1.6513338727 0 0.712950474 -2.3797857913 -0.4852649126 0 2.7676968385 0.8758016782 -1.3939974363 0 3.5983597765 1.8212169669 -0.1426935996 0 -0.1777966344 0.7967368486 -1.1924553005 0 -0.5265296259 1.2969937548 0.4661232999 0 3.7166048118 -2.23453105 2.3264955998 0 3.2667224795 -0.685860139 3.040424584 0 2.020705608 -1.7724288166 2.3970818226 0 5.335489507 -1.1403795175 0.9491821649 0 4.9376883603 0.0716829665 -0.2583765591 0 4.9101767 0.4932001089 1.4666979632 0 1.5638172763 0.7772300837 2.5197411401 0 1.5450335596 2.6094998623 -2.803300473 0 -1.9666826349 -0.2300332977 1.9257873755 0 1.4270549032 3.0408737279 1.2543171511 0 -3.9693899211 -1.6780380247 1.9368559754 0 -3.5541515441 -2.2745228164 -2.299284566 0 0.0720344806 5.0644601296 0.2601380613 0 -1.5528162655 -0.8254688072 -2.3044362273 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.3026,-3.0967,-.175;2.0176,1.2625,1.8186;1.7432,2.5184,-.7004;1.284,3.3286,.2808;.579,4.1441,-1.6274;2.1574,.42,.6583;3.2153,-.7398,.8491;.8593,-.3597,.3266;2.8221,-1.7391,-.2719;1.3284,-1.4878,-.6093;2.6467,1.3822,-.4381;-.3593,.4302,-.1803;3.0308,-1.3884,2.2361;4.6786,-.2914,.7392;-1.6083,-.4227,-.1901;1.3115,3.0479,-1.846;-2.3057,-.6768,.9965;-2.0741,-1.0084,-1.3709;-3.4353,-1.4918,1.0132;-3.2024,-1.8277,-1.3777;.5723,4.2909,-.3012;-3.8689,-2.0603,-.1805;.5586,-.8061,1.2801;3.0057,-2.7658,.051;3.4419,-1.5721,-1.1566;1.2186,-1.1726,-1.6513;.7129,-2.3798,-.4853;2.7677,.8758,-1.394;3.5984,1.8212,-.1427;-.1778,.7967,-1.1925;-.5265,1.297,.4661;3.7166,-2.2345,2.3265;3.2667,-.6859,3.0404;2.0207,-1.7724,2.3971;5.3355,-1.1404,.9492;4.9377,.0717,-.2584;4.9102,.4932,1.4667;1.5638,.7772,2.5197;1.545,2.6095,-2.8033;-1.9667,-.23,1.9258;1.4271,3.0409,1.2543;-3.9694,-1.678,1.9369;-3.5542,-2.2745,-2.2993;.072,5.0645,.2601;-1.5528,-.8255,-2.3044; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_trans CONF22 octanol Redundant internal coordinates found in file. (old form). 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1205 A 1073 A 1073 1546 1205 85 85 1990.5362767826 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561845603 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.749967 0.000000 9.024936 2.828122 0.000000 9.212736 2.678058 1.352774 0.000000 9.440950 4.716895 2.204048 2.191693 0.000000 8.289306 1.440718 2.533960 3.060248 4.645969 0.000000 8.897087 2.526541 3.896674 4.539235 6.077530 1.581375 0.000000 6.761041 2.489825 3.181109 3.712884 4.917393 1.550143 2.443018 0.000000 8.237859 3.745279 4.412984 5.324749 6.440638 2.443149 1.552437 2.472571 0.000000 6.837175 3.732842 4.028704 4.898155 5.772079 2.435959 2.499427 1.539060 1.551808 0.000000 9.128050 2.345893 1.475177 2.482430 3.649445 1.538646 2.546203 2.610315 3.130659 3.162947 0.000000 6.072507 3.215288 3.008619 3.363556 4.094834 2.652714 3.899508 1.538079 3.851651 2.590548 3.163668 0.000000 8.841775 2.868429 5.054129 5.396709 7.179645 2.553957 1.542213 3.069220 2.541011 3.317335 3.869790 4.543016 0.000000 10.408111 3.265019 4.310851 4.983710 6.487001 2.620868 1.534377 3.842095 2.562196 3.804418 2.883600 5.171633 2.481822 0.000000 4.560527 4.474574 4.488136 4.760145 5.263637 3.950949 4.944416 2.521852 4.622485 3.151828 4.628623 1.512460 5.323528 6.356481 0.000000 9.181203 4.137126 1.333826 2.145426 1.336498 3.727279 5.023394 4.066424 5.260697 4.701278 2.557212 3.523955 6.268970 5.400970 4.828263 0.000000 4.026133 4.809099 5.429803 5.425933 6.200592 4.608289 5.523314 3.250618 5.388076 4.055003 5.551944 2.529608 5.524595 6.999609 1.399659 5.919220 0.000000 4.026669 5.663214 5.240283 5.728387 5.801168 4.905440 5.742669 3.450648 5.070895 3.519455 5.373205 2.535290 6.262155 7.110888 1.397946 5.304899 2.401693 0.000000 2.733954 6.161831 6.770163 6.785520 7.406097 5.921012 6.694936 4.494028 6.392707 5.032388 6.881617 3.818405 6.581485 8.206703 2.434914 7.163483 1.392985 2.787513 0.000000 2.732663 6.856675 6.618702 7.033163 7.072763 6.158300 6.879618 4.642950 6.125752 4.608032 6.737850 3.822978 7.218393 8.303670 2.434245 6.660806 2.786643 1.394395 2.425552 0.000000 9.439589 3.969162 2.161505 1.330919 1.334306 4.291504 5.797995 4.701493 6.436122 5.836092 3.575299 3.973321 6.688556 6.240294 5.194711 2.116111 5.885942 6.019152 7.157303 7.269382 0.000000 1.769039 7.048993 7.261664 7.470291 7.769980 6.570516 7.279409 5.050270 6.699299 5.246291 7.373665 4.303522 7.341469 8.776905 2.791488 7.463564 2.396474 2.396859 1.391452 1.389831 7.750898 0.000000 6.458912 2.588014 4.047027 4.315158 5.741008 2.108574 2.692216 1.094955 2.898668 2.151067 3.478688 2.122221 2.713797 4.187059 2.646474 5.019227 2.881221 3.741603 4.061072 4.717250 5.336703 4.827949 0.000000 8.317946 4.508666 5.484702 6.337115 7.513575 3.352320 2.187650 3.236157 1.091831 2.209702 4.192157 4.646621 2.583159 3.065125 5.180436 6.345706 5.785246 5.560073 6.635883 6.439083 7.472819 6.914588 3.367376 0.000000 8.930537 4.349190 4.452650 5.544317 6.410416 2.985359 2.183369 3.215553 1.093083 2.184868 3.142651 4.405822 3.422473 2.600662 5.268724 5.133992 6.202627 5.548876 7.211803 6.652925 6.583399 7.391854 3.851949 1.753174 0.000000 6.957574 4.313768 3.847508 4.898778 5.355125 2.958384 3.228994 2.168426 2.189708 1.094141 3.168324 2.687467 4.294506 4.296768 3.269352 4.225982 4.435949 3.308706 5.372165 4.477675 5.664823 5.369774 3.027045 2.937682 2.312452 0.000000 6.066044 4.502894 5.010036 5.787777 6.624502 3.351559 3.275966 2.182067 2.214572 1.090774 4.230155 3.023012 3.709602 4.646156 3.050442 5.627560 3.769359 3.229933 4.499058 4.053542 6.674693 4.603079 2.369928 2.386068 2.924107 1.752921 0.000000 9.077225 3.321630 2.056422 3.320022 3.940437 2.189099 2.800390 2.851085 2.846041 2.876444 1.088454 3.383696 4.286439 3.092590 4.720633 2.653790 5.819298 5.195552 7.062335 6.553725 4.204394 7.357852 3.854815 3.925068 2.550117 2.581040 3.955582 0.000000 10.169251 2.580287 2.058784 2.794264 4.088660 2.163656 2.772950 3.532548 3.646288 4.039823 1.088860 4.195134 4.035159 2.531313 5.669774 3.104105 6.511190 6.456941 7.860263 7.816023 3.909187 8.415931 4.262314 4.629230 3.544991 4.111209 5.107971 1.774703 0.000000 6.515931 3.755443 2.626180 3.273757 3.459329 3.003370 4.247600 2.172602 4.034506 2.797812 2.981568 1.091626 5.179278 5.338477 2.130239 2.777208 3.389786 2.624201 4.551173 4.008772 3.683195 4.776109 3.037248 4.936875 4.326087 2.457406 3.373995 2.953439 4.051039 0.000000 6.521213 2.881503 2.829236 2.727559 3.702874 2.830083 4.277431 2.164360 4.579938 3.514608 3.300692 1.094186 4.795694 5.448886 2.135000 3.433658 2.709702 3.329356 4.066597 4.508177 3.280174 4.781340 2.502642 5.399586 5.158829 3.691622 3.995017 3.806492 4.202402 1.767132 0.000000 9.399297 3.920908 5.970506 6.407088 8.134229 3.501524 2.160583 3.959691 2.792358 3.857504 4.676373 5.477017 1.092916 2.687153 6.162000 7.148276 6.361107 6.978972 7.309281 7.858697 7.705388 7.990947 3.620529 2.442445 3.556152 4.815675 4.116921 4.941322 4.749734 6.061185 5.825534 0.000000 9.464899 2.617066 5.155794 5.259519 7.234759 2.850988 2.192542 3.642416 3.504081 4.209641 4.094092 4.976617 1.093676 2.728482 5.854161 6.452956 5.935458 6.934552 7.048102 7.916633 6.572280 7.948622 3.232213 3.651173 4.293144 5.142393 4.671362 4.727781 4.065423 5.655093 4.994747 1.763653 0.000000 7.874011 3.089524 5.299329 5.571507 7.299385 2.801577 2.211215 2.762585 2.786887 3.098212 4.287422 4.142335 1.092542 3.465015 4.656693 6.460804 4.677597 5.616815 5.635731 6.444593 6.792843 6.435389 2.078257 2.731512 3.832578 4.170467 3.222891 4.684379 4.674799 4.931410 4.431519 1.759146 1.774001 0.000000 10.874726 4.187846 5.386305 6.069033 7.562377 3.552442 2.160028 4.586235 2.857768 4.313533 3.939212 6.014379 2.651300 1.093839 7.073095 6.445670 7.655386 7.765432 8.778016 8.875942 7.331483 9.318977 4.799974 2.979385 2.864653 4.869525 4.996162 4.018586 3.602897 6.223773 6.366899 2.390596 2.976521 3.672015 0.000000 10.719550 3.776100 4.048021 4.924204 6.120266 2.948181 2.202670 4.142648 2.784797 3.947433 2.645410 5.309644 3.462749 1.092739 6.564942 4.952494 7.389284 7.181178 8.612054 8.433364 6.071291 9.061327 4.723736 3.446705 2.397094 4.161727 4.889743 2.577810 2.206366 5.250371 5.646589 3.673041 3.774664 4.354423 1.756570 0.000000 10.949114 3.013748 4.339045 4.753432 6.454638 2.869981 2.185010 4.293827 3.516566 4.589504 3.088988 5.521207 2.768489 1.094751 6.787781 5.518196 7.325217 7.686792 8.590231 8.904553 6.030391 9.290102 4.545243 4.031440 3.647303 5.111216 5.448019 3.594465 2.464677 5.748974 5.586144 3.099094 2.562760 3.787840 1.765587 1.776039 0.000000 8.331658 0.965867 3.665139 3.405955 5.431850 1.986174 2.796353 2.568832 3.963398 3.870013 3.207448 3.333039 2.631038 3.743512 4.341126 4.927388 4.405406 5.617830 5.692877 6.685242 4.613771 6.697569 2.248179 4.552691 4.749953 4.617233 4.440809 4.095899 3.509677 4.100488 2.976080 3.707094 2.304697 2.593174 4.513246 4.427047 3.519616 0.000000 9.292913 4.837375 2.114197 3.177570 2.161267 4.141436 5.229521 4.368312 5.191283 4.652773 2.883409 3.905843 6.601998 5.548258 5.095703 1.078481 6.329778 5.314069 7.495952 6.652769 3.167603 7.615592 5.414195 6.258975 4.878063 3.967092 5.564047 2.546910 3.452009 2.974740 4.086952 7.382084 6.926235 6.817004 6.519991 4.942394 5.834021 5.629595 0.000000 4.874361 4.255992 5.311732 5.092780 6.183768 4.363133 5.317128 3.249684 5.480813 4.343546 5.428723 2.730475 5.139336 6.750627 2.154704 5.976439 1.085411 3.389038 2.140457 3.872012 5.643094 3.377101 2.669452 5.888098 6.368304 4.881641 4.197028 5.887121 6.281396 3.738691 2.556652 6.039730 5.370170 4.301205 7.423221 7.247892 6.930009 3.719111 6.539065 0.000000 9.219585 1.957025 2.047870 1.025169 3.200140 2.785235 4.201828 3.570248 5.208057 4.898155 2.665193 3.473449 4.811892 4.684171 4.826597 3.102473 5.274546 5.962106 6.651702 7.215426 2.170935 7.491872 3.943906 6.136605 5.581363 5.122458 5.737564 3.674021 2.855480 3.687600 2.734750 5.849915 4.523616 4.982591 5.731653 4.840339 4.320635 2.596937 4.082189 4.761004 0.000000 2.872289 6.671167 7.563051 7.443552 8.203007 6.601042 7.326872 5.258074 7.141862 5.880969 7.666728 4.686171 7.012552 8.839921 3.416855 8.033213 2.157475 3.870628 1.083127 3.405412 7.827106 2.153918 4.657723 7.306959 8.031710 6.328199 5.318217 7.937570 8.593029 5.503933 4.781961 7.715959 7.386718 6.008491 9.372585 9.338984 9.153252 6.081487 8.441619 2.471371 7.201084 0.000000 2.871485 7.778941 7.320619 7.839580 7.663758 6.973473 7.621902 5.480900 6.712160 5.226282 7.435485 4.691769 8.044656 8.996811 3.415286 7.225538 3.869562 2.157651 3.405769 1.082923 8.007746 2.152736 5.646477 6.985478 7.123505 4.941002 4.637877 7.121085 8.519647 4.696539 5.437803 8.617618 8.806853 7.306640 9.532289 9.043303 9.668907 7.663538 7.078799 4.954920 8.105180 4.298035 0.000000 9.781626 4.546353 3.193391 2.117188 2.160296 5.106671 6.626938 5.481349 7.357623 6.728048 4.547065 4.675091 7.368720 7.080566 5.756324 3.168406 6.257603 6.644267 7.473447 7.804251 1.078781 8.154006 5.978377 8.364425 7.576745 6.623388 7.508874 5.248583 4.807897 4.515075 3.820276 8.415937 7.141583 7.423402 8.165707 6.990799 6.764601 5.070657 4.192996 5.912902 2.630470 8.037772 8.576744 0.000000 4.873763 5.840125 4.961731 5.655700 5.449751 4.908617 5.717280 3.599638 4.909744 3.407839 5.098341 2.740987 6.476336 6.955490 2.153027 4.839167 3.388953 1.084758 3.872227 2.141142 5.891165 3.376439 4.160186 5.485725 5.179042 2.868439 3.295297 4.731813 6.181641 2.399736 3.637872 7.155263 7.198262 5.980892 7.624563 6.864247 7.598067 5.962779 4.652370 4.291925 6.040941 4.955327 2.470856 6.626345 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-6.2361,-.1882,.064;2.3678,-.3866,1.6435;2.5942,1.6361,-.3201;2.6263,2.1785,.9187;2.2965,3.8121,-.5047;2.0305,-.7572,.2928;2.4183,-2.2482,-.0639;.5027,-.735,.0313;1.5403,-2.5328,-1.3122;.3304,-1.5627,-1.2547;2.8612,.2072,-.5717;-.2182,.6236,.0219;2.0193,-3.181,1.0976;3.911,-2.4687,-.3424;-1.7211,.4542,.0326;2.4077,2.6537,-1.1619;-2.3934,.1408,1.2196;-2.4694,.5668,-1.1428;-3.772,-.0576,1.2412;-3.8502,.3723,-1.1447;2.4286,3.4876,.7828;-4.4846,.0598,.0518;.0755,-1.3016,.8652;1.2302,-3.5795,-1.3295;2.1186,-2.361,-2.2237;.3302,-.8984,-2.1241;-.6277,-2.0841,-1.2585;2.6776,.0562,-1.6339;3.9209,.0625,-.3675;.0633,1.1949,-.8647;.0801,1.2008,.9023;2.2242,-4.215,.8091;2.6019,-2.9689,1.9986;.9579,-3.1199,1.3492;4.0953,-3.5332,-.5135;4.2598,-1.9389,-1.2322;4.5248,-2.1602,.51;1.7747,-.8338,2.2609;2.3552,2.5113,-2.2297;-1.8355,.0522,2.1464;2.6654,1.546,1.7245;-4.2822,-.2958,2.1665;-4.4189,.4637,-2.0617;2.3858,4.1597,1.6256;-1.9727,.8111,-2.0757; 0.3845351 0.1427165 0.1172402 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1073 RedAO= T EigKep= 1.24D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 9.57D-07 NBFU= 1069 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1183 1183 1183 1183 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51494572484 -1361.57199051900 -0.057044794161 -1361.57195326603 0.000037252969 -1361.57226087543 -0.000307609398 -1361.57229069106 -0.000029815629 -1361.57229452141 -0.000003830351 -1361.57229484572 -0.000000324314 -1361.57229486234 -0.000000016619 -1361.57229486629 -0.000000003952 -1361.57229486637 -0.000000000075 -1361.57229486631 0.000000000058 -1361.57229486653 -0.000000000218 -1361.57229487 12 1.356046578400e+03 -7.146245842047e+03 2.438152847991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412652691 LenY= 1411199461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42326.600S 2024-12-24T07:15:19.000 -101.56043 -19.15766 -14.47071 -14.45742 -14.36438 -10.29820 -10.29600 -10.26047 -10.25244 -10.24338 -10.19704 -10.19595 -10.19256 -10.19202 -10.18890 -10.18831 -10.18780 -10.18315 -10.17094 -10.16896 -10.16255 -10.16232 -9.47511 -7.23882 -7.23042 -7.23010 -1.16517 -1.05848 -0.97243 -0.92994 -0.89930 -0.86698 -0.84950 -0.79914 -0.79045 -0.76632 -0.75777 -0.71705 -0.71290 -0.69513 -0.68991 -0.68344 -0.64879 -0.63075 -0.61781 -0.59718 -0.58979 -0.56275 -0.55852 -0.54103 -0.52157 -0.51629 -0.50721 -0.49239 -0.48837 -0.48433 -0.46980 -0.46165 -0.45538 -0.44099 -0.43933 -0.43901 -0.43068 -0.42316 -0.42191 -0.40673 -0.39919 -0.38875 -0.38355 -0.37788 -0.36891 -0.36417 -0.36249 -0.35583 -0.35295 -0.35027 -0.34772 -0.33348 -0.33053 -0.32512 -0.32261 -0.31794 -0.29528 -0.27512 -0.25287 -0.07436 -0.03426 -0.03093 -0.02016 -0.01311 -0.00051 0.00087 0.00272 0.00449 0.01793 0.01969 0.02368 0.02700 0.02904 0.03208 0.04051 0.04271 0.04432 0.04624 0.04825 0.05507 0.05587 0.06145 0.06210 0.06555 0.06839 0.07279 0.07501 0.08407 0.08487 0.08934 0.09222 0.09390 0.10046 0.10256 0.10593 0.10868 0.11078 0.11277 0.11751 0.12029 0.12055 0.12205 0.12650 0.12880 0.13346 0.13515 0.13542 0.13841 0.14152 0.14447 0.14778 0.14978 0.15272 0.15530 0.15840 0.15859 0.16479 0.16717 0.17068 0.17296 0.17431 0.17618 0.17889 0.18177 0.18436 0.18700 0.19219 0.19390 0.19574 0.19703 0.20170 0.20236 0.20430 0.20477 0.20993 0.21111 0.21252 0.21396 0.21420 0.21958 0.22142 0.22288 0.22765 0.22887 0.23225 0.23472 0.23691 0.24037 0.24082 0.24726 0.24991 0.25217 0.25350 0.25641 0.26034 0.26157 0.26291 0.26997 0.27036 0.27306 0.27646 0.27863 0.28108 0.28386 0.28942 0.29089 0.29419 0.29597 0.30164 0.30276 0.30455 0.30976 0.31195 0.31619 0.32211 0.32367 0.32643 0.33223 0.33448 0.33910 0.34343 0.34645 0.34753 0.35074 0.35250 0.36170 0.36579 0.36913 0.37324 0.37810 0.37937 0.38268 0.38933 0.39058 0.39733 0.39843 0.40001 0.40114 0.40274 0.40772 0.41286 0.41496 0.42093 0.42553 0.42905 0.43404 0.43851 0.43897 0.44120 0.44793 0.45413 0.45546 0.46187 0.46360 0.46811 0.47407 0.47867 0.48027 0.48726 0.49247 0.49771 0.50223 0.50392 0.50471 0.50969 0.51522 0.51923 0.52682 0.52998 0.53141 0.53268 0.54277 0.54714 0.54933 0.55142 0.55607 0.55795 0.56075 0.56343 0.56616 0.57214 0.57312 0.57555 0.57790 0.58221 0.58451 0.58681 0.58849 0.59145 0.59298 0.59864 0.60017 0.60444 0.60644 0.60835 0.61461 0.61537 0.61642 0.62477 0.62784 0.62960 0.63558 0.64156 0.64824 0.64912 0.65469 0.65700 0.65928 0.66037 0.66229 0.67127 0.67343 0.67772 0.68269 0.68624 0.68810 0.69323 0.69629 0.70239 0.70380 0.70679 0.71056 0.71548 0.71753 0.72284 0.72800 0.73307 0.73449 0.73857 0.74334 0.75304 0.75538 0.76200 0.76631 0.76887 0.77329 0.78056 0.78301 0.78726 0.79187 0.79489 0.79776 0.80157 0.80928 0.81101 0.82243 0.82549 0.83319 0.83626 0.84003 0.84557 0.84996 0.85920 0.86123 0.86361 0.87272 0.88011 0.88240 0.89304 0.89614 0.90188 0.91194 0.91221 0.92627 0.93161 0.93812 0.93884 0.94802 0.94992 0.95656 0.96548 0.97198 0.97310 0.98126 0.98311 0.98767 1.00401 1.00682 1.00867 1.01633 1.02216 1.02663 1.02911 1.03467 1.04743 1.05290 1.05703 1.06129 1.06203 1.06878 1.07002 1.07454 1.08287 1.08603 1.09418 1.10085 1.10174 1.10548 1.11017 1.11637 1.12118 1.12569 1.12966 1.13583 1.13848 1.14422 1.14842 1.15138 1.15807 1.16119 1.16801 1.17182 1.17384 1.17552 1.17873 1.18368 1.18805 1.19036 1.19434 1.20136 1.20264 1.20682 1.21063 1.21988 1.22454 1.22788 1.23209 1.23922 1.24243 1.24733 1.24941 1.25197 1.26067 1.26603 1.27166 1.27608 1.27634 1.28498 1.28609 1.29433 1.30120 1.30294 1.30567 1.31251 1.31715 1.32279 1.32443 1.33213 1.33597 1.34083 1.34600 1.34802 1.35502 1.35839 1.36666 1.37259 1.38056 1.38686 1.39021 1.39471 1.40301 1.40381 1.40834 1.41265 1.42111 1.42618 1.43123 1.43172 1.43630 1.43878 1.45085 1.45196 1.45776 1.46153 1.46384 1.47327 1.47755 1.48257 1.48669 1.49468 1.49878 1.50054 1.50358 1.50555 1.51691 1.52258 1.52595 1.52842 1.53636 1.53909 1.54669 1.55040 1.55682 1.56590 1.56968 1.58230 1.58421 1.59400 1.60205 1.60619 1.61148 1.61286 1.61877 1.63084 1.63579 1.64476 1.65259 1.65548 1.66111 1.66815 1.67119 1.68310 1.68765 1.69271 1.69969 1.70306 1.70791 1.71666 1.72697 1.73543 1.73968 1.74943 1.75359 1.75712 1.76438 1.78276 1.78518 1.79792 1.80151 1.81274 1.82791 1.83211 1.83848 1.84724 1.85386 1.86249 1.86664 1.86939 1.88442 1.89405 1.89993 1.90352 1.91691 1.92484 1.92661 1.93031 1.93688 1.94354 1.95071 1.96254 1.96591 1.97770 1.98468 1.99282 2.00068 2.01216 2.01788 2.02154 2.03431 2.04253 2.05206 2.06058 2.06742 2.07190 2.07672 2.08322 2.09069 2.10154 2.10839 2.11690 2.11844 2.12471 2.12497 2.14355 2.15300 2.15873 2.16547 2.17747 2.18144 2.19506 2.19929 2.20268 2.21115 2.21369 2.21828 2.22804 2.23980 2.25943 2.26194 2.26526 2.27094 2.27991 2.28446 2.29903 2.32181 2.32963 2.34071 2.34833 2.35875 2.36160 2.36393 2.37638 2.38136 2.39654 2.40743 2.41123 2.42032 2.42810 2.43520 2.43709 2.44796 2.46803 2.47609 2.49035 2.50002 2.51638 2.52947 2.53423 2.55104 2.55662 2.56464 2.57004 2.57356 2.59706 2.60372 2.61144 2.63775 2.64321 2.65285 2.66339 2.68395 2.70285 2.71300 2.73636 2.75002 2.77390 2.78475 2.79352 2.79716 2.80096 2.81163 2.82073 2.82313 2.83187 2.83606 2.84373 2.85530 2.86308 2.86562 2.87766 2.88559 2.89123 2.89588 2.89770 2.91044 2.91428 2.92243 2.92834 2.93199 2.94977 2.95448 2.95772 2.96772 2.96919 2.97915 2.98636 2.99306 2.99928 3.00823 3.02037 3.03028 3.03175 3.03558 3.05245 3.06019 3.07078 3.07567 3.09010 3.09301 3.10089 3.10878 3.11384 3.11697 3.13324 3.14167 3.14590 3.14914 3.16331 3.16478 3.17048 3.18089 3.18736 3.19593 3.20068 3.20534 3.21244 3.22291 3.22829 3.23432 3.24371 3.25236 3.25714 3.26334 3.27129 3.27321 3.28561 3.29094 3.29414 3.30687 3.31235 3.31779 3.32848 3.34078 3.34292 3.34679 3.35273 3.36320 3.37090 3.37139 3.37924 3.38126 3.38923 3.40250 3.40765 3.42039 3.42772 3.43664 3.44017 3.45206 3.45782 3.46581 3.47955 3.48320 3.49062 3.50348 3.50956 3.52080 3.53026 3.53879 3.54344 3.54769 3.56389 3.57334 3.58423 3.58912 3.59220 3.59900 3.60643 3.61292 3.62355 3.62933 3.64648 3.65759 3.67751 3.68226 3.68714 3.70088 3.70886 3.71808 3.72398 3.73127 3.74336 3.75041 3.75616 3.76989 3.78591 3.79575 3.79813 3.80159 3.82166 3.83284 3.83584 3.83843 3.84719 3.86055 3.87572 3.89263 3.90083 3.90239 3.91577 3.93736 3.94316 3.95758 3.96510 3.97749 3.98735 3.99391 3.99816 4.00603 4.00985 4.01570 4.02544 4.03069 4.04412 4.05275 4.06272 4.07006 4.07514 4.08715 4.09258 4.12253 4.13269 4.14916 4.15785 4.16688 4.16814 4.17942 4.19956 4.21367 4.21699 4.22369 4.23619 4.24593 4.26050 4.26852 4.27140 4.27512 4.29522 4.31173 4.32627 4.33177 4.33898 4.34482 4.35479 4.36905 4.37401 4.37889 4.38079 4.38651 4.39063 4.40491 4.40647 4.41835 4.42345 4.42835 4.43923 4.44862 4.45707 4.45981 4.46933 4.49173 4.49618 4.50169 4.51224 4.51830 4.52366 4.52980 4.53467 4.54669 4.55228 4.56517 4.57602 4.58494 4.59089 4.59658 4.60497 4.61578 4.62429 4.63618 4.63973 4.66179 4.66520 4.68419 4.69175 4.70089 4.70296 4.73389 4.74678 4.75150 4.75946 4.76593 4.77962 4.79406 4.81250 4.82664 4.83916 4.84269 4.84871 4.85750 4.86695 4.87806 4.88780 4.89725 4.91383 4.91718 4.92555 4.94134 4.94972 4.95726 4.97266 4.99428 4.99752 5.02162 5.05691 5.07695 5.09354 5.12068 5.13604 5.15252 5.17433 5.19002 5.20333 5.21204 5.25619 5.26256 5.30949 5.33969 5.36717 5.37814 5.39251 5.42241 5.43642 5.43786 5.44738 5.49930 5.51922 5.53536 5.54911 5.56573 5.60128 5.66807 5.67946 5.69833 5.71105 5.77044 5.80041 5.81273 5.82690 5.83042 5.83957 5.84142 5.85606 5.86875 5.89083 5.89791 5.90873 5.92412 5.93636 5.94121 5.94867 5.96697 6.02670 6.06253 6.18299 6.21620 6.26145 6.35417 6.50626 6.58400 6.59027 6.72218 7.08365 7.11726 7.13804 7.14838 7.18188 7.19116 7.20152 7.20456 7.22939 7.24197 7.25936 7.27017 7.28183 7.29381 7.30584 7.31353 7.33725 7.34399 7.35229 7.36598 7.37065 7.37585 7.39066 7.39802 7.40817 7.43413 7.43942 7.45175 7.46506 7.49189 7.49703 7.51676 7.53825 7.56954 7.57995 7.60192 7.62315 7.62890 7.65930 7.67279 7.69290 7.71261 7.74170 7.75940 7.79464 7.81799 7.83188 7.85612 7.86427 7.87095 7.87586 7.88858 7.90784 7.90845 7.93244 7.94999 7.96019 7.96741 7.97187 8.01435 8.01918 8.03709 8.08114 8.11162 8.16766 8.17918 8.21643 8.25721 8.27730 8.30942 8.31382 8.34259 8.35110 8.37913 8.43193 8.45277 8.48741 8.56263 8.60760 8.69416 8.73328 8.80530 8.83388 8.87803 9.26589 9.36654 10.01843 10.11626 10.40242 10.43336 10.51112 10.52884 10.57537 10.62579 10.72583 10.83222 10.85312 10.97425 11.09068 11.27513 11.49996 12.27519 14.53479 14.53810 14.60973 14.88591 15.11199 24.00432 24.32762 24.39559 24.42480 24.43738 24.46480 24.48513 24.52289 24.54131 24.65176 24.94135 24.95315 24.95714 25.14166 25.35751 25.39528 25.77733 26.02928 27.05770 28.09250 36.11850 36.18053 36.31577 50.32502 216.02900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl 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 H H H H H H -0.339562 -0.821747 -0.207337 -0.490855 -0.904505 0.879279 -0.444375 -0.513381 -0.234760 -0.139669 0.316002 -0.299369 -0.492556 -0.375243 0.770719 0.549996 -0.273299 -0.210362 -0.841723 -0.799694 0.644434 1.051410 0.136323 0.144350 0.148924 0.166787 0.150686 0.172348 0.195508 0.182121 0.169997 0.165727 0.157145 0.168997 0.159225 0.175023 0.152060 0.296569 0.248736 0.150148 0.315410 0.161929 0.163076 0.240139 0.155371 1.00000 13.6374 3.3852 1.4037 14.1212 -128.4533 -124.7171 -114.5363 11.2652 1.0554 5.2207 -5.8844 -2.1482 8.0326 11.2652 1.0554 5.2207 218.4413 -2.3138 16.1780 56.2389 36.4089 -4.3431 22.7165 30.4720 43.5040 24.8475 -8786.2452 -2949.7191 -783.4128 123.6570 16.7090 46.6356 199.8493 20.1106 -18.5303 -1810.2084 -1384.7409 -562.1684 31.9195 104.9232 77.2152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_trans CONF22 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5722949 RMSD=2.914e-09 Dipole=4.0240998,3.8150973,0.3429019 Quadrupole=-9.37967,6.9971209,2.3825491,1.8284814,-4.9277439,3.9463173 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.3025878313 -3.0966835853 -0.1750326386 0 2.0175921459 1.2624617274 1.8186440364 0 1.7432473291 2.518445561 -0.7003857691 0 1.2839664147 3.3285799391 0.2808072172 0 0.5789628314 4.1441345424 -1.6274273359 0 2.1573739534 0.4200096655 0.6582975401 0 3.2152905254 -0.7397895171 0.8491498225 0 0.8592903237 -0.3596528987 0.3265615751 0 2.8220659423 -1.7391332375 -0.2718975908 0 1.3283890732 -1.4878065828 -0.6093456987 0 2.6467373465 1.3821891572 -0.4381354977 0 -0.3592636474 0.4301935808 -0.180346753 0 3.0307834185 -1.3883945809 2.236120936 0 4.6785541135 -0.2913692383 0.739181063 0 -1.60825458 -0.4227197531 -0.1901405669 0 1.3115435791 3.0478773206 -1.8459972396 0 -2.3056989322 -0.6767745994 0.9964821756 0 -2.0740833153 -1.0084465656 -1.3708951571 0 -3.4352564921 -1.4917771782 1.013182329 0 -3.2024038756 -1.8277048114 -1.3776824833 0 0.5722496979 4.2908864026 -0.3012328045 0 -3.8689046814 -2.0603325202 -0.1804813965 0 0.5586123557 -0.8061431649 1.2800637012 0 3.0057017958 -2.7658311662 0.0510012128 0 3.4419312073 -1.5720844581 -1.156597011 0 1.2186276914 -1.1725959081 -1.6513338727 0 0.712950474 -2.3797857913 -0.4852649126 0 2.7676968385 0.8758016782 -1.3939974363 0 3.5983597765 1.8212169669 -0.1426935996 0 -0.1777966344 0.7967368486 -1.1924553005 0 -0.5265296259 1.2969937548 0.4661232999 0 3.7166048118 -2.23453105 2.3264955998 0 3.2667224795 -0.685860139 3.040424584 0 2.020705608 -1.7724288166 2.3970818226 0 5.335489507 -1.1403795175 0.9491821649 0 4.9376883603 0.0716829665 -0.2583765591 0 4.9101767 0.4932001089 1.4666979632 0 1.5638172763 0.7772300837 2.5197411401 0 1.5450335596 2.6094998623 -2.803300473 0 -1.9666826349 -0.2300332977 1.9257873755 0 1.4270549032 3.0408737279 1.2543171511 0 -3.9693899211 -1.6780380247 1.9368559754 0 -3.5541515441 -2.2745228164 -2.299284566 0 0.0720344806 5.0644601296 0.2601380613 0 -1.5528162655 -0.8254688072 -2.3044362273