Gaussian 16 GINC-DEPAZ21 APULGAR Optimization metconazole_cis CONF19 octanol EM64L-G16RevC.01 28-Oct-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-4.8292,-3.1914,1.473;2.1963,.9684,-1.8337;.9715,2.8132,-.1973;-.1379,2.8142,.5605;-.4467,3.9625,-1.258;2.2357,.6935,-.4494;3.5528,-.0387,-.0437;1.1017,-.2796,-.0007;3.1994,-1.4916,-.379;1.769,-1.6704,.1259;2.1554,2.0709,.2081;-.1181,-.3038,-.9322;3.8217,.083,1.4607;4.7802,.4519,-.801;-1.2805,-1.0429,-.3267;.797,3.5014,-1.3012;-1.6709,-2.2943,-.7922;-2.0072,-.4783,.7208;-2.7554,-2.966,-.2431;-3.0936,-1.13,1.2807;-.9959,3.5228,-.1004;-3.4618,-2.3737,.7893;.7581,.0398,.9872;3.9026,-2.1973,.0674;3.2482,-1.6525,-1.4613;1.233,-2.4336,-.4407;1.7668,-2.0025,1.1648;3.0222,2.6764,-.0584;2.1098,1.999,1.2906;.1468,-.7765,-1.881;-.4462,.7087,-1.1761;4.1581,1.0838,1.7381;2.9535,-.1554,2.0779;4.6176,-.607,1.7466;4.9733,1.5134,-.6285;5.6653,-.0909,-.4628;4.7009,.2967,-1.8771;2.2212,.1485,-2.3395;1.5215,3.6765,-2.0785;-1.1278,-2.7582,-1.6069;-1.7276,.495,1.1072;-3.0435,-3.9366,-.6246;-3.6499,-.669,2.086;-2.0025,3.7413,.2141;-.8918,4.5422,-1.9609; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516454/Gau-884846.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516454/" 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_cis CONF19 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 5 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 16 21 45 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 41 22 42 22 43 44 1.7338 1.4119 0.9637 1.3435 1.4549 1.3125 1.2942 1.3271 1.3546 1.014 1.5605 1.5602 1.5284 1.5324 1.533 1.5234 1.5478 1.5349 1.0936 1.5274 1.0917 1.0953 1.0913 1.0907 1.0904 1.0859 1.5047 1.0927 1.0919 1.0917 1.0915 1.0915 1.0927 1.092 1.0901 1.3911 1.3944 1.0769 1.3888 1.0835 1.3851 1.0839 1.3841 1.0819 1.387 1.0819 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 21 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 5 5 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 21 45 45 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 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.3712 121.0054 111.3586 127.5927 105.0593 107.1534 125.9761 126.8684 111.7059 112.5286 104.1675 104.2454 110.8157 113.5867 101.1471 111.4664 113.5558 109.2958 112.4791 108.7174 105.6965 114.3912 107.817 112.2156 108.9015 107.6469 104.7501 112.0193 110.1987 113.1051 110.555 106.2823 105.7568 111.9747 110.5288 111.7293 110.6315 106.2979 112.504 107.1824 106.1044 110.7045 111.8015 108.2826 112.179 109.9426 111.0847 108.9185 108.2564 106.2565 112.0983 113.4513 109.5592 107.5525 106.7575 107.0876 112.1357 109.8213 112.727 106.9056 107.8709 107.0894 121.6069 120.3973 117.9941 106.227 127.0735 126.688 121.4657 119.7423 118.7896 121.4613 119.8027 118.7345 119.1074 120.1649 120.7268 119.1375 120.2404 120.6206 110.201 125.5617 124.237 119.6624 119.5055 120.8314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 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 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 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 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 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 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 61.6746 -55.1882 -178.6577 -178.0245 -0.2436 96.491 -141.5932 -26.0592 -80.9005 41.0153 156.5493 0.2419 179.0704 177.8414 -3.3301 0.1469 -179.6814 -0.1422 -178.9766 179.357 0.5226 -0.0057 179.8253 -179.4991 0.3319 -83.2075 160.7277 37.525 38.5639 -77.5009 159.2963 161.1237 45.0588 -78.1439 100.6009 -23.3617 -143.055 -20.6248 -144.5875 95.7192 -141.3492 94.6882 -25.0052 56.92 -62.976 176.2015 177.1885 57.2925 -63.5301 -65.8592 174.2448 53.4222 -42.5702 -165.5398 76.3587 75.087 -47.8826 -165.9841 -164.0606 72.9698 -45.1316 -73.7209 48.3475 167.953 175.3153 -62.6164 56.9892 52.1984 174.2667 -66.1277 60.6464 179.3532 -61.3297 174.7661 -66.5271 52.7899 -64.0501 54.6567 173.9737 -5.5169 -127.4322 114.2582 119.8022 -2.1132 -120.4227 -121.1222 116.9624 -1.3471 -168.9434 69.6989 -47.6275 70.6547 -50.703 -168.0294 -49.1549 -170.5125 72.161 30.2753 152.3482 -89.4322 152.54 -85.3872 32.8324 -88.4129 33.66 151.8795 -107.9005 72.5803 14.0433 -165.476 129.173 -50.3462 -179.1234 0.3054 0.407 179.8358 178.9992 -0.5504 -0.5371 179.9133 0.0489 179.7106 -179.3852 0.2765 0.2077 -179.3539 179.762 0.2004 179.298 -0.3945 -0.3617 179.9457 -179.4243 0.2688 0.1357 179.8287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2010.4871107342 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= 1.09D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 7.88D-07 NBFU= 628 Berny optimization. local minimum Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00333 0.00393 0.00480 0.00585 0.00740 0.00920 0.01133 0.01531 0.01637 0.01911 0.02012 0.02216 0.02222 0.02248 0.02249 0.02268 0.02270 0.02279 0.02298 0.02439 0.02570 0.02602 0.02704 0.02856 0.02904 0.03975 0.04151 0.04481 0.04514 0.04607 0.04982 0.05046 0.05232 0.05324 0.05335 0.05374 0.05463 0.05619 0.05665 0.05701 0.06032 0.06497 0.06786 0.07146 0.07254 0.07790 0.09022 0.09303 0.09772 0.09932 0.11287 0.12618 0.13164 0.14760 0.15613 0.15690 0.15781 0.15832 0.15973 0.15993 0.16000 0.16002 0.16007 0.16011 0.16025 0.16041 0.16106 0.16450 0.16883 0.17535 0.19205 0.19948 0.21877 0.22074 0.22441 0.23305 0.24457 0.24821 0.25084 0.25499 0.25963 0.26647 0.27721 0.28446 0.28612 0.29046 0.29387 0.29729 0.30236 0.31393 0.32428 0.34181 0.34245 0.34420 0.34479 0.34524 0.34599 0.34615 0.34645 0.34670 0.34706 0.34750 0.34778 0.34823 0.34860 0.35564 0.35580 0.35734 0.35766 0.35907 0.36349 0.36440 0.37828 0.40322 0.43017 0.43227 0.45307 0.46929 0.47439 0.47806 0.47997 0.49187 0.52322 0.54587 0.56056 0.58966 0.61065 0.67448 -6.01329963e-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 3.34398 2.71705 1.82241 2.58365 2.77599 2.49704 2.46576 2.52917 2.58175 1.91906 2.97208 2.95922 2.89646 2.91730 2.91551 2.89299 2.94299 2.91541 2.06423 2.90491 2.06501 2.07192 2.06319 2.06335 2.05901 2.05120 2.85705 2.06576 2.06294 2.06623 2.06486 2.06652 2.06886 2.06799 2.06290 2.64095 2.64768 2.03424 2.63711 2.04988 2.63090 2.05036 2.62502 2.04667 2.63054 2.04679 2.03598 1.91979 2.11211 1.94081 2.22884 1.82831 1.87176 2.19617 2.21523 1.94143 1.95691 1.80808 1.82372 1.94757 1.99003 1.75754 1.94729 1.97621 1.91400 1.96400 1.90158 1.84394 1.99390 1.87021 1.96736 1.90698 1.87821 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2.06423 2.90491 2.06501 2.07192 2.06319 2.06335 2.05901 2.05120 2.85703 2.06576 2.06293 2.06623 2.06486 2.06652 2.06886 2.06799 2.06289 2.64095 2.64767 2.03424 2.63710 2.04988 2.63090 2.05036 2.62502 2.04667 2.63053 2.04679 2.03597 1.91978 2.11211 1.94084 2.22881 1.82829 1.87176 2.19617 2.21524 1.94145 1.95689 1.80810 1.82372 1.94756 1.99003 1.75754 1.94727 1.97623 1.91402 1.96398 1.90158 1.84395 1.99391 1.87021 1.96736 1.90698 1.87820 1.83430 1.95059 1.91283 1.97570 1.92673 1.86420 1.84540 1.94845 1.92526 1.95209 1.93128 1.86264 1.96393 1.86785 1.84715 1.92018 1.94991 1.91159 1.95564 1.91072 1.92554 1.91067 1.90074 1.85792 1.94889 1.96982 1.90591 1.88552 1.87219 1.87770 1.94759 1.91336 1.95299 1.87697 1.88642 1.88383 2.12033 2.09946 2.06323 1.85696 2.20764 2.21858 2.11853 2.08963 2.07503 2.11840 2.08762 2.07717 2.07368 2.10541 2.10409 2.07383 2.10689 2.10246 1.92692 2.19168 2.16459 2.08327 2.08122 2.11870 1.04654 -0.98853 3.14103 -3.09330 -0.00490 1.69863 -2.47332 -0.43559 -1.38027 0.73097 2.76869 0.00443 -3.13360 3.08839 -0.04963 0.00340 -3.13747 -0.00219 3.13581 3.13287 -0.01232 -0.00086 3.14003 -3.13582 0.00506 -1.43653 2.81696 0.66412 0.67846 -1.35124 2.77911 2.83691 0.80721 -1.34563 1.72862 -0.44391 -2.52257 -0.37610 -2.54863 1.65589 -2.50693 1.60373 -0.47493 1.04367 -1.03732 3.11875 3.13400 1.05300 -1.07411 -1.08802 3.11417 0.98706 -0.73661 -2.88619 1.33388 1.31765 -0.83193 -2.89504 -2.84599 1.28761 -0.77550 -1.27817 0.84999 2.93749 3.07314 -1.08188 1.00562 0.91650 3.04466 -1.15102 1.09490 -3.11083 -1.02138 3.07368 -1.13205 0.95740 -1.08289 0.99457 3.08402 -0.07829 -2.20495 2.01036 2.11075 -0.01591 -2.08379 -2.08515 2.07137 0.00349 -2.95843 1.20155 -0.83750 1.21957 -0.90364 -2.94269 -0.88429 -3.00750 1.23664 0.51570 2.64001 -1.56898 2.64909 -1.50978 0.56441 -1.54543 0.57889 2.65308 -1.87299 1.24927 0.25024 -2.91067 2.27508 -0.88584 3.12164 -0.02161 -0.00102 3.13892 -3.12307 0.01756 -0.00018 3.14045 0.00050 -3.14069 -3.13944 0.00255 0.00186 -3.13998 -3.13878 0.00257 3.14086 0.00124 -0.00113 -3.14075 3.14116 -0.00240 -0.00019 3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001152 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.891056e-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 5 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 16 21 45 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 41 22 42 22 43 44 1.7696 1.4378 0.9644 1.3672 1.469 1.3214 1.3048 1.3384 1.3662 1.0155 1.5728 1.5659 1.5327 1.5438 1.5428 1.5309 1.5574 1.5428 1.0923 1.5372 1.0928 1.0964 1.0918 1.0919 1.0896 1.0854 1.5119 1.0932 1.0917 1.0934 1.0927 1.0936 1.0948 1.0943 1.0916 1.3975 1.4011 1.0765 1.3955 1.0848 1.3922 1.085 1.3891 1.083 1.392 1.0831 1.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 21 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 5 5 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 21 45 45 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 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.9957 121.0152 111.2003 127.7029 104.7545 107.2442 125.8311 126.9235 111.2355 112.1225 103.5955 104.4915 111.5878 114.0204 100.6994 111.5716 113.2284 109.664 112.5289 108.9525 105.6502 114.2423 107.155 112.7217 109.2621 107.6133 105.0961 111.7601 109.5985 113.1998 110.3932 106.811 105.7334 111.6383 110.3101 111.8469 110.6538 106.7209 112.5264 107.02 105.833 110.0183 111.722 109.5249 112.0503 109.4756 110.3265 109.4736 108.9032 106.4506 111.6642 112.8628 109.2003 108.0321 107.2677 107.5841 111.5887 109.6274 111.8981 107.5423 108.0833 107.9354 121.4868 120.2897 118.2145 106.3969 126.4869 127.1159 121.3827 119.7266 118.8906 121.3753 119.6118 119.013 118.8131 120.6311 120.5558 118.8217 120.7159 120.4624 110.4034 125.5746 124.022 119.3628 119.2446 121.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 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 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 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 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 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 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 59.9624 -56.6381 179.968 -177.2372 -0.2784 97.3298 -141.7042 -24.9529 -79.0859 41.8802 158.6315 0.2493 -179.5455 176.9548 -2.84 0.1954 -179.7641 -0.1207 179.6724 179.5005 -0.7064 -0.0524 179.9079 -179.6683 0.292 -82.3064 161.4014 38.0526 38.8738 -77.4184 159.2327 162.5447 46.2525 -77.0963 99.0433 -25.4335 -144.532 -21.5474 -146.0242 94.8773 -143.636 91.8872 -27.2113 59.7974 -59.4358 178.6909 179.5627 60.3295 -61.5438 -62.3404 178.4264 56.5532 -42.2072 -165.3684 76.4232 75.4939 -47.6673 -165.8758 -163.0651 73.7737 -44.4348 -73.2339 48.7017 168.3063 176.0779 -61.9864 57.6182 52.5109 174.4466 -65.9488 62.7332 -178.2373 -58.5206 176.1086 -64.8619 54.8548 -62.0458 56.9837 176.7004 -4.4887 -126.3375 115.1817 120.9334 -0.9154 -119.3962 -119.4734 118.6778 0.197 -169.4912 68.8573 -47.9713 69.8907 -51.7607 -168.5893 -50.6519 -172.3034 70.868 29.551 151.2655 -89.893 151.7841 -86.5014 32.3401 -88.5437 33.1708 152.0123 -107.3101 71.583 14.3425 -166.7643 130.3559 -50.7509 178.8554 -1.2388 -0.06 179.8459 -178.9379 1.0076 -0.009 179.9365 0.0295 -179.9479 -179.8771 0.1455 0.1061 -179.907 -179.8397 0.1472 179.9584 0.0717 -0.0642 -179.9509 179.9749 -0.1382 -0.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0570451011 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-4.8292,-3.1914,1.473;2.1963,.9684,-1.8337;.9715,2.8132,-.1973;-.1379,2.8142,.5605;-.4467,3.9625,-1.258;2.2357,.6934,-.4494;3.5528,-.0387,-.0437;1.1017,-.2796,-.0007;3.1994,-1.4916,-.379;1.769,-1.6704,.1259;2.1554,2.0709,.2081;-.1181,-.3038,-.9322;3.8217,.083,1.4607;4.7802,.4519,-.801;-1.2805,-1.0429,-.3267;.797,3.5014,-1.3012;-1.6709,-2.2943,-.7922;-2.0072,-.4783,.7208;-2.7554,-2.966,-.2431;-3.0936,-1.13,1.2807;-.9959,3.5228,-.1004;-3.4618,-2.3737,.7893;.7581,.0398,.9872;3.9026,-2.1973,.0674;3.2482,-1.6525,-1.4613;1.233,-2.4336,-.4407;1.7668,-2.0025,1.1648;3.0222,2.6764,-.0584;2.1098,1.999,1.2906;.1468,-.7765,-1.881;-.4462,.7087,-1.1761;4.1581,1.0838,1.7381;2.9535,-.1554,2.0779;4.6176,-.607,1.7466;4.9733,1.5134,-.6285;5.6653,-.0909,-.4628;4.7009,.2967,-1.8771;2.2212,.1485,-2.3395;1.5215,3.6765,-2.0785;-1.1278,-2.7582,-1.6069;-1.7276,.495,1.1072;-3.0435,-3.9366,-.6246;-3.6499,-.669,2.086;-2.0025,3.7413,.2141;-.8918,4.5422,-1.9609; 0.000000 8.808938 0.000000 8.514359 2.753410 0.000000 7.675199 3.819344 1.343489 0.000000 8.822913 4.035040 2.111233 2.172756 0.000000 8.288629 1.411898 2.480971 3.339359 4.305342 0.000000 9.082807 2.461405 3.849674 4.703701 5.786202 1.560541 0.000000 6.769494 2.472989 3.101780 3.379758 4.687590 1.560195 2.463282 0.000000 8.412968 3.028880 4.850553 5.528072 6.619208 2.389146 1.532357 2.452048 0.000000 6.903943 3.314504 4.565406 4.892446 6.209154 2.477183 2.423410 1.547773 1.527411 0.000000 8.836093 2.320762 1.454932 2.436305 3.535282 1.528433 2.542953 2.584316 3.758455 3.762066 0.000000 6.026421 2.790717 3.382776 3.456891 4.291327 2.601568 3.786173 1.534934 3.566911 2.558928 3.479663 0.000000 9.249885 3.778752 4.280979 4.893693 6.376632 2.556663 1.533046 3.109007 2.500178 3.011587 2.880570 4.625764 0.000000 10.525451 2.830125 4.521757 5.623279 6.312978 2.579962 1.523403 3.834960 2.540466 3.798728 3.244855 4.957985 2.483923 0.000000 4.522003 4.290110 4.467475 4.119470 5.159155 3.923520 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7.025294 4.515118 4.875539 7.396886 7.173635 5.668936 2.100914 6.796426 5.672044 7.755359 6.778343 2.136533 7.730287 5.580135 8.524686 7.458599 7.355657 7.679992 4.769705 5.135926 5.255622 3.790342 7.232378 7.324009 8.465985 6.869871 8.260727 7.049970 5.436068 2.582697 7.113851 5.054475 8.673228 7.076786 2.580370 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-6.0657,-.3079,.4952;2.5879,-.1434,-1.4313;2.1577,1.9557,.3622;1.0983,2.4745,1.0535;1.6167,3.7454,-.6577;2.231,-.4993,-.0848;2.8971,-1.8591,.3407;.6932,-.7507,.0709;1.9081,-2.8692,-.2797;.5126,-2.2966,.0166;2.7592,.6728,.7497;-.1776,-.0121,-.9666;2.916,-2.0261,1.8743;4.3211,-2.0276,-.1955;-1.6485,-.0791,-.6237;2.4719,2.716,-.6718;-2.5316,-.8823,-1.3504;-2.1564,.6541,.4569;-3.8845,-.9607,-1.0173;-3.5027,.5921,.8061;.7873,3.5682,.4134;-4.3526,-.2202,.0607;.4062,-.3889,1.0608;2.0538,-3.876,.1192;2.0744,-2.9296,-1.3617;-.2164,-2.5903,-.7413;.1388,-2.6683,.9727;3.8359,.7716,.6145;2.536,.5477,1.8046;-.0138,-.4474,-1.9559;.122,1.0353,-1.0362;3.6575,-1.3728,2.3423;1.9466,-1.8224,2.3355;3.1893,-3.0559,2.1206;4.9945,-1.2614,.202;4.7151,-3.0025,.1078;4.3546,-1.9758,-1.2854;2.2944,-.8293,-2.0425;3.2593,2.5354,-1.3834;-2.1652,-1.4585,-2.1933;-1.4906,1.2842,1.0373;-4.558,-1.5878,-1.5885;-3.8842,1.1647,1.6426;-.0069,4.2458,.6794;1.6003,4.5138,-1.3214; 0.3934534 0.1502860 0.1209521 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= 645 645 645 645 645 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= 1.16D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.40D-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 5.04369061e+00 4.46958214e+00 -1.23502209e+00 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 -0.011986858 -0.007389352 0.006153575 -0.000045566 0.002434983 -0.013423001 0.011055026 -0.002698228 -0.000349924 -0.005790948 -0.007603601 0.016757392 -0.007447509 0.006805168 -0.008222459 0.000016465 -0.000017583 0.010556754 0.004022679 -0.000376214 0.000144697 -0.003394082 0.000044727 0.003075949 0.002160266 -0.004882441 -0.001958597 -0.001950547 -0.005761995 0.000997130 0.006144219 0.001422594 0.004203522 -0.001696176 0.001861794 -0.002804161 0.001381867 0.000532481 0.006405973 0.004191611 0.001446746 -0.002378482 0.000372564 0.001084257 -0.001510847 0.009883076 0.004160223 -0.011868526 0.002396702 -0.002180089 -0.003813052 0.001262516 0.004878041 0.002076366 -0.000398967 -0.004564512 -0.002579118 -0.002176901 0.002826713 0.003829535 -0.014950551 0.003898800 0.002976957 0.006215891 0.003574736 -0.002897375 0.000416901 0.000736227 -0.001197597 0.000780076 -0.000294634 0.000596036 -0.000293047 0.000753800 -0.001167507 -0.000622859 -0.000106580 -0.000342924 0.000012877 -0.000034718 0.001010942 -0.000383380 -0.000889230 -0.001494193 -0.000830840 -0.000446906 -0.000451950 0.001250205 0.000134965 -0.000570208 0.001418682 0.001296984 0.000427529 0.000337502 0.001414706 -0.000272897 -0.001046091 -0.000210900 -0.000122097 0.001185158 -0.001186266 -0.000171042 -0.000477825 0.001547230 0.000370860 0.001049534 -0.001334000 0.001054565 -0.001803599 0.000001875 -0.001293867 0.000475616 -0.000129827 -0.000949112 0.000166048 -0.001275531 0.000394106 0.000581605 -0.000334684 -0.000804837 0.000696486 0.001043345 -0.000135265 -0.000787823 -0.000945886 0.000085483 -0.000853069 -0.000148805 0.000904145 -0.000203285 0.000067974 -0.000176207 -0.000333647 0.000843612 -0.001066270 0.016757392 0.004013672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.52088729741 -1361.52100142145 -0.000114124043 -1361.52100182006 -0.000000398601 -1361.52100261379 -0.000000793732 -1361.52100264702 -0.000000033232 -1361.52100266054 -0.000000013517 -1361.52100266070 -0.000000000163 -1361.52100266069 0.000000000006 -1361.52100266087 -0.000000000171 -1361.52100266098 -0.000000000115 -1361.52100266 10 1.356335560168e+03 -7.171749672403e+03 2.451607343771e+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) PT186649.400S 2024-10-28T19:31:50.000 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 0.334093 -0.252447 0.164547 -0.108096 -0.189479 0.423829 0.309561 0.197152 -0.537431 -0.554442 -0.622839 -0.601937 -0.712379 -0.427710 0.648993 0.161536 -0.137582 -1.180453 -0.696492 -0.455549 0.015235 0.785429 0.177725 0.172282 0.162534 0.166383 0.180870 0.246443 0.229863 0.154052 0.150396 0.158500 0.175678 0.165498 0.155086 0.160699 0.161580 0.283191 0.233138 0.149084 0.171721 0.175389 0.171856 0.217349 0.417147 1.00000 -101.56159 -19.14177 -14.46280 -14.43973 -14.39908 -10.31496 -10.29371 -10.25085 -10.24392 -10.24080 -10.19476 -10.19282 -10.19239 -10.19225 -10.18747 -10.18724 -10.18444 -10.17997 -10.16706 -10.16631 -10.16240 -10.15935 -9.47614 -7.24055 -7.23108 -7.23076 -1.15773 -1.04820 -1.00003 -0.91564 -0.90051 -0.86102 -0.84880 -0.79698 -0.79578 -0.76632 -0.75437 -0.72152 -0.70938 -0.69376 -0.68964 -0.66143 -0.64493 -0.63169 -0.62821 -0.59834 -0.58438 -0.56649 -0.54281 -0.53681 -0.51980 -0.51761 -0.51104 -0.50117 -0.48572 -0.48305 -0.47075 -0.46212 -0.45351 -0.43987 -0.43616 -0.42767 -0.42461 -0.41987 -0.41446 -0.40231 -0.39407 -0.38886 -0.38387 -0.38029 -0.37621 -0.37130 -0.36216 -0.35463 -0.34752 -0.34097 -0.33710 -0.33299 -0.32666 -0.32523 -0.32403 -0.31479 -0.28892 -0.27385 -0.25134 -0.06081 -0.03836 -0.03141 -0.02826 -0.01067 -0.00026 0.00211 0.00384 0.00784 0.01738 0.02188 0.02326 0.02544 0.03028 0.03775 0.03991 0.04219 0.04705 0.05002 0.05485 0.05863 0.05958 0.06481 0.06599 0.06786 0.07280 0.07621 0.08207 0.08614 0.08697 0.08986 0.09675 0.10020 0.10307 0.10438 0.11057 0.11192 0.11385 0.11641 0.11985 0.12357 0.12505 0.12759 0.13184 0.13507 0.13602 0.13714 0.14290 0.14373 0.14798 0.15070 0.15303 0.15628 0.15987 0.16093 0.16505 0.16710 0.16979 0.17227 0.17648 0.17975 0.18168 0.18288 0.18720 0.18975 0.19026 0.19482 0.19597 0.19708 0.20047 0.20178 0.20348 0.20858 0.21187 0.21485 0.21671 0.21838 0.21951 0.22161 0.22530 0.22810 0.23238 0.23597 0.23819 0.23924 0.24257 0.24487 0.24593 0.24876 0.25162 0.25398 0.25831 0.26094 0.26288 0.26412 0.27083 0.27230 0.28024 0.28115 0.28436 0.28817 0.29366 0.29522 0.29750 0.29799 0.30140 0.30864 0.30957 0.31200 0.31628 0.31867 0.32412 0.32735 0.33227 0.33485 0.33584 0.34274 0.34701 0.35552 0.35853 0.36010 0.36710 0.37124 0.37702 0.37777 0.38434 0.38731 0.39977 0.40066 0.41089 0.41738 0.42386 0.43566 0.43929 0.44042 0.44860 0.45134 0.45778 0.46135 0.47544 0.47912 0.49325 0.49833 0.51020 0.51574 0.52529 0.52799 0.53128 0.54123 0.54512 0.55129 0.55369 0.55684 0.56916 0.57692 0.58098 0.58337 0.58879 0.59159 0.59827 0.59932 0.60948 0.61218 0.62113 0.62359 0.62884 0.63575 0.64062 0.64264 0.64703 0.65509 0.65697 0.66262 0.66846 0.67285 0.67614 0.67910 0.68166 0.69094 0.69432 0.69759 0.70050 0.70326 0.70810 0.71354 0.71829 0.72010 0.72301 0.73407 0.73818 0.74044 0.74708 0.75107 0.75284 0.75983 0.76100 0.76917 0.78022 0.78259 0.79298 0.79645 0.80032 0.80825 0.80855 0.81581 0.82477 0.83449 0.84141 0.84923 0.85497 0.85738 0.85897 0.86606 0.86701 0.87677 0.87861 0.88856 0.89850 0.90942 0.91699 0.91771 0.92477 0.93611 0.93807 0.94256 0.95355 0.95653 0.97028 0.98348 0.98795 0.99892 1.01348 1.02180 1.02648 1.03387 1.03865 1.05433 1.07117 1.08006 1.08739 1.09545 1.10092 1.10548 1.11092 1.12080 1.13472 1.14216 1.14801 1.15980 1.17934 1.18504 1.20147 1.20453 1.21044 1.21684 1.24489 1.25319 1.27367 1.28867 1.29249 1.29664 1.30448 1.31306 1.32359 1.33762 1.34975 1.36443 1.38184 1.39426 1.39711 1.42168 1.42974 1.43775 1.44599 1.46306 1.46927 1.48279 1.49689 1.50286 1.51036 1.51425 1.52787 1.53497 1.54640 1.55289 1.56184 1.56451 1.56843 1.57444 1.58062 1.59287 1.60004 1.60505 1.60867 1.61226 1.61537 1.62418 1.62671 1.63844 1.64503 1.64839 1.66029 1.66327 1.66802 1.67728 1.68182 1.69005 1.69387 1.69554 1.70579 1.71081 1.72349 1.73317 1.73661 1.73926 1.75331 1.75834 1.76930 1.77979 1.78075 1.79071 1.79908 1.80111 1.80605 1.81855 1.82520 1.82926 1.83988 1.84764 1.85385 1.86889 1.88063 1.88973 1.89569 1.90557 1.91254 1.91823 1.93104 1.94095 1.95162 1.96051 1.96217 1.97595 1.98307 1.99061 1.99242 2.01377 2.02144 2.04290 2.04355 2.06257 2.06581 2.07247 2.08266 2.09278 2.11189 2.11483 2.12848 2.13293 2.15244 2.15493 2.17856 2.19110 2.20138 2.20967 2.21811 2.22831 2.23717 2.24292 2.24678 2.25495 2.26867 2.27450 2.28006 2.29553 2.31493 2.31581 2.34389 2.34667 2.35791 2.38216 2.39446 2.40736 2.41590 2.42327 2.42937 2.44131 2.45125 2.46381 2.47491 2.47831 2.49422 2.50334 2.51368 2.52690 2.53211 2.53315 2.54799 2.55695 2.55823 2.57367 2.58149 2.59389 2.59562 2.60366 2.61667 2.62712 2.63254 2.64031 2.64998 2.65824 2.67058 2.67511 2.68465 2.69034 2.69385 2.70500 2.71036 2.72855 2.74963 2.75602 2.76124 2.76525 2.76852 2.78294 2.78884 2.80208 2.81373 2.81832 2.82321 2.83220 2.84246 2.84879 2.86897 2.87341 2.88574 2.89153 2.89910 2.90421 2.91467 2.92796 2.93116 2.93906 2.94211 2.95016 2.98658 3.00566 3.01819 3.03262 3.04589 3.05511 3.06924 3.09116 3.11093 3.11532 3.12177 3.14729 3.15769 3.17279 3.19102 3.20834 3.23030 3.25361 3.26292 3.27316 3.30240 3.34172 3.36659 3.39140 3.40728 3.42573 3.46155 3.46180 3.50011 3.50849 3.56039 3.60246 3.65662 3.66520 3.67736 3.68450 3.70085 3.78619 3.79881 3.80702 3.81331 3.82071 3.82997 3.84125 3.85057 3.87165 3.87969 3.90336 3.93125 3.97708 3.99311 4.05555 4.11589 4.12640 4.15046 4.15921 4.17030 4.25251 4.30344 4.34333 4.35446 4.38498 4.42562 4.55305 4.74545 4.83585 4.88993 5.00032 5.22578 5.44414 5.48092 5.68752 9.77126 23.56478 23.76598 23.80866 23.84108 23.88722 23.90903 23.91320 23.92251 23.93431 23.95769 23.96767 23.98416 23.99754 24.00449 24.06691 24.09151 24.16987 25.82598 26.11905 26.56841 35.45442 35.49950 35.62355 49.99727 215.76288 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 0.344605 -0.257956 0.177632 -0.123147 -0.197674 0.390237 0.355432 0.157839 -0.542151 -0.562947 -0.567888 -0.526689 -0.708006 -0.431639 0.549080 0.151152 -0.174361 -1.143162 -0.694683 -0.450031 0.009371 0.788618 0.180415 0.173248 0.162849 0.167878 0.180828 0.246964 0.228691 0.153117 0.150910 0.158150 0.174543 0.165885 0.155492 0.161245 0.161791 0.279355 0.237248 0.151876 0.173826 0.177843 0.174766 0.221676 0.417773 1.00000 4.90720319e+00 4.47784321e+00 -1.27002815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4729 11.3815 -3.2281 17.1911 -131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536 -19.4832 35.8576 -16.3744 17.5824 -1.3978 -5.6536 204.0019 251.3516 -24.4068 90.2644 50.3272 -14.1049 15.4017 10.9370 -51.4468 -40.9062 -8495.8372 -1816.9276 -778.6929 190.0854 44.5674 292.6011 -203.8630 -57.6462 -5.0445 -1622.8344 -1414.7031 -526.2861 -0.6244 -109.2410 43.8660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5210027 3.788E-9 4.071E-6 -14.5407988,25.0102019,-10.4694032,-12.4331338,3.6498518,-9.1004286 C01 [X(C17H23Cl1N3O1)] 1.690948 6.0632064 -2.474453 0.000000993 0.000001827 -0.000012531 -0.000000825 0.000005092 0.000003007 -0.000014249 0.000009720 0.000007362 0.000004402 -0.000005304 0.000008420 0.000007495 0.000008196 0.000000816 0.000002799 0.000003489 0.000004535 0.000000243 0.000001215 0.000009408 -0.000003095 -0.000003899 -0.000003595 -0.000001751 0.000000306 0.000002430 -0.000002183 0.000000202 -0.000001037 0.000003578 -0.000007696 0.000004888 -0.000002899 0.000000778 -0.000000221 -0.000003478 -0.000000262 0.000002691 0.000003858 -0.000001234 0.000003516 0.000001507 0.000003648 -0.000002953 0.000003712 -0.000003956 -0.000003187 0.000000183 -0.000003118 -0.000003807 -0.000000069 -0.000000587 -0.000004952 0.000004186 0.000004088 -0.000010321 -0.000001492 -0.000002136 -0.000009508 0.000005471 -0.000007664 -0.000007405 -0.000007055 -0.000000125 -0.000003116 -0.000002242 0.000000396 0.000000509 -0.000002060 -0.000000245 0.000001838 0.000001648 0.000001837 0.000002342 -0.000001681 0.000000776 -0.000003071 -0.000002449 0.000000612 0.000000928 -0.000000053 0.000000733 0.000001706 0.000000108 -0.000003735 0.000004557 0.000002893 0.000001305 -0.000001654 0.000005002 0.000000680 0.000001209 -0.000003601 0.000000921 0.000003343 -0.000003736 -0.000001411 0.000002174 -0.000003333 -0.000002204 0.000003913 0.000000683 -0.000000321 0.000007174 0.000000186 -0.000000810 0.000006855 0.000002026 -0.000000137 0.000006390 0.000002917 -0.000002047 0.000001528 0.000002218 0.000001654 -0.000000037 0.000001539 0.000001648 -0.000004600 -0.000002115 -0.000002553 -0.000003031 -0.000000061 0.000000547 -0.000008362 -0.000003565 -0.000001053 -0.000006447 0.000000616 -0.000000048 -0.000001422 0.000003729 0.000000877 -0.000000279 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-4.806,-3.228,1.5177;2.2459,.9576,-1.8549;.963,2.8143,-.2071;-.1366,2.8334,.6051;-.5313,3.8928,-1.2747;2.2632,.696,-.4412;3.5798,-.052,-.0163;1.1075,-.2667,-.0054;3.2083,-1.5085,-.3682;1.7567,-1.6777,.1085;2.1811,2.0927,.1847;-.1187,-.2487,-.9415;3.8353,.0666,1.5006;4.8207,.435,-.7691;-1.2955,-.9908,-.3496;.7294,3.4485,-1.3426;-1.696,-2.2358,-.8422;-2.0014,-.4483,.7323;-2.7678,-2.9297,-.279;-3.0746,-1.1223,1.3087;-1.0348,3.4996,-.0671;-3.444,-2.3613,.793;.7737,.0573,.9829;3.8972,-2.2238,.0876;3.2734,-1.6528,-1.4532;1.2176,-2.4181,-.4858;1.7292,-2.0251,1.1433;3.0279,2.697,-.1392;2.1621,2.0465,1.269;.1492,-.6971,-1.9018;-.4191,.7792,-1.1533;4.1684,1.0708,1.7765;2.9536,-.1739,2.0997;4.629,-.6289,1.7871;5.0302,1.4892,-.5608;5.6937,-.1437,-.452;4.7138,.3178,-1.8491;2.295,.1281,-2.3444;1.42,3.5758,-2.1585;-1.1683,-2.6776,-1.6807;-1.7091,.5165,1.1334;-3.0673,-3.8943,-.67;-3.6138,-.6922,2.1439;-2.0351,3.7175,.2688;-1.0124,4.4278,-1.9914; Gaussian 16 GINC-DEPAZ21 APULGAR Optimization metconazole_cis CONF19 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-4.806,-3.228,1.5177;2.2459,.9576,-1.8549;.963,2.8143,-.2071;-.1366,2.8334,.6051;-.5313,3.8928,-1.2747;2.2632,.696,-.4412;3.5798,-.052,-.0163;1.1075,-.2667,-.0054;3.2083,-1.5085,-.3682;1.7567,-1.6777,.1085;2.1811,2.0927,.1847;-.1187,-.2487,-.9415;3.8353,.0666,1.5006;4.8207,.435,-.7691;-1.2955,-.9908,-.3496;.7294,3.4485,-1.3426;-1.696,-2.2358,-.8422;-2.0014,-.4483,.7323;-2.7678,-2.9297,-.279;-3.0746,-1.1223,1.3087;-1.0348,3.4996,-.0671;-3.444,-2.3613,.793;.7737,.0573,.9829;3.8972,-2.2238,.0876;3.2734,-1.6528,-1.4532;1.2176,-2.4181,-.4858;1.7292,-2.0251,1.1433;3.0279,2.697,-.1392;2.1621,2.0465,1.269;.1492,-.6971,-1.9018;-.4191,.7792,-1.1533;4.1684,1.0708,1.7765;2.9536,-.1739,2.0997;4.629,-.6289,1.7871;5.0302,1.4892,-.5608;5.6937,-.1437,-.452;4.7138,.3178,-1.8491;2.295,.1281,-2.3444;1.42,3.5758,-2.1585;-1.1683,-2.6776,-1.6807;-1.7091,.5165,1.1335;-3.0673,-3.8943,-.67;-3.6138,-.6922,2.1439;-2.0351,3.7175,.2688;-1.0124,4.4278,-1.9914; Optimization metconazole_cis CONF19 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 5 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 16 21 45 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 41 22 42 22 43 44 1.7696 1.4378 0.9644 1.3672 1.469 1.3214 1.3048 1.3384 1.3662 1.0155 1.5728 1.5659 1.5327 1.5438 1.5428 1.5309 1.5574 1.5428 1.0923 1.5372 1.0928 1.0964 1.0918 1.0919 1.0896 1.0854 1.5119 1.0932 1.0917 1.0934 1.0927 1.0936 1.0948 1.0943 1.0916 1.3975 1.4011 1.0765 1.3955 1.0848 1.3922 1.085 1.3891 1.083 1.392 1.0831 1.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 21 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 5 5 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 21 45 45 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 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.9957 121.0152 111.2003 127.7029 104.7545 107.2442 125.8311 126.9235 111.2355 112.1225 103.5955 104.4915 111.5878 114.0204 100.6994 111.5716 113.2284 109.664 112.5289 108.9525 105.6502 114.2423 107.155 112.7217 109.2621 107.6133 105.0961 111.7601 109.5985 113.1998 110.3932 106.811 105.7334 111.6383 110.3101 111.8469 110.6538 106.7209 112.5264 107.02 105.833 110.0183 111.722 109.5249 112.0503 109.4756 110.3265 109.4736 108.9032 106.4506 111.6642 112.8628 109.2003 108.0321 107.2677 107.5841 111.5887 109.6274 111.8981 107.5423 108.0833 107.9354 121.4868 120.2897 118.2145 106.3969 126.4869 127.1159 121.3827 119.7266 118.8906 121.3753 119.6118 119.013 118.8131 120.6311 120.5558 118.8217 120.7159 120.4624 110.4034 125.5746 124.022 119.3628 119.2446 121.3925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 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 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 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 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 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 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 59.9624 -56.6381 179.968 -177.2372 -0.2784 97.3298 -141.7042 -24.9529 -79.0859 41.8802 158.6315 0.2493 -179.5455 176.9548 -2.84 0.1954 -179.7641 -0.1207 179.6724 179.5005 -0.7064 -0.0524 179.9079 -179.6683 0.292 -82.3064 161.4014 38.0526 38.8738 -77.4184 159.2327 162.5447 46.2525 -77.0963 99.0433 -25.4335 -144.532 -21.5474 -146.0242 94.8773 -143.636 91.8872 -27.2113 59.7974 -59.4358 178.6909 179.5627 60.3295 -61.5438 -62.3404 178.4264 56.5532 -42.2072 -165.3684 76.4232 75.4939 -47.6673 -165.8758 -163.0651 73.7737 -44.4348 -73.2339 48.7017 168.3063 176.0779 -61.9864 57.6182 52.5109 174.4466 -65.9488 62.7332 -178.2373 -58.5206 176.1086 -64.8619 54.8548 -62.0458 56.9837 176.7004 -4.4887 -126.3375 115.1817 120.9334 -0.9154 -119.3962 -119.4734 118.6778 0.197 -169.4912 68.8573 -47.9713 69.8907 -51.7607 -168.5893 -50.6519 -172.3034 70.868 29.551 151.2655 -89.893 151.7841 -86.5014 32.3401 -88.5437 33.1708 152.0123 -107.3101 71.583 14.3425 -166.7643 130.3559 -50.7509 178.8554 -1.2388 -0.06 179.8459 -178.9379 1.0076 -0.009 179.9365 0.0295 -179.9479 -179.8771 0.1455 0.1061 -179.907 -179.8397 0.1472 179.9584 0.0717 -0.0642 -179.9509 179.9749 -0.1382 -0.0121 179.8748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00281 0.00344 0.00406 0.00475 0.00487 0.00718 0.00793 0.00842 0.01167 0.01391 0.01688 0.01751 0.01769 0.01830 0.01979 0.02110 0.02256 0.02442 0.02587 0.02667 0.02690 0.02901 0.02918 0.03856 0.04006 0.04117 0.04214 0.04243 0.04344 0.04423 0.04459 0.04550 0.04649 0.04718 0.04835 0.04971 0.05085 0.05184 0.05594 0.05869 0.05982 0.06222 0.06392 0.06824 0.07232 0.07468 0.08065 0.08517 0.08875 0.09426 0.10037 0.10737 0.11217 0.11290 0.11489 0.11661 0.11822 0.11985 0.12300 0.12550 0.12821 0.12893 0.14609 0.14658 0.15038 0.15109 0.15134 0.15621 0.16139 0.17509 0.18058 0.18558 0.19163 0.19483 0.19757 0.20407 0.20866 0.21454 0.22657 0.23385 0.24341 0.24645 0.24897 0.25185 0.26260 0.26515 0.27107 0.27820 0.28440 0.29548 0.30557 0.31222 0.31971 0.32405 0.32975 0.32986 0.33070 0.33148 0.33243 0.33328 0.33497 0.33555 0.33712 0.33975 0.34173 0.34286 0.34513 0.34620 0.35433 0.35669 0.35710 0.35890 0.35935 0.36084 0.37879 0.38166 0.40947 0.41862 0.43289 0.45539 0.46157 0.46318 0.46640 0.50246 0.51382 0.52229 0.60608 0.63066 Angle between quadratic step and forces= 70.90 degrees. 1 2 0.00025381 0.00000002 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 3.34398 2.71705 1.82241 2.58365 2.77599 2.49704 2.46576 2.52917 2.58175 1.91906 2.97208 2.95922 2.89646 2.91730 2.91551 2.89299 2.94299 2.91541 2.06423 2.90491 2.06501 2.07192 2.06319 2.06335 2.05901 2.05120 2.85705 2.06576 2.06294 2.06623 2.06486 2.06652 2.06886 2.06799 2.06290 2.64095 2.64768 2.03424 2.63711 2.04988 2.63090 2.05036 2.62502 2.04667 2.63054 2.04679 2.03598 1.91979 2.11211 1.94081 2.22884 1.82831 1.87176 2.19617 2.21523 1.94143 1.95691 1.80808 1.82372 1.94757 1.99003 1.75754 1.94729 1.97621 1.91400 1.96400 1.90158 1.84394 1.99390 1.87021 1.96736 1.90698 1.87821 1.83427 1.95058 1.91286 1.97571 1.92673 1.86420 1.84540 1.94846 1.92527 1.95210 1.93127 1.86263 1.96396 1.86785 1.84714 1.92018 1.94992 1.91157 1.95565 1.91071 1.92556 1.91067 1.90072 1.85791 1.94891 1.96983 1.90590 1.88552 1.87217 1.87770 1.94759 1.91336 1.95299 1.87697 1.88641 1.88383 2.12034 2.09945 2.06323 1.85698 2.20761 2.21859 2.11853 2.08962 2.07503 2.11840 2.08762 2.07717 2.07368 2.10541 2.10410 2.07383 2.10689 2.10247 1.92690 2.19169 2.16459 2.08327 2.08121 2.11870 1.04654 -0.98852 3.14103 -3.09337 -0.00486 1.69873 -2.47320 -0.43551 -1.38031 0.73095 2.76864 0.00435 -3.13366 3.08844 -0.04957 0.00341 -3.13748 -0.00211 3.13588 3.13288 -0.01233 -0.00092 3.13998 -3.13580 0.00510 -1.43652 2.81699 0.66414 0.67848 -1.35121 2.77914 2.83694 0.80726 -1.34558 1.72863 -0.44390 -2.52256 -0.37607 -2.54860 1.65592 -2.50692 1.60373 -0.47493 1.04366 -1.03735 3.11874 3.13396 1.05295 -1.07414 -1.08804 3.11413 0.98704 -0.73665 -2.88622 1.33384 1.31762 -0.83195 -2.89508 -2.84602 1.28759 -0.77553 -1.27817 0.85001 2.93750 3.07314 -1.08187 1.00563 0.91649 3.04467 -1.15102 1.09490 -3.11083 -1.02138 3.07368 -1.13205 0.95740 -1.08290 0.99455 3.08400 -0.07834 -2.20501 2.01030 2.11069 -0.01598 -2.08386 -2.08520 2.07132 0.00344 -2.95818 1.20179 -0.83726 1.21982 -0.90339 -2.94244 -0.88404 -3.00726 1.23688 0.51576 2.64008 -1.56893 2.64913 -1.50973 0.56444 -1.54538 0.57894 2.65312 -1.87291 1.24936 0.25032 -2.91059 2.27514 -0.88577 3.12162 -0.02162 -0.00105 3.13890 -3.12305 0.01759 -0.00016 3.14048 0.00052 -3.14068 -3.13945 0.00254 0.00185 -3.13997 -3.13879 0.00257 3.14087 0.00125 -0.00112 -3.14074 3.14115 -0.00241 -0.00021 3.13941 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -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 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0.00004 0.00004 0.00005 0.00006 0.00006 0.00007 0.00011 0.00009 0.00008 0.00012 0.00010 0.00008 0.00012 0.00010 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00030 -0.00028 -0.00028 -0.00029 -0.00027 -0.00027 -0.00029 -0.00028 -0.00028 0.00002 0.00001 0.00003 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 3.34396 2.71706 1.82242 2.58363 2.77599 2.49704 2.46576 2.52916 2.58175 1.91906 2.97208 2.95924 2.89644 2.91730 2.91549 2.89300 2.94297 2.91539 2.06423 2.90490 2.06501 2.07192 2.06319 2.06335 2.05901 2.05120 2.85703 2.06576 2.06293 2.06623 2.06486 2.06652 2.06886 2.06799 2.06289 2.64096 2.64767 2.03424 2.63710 2.04988 2.63091 2.05036 2.62503 2.04667 2.63053 2.04679 2.03597 1.91977 2.11212 1.94084 2.22880 1.82829 1.87176 2.19617 2.21523 1.94144 1.95689 1.80809 1.82373 1.94755 1.99005 1.75753 1.94727 1.97622 1.91403 1.96398 1.90158 1.84394 1.99390 1.87022 1.96736 1.90699 1.87820 1.83428 1.95059 1.91283 1.97571 1.92672 1.86420 1.84540 1.94845 1.92526 1.95209 1.93128 1.86265 1.96394 1.86783 1.84716 1.92017 1.94992 1.91159 1.95565 1.91071 1.92554 1.91066 1.90075 1.85793 1.94889 1.96982 1.90591 1.88552 1.87219 1.87770 1.94759 1.91335 1.95298 1.87697 1.88642 1.88383 2.12032 2.09948 2.06323 1.85696 2.20764 2.21858 2.11853 2.08962 2.07503 2.11840 2.08763 2.07716 2.07368 2.10541 2.10409 2.07384 2.10689 2.10246 1.92692 2.19168 2.16459 2.08327 2.08122 2.11869 1.04652 -0.98855 3.14100 -3.09326 -0.00487 1.69854 -2.47343 -0.43570 -1.38035 0.73087 2.76859 0.00440 -3.13362 3.08836 -0.04966 0.00338 -3.13746 -0.00218 3.13582 3.13292 -0.01227 -0.00085 3.14000 -3.13586 0.00500 -1.43653 2.81695 0.66411 0.67845 -1.35125 2.77910 2.83693 0.80722 -1.34561 1.72867 -0.44384 -2.52250 -0.37604 -2.54856 1.65596 -2.50688 1.60379 -0.47487 1.04373 -1.03724 3.11883 3.13404 1.05307 -1.07405 -1.08797 3.11425 0.98714 -0.73665 -2.88624 1.33383 1.31760 -0.83198 -2.89510 -2.84602 1.28758 -0.77554 -1.27818 0.84998 2.93749 3.07313 -1.08189 1.00561 0.91648 3.04465 -1.15104 1.09488 -3.11084 -1.02140 3.07365 -1.13208 0.95737 -1.08290 0.99456 3.08400 -0.07837 -2.20503 2.01027 2.11064 -0.01601 -2.08390 -2.08525 2.07128 0.00339 -2.95848 1.20151 -0.83754 1.21954 -0.90366 -2.94271 -0.88434 -3.00754 1.23660 0.51578 2.64009 -1.56890 2.64917 -1.50970 0.56450 -1.54534 0.57897 2.65317 -1.87289 1.24937 0.25034 -2.91058 2.27518 -0.88575 3.12163 -0.02163 -0.00102 3.13891 -3.12307 0.01757 -0.00018 3.14046 0.00051 -3.14068 -3.13944 0.00255 0.00186 -3.13997 -3.13878 0.00257 3.14086 0.00124 -0.00113 -3.14075 3.14116 -0.00240 -0.00020 3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001112 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.743809e-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 5 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 16 21 45 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 41 22 42 22 43 44 1.7696 1.4378 0.9644 1.3672 1.469 1.3214 1.3048 1.3384 1.3662 1.0155 1.5728 1.5659 1.5327 1.5438 1.5428 1.5309 1.5574 1.5428 1.0923 1.5372 1.0928 1.0964 1.0918 1.0919 1.0896 1.0854 1.5119 1.0932 1.0917 1.0934 1.0927 1.0936 1.0948 1.0943 1.0916 1.3975 1.4011 1.0765 1.3955 1.0848 1.3922 1.085 1.3891 1.083 1.392 1.0831 1.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 21 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 5 5 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 21 45 45 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 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.9957 121.0152 111.2003 127.7029 104.7545 107.2442 125.8311 126.9235 111.2355 112.1225 103.5955 104.4915 111.5878 114.0204 100.6994 111.5716 113.2284 109.664 112.5289 108.9525 105.6502 114.2423 107.155 112.7217 109.2621 107.6133 105.0961 111.7601 109.5985 113.1998 110.3932 106.811 105.7334 111.6383 110.3101 111.8469 110.6538 106.7209 112.5264 107.02 105.833 110.0183 111.722 109.5249 112.0503 109.4756 110.3265 109.4736 108.9032 106.4506 111.6642 112.8628 109.2003 108.0321 107.2677 107.5841 111.5887 109.6274 111.8981 107.5423 108.0833 107.9354 121.4868 120.2897 118.2145 106.3969 126.4869 127.1159 121.3827 119.7266 118.8906 121.3753 119.6118 119.013 118.8131 120.6311 120.5558 118.8217 120.7159 120.4624 110.4034 125.5746 124.022 119.3628 119.2446 121.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 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 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 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 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 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 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 59.9624 -56.6381 179.968 -177.2372 -0.2784 97.3298 -141.7042 -24.9529 -79.0859 41.8802 158.6315 0.2493 -179.5455 176.9548 -2.84 0.1954 -179.7641 -0.1207 179.6724 179.5005 -0.7064 -0.0524 179.9079 -179.6683 0.292 -82.3064 161.4014 38.0526 38.8738 -77.4184 159.2327 162.5447 46.2525 -77.0963 99.0433 -25.4335 -144.532 -21.5474 -146.0242 94.8773 -143.636 91.8872 -27.2113 59.7974 -59.4358 178.6909 179.5627 60.3295 -61.5438 -62.3404 178.4264 56.5532 -42.2072 -165.3684 76.4232 75.4939 -47.6673 -165.8758 -163.0651 73.7737 -44.4348 -73.2339 48.7017 168.3063 176.0779 -61.9864 57.6182 52.5109 174.4466 -65.9488 62.7332 -178.2373 -58.5206 176.1086 -64.8619 54.8548 -62.0458 56.9837 176.7004 -4.4887 -126.3375 115.1817 120.9334 -0.9154 -119.3962 -119.4734 118.6778 0.197 -169.4912 68.8573 -47.9713 69.8907 -51.7607 -168.5893 -50.6519 -172.3034 70.868 29.551 151.2655 -89.893 151.7841 -86.5014 32.3401 -88.5437 33.1708 152.0123 -107.3101 71.583 14.3425 -166.7643 130.3559 -50.7509 178.8554 -1.2388 -0.06 179.8459 -178.9379 1.0076 -0.009 179.9365 0.0295 -179.9479 -179.8771 0.1455 0.1061 -179.907 -179.8397 0.1472 179.9584 0.0717 -0.0642 -179.9509 179.9749 -0.1382 -0.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2002.3482501645 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 -0.0572674246 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.866987 0.000000 8.530316 2.794333 0.000000 7.705637 3.904691 1.367209 0.000000 8.762289 4.082252 2.129728 2.193635 0.000000 8.319169 1.437803 2.496484 3.379656 4.327040 0.000000 9.097365 2.485750 3.885854 4.745876 5.834908 1.572758 0.000000 6.786699 2.493044 3.090990 3.395768 4.647407 1.565949 2.481604 0.000000 8.410827 3.036102 4.873783 5.566635 6.631741 2.399653 1.543770 2.467128 0.000000 6.888979 3.322543 4.572527 4.917451 6.178926 2.488645 2.445883 1.557363 1.537212 0.000000 8.882929 2.335091 1.468989 2.469195 3.567498 1.532743 2.568411 2.599146 3.785446 3.795030 0.000000 6.074070 2.807329 3.330412 3.448451 4.175388 2.610793 3.817549 1.542766 3.603384 2.581003 3.469837 0.000000 9.248044 3.818265 4.326222 4.922672 6.434979 2.576456 1.542821 3.133655 2.523186 3.049765 2.927986 4.658009 0.000000 10.550856 2.842790 4.567092 5.675831 6.391798 2.591611 1.530903 3.855267 2.556938 3.823890 3.259619 4.989483 2.501636 0.000000 4.562411 4.313215 4.427197 4.108415 5.028914 3.939268 4.976030 2.533228 4.533440 3.161865 4.677623 1.511883 5.555704 6.294169 0.000000 9.132240 2.960884 1.321375 2.218542 1.338377 3.277381 4.705045 3.966569 5.627251 5.425796 2.505627 3.814415 5.400690 5.113554 4.979330 0.000000 4.028161 5.173186 5.742580 5.497573 6.253319 4.942789 5.769297 3.526629 4.980465 3.624363 5.901036 2.538903 6.433056 7.043114 1.397530 6.200337 0.000000 4.026135 5.168121 4.507167 3.776628 5.003443 4.568690 5.645105 3.200409 5.429155 4.002972 4.924380 2.526986 5.909491 7.040954 1.401091 5.191050 2.401581 0.000000 2.733409 6.536921 6.849600 6.396677 7.248448 6.203395 6.974340 4.709991 6.143330 4.710411 7.066139 3.826707 7.466209 8.315402 2.435509 7.351350 1.395500 2.786975 0.000000 2.734203 6.530073 5.839201 4.977320 6.188189 5.904215 6.868901 4.466427 6.514243 5.008997 6.262680 3.816217 7.013978 8.311282 2.435665 6.510861 2.786981 1.392215 2.425240 0.000000 7.873688 4.518980 2.116719 1.304823 1.366203 4.344757 5.823345 4.333440 6.570815 5.884585 3.519184 3.956520 6.161252 6.646135 4.506877 2.177581 5.825239 4.142371 6.662131 5.235964 0.000000 1.769560 7.099440 6.870892 6.161101 7.202367 6.591093 7.437871 5.073608 6.806515 5.289901 7.200697 4.304542 7.706049 8.863692 2.792852 7.465392 2.396985 2.396777 1.389099 1.392021 6.394904 0.000000 6.497103 3.321291 3.008867 2.945878 4.638025 2.157427 2.980690 1.092343 3.194397 2.177382 2.600162 2.143179 3.105034 4.426070 2.674982 4.112210 3.832556 2.831891 4.801671 4.038146 4.027790 4.865666 0.000000 8.876945 4.076936 5.837718 6.489573 7.673357 3.387470 2.197301 3.409000 1.092758 2.209211 4.646162 4.592136 2.691854 2.942114 5.354973 6.652480 5.669972 6.193702 6.712291 7.163143 7.556879 7.376352 3.970028 0.000000 8.751207 2.833915 5.181224 5.999160 6.727596 2.749780 2.172751 2.950904 1.096414 2.177097 4.231356 3.706657 3.463596 2.687216 4.746620 5.701482 5.040568 5.835233 6.285244 6.943036 6.857743 7.118329 3.886745 1.757632 0.000000 6.399481 3.785144 5.246009 5.531911 6.596105 3.285269 3.376245 2.207116 2.191832 1.091792 4.661063 2.588318 4.119691 4.604696 2.893281 5.948899 2.940885 3.965554 4.023332 4.829287 6.345712 4.834145 2.912307 2.747233 2.397464 0.000000 6.655511 4.260594 5.082384 5.232177 6.780730 3.193772 2.943228 2.190441 2.176985 1.091878 4.252010 3.304000 2.989723 4.389409 3.528033 6.094221 3.964614 4.070944 4.802445 4.890655 6.295030 5.195923 2.296721 2.419587 3.043792 1.752190 0.000000 9.960980 2.565209 2.069327 3.253715 3.922597 2.163300 2.806551 3.534000 4.215570 4.562407 1.089581 4.384287 3.203119 2.954175 5.686449 2.701084 6.865963 5.995490 8.078877 7.343237 4.141843 8.266863 3.648104 5.002118 4.550487 5.437053 5.062583 0.000000 8.742829 3.309318 2.050904 2.518666 4.139234 2.181511 2.840075 2.843854 4.051354 3.921921 1.085449 3.918750 2.602598 3.717391 4.878543 3.292183 6.138436 4.883311 7.173719 6.120879 3.757205 7.147303 2.442681 4.758391 4.725481 4.889244 4.096541 1.776494 0.000000 6.530900 2.671402 3.982955 4.339410 4.682250 2.922825 3.967387 2.167873 3.516824 2.754440 4.032980 1.093153 5.074088 4.938365 2.140728 4.223162 2.625839 3.409566 4.015797 4.569565 4.730782 4.789882 3.046369 4.509584 3.297725 2.471498 3.678649 4.786751 4.651139 0.000000 6.514361 2.761582 2.635721 2.718727 3.118026 2.776416 4.239655 2.177594 4.359751 3.516033 3.205675 1.091661 5.064605 5.265089 2.132350 2.912050 3.288992 2.750556 4.476192 4.090050 2.993270 4.775045 2.550896 5.402617 4.431536 3.653325 4.213464 4.072806 3.759783 1.750027 0.000000 9.954220 4.110451 4.153224 4.797062 6.273805 2.947630 2.195754 3.785919 3.489190 4.019076 2.743653 5.244797 1.093401 2.703645 6.214858 5.216233 7.223708 6.439280 8.266729 7.582122 6.030874 8.408041 3.630556 3.712147 4.318517 5.098812 3.991902 2.759618 2.288019 5.727924 5.451015 0.000000 8.359355 4.173655 4.267664 4.563615 6.329984 2.772945 2.210020 2.801466 2.817183 2.767499 3.066131 4.323586 1.092675 3.476516 4.972050 5.469705 5.875804 5.147575 6.781358 6.153396 5.839258 6.886378 2.460220 3.023384 3.861585 3.838656 2.416838 3.641413 2.499347 4.914276 4.781735 1.768933 0.000000 9.790217 4.632511 5.410402 6.007977 7.513276 3.509682 2.164690 3.968053 2.727200 3.488289 3.995918 5.489149 1.093557 2.775352 6.308441 6.451921 7.035699 6.716262 8.017160 7.734205 7.249964 8.316474 3.997651 2.442807 3.658585 4.472754 3.282244 4.163651 3.675932 5.803562 6.009322 1.761035 1.764024 0.000000 11.105130 3.116020 4.292219 5.464624 6.100564 2.880976 2.185313 4.333497 3.513251 4.603661 3.006263 5.447655 2.775097 1.094794 6.797775 4.790304 7.693931 7.407397 8.967411 8.717940 6.408580 9.405962 4.748828 3.935798 3.708766 5.459783 5.113839 2.376070 3.447483 5.513841 5.527207 2.526050 3.762444 3.187460 0.000000 11.119195 3.881742 5.584702 6.631178 7.464577 3.531790 2.160259 4.609486 2.836739 4.262343 4.212513 5.833917 2.703807 1.094335 7.041067 6.192006 7.690001 7.791635 8.909977 8.996669 7.661218 9.485021 5.128886 2.800943 3.022849 5.020947 4.669274 3.908144 4.497924 5.757547 6.221681 2.961042 3.744291 2.526337 1.765888 0.000000 10.702101 2.549486 4.795550 5.989827 6.373502 2.851477 2.186756 4.092181 2.791946 4.069271 3.701572 4.949548 3.472099 1.091637 6.330290 5.092498 6.972785 7.234935 8.305720 8.526691 6.807809 8.983792 4.859269 3.298066 2.472790 4.644070 4.832351 3.380325 4.384382 4.676354 5.200351 3.742962 4.351164 3.758356 1.769795 1.767765 0.000000 8.752382 0.964377 3.682063 4.683029 4.827519 1.986350 2.665134 2.652658 2.723541 3.093154 3.204500 2.817155 4.142435 2.992426 4.257119 3.805205 4.875735 5.315751 6.264815 6.613721 5.257446 6.998386 3.659247 3.743412 2.218783 3.331448 4.137682 3.463894 4.093230 2.341253 3.034641 4.623823 4.502691 4.805152 3.537635 3.899444 2.476220 0.000000 9.928189 2.762111 2.143940 3.257559 2.165363 3.457356 4.734431 4.415651 5.679174 5.731683 2.875659 4.298338 5.615791 4.833180 5.612461 1.076472 6.724311 6.021228 7.961819 7.368446 3.225769 8.223074 4.760877 6.694545 5.591992 6.226202 6.509028 2.726728 3.825846 4.465210 3.494786 5.414173 5.877392 6.598875 4.465455 5.917018 4.643249 3.561824 0.000000 4.875047 4.990130 6.072431 6.054754 6.613684 4.969115 5.675190 3.714552 4.716268 3.571573 6.119921 2.747218 6.533465 6.810782 2.152487 6.422157 1.084750 3.389145 2.141687 3.871681 6.385877 3.376179 4.283136 5.384428 4.563979 2.680887 4.098258 6.990672 6.489162 2.388916 3.576125 7.381211 6.127780 7.059121 7.552308 7.417307 6.602954 4.506307 6.784663 0.000000 4.874431 4.976643 3.770564 2.849515 4.311150 4.276774 5.442232 3.137526 5.525976 4.228128 4.303260 2.724024 5.574715 6.801802 2.154670 4.546811 3.388052 1.085005 3.871949 2.140272 3.285559 3.377531 2.529432 6.327270 6.018430 4.449668 4.275738 5.367807 4.164782 3.760163 2.638601 5.938505 4.811602 6.473922 7.016783 7.599409 7.084430 5.317828 5.476043 4.291191 0.000000 2.872796 7.292084 7.839776 7.448211 8.211935 7.038208 7.705421 5.570415 6.720494 5.365565 8.007455 4.696532 8.248897 8.998460 3.416397 8.293556 2.158832 3.870023 1.083050 3.405787 7.691814 2.152269 5.753209 7.201986 6.770608 4.535698 5.457777 8.993160 8.148539 4.699468 5.393289 9.109963 7.600221 8.713935 9.724345 9.532495 8.926173 6.909236 8.840391 2.471473 4.954988 0.000000 2.871264 7.283374 6.226496 5.185345 6.496977 6.568702 7.538136 5.204916 7.315532 5.827147 6.721153 4.683081 7.515149 8.994199 3.417735 6.939982 3.870087 2.156811 3.404756 1.083113 5.395416 2.153972 4.599931 7.936570 7.829035 5.765044 5.596865 7.798102 6.451827 5.525141 4.820983 7.987787 6.587972 8.250774 9.316222 9.678218 9.290437 7.465320 7.878071 4.954772 2.471748 4.297641 0.000000 7.581497 5.518491 3.167113 2.121090 2.162039 5.301739 6.768856 5.081857 7.430314 6.596359 4.519159 4.568196 7.021934 7.671563 4.806043 3.211060 6.065631 4.191663 6.709874 5.058239 1.077392 6.261996 4.668704 8.397870 7.744962 6.985345 6.921874 5.180859 4.626933 5.382477 3.642444 6.910962 6.586516 8.099825 7.454630 8.669586 7.847980 6.201762 4.224768 6.741611 3.331731 7.738623 5.045188 0.000000 9.236676 4.762093 3.112734 3.170335 1.015525 5.201805 6.712526 5.520534 7.462451 7.025294 4.515118 4.875539 7.396886 7.173635 5.668936 2.100914 6.796426 5.672044 7.755359 6.778343 2.136533 7.730287 5.580135 8.524686 7.458599 7.355657 7.679992 4.769705 5.135926 5.255622 3.790342 7.232378 7.324009 8.465985 6.869871 8.260727 7.049970 5.436068 2.582697 7.113851 5.054475 8.673228 7.076786 2.580370 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-6.0657,-.3079,.4952;2.5879,-.1434,-1.4313;2.1577,1.9557,.3622;1.0983,2.4745,1.0535;1.6167,3.7454,-.6577;2.231,-.4993,-.0848;2.8971,-1.8591,.3407;.6932,-.7507,.0709;1.9081,-2.8692,-.2797;.5126,-2.2966,.0166;2.7592,.6728,.7497;-.1776,-.0121,-.9666;2.916,-2.0261,1.8743;4.3211,-2.0276,-.1955;-1.6485,-.0791,-.6237;2.4719,2.716,-.6718;-2.5316,-.8823,-1.3504;-2.1564,.6541,.4569;-3.8845,-.9607,-1.0173;-3.5027,.5921,.8061;.7873,3.5682,.4134;-4.3526,-.2202,.0607;.4062,-.3889,1.0608;2.0538,-3.876,.1192;2.0744,-2.9296,-1.3617;-.2164,-2.5903,-.7413;.1388,-2.6683,.9727;3.8359,.7716,.6145;2.536,.5477,1.8046;-.0138,-.4474,-1.9559;.122,1.0353,-1.0362;3.6575,-1.3728,2.3423;1.9466,-1.8224,2.3355;3.1893,-3.0559,2.1206;4.9945,-1.2614,.202;4.7151,-3.0025,.1078;4.3546,-1.9758,-1.2854;2.2944,-.8293,-2.0425;3.2593,2.5354,-1.3834;-2.1652,-1.4585,-2.1933;-1.4906,1.2842,1.0373;-4.558,-1.5878,-1.5885;-3.8842,1.1647,1.6426;-.0069,4.2458,.6794;1.6003,4.5138,-1.3214; 0.3934534 0.1502860 0.1209521 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= 1.16D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.40D-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= 645 645 645 645 645 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52100266093 -1361.52100266 1 1.356335560668e+03 -7.171749671330e+03 2.451607342198e+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= 2.30D+02 7.23D+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= 2.98D+01 1.18D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.04D-01 4.00D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 7.97D-04 2.91D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.46D-06 1.99D-04. 115 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.96D-09 8.99D-06. 33 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 6.92D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 6.92D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 826 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.582 -6.512 287.267 -19.849 14.704 268.121 367.575 -1.577 312.023 -26.660 18.005 315.131 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123464.900S 2024-10-28T23:50:27.000 -101.56159 -19.14177 -14.46280 -14.43973 -14.39908 -10.31496 -10.29371 -10.25085 -10.24392 -10.24080 -10.19476 -10.19282 -10.19239 -10.19225 -10.18747 -10.18724 -10.18444 -10.17997 -10.16706 -10.16631 -10.16240 -10.15935 -9.47614 -7.24055 -7.23108 -7.23076 -1.15773 -1.04820 -1.00003 -0.91564 -0.90051 -0.86102 -0.84880 -0.79698 -0.79578 -0.76632 -0.75437 -0.72152 -0.70938 -0.69376 -0.68964 -0.66143 -0.64493 -0.63169 -0.62821 -0.59834 -0.58438 -0.56649 -0.54281 -0.53681 -0.51980 -0.51761 -0.51104 -0.50117 -0.48572 -0.48305 -0.47075 -0.46212 -0.45351 -0.43987 -0.43616 -0.42767 -0.42461 -0.41987 -0.41446 -0.40231 -0.39407 -0.38886 -0.38387 -0.38029 -0.37621 -0.37130 -0.36216 -0.35463 -0.34752 -0.34097 -0.33710 -0.33299 -0.32666 -0.32523 -0.32403 -0.31479 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2.26867 2.27450 2.28006 2.29553 2.31493 2.31581 2.34389 2.34667 2.35791 2.38216 2.39446 2.40736 2.41590 2.42327 2.42937 2.44131 2.45125 2.46381 2.47491 2.47831 2.49422 2.50334 2.51368 2.52690 2.53211 2.53315 2.54799 2.55695 2.55823 2.57367 2.58149 2.59389 2.59562 2.60366 2.61667 2.62712 2.63254 2.64031 2.64998 2.65824 2.67058 2.67511 2.68465 2.69034 2.69385 2.70500 2.71036 2.72855 2.74963 2.75602 2.76124 2.76525 2.76852 2.78294 2.78884 2.80208 2.81373 2.81832 2.82321 2.83220 2.84246 2.84879 2.86897 2.87341 2.88574 2.89153 2.89910 2.90421 2.91467 2.92796 2.93116 2.93906 2.94211 2.95016 2.98658 3.00566 3.01819 3.03262 3.04589 3.05511 3.06924 3.09116 3.11093 3.11532 3.12177 3.14729 3.15769 3.17279 3.19102 3.20834 3.23030 3.25361 3.26292 3.27316 3.30240 3.34172 3.36659 3.39140 3.40728 3.42573 3.46155 3.46180 3.50011 3.50849 3.56039 3.60246 3.65662 3.66520 3.67736 3.68450 3.70085 3.78619 3.79881 3.80702 3.81331 3.82071 3.82997 3.84125 3.85057 3.87165 3.87969 3.90336 3.93125 3.97708 3.99311 4.05555 4.11589 4.12640 4.15046 4.15921 4.17030 4.25251 4.30344 4.34333 4.35446 4.38498 4.42562 4.55305 4.74545 4.83585 4.88993 5.00032 5.22578 5.44414 5.48092 5.68752 9.77126 23.56478 23.76598 23.80866 23.84108 23.88722 23.90903 23.91320 23.92251 23.93431 23.95769 23.96767 23.98416 23.99754 24.00449 24.06691 24.09151 24.16987 25.82598 26.11905 26.56841 35.45442 35.49950 35.62355 49.99727 215.76288 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 0.344605 -0.257956 0.177632 -0.123147 -0.197674 0.390237 0.355432 0.157839 -0.542151 -0.562947 -0.567888 -0.526688 -0.708006 -0.431639 0.549080 0.151152 -0.174361 -1.143162 -0.694683 -0.450031 0.009371 0.788618 0.180415 0.173248 0.162849 0.167878 0.180828 0.246964 0.228691 0.153117 0.150910 0.158150 0.174543 0.165885 0.155492 0.161245 0.161791 0.279355 0.237248 0.151876 0.173826 0.177843 0.174766 0.221676 0.417773 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 0.344605 0.021399 0.177632 -0.123147 0.220099 0.390237 0.355432 0.338254 -0.206054 -0.214240 -0.092232 -0.222661 -0.209429 0.046888 0.549080 0.388399 -0.022485 -0.969337 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6 0.605 1.946 3.388 7 0.607 1.938 3.204 8 0.614 1.917 2.861 9 0.621 1.892 2.559 10 0.629 1.869 2.343 11 0.644 1.820 2.011 12 0.653 1.792 1.863 13 0.664 1.760 1.720 14 0.672 1.735 1.619 15 0.683 1.703 1.507 16 0.689 1.683 1.444 17 0.702 1.647 1.340 18 0.712 1.619 1.268 19 0.720 1.596 1.212 20 0.738 1.544 1.100 21 0.749 1.516 1.045 22 0.757 1.494 1.005 23 0.775 1.445 0.921 24 0.784 1.424 0.887 25 0.787 1.415 0.874 26 0.790 1.409 0.864 27 0.814 1.348 0.778 28 0.845 1.275 0.687 29 0.889 1.176 0.579 30 0.907 1.137 0.542 31 0.937 1.073 0.484 32 0.980 0.990 0.416 0.282941e+23 22.451696 51.696941 0.122448e+08 7.087950 16.320609 0.100000e+01 0.000000 0.000000 0.225159e+09 8.352490 19.232319 0.102626e+08 7.011256 16.144012 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4729 11.3815 -3.2281 17.1911 -131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536 -19.4832 35.8576 -16.3744 17.5824 -1.3978 -5.6536 204.0019 251.3516 -24.4068 90.2644 50.3272 -14.1049 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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 -1361.5210027 6.409E-9 4.072E-6 0.3830753 0.4032131 -1361.1177896 -1361.1168454 -1361.1867388 -14.5407982,25.0102015,-10.4694033,-12.4331342,3.6498523,-9.1004284 C01 [X(C17H23Cl1N3O1)] 1.6909479 6.0632063 -2.474453 -0.7487013 -0.3951576 0.3319104 -0.4059523 -0.3846633 0.1854297 0.3494254 0.193264 -0.2936039 -0.839692 -0.0432362 -0.0120018 0.0167856 -0.5919108 0.0422095 0.0548324 0.1295689 -1.2459892 -0.2808141 0.2032252 -0.21245 0.1006431 -0.2704684 0.0382583 -0.071961 0.0032588 -0.1159049 -0.2177007 -0.0966672 0.0519246 0.0946804 -0.3766595 0.0388976 -0.2280978 0.1936302 -0.3996123 -0.6037911 0.3514332 -0.1745328 0.2090878 -0.4583287 0.1951506 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Gaussian 16 28-Oct-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-4.806,-3.228,1.5177;2.2459,.9576,-1.8549;.963,2.8143,-.2071;-.1366,2.8334,.6051;-.5313,3.8928,-1.2747;2.2632,.696,-.4412;3.5798,-.052,-.0163;1.1075,-.2667,-.0054;3.2083,-1.5085,-.3682;1.7567,-1.6777,.1085;2.1811,2.0927,.1847;-.1187,-.2487,-.9415;3.8353,.0666,1.5006;4.8207,.435,-.7691;-1.2955,-.9908,-.3496;.7294,3.4485,-1.3426;-1.696,-2.2358,-.8422;-2.0014,-.4483,.7323;-2.7678,-2.9297,-.279;-3.0746,-1.1223,1.3087;-1.0348,3.4996,-.0671;-3.444,-2.3613,.793;.7737,.0573,.9829;3.8972,-2.2238,.0876;3.2734,-1.6528,-1.4532;1.2176,-2.4181,-.4858;1.7292,-2.0251,1.1433;3.0279,2.697,-.1392;2.1621,2.0465,1.269;.1492,-.6971,-1.9018;-.4191,.7792,-1.1533;4.1684,1.0708,1.7765;2.9536,-.1739,2.0997;4.629,-.6289,1.7871;5.0302,1.4892,-.5608;5.6937,-.1437,-.452;4.7138,.3178,-1.8491;2.295,.1281,-2.3444;1.42,3.5758,-2.1585;-1.1683,-2.6776,-1.6807;-1.7091,.5165,1.1335;-3.0673,-3.8943,-.67;-3.6138,-.6922,2.1439;-2.0351,3.7175,.2688;-1.0124,4.4278,-1.9914; 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_cis CONF19 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 2002.3482501645 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 -0.0572674246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.866987 0.000000 8.530316 2.794333 0.000000 7.705637 3.904691 1.367209 0.000000 8.762289 4.082252 2.129728 2.193635 0.000000 8.319169 1.437803 2.496484 3.379656 4.327040 0.000000 9.097365 2.485750 3.885854 4.745876 5.834908 1.572758 0.000000 6.786699 2.493044 3.090990 3.395768 4.647407 1.565949 2.481604 0.000000 8.410827 3.036102 4.873783 5.566635 6.631741 2.399653 1.543770 2.467128 0.000000 6.888979 3.322543 4.572527 4.917451 6.178926 2.488645 2.445883 1.557363 1.537212 0.000000 8.882929 2.335091 1.468989 2.469195 3.567498 1.532743 2.568411 2.599146 3.785446 3.795030 0.000000 6.074070 2.807329 3.330412 3.448451 4.175388 2.610793 3.817549 1.542766 3.603384 2.581003 3.469837 0.000000 9.248044 3.818265 4.326222 4.922672 6.434979 2.576456 1.542821 3.133655 2.523186 3.049765 2.927986 4.658009 0.000000 10.550856 2.842790 4.567092 5.675831 6.391798 2.591611 1.530903 3.855267 2.556938 3.823890 3.259619 4.989483 2.501636 0.000000 4.562411 4.313215 4.427197 4.108415 5.028914 3.939268 4.976030 2.533228 4.533440 3.161865 4.677623 1.511883 5.555704 6.294169 0.000000 9.132240 2.960884 1.321375 2.218542 1.338377 3.277381 4.705045 3.966569 5.627251 5.425796 2.505627 3.814415 5.400690 5.113554 4.979330 0.000000 4.028161 5.173186 5.742580 5.497573 6.253319 4.942789 5.769297 3.526629 4.980465 3.624363 5.901036 2.538903 6.433056 7.043114 1.397530 6.200337 0.000000 4.026135 5.168121 4.507167 3.776628 5.003443 4.568690 5.645105 3.200409 5.429155 4.002972 4.924380 2.526986 5.909491 7.040954 1.401091 5.191050 2.401581 0.000000 2.733409 6.536921 6.849600 6.396677 7.248448 6.203395 6.974340 4.709991 6.143330 4.710411 7.066139 3.826707 7.466209 8.315402 2.435509 7.351350 1.395500 2.786975 0.000000 2.734203 6.530073 5.839201 4.977320 6.188189 5.904215 6.868901 4.466427 6.514243 5.008997 6.262680 3.816217 7.013978 8.311282 2.435665 6.510861 2.786981 1.392215 2.425240 0.000000 7.873688 4.518980 2.116719 1.304823 1.366203 4.344757 5.823345 4.333440 6.570815 5.884585 3.519184 3.956520 6.161252 6.646135 4.506877 2.177581 5.825239 4.142371 6.662131 5.235964 0.000000 1.769560 7.099440 6.870892 6.161101 7.202367 6.591093 7.437871 5.073608 6.806515 5.289901 7.200697 4.304542 7.706049 8.863692 2.792852 7.465392 2.396985 2.396777 1.389099 1.392021 6.394904 0.000000 6.497103 3.321291 3.008867 2.945878 4.638025 2.157427 2.980690 1.092343 3.194397 2.177382 2.600162 2.143179 3.105034 4.426070 2.674982 4.112210 3.832556 2.831891 4.801671 4.038146 4.027790 4.865666 0.000000 8.876945 4.076936 5.837718 6.489573 7.673357 3.387470 2.197301 3.409000 1.092758 2.209211 4.646162 4.592136 2.691854 2.942114 5.354973 6.652480 5.669972 6.193702 6.712291 7.163143 7.556879 7.376352 3.970028 0.000000 8.751207 2.833915 5.181224 5.999160 6.727596 2.749780 2.172751 2.950904 1.096414 2.177097 4.231356 3.706657 3.463596 2.687216 4.746620 5.701482 5.040568 5.835233 6.285244 6.943036 6.857743 7.118329 3.886745 1.757632 0.000000 6.399481 3.785144 5.246009 5.531911 6.596105 3.285269 3.376245 2.207116 2.191832 1.091792 4.661063 2.588318 4.119691 4.604696 2.893281 5.948899 2.940885 3.965554 4.023332 4.829287 6.345712 4.834145 2.912307 2.747233 2.397464 0.000000 6.655511 4.260594 5.082384 5.232177 6.780730 3.193772 2.943228 2.190441 2.176985 1.091878 4.252010 3.304000 2.989723 4.389409 3.528033 6.094221 3.964614 4.070944 4.802445 4.890655 6.295030 5.195923 2.296721 2.419587 3.043792 1.752190 0.000000 9.960980 2.565209 2.069327 3.253715 3.922597 2.163300 2.806551 3.534000 4.215570 4.562407 1.089581 4.384287 3.203119 2.954175 5.686449 2.701084 6.865963 5.995490 8.078877 7.343237 4.141843 8.266863 3.648104 5.002118 4.550487 5.437053 5.062583 0.000000 8.742829 3.309318 2.050904 2.518666 4.139234 2.181511 2.840075 2.843854 4.051354 3.921921 1.085449 3.918750 2.602598 3.717391 4.878543 3.292183 6.138436 4.883311 7.173719 6.120879 3.757205 7.147303 2.442681 4.758391 4.725481 4.889244 4.096541 1.776494 0.000000 6.530900 2.671402 3.982955 4.339410 4.682250 2.922825 3.967387 2.167873 3.516824 2.754440 4.032980 1.093153 5.074088 4.938365 2.140728 4.223162 2.625839 3.409566 4.015797 4.569565 4.730782 4.789882 3.046369 4.509584 3.297725 2.471498 3.678649 4.786751 4.651139 0.000000 6.514361 2.761582 2.635721 2.718727 3.118026 2.776416 4.239655 2.177594 4.359751 3.516033 3.205675 1.091661 5.064605 5.265089 2.132350 2.912050 3.288992 2.750556 4.476192 4.090050 2.993270 4.775045 2.550896 5.402617 4.431536 3.653325 4.213464 4.072806 3.759783 1.750027 0.000000 9.954220 4.110451 4.153224 4.797062 6.273805 2.947630 2.195754 3.785919 3.489190 4.019076 2.743653 5.244797 1.093401 2.703645 6.214858 5.216233 7.223708 6.439280 8.266729 7.582122 6.030874 8.408041 3.630556 3.712147 4.318517 5.098812 3.991902 2.759618 2.288019 5.727924 5.451015 0.000000 8.359355 4.173655 4.267664 4.563615 6.329984 2.772945 2.210020 2.801466 2.817183 2.767499 3.066131 4.323586 1.092675 3.476516 4.972050 5.469705 5.875804 5.147575 6.781358 6.153396 5.839258 6.886378 2.460220 3.023384 3.861585 3.838656 2.416838 3.641413 2.499347 4.914276 4.781735 1.768933 0.000000 9.790217 4.632511 5.410402 6.007977 7.513276 3.509682 2.164690 3.968053 2.727200 3.488289 3.995918 5.489149 1.093557 2.775352 6.308441 6.451921 7.035699 6.716262 8.017160 7.734205 7.249964 8.316474 3.997651 2.442807 3.658585 4.472754 3.282244 4.163651 3.675932 5.803562 6.009322 1.761035 1.764024 0.000000 11.105130 3.116020 4.292219 5.464624 6.100564 2.880976 2.185313 4.333497 3.513251 4.603661 3.006263 5.447655 2.775097 1.094794 6.797775 4.790304 7.693931 7.407397 8.967411 8.717940 6.408580 9.405962 4.748828 3.935798 3.708766 5.459783 5.113839 2.376070 3.447483 5.513841 5.527207 2.526050 3.762444 3.187460 0.000000 11.119195 3.881742 5.584702 6.631178 7.464577 3.531790 2.160259 4.609486 2.836739 4.262343 4.212513 5.833917 2.703807 1.094335 7.041067 6.192006 7.690001 7.791635 8.909977 8.996669 7.661218 9.485021 5.128886 2.800943 3.022849 5.020947 4.669274 3.908144 4.497924 5.757547 6.221681 2.961042 3.744291 2.526337 1.765888 0.000000 10.702101 2.549486 4.795550 5.989827 6.373502 2.851477 2.186756 4.092181 2.791946 4.069271 3.701572 4.949548 3.472099 1.091637 6.330290 5.092498 6.972785 7.234935 8.305720 8.526691 6.807809 8.983792 4.859269 3.298066 2.472790 4.644070 4.832351 3.380325 4.384382 4.676354 5.200351 3.742962 4.351164 3.758356 1.769795 1.767765 0.000000 8.752382 0.964377 3.682063 4.683029 4.827519 1.986350 2.665134 2.652658 2.723541 3.093154 3.204500 2.817155 4.142435 2.992426 4.257119 3.805205 4.875735 5.315751 6.264815 6.613721 5.257446 6.998386 3.659247 3.743412 2.218783 3.331448 4.137682 3.463894 4.093230 2.341253 3.034641 4.623823 4.502691 4.805152 3.537635 3.899444 2.476220 0.000000 9.928189 2.762111 2.143940 3.257559 2.165363 3.457356 4.734431 4.415651 5.679174 5.731683 2.875659 4.298338 5.615791 4.833180 5.612461 1.076472 6.724311 6.021228 7.961819 7.368446 3.225769 8.223074 4.760877 6.694545 5.591992 6.226202 6.509028 2.726728 3.825846 4.465210 3.494786 5.414173 5.877392 6.598875 4.465455 5.917018 4.643249 3.561824 0.000000 4.875047 4.990130 6.072431 6.054754 6.613684 4.969115 5.675190 3.714552 4.716268 3.571573 6.119921 2.747218 6.533465 6.810782 2.152487 6.422157 1.084750 3.389145 2.141687 3.871681 6.385877 3.376179 4.283136 5.384428 4.563979 2.680887 4.098258 6.990672 6.489162 2.388916 3.576125 7.381211 6.127780 7.059121 7.552308 7.417307 6.602954 4.506307 6.784663 0.000000 4.874431 4.976643 3.770564 2.849515 4.311150 4.276774 5.442232 3.137526 5.525976 4.228128 4.303260 2.724024 5.574715 6.801802 2.154670 4.546811 3.388052 1.085005 3.871949 2.140272 3.285559 3.377531 2.529432 6.327270 6.018430 4.449668 4.275738 5.367807 4.164782 3.760163 2.638601 5.938505 4.811602 6.473922 7.016783 7.599409 7.084430 5.317828 5.476043 4.291191 0.000000 2.872796 7.292084 7.839776 7.448211 8.211935 7.038208 7.705421 5.570415 6.720494 5.365565 8.007455 4.696532 8.248897 8.998460 3.416397 8.293556 2.158832 3.870023 1.083050 3.405787 7.691814 2.152269 5.753209 7.201986 6.770608 4.535698 5.457777 8.993160 8.148539 4.699468 5.393289 9.109963 7.600221 8.713935 9.724345 9.532495 8.926173 6.909236 8.840391 2.471473 4.954988 0.000000 2.871264 7.283374 6.226496 5.185345 6.496977 6.568702 7.538136 5.204916 7.315532 5.827147 6.721153 4.683081 7.515149 8.994199 3.417735 6.939982 3.870087 2.156811 3.404756 1.083113 5.395416 2.153972 4.599931 7.936570 7.829035 5.765044 5.596865 7.798102 6.451827 5.525141 4.820983 7.987787 6.587972 8.250774 9.316222 9.678218 9.290437 7.465320 7.878071 4.954772 2.471748 4.297641 0.000000 7.581497 5.518491 3.167113 2.121090 2.162039 5.301739 6.768856 5.081857 7.430314 6.596359 4.519159 4.568196 7.021934 7.671563 4.806043 3.211060 6.065631 4.191663 6.709874 5.058239 1.077392 6.261996 4.668704 8.397870 7.744962 6.985345 6.921874 5.180859 4.626933 5.382477 3.642444 6.910962 6.586516 8.099825 7.454630 8.669586 7.847980 6.201762 4.224768 6.741611 3.331731 7.738623 5.045188 0.000000 9.236676 4.762093 3.112734 3.170335 1.015525 5.201805 6.712526 5.520534 7.462451 7.025294 4.515118 4.875539 7.396886 7.173635 5.668936 2.100914 6.796426 5.672044 7.755359 6.778343 2.136533 7.730287 5.580135 8.524686 7.458599 7.355657 7.679992 4.769705 5.135926 5.255622 3.790342 7.232378 7.324009 8.465985 6.869871 8.260727 7.049970 5.436068 2.582697 7.113851 5.054475 8.673228 7.076786 2.580370 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-6.0657,-.3079,.4952;2.5879,-.1434,-1.4313;2.1577,1.9557,.3622;1.0983,2.4745,1.0535;1.6167,3.7454,-.6577;2.231,-.4993,-.0848;2.8971,-1.8591,.3407;.6932,-.7507,.0709;1.9081,-2.8692,-.2797;.5126,-2.2966,.0166;2.7592,.6728,.7497;-.1776,-.0121,-.9666;2.916,-2.0261,1.8743;4.3211,-2.0276,-.1955;-1.6485,-.0791,-.6237;2.4719,2.716,-.6718;-2.5316,-.8823,-1.3504;-2.1564,.6541,.4569;-3.8845,-.9607,-1.0173;-3.5027,.5921,.8061;.7873,3.5682,.4134;-4.3526,-.2202,.0607;.4062,-.3889,1.0608;2.0538,-3.876,.1192;2.0744,-2.9296,-1.3617;-.2164,-2.5903,-.7413;.1388,-2.6683,.9727;3.8359,.7716,.6145;2.536,.5477,1.8046;-.0138,-.4474,-1.9559;.122,1.0353,-1.0362;3.6575,-1.3728,2.3423;1.9466,-1.8224,2.3355;3.1893,-3.0559,2.1206;4.9945,-1.2614,.202;4.7151,-3.0025,.1078;4.3546,-1.9758,-1.2854;2.2944,-.8293,-2.0425;3.2593,2.5354,-1.3834;-2.1652,-1.4585,-2.1933;-1.4906,1.2842,1.0373;-4.558,-1.5878,-1.5885;-3.8842,1.1647,1.6426;-.0069,4.2458,.6794;1.6003,4.5138,-1.3214; 0.3934534 0.1502860 0.1209521 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= 1.16D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.40D-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 -1361.52100266098 -1361.52100266 1 1.356335559920e+03 -7.171749671215e+03 2.451607342831e+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. PT911.900S 2024-10-28T23:52:25.000 -101.56159 -19.14177 -14.46280 -14.43973 -14.39908 -10.31496 -10.29371 -10.25085 -10.24392 -10.24080 -10.19476 -10.19282 -10.19239 -10.19225 -10.18747 -10.18724 -10.18444 -10.17997 -10.16706 -10.16631 -10.16240 -10.15935 -9.47614 -7.24055 -7.23108 -7.23076 -1.15773 -1.04820 -1.00003 -0.91564 -0.90051 -0.86102 -0.84880 -0.79698 -0.79578 -0.76632 -0.75437 -0.72152 -0.70938 -0.69376 -0.68964 -0.66143 -0.64493 -0.63169 -0.62821 -0.59834 -0.58438 -0.56649 -0.54281 -0.53681 -0.51980 -0.51761 -0.51104 -0.50117 -0.48572 -0.48305 -0.47075 -0.46212 -0.45351 -0.43987 -0.43616 -0.42767 -0.42461 -0.41987 -0.41446 -0.40231 -0.39407 -0.38886 -0.38387 -0.38029 -0.37621 -0.37130 -0.36216 -0.35463 -0.34752 -0.34097 -0.33710 -0.33299 -0.32666 -0.32523 -0.32403 -0.31479 -0.28892 -0.27385 -0.25134 -0.06081 -0.03836 -0.03141 -0.02826 -0.01067 -0.00026 0.00211 0.00384 0.00784 0.01738 0.02188 0.02326 0.02544 0.03028 0.03775 0.03991 0.04219 0.04705 0.05002 0.05485 0.05863 0.05958 0.06481 0.06599 0.06786 0.07280 0.07621 0.08207 0.08614 0.08697 0.08986 0.09675 0.10020 0.10307 0.10438 0.11057 0.11192 0.11385 0.11641 0.11985 0.12357 0.12505 0.12759 0.13184 0.13507 0.13602 0.13714 0.14290 0.14373 0.14798 0.15070 0.15303 0.15628 0.15987 0.16093 0.16505 0.16710 0.16979 0.17227 0.17648 0.17975 0.18168 0.18288 0.18720 0.18975 0.19026 0.19482 0.19597 0.19708 0.20047 0.20178 0.20348 0.20858 0.21187 0.21485 0.21671 0.21838 0.21951 0.22161 0.22530 0.22810 0.23238 0.23597 0.23819 0.23924 0.24257 0.24487 0.24593 0.24876 0.25162 0.25398 0.25831 0.26094 0.26288 0.26412 0.27083 0.27230 0.28024 0.28115 0.28436 0.28817 0.29366 0.29522 0.29750 0.29799 0.30140 0.30864 0.30957 0.31200 0.31628 0.31867 0.32412 0.32735 0.33227 0.33485 0.33584 0.34274 0.34701 0.35552 0.35853 0.36010 0.36710 0.37124 0.37702 0.37777 0.38434 0.38731 0.39977 0.40066 0.41089 0.41738 0.42386 0.43566 0.43929 0.44042 0.44860 0.45134 0.45778 0.46135 0.47544 0.47912 0.49325 0.49833 0.51020 0.51574 0.52529 0.52799 0.53128 0.54123 0.54512 0.55129 0.55369 0.55684 0.56916 0.57692 0.58098 0.58337 0.58879 0.59159 0.59827 0.59932 0.60948 0.61218 0.62113 0.62359 0.62884 0.63575 0.64062 0.64264 0.64703 0.65509 0.65697 0.66262 0.66846 0.67285 0.67614 0.67910 0.68166 0.69094 0.69432 0.69759 0.70050 0.70326 0.70810 0.71354 0.71829 0.72010 0.72301 0.73407 0.73818 0.74044 0.74708 0.75107 0.75284 0.75983 0.76100 0.76917 0.78022 0.78259 0.79298 0.79645 0.80032 0.80825 0.80855 0.81581 0.82477 0.83449 0.84141 0.84923 0.85497 0.85738 0.85897 0.86606 0.86701 0.87677 0.87861 0.88856 0.89850 0.90942 0.91699 0.91771 0.92477 0.93611 0.93807 0.94256 0.95355 0.95653 0.97028 0.98348 0.98795 0.99892 1.01348 1.02180 1.02648 1.03387 1.03865 1.05433 1.07117 1.08006 1.08739 1.09545 1.10092 1.10548 1.11092 1.12080 1.13472 1.14216 1.14801 1.15980 1.17934 1.18504 1.20147 1.20453 1.21044 1.21684 1.24489 1.25319 1.27367 1.28867 1.29249 1.29664 1.30448 1.31306 1.32359 1.33762 1.34975 1.36443 1.38184 1.39426 1.39711 1.42168 1.42974 1.43775 1.44599 1.46306 1.46927 1.48279 1.49689 1.50286 1.51036 1.51425 1.52787 1.53497 1.54640 1.55289 1.56184 1.56451 1.56843 1.57444 1.58062 1.59287 1.60004 1.60505 1.60867 1.61226 1.61537 1.62418 1.62671 1.63844 1.64503 1.64839 1.66029 1.66327 1.66802 1.67728 1.68182 1.69005 1.69387 1.69554 1.70579 1.71081 1.72349 1.73317 1.73661 1.73926 1.75331 1.75834 1.76930 1.77979 1.78075 1.79071 1.79908 1.80111 1.80605 1.81855 1.82520 1.82926 1.83988 1.84764 1.85385 1.86889 1.88063 1.88973 1.89569 1.90557 1.91254 1.91823 1.93104 1.94095 1.95162 1.96051 1.96217 1.97595 1.98307 1.99061 1.99242 2.01377 2.02144 2.04290 2.04355 2.06257 2.06581 2.07247 2.08266 2.09278 2.11189 2.11483 2.12848 2.13293 2.15244 2.15493 2.17856 2.19110 2.20138 2.20967 2.21811 2.22831 2.23717 2.24292 2.24678 2.25495 2.26867 2.27450 2.28006 2.29553 2.31493 2.31581 2.34389 2.34667 2.35791 2.38216 2.39446 2.40736 2.41590 2.42327 2.42937 2.44131 2.45125 2.46381 2.47491 2.47831 2.49422 2.50334 2.51368 2.52690 2.53211 2.53315 2.54799 2.55695 2.55823 2.57367 2.58149 2.59389 2.59562 2.60366 2.61667 2.62712 2.63254 2.64031 2.64998 2.65824 2.67058 2.67511 2.68465 2.69034 2.69385 2.70500 2.71036 2.72855 2.74963 2.75602 2.76124 2.76525 2.76852 2.78294 2.78884 2.80208 2.81373 2.81832 2.82321 2.83220 2.84246 2.84879 2.86897 2.87341 2.88574 2.89153 2.89910 2.90421 2.91467 2.92796 2.93116 2.93906 2.94211 2.95016 2.98658 3.00566 3.01819 3.03262 3.04589 3.05511 3.06924 3.09116 3.11093 3.11532 3.12177 3.14729 3.15769 3.17279 3.19102 3.20834 3.23030 3.25361 3.26292 3.27316 3.30240 3.34172 3.36659 3.39140 3.40728 3.42573 3.46155 3.46180 3.50011 3.50849 3.56039 3.60246 3.65662 3.66520 3.67736 3.68450 3.70085 3.78619 3.79881 3.80702 3.81331 3.82071 3.82997 3.84125 3.85057 3.87165 3.87969 3.90336 3.93125 3.97708 3.99311 4.05555 4.11589 4.12640 4.15046 4.15921 4.17030 4.25251 4.30344 4.34333 4.35446 4.38498 4.42562 4.55305 4.74545 4.83585 4.88993 5.00032 5.22578 5.44414 5.48092 5.68752 9.77126 23.56478 23.76598 23.80866 23.84108 23.88722 23.90903 23.91320 23.92251 23.93431 23.95769 23.96767 23.98416 23.99754 24.00449 24.06691 24.09151 24.16987 25.82598 26.11905 26.56841 35.45442 35.49950 35.62355 49.99727 215.76288 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 0.344605 -0.257956 0.177632 -0.123147 -0.197674 0.390237 0.355432 0.157839 -0.542151 -0.562947 -0.567888 -0.526689 -0.708006 -0.431639 0.549080 0.151152 -0.174361 -1.143162 -0.694683 -0.450031 0.009371 0.788618 0.180415 0.173248 0.162849 0.167878 0.180828 0.246964 0.228691 0.153117 0.150910 0.158150 0.174543 0.165885 0.155492 0.161245 0.161791 0.279355 0.237248 0.151876 0.173826 0.177843 0.174766 0.221676 0.417773 1.00000 12.4729 11.3815 -3.2281 17.1911 -131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536 -19.4832 35.8576 -16.3744 17.5824 -1.3978 -5.6536 204.0019 251.3516 -24.4068 90.2644 50.3272 -14.1049 15.4017 10.9370 -51.4468 -40.9062 -8495.8372 -1816.9276 -778.6929 190.0854 44.5673 292.6011 -203.8630 -57.6462 -5.0445 -1622.8344 -1414.7030 -526.2861 -0.6244 -109.2410 43.8660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-28T00:00:00.000 0 Wavefunction metconazole_cis CONF19 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5210027 RMSD=4.831e-09 Dipole=1.6909481,6.0632064,-2.4744531 Quadrupole=-14.5407989,25.0102017,-10.4694028,-12.4331336,3.6498515,-9.1004288 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.8060141353 -3.2280380528 1.5176909942 0 2.2459117835 0.9576024877 -1.8548760101 0 0.9629954913 2.8142993894 -0.2071208856 0 -0.1366034821 2.8333733856 0.6051469274 0 -0.5312562953 3.8928236817 -1.2747064756 0 2.2631684049 0.6959979408 -0.4411777251 0 3.5797974302 -0.0520218808 -0.0163002109 0 1.1075221247 -0.2667170678 -0.0054493226 0 3.2082569434 -1.5085020805 -0.3682233251 0 1.7566704789 -1.677745282 0.1085086716 0 2.1810653353 2.0927099565 0.1847257283 0 -0.1187223119 -0.2487494886 -0.9414668781 0 3.8352574139 0.0665707323 1.5005955331 0 4.8206747846 0.4350428655 -0.7690659493 0 -1.2954909662 -0.9908307157 -0.3495869529 0 0.7293847235 3.4484909785 -1.3425759264 0 -1.6959605129 -2.2358319274 -0.8422192419 0 -2.0014079527 -0.4482831923 0.7322536973 0 -2.7677609792 -2.9296814296 -0.2789820769 0 -3.0745739729 -1.1222552918 1.3087416141 0 -1.0348079199 3.4996240004 -0.0670887625 0 -3.4440215298 -2.3613202098 0.793040335 0 0.7736996276 0.0572515425 0.9828930447 0 3.8972345138 -2.2237877278 0.0876224492 0 3.2733577424 -1.6527707395 -1.4531528754 0 1.2175519137 -2.4181130518 -0.4858124472 0 1.7291704326 -2.0251212219 1.1432895276 0 3.0278783952 2.6969780574 -0.1392421488 0 2.1620570049 2.046543267 1.2690256735 0 0.149197009 -0.6970809084 -1.9017807502 0 -0.4190895632 0.7791840435 -1.1532569346 0 4.1683808823 1.0707688579 1.7765310475 0 2.9536337094 -0.1738616524 2.0996544663 0 4.6290447142 -0.6289141023 1.7870741305 0 5.0302090073 1.4892209901 -0.5607919143 0 5.6936756238 -0.143671827 -0.4520060401 0 4.7137984975 0.317772089 -1.8491108623 0 2.2950322514 0.1281353105 -2.3443601221 0 1.4199550349 3.5757840975 -2.158481021 0 -1.1682511557 -2.6775804414 -1.6807085705 0 -1.7091269967 0.5165217893 1.1334499734 0 -3.0672584514 -3.894271602 -0.6699597789 0 -3.6137682136 -0.6921727641 2.1438654369 0 -2.0350547856 3.7175388875 0.2687564156 0 -1.0124309512 4.4277764581 -1.9913565406 Gaussian 16 28-Oct-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-4.806,-3.228,1.5177;2.2459,.9576,-1.8549;.963,2.8143,-.2071;-.1366,2.8334,.6051;-.5313,3.8928,-1.2747;2.2632,.696,-.4412;3.5798,-.052,-.0163;1.1075,-.2667,-.0054;3.2083,-1.5085,-.3682;1.7567,-1.6777,.1085;2.1811,2.0927,.1847;-.1187,-.2487,-.9415;3.8353,.0666,1.5006;4.8207,.435,-.7691;-1.2955,-.9908,-.3496;.7294,3.4485,-1.3426;-1.696,-2.2358,-.8422;-2.0014,-.4483,.7323;-2.7678,-2.9297,-.279;-3.0746,-1.1223,1.3087;-1.0348,3.4996,-.0671;-3.444,-2.3613,.793;.7737,.0573,.9829;3.8972,-2.2238,.0876;3.2734,-1.6528,-1.4532;1.2176,-2.4181,-.4858;1.7292,-2.0251,1.1433;3.0279,2.697,-.1392;2.1621,2.0465,1.269;.1492,-.6971,-1.9018;-.4191,.7792,-1.1533;4.1684,1.0708,1.7765;2.9536,-.1739,2.0997;4.629,-.6289,1.7871;5.0302,1.4892,-.5608;5.6937,-.1437,-.452;4.7138,.3178,-1.8491;2.295,.1281,-2.3444;1.42,3.5758,-2.1585;-1.1683,-2.6776,-1.6807;-1.7091,.5165,1.1335;-3.0673,-3.8943,-.67;-3.6138,-.6922,2.1439;-2.0351,3.7175,.2688;-1.0124,4.4278,-1.9914; 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_cis CONF19 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 2002.3482501645 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 -0.0572674246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.866987 0.000000 8.530316 2.794333 0.000000 7.705637 3.904691 1.367209 0.000000 8.762289 4.082252 2.129728 2.193635 0.000000 8.319169 1.437803 2.496484 3.379656 4.327040 0.000000 9.097365 2.485750 3.885854 4.745876 5.834908 1.572758 0.000000 6.786699 2.493044 3.090990 3.395768 4.647407 1.565949 2.481604 0.000000 8.410827 3.036102 4.873783 5.566635 6.631741 2.399653 1.543770 2.467128 0.000000 6.888979 3.322543 4.572527 4.917451 6.178926 2.488645 2.445883 1.557363 1.537212 0.000000 8.882929 2.335091 1.468989 2.469195 3.567498 1.532743 2.568411 2.599146 3.785446 3.795030 0.000000 6.074070 2.807329 3.330412 3.448451 4.175388 2.610793 3.817549 1.542766 3.603384 2.581003 3.469837 0.000000 9.248044 3.818265 4.326222 4.922672 6.434979 2.576456 1.542821 3.133655 2.523186 3.049765 2.927986 4.658009 0.000000 10.550856 2.842790 4.567092 5.675831 6.391798 2.591611 1.530903 3.855267 2.556938 3.823890 3.259619 4.989483 2.501636 0.000000 4.562411 4.313215 4.427197 4.108415 5.028914 3.939268 4.976030 2.533228 4.533440 3.161865 4.677623 1.511883 5.555704 6.294169 0.000000 9.132240 2.960884 1.321375 2.218542 1.338377 3.277381 4.705045 3.966569 5.627251 5.425796 2.505627 3.814415 5.400690 5.113554 4.979330 0.000000 4.028161 5.173186 5.742580 5.497573 6.253319 4.942789 5.769297 3.526629 4.980465 3.624363 5.901036 2.538903 6.433056 7.043114 1.397530 6.200337 0.000000 4.026135 5.168121 4.507167 3.776628 5.003443 4.568690 5.645105 3.200409 5.429155 4.002972 4.924380 2.526986 5.909491 7.040954 1.401091 5.191050 2.401581 0.000000 2.733409 6.536921 6.849600 6.396677 7.248448 6.203395 6.974340 4.709991 6.143330 4.710411 7.066139 3.826707 7.466209 8.315402 2.435509 7.351350 1.395500 2.786975 0.000000 2.734203 6.530073 5.839201 4.977320 6.188189 5.904215 6.868901 4.466427 6.514243 5.008997 6.262680 3.816217 7.013978 8.311282 2.435665 6.510861 2.786981 1.392215 2.425240 0.000000 7.873688 4.518980 2.116719 1.304823 1.366203 4.344757 5.823345 4.333440 6.570815 5.884585 3.519184 3.956520 6.161252 6.646135 4.506877 2.177581 5.825239 4.142371 6.662131 5.235964 0.000000 1.769560 7.099440 6.870892 6.161101 7.202367 6.591093 7.437871 5.073608 6.806515 5.289901 7.200697 4.304542 7.706049 8.863692 2.792852 7.465392 2.396985 2.396777 1.389099 1.392021 6.394904 0.000000 6.497103 3.321291 3.008867 2.945878 4.638025 2.157427 2.980690 1.092343 3.194397 2.177382 2.600162 2.143179 3.105034 4.426070 2.674982 4.112210 3.832556 2.831891 4.801671 4.038146 4.027790 4.865666 0.000000 8.876945 4.076936 5.837718 6.489573 7.673357 3.387470 2.197301 3.409000 1.092758 2.209211 4.646162 4.592136 2.691854 2.942114 5.354973 6.652480 5.669972 6.193702 6.712291 7.163143 7.556879 7.376352 3.970028 0.000000 8.751207 2.833915 5.181224 5.999160 6.727596 2.749780 2.172751 2.950904 1.096414 2.177097 4.231356 3.706657 3.463596 2.687216 4.746620 5.701482 5.040568 5.835233 6.285244 6.943036 6.857743 7.118329 3.886745 1.757632 0.000000 6.399481 3.785144 5.246009 5.531911 6.596105 3.285269 3.376245 2.207116 2.191832 1.091792 4.661063 2.588318 4.119691 4.604696 2.893281 5.948899 2.940885 3.965554 4.023332 4.829287 6.345712 4.834145 2.912307 2.747233 2.397464 0.000000 6.655511 4.260594 5.082384 5.232177 6.780730 3.193772 2.943228 2.190441 2.176985 1.091878 4.252010 3.304000 2.989723 4.389409 3.528033 6.094221 3.964614 4.070944 4.802445 4.890655 6.295030 5.195923 2.296721 2.419587 3.043792 1.752190 0.000000 9.960980 2.565209 2.069327 3.253715 3.922597 2.163300 2.806551 3.534000 4.215570 4.562407 1.089581 4.384287 3.203119 2.954175 5.686449 2.701084 6.865963 5.995490 8.078877 7.343237 4.141843 8.266863 3.648104 5.002118 4.550487 5.437053 5.062583 0.000000 8.742829 3.309318 2.050904 2.518666 4.139234 2.181511 2.840075 2.843854 4.051354 3.921921 1.085449 3.918750 2.602598 3.717391 4.878543 3.292183 6.138436 4.883311 7.173719 6.120879 3.757205 7.147303 2.442681 4.758391 4.725481 4.889244 4.096541 1.776494 0.000000 6.530900 2.671402 3.982955 4.339410 4.682250 2.922825 3.967387 2.167873 3.516824 2.754440 4.032980 1.093153 5.074088 4.938365 2.140728 4.223162 2.625839 3.409566 4.015797 4.569565 4.730782 4.789882 3.046369 4.509584 3.297725 2.471498 3.678649 4.786751 4.651139 0.000000 6.514361 2.761582 2.635721 2.718727 3.118026 2.776416 4.239655 2.177594 4.359751 3.516033 3.205675 1.091661 5.064605 5.265089 2.132350 2.912050 3.288992 2.750556 4.476192 4.090050 2.993270 4.775045 2.550896 5.402617 4.431536 3.653325 4.213464 4.072806 3.759783 1.750027 0.000000 9.954220 4.110451 4.153224 4.797062 6.273805 2.947630 2.195754 3.785919 3.489190 4.019076 2.743653 5.244797 1.093401 2.703645 6.214858 5.216233 7.223708 6.439280 8.266729 7.582122 6.030874 8.408041 3.630556 3.712147 4.318517 5.098812 3.991902 2.759618 2.288019 5.727924 5.451015 0.000000 8.359355 4.173655 4.267664 4.563615 6.329984 2.772945 2.210020 2.801466 2.817183 2.767499 3.066131 4.323586 1.092675 3.476516 4.972050 5.469705 5.875804 5.147575 6.781358 6.153396 5.839258 6.886378 2.460220 3.023384 3.861585 3.838656 2.416838 3.641413 2.499347 4.914276 4.781735 1.768933 0.000000 9.790217 4.632511 5.410402 6.007977 7.513276 3.509682 2.164690 3.968053 2.727200 3.488289 3.995918 5.489149 1.093557 2.775352 6.308441 6.451921 7.035699 6.716262 8.017160 7.734205 7.249964 8.316474 3.997651 2.442807 3.658585 4.472754 3.282244 4.163651 3.675932 5.803562 6.009322 1.761035 1.764024 0.000000 11.105130 3.116020 4.292219 5.464624 6.100564 2.880976 2.185313 4.333497 3.513251 4.603661 3.006263 5.447655 2.775097 1.094794 6.797775 4.790304 7.693931 7.407397 8.967411 8.717940 6.408580 9.405962 4.748828 3.935798 3.708766 5.459783 5.113839 2.376070 3.447483 5.513841 5.527207 2.526050 3.762444 3.187460 0.000000 11.119195 3.881742 5.584702 6.631178 7.464577 3.531790 2.160259 4.609486 2.836739 4.262343 4.212513 5.833917 2.703807 1.094335 7.041067 6.192006 7.690001 7.791635 8.909977 8.996669 7.661218 9.485021 5.128886 2.800943 3.022849 5.020947 4.669274 3.908144 4.497924 5.757547 6.221681 2.961042 3.744291 2.526337 1.765888 0.000000 10.702101 2.549486 4.795550 5.989827 6.373502 2.851477 2.186756 4.092181 2.791946 4.069271 3.701572 4.949548 3.472099 1.091637 6.330290 5.092498 6.972785 7.234935 8.305720 8.526691 6.807809 8.983792 4.859269 3.298066 2.472790 4.644070 4.832351 3.380325 4.384382 4.676354 5.200351 3.742962 4.351164 3.758356 1.769795 1.767765 0.000000 8.752382 0.964377 3.682063 4.683029 4.827519 1.986350 2.665134 2.652658 2.723541 3.093154 3.204500 2.817155 4.142435 2.992426 4.257119 3.805205 4.875735 5.315751 6.264815 6.613721 5.257446 6.998386 3.659247 3.743412 2.218783 3.331448 4.137682 3.463894 4.093230 2.341253 3.034641 4.623823 4.502691 4.805152 3.537635 3.899444 2.476220 0.000000 9.928189 2.762111 2.143940 3.257559 2.165363 3.457356 4.734431 4.415651 5.679174 5.731683 2.875659 4.298338 5.615791 4.833180 5.612461 1.076472 6.724311 6.021228 7.961819 7.368446 3.225769 8.223074 4.760877 6.694545 5.591992 6.226202 6.509028 2.726728 3.825846 4.465210 3.494786 5.414173 5.877392 6.598875 4.465455 5.917018 4.643249 3.561824 0.000000 4.875047 4.990130 6.072431 6.054754 6.613684 4.969115 5.675190 3.714552 4.716268 3.571573 6.119921 2.747218 6.533465 6.810782 2.152487 6.422157 1.084750 3.389145 2.141687 3.871681 6.385877 3.376179 4.283136 5.384428 4.563979 2.680887 4.098258 6.990672 6.489162 2.388916 3.576125 7.381211 6.127780 7.059121 7.552308 7.417307 6.602954 4.506307 6.784663 0.000000 4.874431 4.976643 3.770564 2.849515 4.311150 4.276774 5.442232 3.137526 5.525976 4.228128 4.303260 2.724024 5.574715 6.801802 2.154670 4.546811 3.388052 1.085005 3.871949 2.140272 3.285559 3.377531 2.529432 6.327270 6.018430 4.449668 4.275738 5.367807 4.164782 3.760163 2.638601 5.938505 4.811602 6.473922 7.016783 7.599409 7.084430 5.317828 5.476043 4.291191 0.000000 2.872796 7.292084 7.839776 7.448211 8.211935 7.038208 7.705421 5.570415 6.720494 5.365565 8.007455 4.696532 8.248897 8.998460 3.416397 8.293556 2.158832 3.870023 1.083050 3.405787 7.691814 2.152269 5.753209 7.201986 6.770608 4.535698 5.457777 8.993160 8.148539 4.699468 5.393289 9.109963 7.600221 8.713935 9.724345 9.532495 8.926173 6.909236 8.840391 2.471473 4.954988 0.000000 2.871264 7.283374 6.226496 5.185345 6.496977 6.568702 7.538136 5.204916 7.315532 5.827147 6.721153 4.683081 7.515149 8.994199 3.417735 6.939982 3.870087 2.156811 3.404756 1.083113 5.395416 2.153972 4.599931 7.936570 7.829035 5.765044 5.596865 7.798102 6.451827 5.525141 4.820983 7.987787 6.587972 8.250774 9.316222 9.678218 9.290437 7.465320 7.878071 4.954772 2.471748 4.297641 0.000000 7.581497 5.518491 3.167113 2.121090 2.162039 5.301739 6.768856 5.081857 7.430314 6.596359 4.519159 4.568196 7.021934 7.671563 4.806043 3.211060 6.065631 4.191663 6.709874 5.058239 1.077392 6.261996 4.668704 8.397870 7.744962 6.985345 6.921874 5.180859 4.626933 5.382477 3.642444 6.910962 6.586516 8.099825 7.454630 8.669586 7.847980 6.201762 4.224768 6.741611 3.331731 7.738623 5.045188 0.000000 9.236676 4.762093 3.112734 3.170335 1.015525 5.201805 6.712526 5.520534 7.462451 7.025294 4.515118 4.875539 7.396886 7.173635 5.668936 2.100914 6.796426 5.672044 7.755359 6.778343 2.136533 7.730287 5.580135 8.524686 7.458599 7.355657 7.679992 4.769705 5.135926 5.255622 3.790342 7.232378 7.324009 8.465985 6.869871 8.260727 7.049970 5.436068 2.582697 7.113851 5.054475 8.673228 7.076786 2.580370 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-6.0657,-.3079,.4952;2.5879,-.1434,-1.4313;2.1577,1.9557,.3622;1.0983,2.4745,1.0535;1.6167,3.7454,-.6577;2.231,-.4993,-.0848;2.8971,-1.8591,.3407;.6932,-.7507,.0709;1.9081,-2.8692,-.2797;.5126,-2.2966,.0166;2.7592,.6728,.7497;-.1776,-.0121,-.9666;2.916,-2.0261,1.8743;4.3211,-2.0276,-.1955;-1.6485,-.0791,-.6237;2.4719,2.716,-.6718;-2.5316,-.8823,-1.3504;-2.1564,.6541,.4569;-3.8845,-.9607,-1.0173;-3.5027,.5921,.8061;.7873,3.5682,.4134;-4.3526,-.2202,.0607;.4062,-.3889,1.0608;2.0538,-3.876,.1192;2.0744,-2.9296,-1.3617;-.2164,-2.5903,-.7413;.1388,-2.6683,.9727;3.8359,.7716,.6145;2.536,.5477,1.8046;-.0138,-.4474,-1.9559;.122,1.0353,-1.0362;3.6575,-1.3728,2.3423;1.9466,-1.8224,2.3355;3.1893,-3.0559,2.1206;4.9945,-1.2614,.202;4.7151,-3.0025,.1078;4.3546,-1.9758,-1.2854;2.2944,-.8293,-2.0425;3.2593,2.5354,-1.3834;-2.1652,-1.4585,-2.1933;-1.4906,1.2842,1.0373;-4.558,-1.5878,-1.5885;-3.8842,1.1647,1.6426;-.0069,4.2458,.6794;1.6003,4.5138,-1.3214; 0.3934534 0.1502860 0.1209521 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= 1.16D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.40D-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 -1361.52100266098 -1361.52100266 1 1.356335559920e+03 -7.171749671215e+03 2.451607342831e+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 4.6783 265.02 0.0015 0.000 85 86 0.70358 -1361.34907996 2 Singlet-A 5.0644 244.81 0.0097 0.000 84 88 0.14220 84 89 -0.29701 85 87 -0.35626 85 88 0.44339 85 89 0.23345 3 Singlet-A 5.2883 234.45 0.0021 0.000 85 87 0.59639 85 88 0.32852 85 89 0.10843 4 Singlet-A 5.3117 233.42 0.0037 0.000 83 86 0.17269 84 86 0.67482 5 Singlet-A 5.4124 229.08 0.0138 0.000 83 86 0.68018 84 86 -0.17589 6 Singlet-A 5.5787 222.25 0.2126 0.000 84 87 -0.14605 84 88 0.21277 85 88 -0.30607 85 89 0.56989 7 Singlet-A 5.8351 212.48 0.0003 0.000 85 90 0.43564 85 91 0.20631 85 92 0.43089 85 93 0.23702 8 Singlet-A 5.8853 210.67 0.0321 0.000 84 87 0.66322 84 88 0.21142 9 Singlet-A 6.0467 205.04 0.0020 0.000 85 90 -0.44337 85 91 0.11181 85 93 0.50629 85 94 -0.10266 10 Singlet-A 6.1763 200.74 0.0020 0.000 82 86 0.10570 83 87 0.68907 PT37024S 2024-10-29T01:10:00.000 -101.56159 -19.14177 -14.46280 -14.43973 -14.39908 -10.31496 -10.29371 -10.25085 -10.24392 -10.24080 -10.19476 -10.19282 -10.19239 -10.19225 -10.18747 -10.18724 -10.18444 -10.17997 -10.16706 -10.16631 -10.16240 -10.15935 -9.47614 -7.24055 -7.23108 -7.23076 -1.15773 -1.04820 -1.00003 -0.91564 -0.90051 -0.86102 -0.84880 -0.79698 -0.79578 -0.76632 -0.75437 -0.72152 -0.70938 -0.69376 -0.68964 -0.66143 -0.64493 -0.63169 -0.62821 -0.59834 -0.58438 -0.56649 -0.54281 -0.53681 -0.51980 -0.51761 -0.51104 -0.50117 -0.48572 -0.48305 -0.47075 -0.46212 -0.45351 -0.43987 -0.43616 -0.42767 -0.42461 -0.41987 -0.41446 -0.40231 -0.39407 -0.38886 -0.38387 -0.38029 -0.37621 -0.37130 -0.36216 -0.35463 -0.34752 -0.34097 -0.33710 -0.33299 -0.32666 -0.32523 -0.32403 -0.31479 -0.28892 -0.27385 -0.25134 -0.06081 -0.03836 -0.03141 -0.02826 -0.01067 -0.00026 0.00211 0.00384 0.00784 0.01738 0.02188 0.02326 0.02544 0.03028 0.03775 0.03991 0.04219 0.04705 0.05002 0.05485 0.05863 0.05958 0.06481 0.06599 0.06786 0.07280 0.07621 0.08207 0.08614 0.08697 0.08986 0.09675 0.10020 0.10307 0.10438 0.11057 0.11192 0.11385 0.11641 0.11985 0.12357 0.12505 0.12759 0.13184 0.13507 0.13602 0.13714 0.14290 0.14373 0.14798 0.15070 0.15303 0.15628 0.15987 0.16093 0.16505 0.16710 0.16979 0.17227 0.17648 0.17975 0.18168 0.18288 0.18720 0.18975 0.19026 0.19482 0.19597 0.19708 0.20047 0.20178 0.20348 0.20858 0.21187 0.21485 0.21671 0.21838 0.21951 0.22161 0.22530 0.22810 0.23238 0.23597 0.23819 0.23924 0.24257 0.24487 0.24593 0.24876 0.25162 0.25398 0.25831 0.26094 0.26288 0.26412 0.27083 0.27230 0.28024 0.28115 0.28436 0.28817 0.29366 0.29522 0.29750 0.29799 0.30140 0.30864 0.30957 0.31200 0.31628 0.31867 0.32412 0.32735 0.33227 0.33485 0.33584 0.34274 0.34701 0.35552 0.35853 0.36010 0.36710 0.37124 0.37702 0.37777 0.38434 0.38731 0.39977 0.40066 0.41089 0.41738 0.42386 0.43566 0.43929 0.44042 0.44860 0.45134 0.45778 0.46135 0.47544 0.47912 0.49325 0.49833 0.51020 0.51574 0.52529 0.52799 0.53128 0.54123 0.54512 0.55129 0.55369 0.55684 0.56916 0.57692 0.58098 0.58337 0.58879 0.59159 0.59827 0.59932 0.60948 0.61218 0.62113 0.62359 0.62884 0.63575 0.64062 0.64264 0.64703 0.65509 0.65697 0.66262 0.66846 0.67285 0.67614 0.67910 0.68166 0.69094 0.69432 0.69759 0.70050 0.70326 0.70810 0.71354 0.71829 0.72010 0.72301 0.73407 0.73818 0.74044 0.74708 0.75107 0.75284 0.75983 0.76100 0.76917 0.78022 0.78259 0.79298 0.79645 0.80032 0.80825 0.80855 0.81581 0.82477 0.83449 0.84141 0.84923 0.85497 0.85738 0.85897 0.86606 0.86701 0.87677 0.87861 0.88856 0.89850 0.90942 0.91699 0.91771 0.92477 0.93611 0.93807 0.94256 0.95355 0.95653 0.97028 0.98348 0.98795 0.99892 1.01348 1.02180 1.02648 1.03387 1.03865 1.05433 1.07117 1.08006 1.08739 1.09545 1.10092 1.10548 1.11092 1.12080 1.13472 1.14216 1.14801 1.15980 1.17934 1.18504 1.20147 1.20453 1.21044 1.21684 1.24489 1.25319 1.27367 1.28867 1.29249 1.29664 1.30448 1.31306 1.32359 1.33762 1.34975 1.36443 1.38184 1.39426 1.39711 1.42168 1.42974 1.43775 1.44599 1.46306 1.46927 1.48279 1.49689 1.50286 1.51036 1.51425 1.52787 1.53497 1.54640 1.55289 1.56184 1.56451 1.56843 1.57444 1.58062 1.59287 1.60004 1.60505 1.60867 1.61226 1.61537 1.62418 1.62671 1.63844 1.64503 1.64839 1.66029 1.66327 1.66802 1.67728 1.68182 1.69005 1.69387 1.69554 1.70579 1.71081 1.72349 1.73317 1.73661 1.73926 1.75331 1.75834 1.76930 1.77979 1.78075 1.79071 1.79908 1.80111 1.80605 1.81855 1.82520 1.82926 1.83988 1.84764 1.85385 1.86889 1.88063 1.88973 1.89569 1.90557 1.91254 1.91823 1.93104 1.94095 1.95162 1.96051 1.96217 1.97595 1.98307 1.99061 1.99242 2.01377 2.02144 2.04290 2.04355 2.06257 2.06581 2.07247 2.08266 2.09278 2.11189 2.11483 2.12848 2.13293 2.15244 2.15493 2.17856 2.19110 2.20138 2.20967 2.21811 2.22831 2.23717 2.24292 2.24678 2.25495 2.26867 2.27450 2.28006 2.29553 2.31493 2.31581 2.34389 2.34667 2.35791 2.38216 2.39446 2.40736 2.41590 2.42327 2.42937 2.44131 2.45125 2.46381 2.47491 2.47831 2.49422 2.50334 2.51368 2.52690 2.53211 2.53315 2.54799 2.55695 2.55823 2.57367 2.58149 2.59389 2.59562 2.60366 2.61667 2.62712 2.63254 2.64031 2.64998 2.65824 2.67058 2.67511 2.68465 2.69034 2.69385 2.70500 2.71036 2.72855 2.74963 2.75602 2.76124 2.76525 2.76852 2.78294 2.78884 2.80208 2.81373 2.81832 2.82321 2.83220 2.84246 2.84879 2.86897 2.87341 2.88574 2.89153 2.89910 2.90421 2.91467 2.92796 2.93116 2.93906 2.94211 2.95016 2.98658 3.00566 3.01819 3.03262 3.04589 3.05511 3.06924 3.09116 3.11093 3.11532 3.12177 3.14729 3.15769 3.17279 3.19102 3.20834 3.23030 3.25361 3.26292 3.27316 3.30240 3.34172 3.36659 3.39140 3.40728 3.42573 3.46155 3.46180 3.50011 3.50849 3.56039 3.60246 3.65662 3.66520 3.67736 3.68450 3.70085 3.78619 3.79881 3.80702 3.81331 3.82071 3.82997 3.84125 3.85057 3.87165 3.87969 3.90336 3.93125 3.97708 3.99311 4.05555 4.11589 4.12640 4.15046 4.15921 4.17030 4.25251 4.30344 4.34333 4.35446 4.38498 4.42562 4.55305 4.74545 4.83585 4.88993 5.00032 5.22578 5.44414 5.48092 5.68752 9.77126 23.56478 23.76598 23.80866 23.84108 23.88722 23.90903 23.91320 23.92251 23.93431 23.95769 23.96767 23.98416 23.99754 24.00449 24.06691 24.09151 24.16987 25.82598 26.11905 26.56841 35.45442 35.49950 35.62355 49.99727 215.76288 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 0.344605 -0.257956 0.177632 -0.123147 -0.197674 0.390237 0.355432 0.157839 -0.542151 -0.562947 -0.567888 -0.526689 -0.708006 -0.431639 0.549080 0.151152 -0.174361 -1.143162 -0.694683 -0.450031 0.009371 0.788618 0.180415 0.173248 0.162849 0.167878 0.180828 0.246964 0.228691 0.153117 0.150910 0.158150 0.174543 0.165885 0.155492 0.161245 0.161791 0.279355 0.237248 0.151876 0.173826 0.177843 0.174766 0.221676 0.417773 1.00000 12.4729 11.3815 -3.2281 17.1911 -131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536 -19.4832 35.8576 -16.3744 17.5824 -1.3978 -5.6536 204.0019 251.3516 -24.4068 90.2644 50.3272 -14.1049 15.4017 10.9370 -51.4468 -40.9062 -8495.8372 -1816.9276 -778.6929 190.0854 44.5673 292.6011 -203.8630 -57.6462 -5.0445 -1622.8344 -1414.7030 -526.2861 -0.6244 -109.2410 43.8660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-29T00:00:00.000 0 Electronic spectrum metconazole_cis CONF19 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5210027 RMSD=6.648e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.8060141353 -3.2280380528 1.5176909942 0 2.2459117835 0.9576024877 -1.8548760101 0 0.9629954913 2.8142993894 -0.2071208856 0 -0.1366034821 2.8333733856 0.6051469274 0 -0.5312562953 3.8928236817 -1.2747064756 0 2.2631684049 0.6959979408 -0.4411777251 0 3.5797974302 -0.0520218808 -0.0163002109 0 1.1075221247 -0.2667170678 -0.0054493226 0 3.2082569434 -1.5085020805 -0.3682233251 0 1.7566704789 -1.677745282 0.1085086716 0 2.1810653353 2.0927099565 0.1847257283 0 -0.1187223119 -0.2487494886 -0.9414668781 0 3.8352574139 0.0665707323 1.5005955331 0 4.8206747846 0.4350428655 -0.7690659493 0 -1.2954909662 -0.9908307157 -0.3495869529 0 0.7293847235 3.4484909785 -1.3425759264 0 -1.6959605129 -2.2358319274 -0.8422192419 0 -2.0014079527 -0.4482831923 0.7322536973 0 -2.7677609792 -2.9296814296 -0.2789820769 0 -3.0745739729 -1.1222552918 1.3087416141 0 -1.0348079199 3.4996240004 -0.0670887625 0 -3.4440215298 -2.3613202098 0.793040335 0 0.7736996276 0.0572515425 0.9828930447 0 3.8972345138 -2.2237877278 0.0876224492 0 3.2733577424 -1.6527707395 -1.4531528754 0 1.2175519137 -2.4181130518 -0.4858124472 0 1.7291704326 -2.0251212219 1.1432895276 0 3.0278783952 2.6969780574 -0.1392421488 0 2.1620570049 2.046543267 1.2690256735 0 0.149197009 -0.6970809084 -1.9017807502 0 -0.4190895632 0.7791840435 -1.1532569346 0 4.1683808823 1.0707688579 1.7765310475 0 2.9536337094 -0.1738616524 2.0996544663 0 4.6290447142 -0.6289141023 1.7870741305 0 5.0302090073 1.4892209901 -0.5607919143 0 5.6936756238 -0.143671827 -0.4520060401 0 4.7137984975 0.317772089 -1.8491108623 0 2.2950322514 0.1281353105 -2.3443601221 0 1.4199550349 3.5757840975 -2.158481021 0 -1.1682511557 -2.6775804414 -1.6807085705 0 -1.7091269967 0.5165217893 1.1334499734 0 -3.0672584514 -3.894271602 -0.6699597789 0 -3.6137682136 -0.6921727641 2.1438654369 0 -2.0350547856 3.7175388875 0.2687564156 0 -1.0124309512 4.4277764581 -1.9913565406 Gaussian 16 29-Oct-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-4.806,-3.228,1.5177;2.2459,.9576,-1.8549;.963,2.8143,-.2071;-.1366,2.8334,.6051;-.5313,3.8928,-1.2747;2.2632,.696,-.4412;3.5798,-.052,-.0163;1.1075,-.2667,-.0054;3.2083,-1.5085,-.3682;1.7567,-1.6777,.1085;2.1811,2.0927,.1847;-.1187,-.2487,-.9415;3.8353,.0666,1.5006;4.8207,.435,-.7691;-1.2955,-.9908,-.3496;.7294,3.4485,-1.3426;-1.696,-2.2358,-.8422;-2.0014,-.4483,.7323;-2.7678,-2.9297,-.279;-3.0746,-1.1223,1.3087;-1.0348,3.4996,-.0671;-3.444,-2.3613,.793;.7737,.0573,.9829;3.8972,-2.2238,.0876;3.2734,-1.6528,-1.4532;1.2176,-2.4181,-.4858;1.7292,-2.0251,1.1433;3.0279,2.697,-.1392;2.1621,2.0465,1.269;.1492,-.6971,-1.9018;-.4191,.7792,-1.1533;4.1684,1.0708,1.7765;2.9536,-.1739,2.0997;4.629,-.6289,1.7871;5.0302,1.4892,-.5608;5.6937,-.1437,-.452;4.7138,.3178,-1.8491;2.295,.1281,-2.3444;1.42,3.5758,-2.1585;-1.1683,-2.6776,-1.6807;-1.7091,.5165,1.1335;-3.0673,-3.8943,-.67;-3.6138,-.6922,2.1439;-2.0351,3.7175,.2688;-1.0124,4.4278,-1.9914; 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_cis CONF19 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 2002.3482501645 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 -0.0572674246 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.866987 0.000000 8.530316 2.794333 0.000000 7.705637 3.904691 1.367209 0.000000 8.762289 4.082252 2.129728 2.193635 0.000000 8.319169 1.437803 2.496484 3.379656 4.327040 0.000000 9.097365 2.485750 3.885854 4.745876 5.834908 1.572758 0.000000 6.786699 2.493044 3.090990 3.395768 4.647407 1.565949 2.481604 0.000000 8.410827 3.036102 4.873783 5.566635 6.631741 2.399653 1.543770 2.467128 0.000000 6.888979 3.322543 4.572527 4.917451 6.178926 2.488645 2.445883 1.557363 1.537212 0.000000 8.882929 2.335091 1.468989 2.469195 3.567498 1.532743 2.568411 2.599146 3.785446 3.795030 0.000000 6.074070 2.807329 3.330412 3.448451 4.175388 2.610793 3.817549 1.542766 3.603384 2.581003 3.469837 0.000000 9.248044 3.818265 4.326222 4.922672 6.434979 2.576456 1.542821 3.133655 2.523186 3.049765 2.927986 4.658009 0.000000 10.550856 2.842790 4.567092 5.675831 6.391798 2.591611 1.530903 3.855267 2.556938 3.823890 3.259619 4.989483 2.501636 0.000000 4.562411 4.313215 4.427197 4.108415 5.028914 3.939268 4.976030 2.533228 4.533440 3.161865 4.677623 1.511883 5.555704 6.294169 0.000000 9.132240 2.960884 1.321375 2.218542 1.338377 3.277381 4.705045 3.966569 5.627251 5.425796 2.505627 3.814415 5.400690 5.113554 4.979330 0.000000 4.028161 5.173186 5.742580 5.497573 6.253319 4.942789 5.769297 3.526629 4.980465 3.624363 5.901036 2.538903 6.433056 7.043114 1.397530 6.200337 0.000000 4.026135 5.168121 4.507167 3.776628 5.003443 4.568690 5.645105 3.200409 5.429155 4.002972 4.924380 2.526986 5.909491 7.040954 1.401091 5.191050 2.401581 0.000000 2.733409 6.536921 6.849600 6.396677 7.248448 6.203395 6.974340 4.709991 6.143330 4.710411 7.066139 3.826707 7.466209 8.315402 2.435509 7.351350 1.395500 2.786975 0.000000 2.734203 6.530073 5.839201 4.977320 6.188189 5.904215 6.868901 4.466427 6.514243 5.008997 6.262680 3.816217 7.013978 8.311282 2.435665 6.510861 2.786981 1.392215 2.425240 0.000000 7.873688 4.518980 2.116719 1.304823 1.366203 4.344757 5.823345 4.333440 6.570815 5.884585 3.519184 3.956520 6.161252 6.646135 4.506877 2.177581 5.825239 4.142371 6.662131 5.235964 0.000000 1.769560 7.099440 6.870892 6.161101 7.202367 6.591093 7.437871 5.073608 6.806515 5.289901 7.200697 4.304542 7.706049 8.863692 2.792852 7.465392 2.396985 2.396777 1.389099 1.392021 6.394904 0.000000 6.497103 3.321291 3.008867 2.945878 4.638025 2.157427 2.980690 1.092343 3.194397 2.177382 2.600162 2.143179 3.105034 4.426070 2.674982 4.112210 3.832556 2.831891 4.801671 4.038146 4.027790 4.865666 0.000000 8.876945 4.076936 5.837718 6.489573 7.673357 3.387470 2.197301 3.409000 1.092758 2.209211 4.646162 4.592136 2.691854 2.942114 5.354973 6.652480 5.669972 6.193702 6.712291 7.163143 7.556879 7.376352 3.970028 0.000000 8.751207 2.833915 5.181224 5.999160 6.727596 2.749780 2.172751 2.950904 1.096414 2.177097 4.231356 3.706657 3.463596 2.687216 4.746620 5.701482 5.040568 5.835233 6.285244 6.943036 6.857743 7.118329 3.886745 1.757632 0.000000 6.399481 3.785144 5.246009 5.531911 6.596105 3.285269 3.376245 2.207116 2.191832 1.091792 4.661063 2.588318 4.119691 4.604696 2.893281 5.948899 2.940885 3.965554 4.023332 4.829287 6.345712 4.834145 2.912307 2.747233 2.397464 0.000000 6.655511 4.260594 5.082384 5.232177 6.780730 3.193772 2.943228 2.190441 2.176985 1.091878 4.252010 3.304000 2.989723 4.389409 3.528033 6.094221 3.964614 4.070944 4.802445 4.890655 6.295030 5.195923 2.296721 2.419587 3.043792 1.752190 0.000000 9.960980 2.565209 2.069327 3.253715 3.922597 2.163300 2.806551 3.534000 4.215570 4.562407 1.089581 4.384287 3.203119 2.954175 5.686449 2.701084 6.865963 5.995490 8.078877 7.343237 4.141843 8.266863 3.648104 5.002118 4.550487 5.437053 5.062583 0.000000 8.742829 3.309318 2.050904 2.518666 4.139234 2.181511 2.840075 2.843854 4.051354 3.921921 1.085449 3.918750 2.602598 3.717391 4.878543 3.292183 6.138436 4.883311 7.173719 6.120879 3.757205 7.147303 2.442681 4.758391 4.725481 4.889244 4.096541 1.776494 0.000000 6.530900 2.671402 3.982955 4.339410 4.682250 2.922825 3.967387 2.167873 3.516824 2.754440 4.032980 1.093153 5.074088 4.938365 2.140728 4.223162 2.625839 3.409566 4.015797 4.569565 4.730782 4.789882 3.046369 4.509584 3.297725 2.471498 3.678649 4.786751 4.651139 0.000000 6.514361 2.761582 2.635721 2.718727 3.118026 2.776416 4.239655 2.177594 4.359751 3.516033 3.205675 1.091661 5.064605 5.265089 2.132350 2.912050 3.288992 2.750556 4.476192 4.090050 2.993270 4.775045 2.550896 5.402617 4.431536 3.653325 4.213464 4.072806 3.759783 1.750027 0.000000 9.954220 4.110451 4.153224 4.797062 6.273805 2.947630 2.195754 3.785919 3.489190 4.019076 2.743653 5.244797 1.093401 2.703645 6.214858 5.216233 7.223708 6.439280 8.266729 7.582122 6.030874 8.408041 3.630556 3.712147 4.318517 5.098812 3.991902 2.759618 2.288019 5.727924 5.451015 0.000000 8.359355 4.173655 4.267664 4.563615 6.329984 2.772945 2.210020 2.801466 2.817183 2.767499 3.066131 4.323586 1.092675 3.476516 4.972050 5.469705 5.875804 5.147575 6.781358 6.153396 5.839258 6.886378 2.460220 3.023384 3.861585 3.838656 2.416838 3.641413 2.499347 4.914276 4.781735 1.768933 0.000000 9.790217 4.632511 5.410402 6.007977 7.513276 3.509682 2.164690 3.968053 2.727200 3.488289 3.995918 5.489149 1.093557 2.775352 6.308441 6.451921 7.035699 6.716262 8.017160 7.734205 7.249964 8.316474 3.997651 2.442807 3.658585 4.472754 3.282244 4.163651 3.675932 5.803562 6.009322 1.761035 1.764024 0.000000 11.105130 3.116020 4.292219 5.464624 6.100564 2.880976 2.185313 4.333497 3.513251 4.603661 3.006263 5.447655 2.775097 1.094794 6.797775 4.790304 7.693931 7.407397 8.967411 8.717940 6.408580 9.405962 4.748828 3.935798 3.708766 5.459783 5.113839 2.376070 3.447483 5.513841 5.527207 2.526050 3.762444 3.187460 0.000000 11.119195 3.881742 5.584702 6.631178 7.464577 3.531790 2.160259 4.609486 2.836739 4.262343 4.212513 5.833917 2.703807 1.094335 7.041067 6.192006 7.690001 7.791635 8.909977 8.996669 7.661218 9.485021 5.128886 2.800943 3.022849 5.020947 4.669274 3.908144 4.497924 5.757547 6.221681 2.961042 3.744291 2.526337 1.765888 0.000000 10.702101 2.549486 4.795550 5.989827 6.373502 2.851477 2.186756 4.092181 2.791946 4.069271 3.701572 4.949548 3.472099 1.091637 6.330290 5.092498 6.972785 7.234935 8.305720 8.526691 6.807809 8.983792 4.859269 3.298066 2.472790 4.644070 4.832351 3.380325 4.384382 4.676354 5.200351 3.742962 4.351164 3.758356 1.769795 1.767765 0.000000 8.752382 0.964377 3.682063 4.683029 4.827519 1.986350 2.665134 2.652658 2.723541 3.093154 3.204500 2.817155 4.142435 2.992426 4.257119 3.805205 4.875735 5.315751 6.264815 6.613721 5.257446 6.998386 3.659247 3.743412 2.218783 3.331448 4.137682 3.463894 4.093230 2.341253 3.034641 4.623823 4.502691 4.805152 3.537635 3.899444 2.476220 0.000000 9.928189 2.762111 2.143940 3.257559 2.165363 3.457356 4.734431 4.415651 5.679174 5.731683 2.875659 4.298338 5.615791 4.833180 5.612461 1.076472 6.724311 6.021228 7.961819 7.368446 3.225769 8.223074 4.760877 6.694545 5.591992 6.226202 6.509028 2.726728 3.825846 4.465210 3.494786 5.414173 5.877392 6.598875 4.465455 5.917018 4.643249 3.561824 0.000000 4.875047 4.990130 6.072431 6.054754 6.613684 4.969115 5.675190 3.714552 4.716268 3.571573 6.119921 2.747218 6.533465 6.810782 2.152487 6.422157 1.084750 3.389145 2.141687 3.871681 6.385877 3.376179 4.283136 5.384428 4.563979 2.680887 4.098258 6.990672 6.489162 2.388916 3.576125 7.381211 6.127780 7.059121 7.552308 7.417307 6.602954 4.506307 6.784663 0.000000 4.874431 4.976643 3.770564 2.849515 4.311150 4.276774 5.442232 3.137526 5.525976 4.228128 4.303260 2.724024 5.574715 6.801802 2.154670 4.546811 3.388052 1.085005 3.871949 2.140272 3.285559 3.377531 2.529432 6.327270 6.018430 4.449668 4.275738 5.367807 4.164782 3.760163 2.638601 5.938505 4.811602 6.473922 7.016783 7.599409 7.084430 5.317828 5.476043 4.291191 0.000000 2.872796 7.292084 7.839776 7.448211 8.211935 7.038208 7.705421 5.570415 6.720494 5.365565 8.007455 4.696532 8.248897 8.998460 3.416397 8.293556 2.158832 3.870023 1.083050 3.405787 7.691814 2.152269 5.753209 7.201986 6.770608 4.535698 5.457777 8.993160 8.148539 4.699468 5.393289 9.109963 7.600221 8.713935 9.724345 9.532495 8.926173 6.909236 8.840391 2.471473 4.954988 0.000000 2.871264 7.283374 6.226496 5.185345 6.496977 6.568702 7.538136 5.204916 7.315532 5.827147 6.721153 4.683081 7.515149 8.994199 3.417735 6.939982 3.870087 2.156811 3.404756 1.083113 5.395416 2.153972 4.599931 7.936570 7.829035 5.765044 5.596865 7.798102 6.451827 5.525141 4.820983 7.987787 6.587972 8.250774 9.316222 9.678218 9.290437 7.465320 7.878071 4.954772 2.471748 4.297641 0.000000 7.581497 5.518491 3.167113 2.121090 2.162039 5.301739 6.768856 5.081857 7.430314 6.596359 4.519159 4.568196 7.021934 7.671563 4.806043 3.211060 6.065631 4.191663 6.709874 5.058239 1.077392 6.261996 4.668704 8.397870 7.744962 6.985345 6.921874 5.180859 4.626933 5.382477 3.642444 6.910962 6.586516 8.099825 7.454630 8.669586 7.847980 6.201762 4.224768 6.741611 3.331731 7.738623 5.045188 0.000000 9.236676 4.762093 3.112734 3.170335 1.015525 5.201805 6.712526 5.520534 7.462451 7.025294 4.515118 4.875539 7.396886 7.173635 5.668936 2.100914 6.796426 5.672044 7.755359 6.778343 2.136533 7.730287 5.580135 8.524686 7.458599 7.355657 7.679992 4.769705 5.135926 5.255622 3.790342 7.232378 7.324009 8.465985 6.869871 8.260727 7.049970 5.436068 2.582697 7.113851 5.054475 8.673228 7.076786 2.580370 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s5;/rC:-6.0657,-.3079,.4952;2.5879,-.1434,-1.4313;2.1577,1.9557,.3622;1.0983,2.4745,1.0535;1.6167,3.7454,-.6577;2.231,-.4993,-.0848;2.8971,-1.8591,.3407;.6932,-.7507,.0709;1.9081,-2.8692,-.2797;.5126,-2.2966,.0166;2.7592,.6728,.7497;-.1776,-.0121,-.9666;2.916,-2.0261,1.8743;4.3211,-2.0276,-.1955;-1.6485,-.0791,-.6237;2.4719,2.716,-.6718;-2.5316,-.8823,-1.3504;-2.1564,.6541,.4569;-3.8845,-.9607,-1.0173;-3.5027,.5921,.8061;.7873,3.5682,.4134;-4.3526,-.2202,.0607;.4062,-.3889,1.0608;2.0538,-3.876,.1192;2.0744,-2.9296,-1.3617;-.2164,-2.5903,-.7413;.1388,-2.6683,.9727;3.8359,.7716,.6145;2.536,.5477,1.8046;-.0138,-.4474,-1.9559;.122,1.0353,-1.0362;3.6575,-1.3728,2.3423;1.9466,-1.8224,2.3355;3.1893,-3.0559,2.1206;4.9945,-1.2614,.202;4.7151,-3.0025,.1078;4.3546,-1.9758,-1.2854;2.2944,-.8293,-2.0425;3.2593,2.5354,-1.3834;-2.1652,-1.4585,-2.1933;-1.4906,1.2842,1.0373;-4.558,-1.5878,-1.5885;-3.8842,1.1647,1.6426;-.0069,4.2458,.6794;1.6003,4.5138,-1.3214; 0.3934534 0.1502860 0.1209521 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= 1.20D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 8.82D-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= 1186 1186 1186 1186 1186 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52752477367 -1361.58453195510 -0.057007181437 -1361.58449772150 0.000034233602 -1361.58480089451 -0.000303173008 -1361.58482780152 -0.000026907017 -1361.58483134462 -0.000003543095 -1361.58483162049 -0.000000275873 -1361.58483163538 -0.000000014887 -1361.58483163756 -0.000000002181 -1361.58483163764 -0.000000000077 -1361.58483163778 -0.000000000139 -1361.58483163760 0.000000000181 -1361.58483164 12 1.356062467484e+03 -7.171814665041e+03 2.451881600117e+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. PT41077.400S Fri Nov 1 01:15:10 2024 -101.55969 -19.14152 -14.46134 -14.43787 -14.39765 -10.31229 -10.29147 -10.24937 -10.24208 -10.23889 -10.19358 -10.19127 -10.19124 -10.19067 -10.18611 -10.18587 -10.18330 -10.17864 -10.16596 -10.16526 -10.16112 -10.15818 -9.47438 -7.23808 -7.22969 -7.22937 -1.15328 -1.04580 -0.99709 -0.91245 -0.89788 -0.85948 -0.84687 -0.79483 -0.79445 -0.76469 -0.75314 -0.71972 -0.70723 -0.69244 -0.68854 -0.65950 -0.64402 -0.63001 -0.62638 -0.59689 -0.58280 -0.56531 -0.54137 -0.53541 -0.51829 -0.51593 -0.50952 -0.49966 -0.48426 -0.48204 -0.46962 -0.46126 -0.45250 -0.43854 -0.43521 -0.42674 -0.42347 -0.41919 -0.41392 -0.40184 -0.39348 -0.38836 -0.38320 -0.37923 -0.37549 -0.37067 -0.36113 -0.35405 -0.34683 -0.34032 -0.33654 -0.33227 -0.32608 -0.32449 -0.32334 -0.31412 -0.28855 -0.27362 -0.25086 -0.06018 -0.03834 -0.03194 -0.02908 -0.01181 -0.00149 0.00044 0.00314 0.00673 0.01609 0.02057 0.02224 0.02416 0.02942 0.03634 0.03833 0.04069 0.04544 0.04846 0.05334 0.05691 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7.79080 7.81844 7.83439 7.84714 7.86021 7.87175 7.88135 7.89845 7.90314 7.91261 7.93001 7.94962 7.96153 7.97276 8.02009 8.02148 8.03545 8.05718 8.07585 8.11280 8.15731 8.17247 8.18247 8.23002 8.27669 8.28995 8.32895 8.35233 8.37062 8.38508 8.42890 8.45145 8.49680 8.53949 8.62736 8.69542 8.77018 8.78401 8.83045 8.89479 9.27644 9.36745 10.01884 10.16094 10.34390 10.44893 10.47864 10.50279 10.57755 10.61276 10.72397 10.75359 10.94487 10.97080 11.17905 11.22497 11.47627 12.28494 14.54396 14.57032 14.58450 14.92573 15.13817 24.00854 24.32241 24.39936 24.43417 24.46089 24.49081 24.50467 24.53379 24.57691 24.61865 24.95345 24.95564 24.98464 25.10142 25.35752 25.39653 25.77802 26.02969 27.05627 28.08925 36.10181 36.22029 36.30643 50.35253 216.02938 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 -0.335426 -0.800354 -0.319442 -0.461144 -0.776075 0.694252 -0.312685 -0.210387 -0.305447 -0.247515 0.222811 -0.038149 -0.571852 -0.264399 0.811786 0.672236 -0.387510 -0.486299 -0.753359 -0.723749 0.569539 0.936257 0.108579 0.142134 0.156186 0.158699 0.164652 0.178841 0.194089 0.124425 0.195726 0.169798 0.163332 0.159289 0.147522 0.151423 0.152930 0.274390 0.264878 0.155907 0.199734 0.163927 0.159432 0.245378 0.255642 1.00000 12.4852 11.4255 -3.2199 17.2276 -131.2174 -75.9928 -128.0356 17.6923 -1.4286 -5.7217 -19.4688 35.7558 -16.2870 17.6923 -1.4286 -5.7217 204.7201 251.3926 -24.2738 89.8723 51.2680 -14.6372 15.4801 11.4510 -50.9436 -40.2304 -8492.4879 -1815.5644 -778.3520 191.2576 45.6220 294.6647 -201.3172 -58.1061 -5.3566 -1619.5684 -1412.1329 -526.0783 -1.9817 -108.5037 44.1951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-11-01T00:00:00.000 0 Single Point metconazole_cis CONF19 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5848316 RMSD=2.874e-09 Dipole=1.6863519,6.0808498,-2.473638 Quadrupole=-14.6240199,25.0122474,-10.3882274,-12.3610556,3.6599637,-9.1527334 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.8060141353 -3.2280380528 1.5176909942 0 2.2459117835 0.9576024877 -1.8548760101 0 0.9629954913 2.8142993894 -0.2071208856 0 -0.1366034821 2.8333733856 0.6051469274 0 -0.5312562953 3.8928236817 -1.2747064756 0 2.2631684049 0.6959979408 -0.4411777251 0 3.5797974302 -0.0520218808 -0.0163002109 0 1.1075221247 -0.2667170678 -0.0054493226 0 3.2082569434 -1.5085020805 -0.3682233251 0 1.7566704789 -1.677745282 0.1085086716 0 2.1810653353 2.0927099565 0.1847257283 0 -0.1187223119 -0.2487494886 -0.9414668781 0 3.8352574139 0.0665707323 1.5005955331 0 4.8206747846 0.4350428655 -0.7690659493 0 -1.2954909662 -0.9908307157 -0.3495869529 0 0.7293847235 3.4484909785 -1.3425759264 0 -1.6959605129 -2.2358319274 -0.8422192419 0 -2.0014079527 -0.4482831923 0.7322536973 0 -2.7677609792 -2.9296814296 -0.2789820769 0 -3.0745739729 -1.1222552918 1.3087416141 0 -1.0348079199 3.4996240004 -0.0670887625 0 -3.4440215298 -2.3613202098 0.793040335 0 0.7736996276 0.0572515425 0.9828930447 0 3.8972345138 -2.2237877278 0.0876224492 0 3.2733577424 -1.6527707395 -1.4531528754 0 1.2175519137 -2.4181130518 -0.4858124472 0 1.7291704326 -2.0251212219 1.1432895276 0 3.0278783952 2.6969780574 -0.1392421488 0 2.1620570049 2.046543267 1.2690256735 0 0.149197009 -0.6970809084 -1.9017807502 0 -0.4190895632 0.7791840435 -1.1532569346 0 4.1683808823 1.0707688579 1.7765310475 0 2.9536337094 -0.1738616524 2.0996544663 0 4.6290447142 -0.6289141023 1.7870741305 0 5.0302090073 1.4892209901 -0.5607919143 0 5.6936756238 -0.143671827 -0.4520060401 0 4.7137984975 0.317772089 -1.8491108623 0 2.2950322514 0.1281353105 -2.3443601221 0 1.4199550349 3.5757840975 -2.158481021 0 -1.1682511557 -2.6775804414 -1.6807085705 0 -1.7091269967 0.5165217893 1.1334499734 0 -3.0672584514 -3.894271602 -0.6699597789 0 -3.6137682136 -0.6921727641 2.1438654369 0 -2.0350547856 3.7175388875 0.2687564156 0 -1.0124309512 4.4277764581 -1.9913565406