Gaussian 16 GINC-HAMILTON08 APULGAR Optimization metconazole_trans CONF36 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.4338,-2.7035,-.1243;2.2735,1.1027,1.8222;1.6998,2.5922,-.5483;1.3265,3.2436,.5559;.5778,4.3707,-1.144;2.1921,.4051,.5777;3.1705,-.8093,.5838;.7621,-.2172,.5583;2.3969,-1.7999,1.4603;.959,-1.6928,.9706;2.5333,1.3894,-.5461;-.0417,-.0862,-.7431;4.5523,-.4971,1.1522;3.3563,-1.3828,-.8246;-1.3925,-.7373,-.616;1.2371,3.303,-1.5651;-2.3868,-.1493,.1637;-1.6821,-1.9426,-1.2469;-3.6282,-.7441,.3207;-2.9198,-2.555,-1.1032;.6435,4.3069,.1752;-3.884,-1.9496,-.3154;.1905,.2999,1.3338;2.4718,-1.5093,2.5113;2.7977,-2.8122,1.3811;.8103,-2.347,.1084;.2346,-2.0055,1.7223;2.4051,.9486,-1.5319;3.5724,1.7153,-.4581;.5006,-.537,-1.5772;-.1981,.9641,-.9953;5.1876,-1.3806,1.071;5.059,.305,.6095;4.5329,-.2361,2.2125;3.875,-2.3406,-.7591;2.42,-1.5628,-1.3531;3.9702,-.734,-1.4522;3.1976,1.2929,2.0313;1.397,3.0106,-2.5911;-2.1955,.796,.6587;1.5321,2.8281,1.4696;-4.3864,-.2702,.9298;-3.124,-3.4919,-1.6043;.2113,5.0023,.8767;-.933,-2.4181,-1.8686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600384/Gau-1713966.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600384/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metconazole_trans CONF36 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.734 1.4291 0.9664 1.3353 1.4634 1.3241 1.3198 1.0246 1.3236 1.3224 1.5595 1.5596 1.5324 1.5323 1.5264 1.532 1.5448 1.5352 1.0934 1.5227 1.093 1.0916 1.0925 1.0898 1.0875 1.0925 1.5049 1.0922 1.0914 1.0913 1.093 1.0921 1.0911 1.0901 1.0917 1.3937 1.3909 1.0788 1.3855 1.084 1.3884 1.0833 1.3868 1.0819 1.3845 1.0819 1.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.8176 123.9849 105.9851 129.9019 107.4094 118.9125 133.4548 104.6921 109.9364 104.9445 108.2007 105.3442 111.3059 116.8303 100.8878 114.2145 111.3441 112.1018 110.1873 108.0067 105.1243 117.1655 106.3675 111.9986 109.211 106.6874 104.3207 110.0961 111.8772 110.8045 112.8622 106.9295 105.8647 110.1187 111.9242 109.8926 112.6939 106.3848 113.7184 105.3433 107.2529 112.2221 110.1442 107.823 111.1876 110.6139 110.6722 109.3663 107.8946 106.9748 109.4942 112.6348 113.2245 106.6971 106.0297 108.354 109.332 113.7848 111.9758 107.0085 106.7917 107.6024 120.3361 121.5649 118.0911 111.2756 122.2097 126.5144 121.432 119.8338 118.7337 121.3886 119.7799 118.831 119.1092 120.2421 120.6485 119.1361 120.1521 120.7117 110.6321 122.6449 126.7227 119.4866 119.6723 120.8409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 50.4448 163.2844 -71.2992 176.9893 -7.7239 0.7473 176.0341 40.1644 163.4565 -81.8631 -144.5468 -21.2547 93.4257 -0.5107 179.7018 -176.4482 3.7643 -0.7436 179.0628 -175.0572 4.7492 0.0667 179.8431 0.4204 -179.3763 76.3292 -44.1096 -166.7693 -36.252 -156.6908 80.6495 -163.7969 75.7643 -46.8954 -99.8354 135.0768 15.9264 16.2174 -108.8704 131.9792 140.3439 15.2561 -103.8942 -55.4595 -174.9117 64.9532 -176.3567 64.1911 -55.944 62.6086 -56.8435 -176.9786 43.0626 -75.867 165.3792 164.9945 46.0649 -72.6889 -74.6878 166.3826 47.6288 -176.9979 -58.4542 64.9247 69.038 -172.4183 -49.0395 -52.5389 66.0048 -170.6163 -168.5751 -49.0118 73.2794 -57.4905 62.0728 -175.636 65.2638 -175.1729 -52.8817 10.4918 -108.2475 133.6353 138.7548 20.0156 -98.1017 -103.293 137.9678 19.8506 179.6777 57.9568 -60.423 58.1029 -63.618 178.0022 -61.3427 176.9363 58.5566 -33.9118 84.977 -156.5671 84.5351 -156.5761 -38.1202 -155.5795 -36.6906 81.7652 72.1074 -106.854 -165.4477 15.5909 -49.4276 131.611 -178.5379 1.7181 0.459 -179.285 178.5582 -1.6987 -0.4257 179.3173 -0.1189 -179.9464 179.6278 -0.1997 0.0536 179.9144 -179.6918 0.169 179.936 -0.2701 -0.2372 179.5567 -179.9043 0.3023 0.2357 -179.5577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 652 A 630 A 993 652 2002.5208427602 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= 1.17D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.17D-07 NBFU= 628 Berny optimization. local minimum Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00334 0.00373 0.00421 0.00507 0.00567 0.00725 0.01045 0.01137 0.01518 0.01612 0.02018 0.02199 0.02225 0.02233 0.02250 0.02266 0.02274 0.02276 0.02283 0.02477 0.02506 0.02631 0.02731 0.03039 0.03693 0.04005 0.04211 0.04523 0.04666 0.04734 0.04911 0.05057 0.05265 0.05271 0.05421 0.05503 0.05611 0.05723 0.05729 0.05783 0.06307 0.06656 0.07085 0.07286 0.07339 0.08716 0.09520 0.09775 0.09953 0.10372 0.11358 0.12766 0.13321 0.14116 0.14708 0.15741 0.15970 0.15997 0.15998 0.16000 0.16000 0.16003 0.16010 0.16021 0.16061 0.16204 0.16547 0.17380 0.18813 0.19854 0.20965 0.21882 0.22011 0.22974 0.23134 0.23288 0.23687 0.24608 0.25002 0.25276 0.26515 0.28175 0.28525 0.28834 0.29146 0.29370 0.29867 0.30903 0.31878 0.32682 0.33093 0.34460 0.34485 0.34490 0.34521 0.34558 0.34594 0.34637 0.34665 0.34669 0.34732 0.34780 0.34847 0.35013 0.35524 0.35605 0.35610 0.35765 0.35769 0.35895 0.36145 0.36224 0.36727 0.39478 0.43161 0.43287 0.43712 0.47084 0.47590 0.48020 0.49027 0.51088 0.52046 0.54438 0.58592 0.60062 0.61471 0.61929 -4.00063228e-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 3.34303 2.75498 1.82850 2.55809 2.79344 2.52181 2.51452 1.94467 2.52546 2.52166 2.96737 2.95904 2.90203 2.91601 2.89708 2.91494 2.93748 2.91969 2.06388 2.89557 2.06677 2.06504 2.06518 2.06178 2.05330 2.06223 2.85743 2.06499 2.06301 2.06657 2.06892 2.06674 2.06593 2.06216 2.06671 2.64566 2.64073 2.03778 2.63113 2.05092 2.63604 2.04968 2.63015 2.04656 2.62555 2.04663 2.03836 1.91047 2.15719 1.84979 2.27598 1.87203 2.05961 2.34974 1.82910 1.91575 1.82193 1.87125 1.84573 1.95750 2.04531 1.75413 1.98871 1.94634 1.95605 1.92623 1.89036 1.83328 2.03232 1.84783 1.96686 1.90843 1.86975 1.82721 1.90767 1.94820 1.92887 1.97257 1.87910 1.84765 1.91603 1.94948 1.92021 1.96758 1.86345 1.97916 1.83301 1.87180 1.95894 1.91429 1.90246 1.94964 1.92100 1.92160 1.91126 1.88542 1.87302 1.90715 1.95732 1.96585 1.87162 1.85975 1.89731 1.90217 1.97367 1.94879 1.87573 1.87224 1.88720 2.09924 2.11909 2.06463 1.94169 2.13137 2.21009 2.11806 2.08964 2.07549 2.11768 2.08974 2.07577 2.07333 2.10706 2.10280 2.07365 2.10519 2.10434 1.93210 2.13882 2.21227 2.08106 2.08311 2.11901 0.88949 2.86092 -1.24093 3.13191 -0.06495 0.01128 3.09761 0.63830 2.78323 -1.47765 -2.52976 -0.38483 1.63747 -0.00761 -3.14015 -3.12627 0.02437 -0.01131 3.12987 -3.08432 0.05686 0.00087 3.13291 0.00652 -3.13464 1.32414 -0.77086 -2.91752 -0.63183 -2.72682 1.40970 -2.88089 1.30730 -0.83937 -1.73074 2.36319 0.28786 0.29019 -1.89906 2.30880 2.48638 0.29713 -1.77820 -1.00644 -3.08024 1.08546 -3.11057 1.09882 -1.01866 1.03293 -1.04087 3.12484 0.74365 -1.32293 2.88346 2.86200 0.79543 -1.28137 -1.31273 2.90388 0.82708 3.13293 -1.07744 1.06962 1.15571 -3.05466 -0.90760 -0.97337 1.09945 -3.03668 -2.96291 -0.87799 1.25514 -1.02880 1.05612 -3.09394 1.11844 -3.07982 -0.94669 0.17294 -1.89898 2.32065 2.40251 0.33060 -1.73296 -1.80335 2.40792 0.34436 3.12201 0.99493 -1.06638 1.00191 -1.12516 3.09671 -1.09778 3.05833 0.99701 -0.58297 1.48617 -2.71918 1.46916 -2.74488 -0.66705 -2.70686 -0.63772 1.44011 1.25973 -1.85844 -2.89078 0.27424 -0.85618 2.30883 -3.11414 0.02673 0.00475 -3.13756 3.11461 -0.02687 -0.00401 3.13770 -0.00052 -3.13994 -3.14140 0.00237 -0.00094 3.14121 3.14055 -0.00050 3.13962 -0.00465 -0.00414 3.13477 -3.13890 0.00537 0.00214 -3.13677 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00007 -0.00007 -0.00009 -0.00018 0.00006 -0.00003 0.00009 0.00014 0.00011 -0.00009 -0.00004 -0.00007 -0.00003 -0.00001 0.00013 0.00014 -0.00007 -0.00007 0.00005 0.00005 -0.00001 -0.00003 0.00005 0.00005 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00003 0.00004 0.00003 -0.00008 -0.00012 -0.00012 -0.00004 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00016 0.00016 0.00018 0.00018 0.00017 0.00017 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 3.34302 2.75500 1.82850 2.55809 2.79342 2.52181 2.51453 1.94467 2.52546 2.52166 2.96737 2.95906 2.90202 2.91602 2.89708 2.91494 2.93748 2.91969 2.06388 2.89557 2.06677 2.06504 2.06518 2.06178 2.05330 2.06223 2.85742 2.06498 2.06300 2.06657 2.06892 2.06674 2.06593 2.06216 2.06671 2.64566 2.64073 2.03778 2.63113 2.05093 2.63603 2.04968 2.63015 2.04657 2.62555 2.04663 2.03836 1.91046 2.15716 1.84979 2.27600 1.87202 2.05961 2.34974 1.82910 1.91572 1.82196 1.87122 1.84574 1.95752 2.04531 1.75412 1.98872 1.94634 1.95605 1.92623 1.89035 1.83328 2.03233 1.84784 1.96685 1.90842 1.86974 1.82722 1.90766 1.94821 1.92886 1.97258 1.87909 1.84765 1.91603 1.94948 1.92020 1.96759 1.86345 1.97915 1.83302 1.87178 1.95898 1.91428 1.90244 1.94964 1.92101 1.92159 1.91126 1.88541 1.87302 1.90716 1.95733 1.96584 1.87161 1.85976 1.89730 1.90217 1.97369 1.94878 1.87573 1.87224 1.88720 2.09923 2.11910 2.06463 1.94169 2.13138 2.21008 2.11806 2.08964 2.07549 2.11767 2.08974 2.07577 2.07333 2.10705 2.10280 2.07366 2.10518 2.10434 1.93210 2.13882 2.21227 2.08107 2.08311 2.11900 0.88940 2.86084 -1.24100 3.13183 -0.06512 0.01134 3.09758 0.63838 2.78336 -1.47754 -2.52986 -0.38488 1.63740 -0.00764 -3.14017 -3.12614 0.02451 -0.01138 3.12980 -3.08428 0.05690 0.00086 3.13288 0.00657 -3.13459 1.32417 -0.77083 -2.91749 -0.63182 -2.72682 1.40970 -2.88091 1.30728 -0.83938 -1.73073 2.36321 0.28788 0.29019 -1.89906 2.30880 2.48641 0.29717 -1.77816 -1.00653 -3.08036 1.08535 -3.11060 1.09875 -1.01873 1.03286 -1.04097 3.12474 0.74365 -1.32292 2.88348 2.86200 0.79544 -1.28135 -1.31273 2.90389 0.82710 3.13295 -1.07742 1.06963 1.15574 -3.05463 -0.90758 -0.97334 1.09947 -3.03666 -2.96289 -0.87796 1.25517 -1.02879 1.05614 -3.09392 1.11846 -3.07980 -0.94667 0.17294 -1.89896 2.32067 2.40252 0.33061 -1.73294 -1.80336 2.40792 0.34437 3.12197 0.99489 -1.06643 1.00188 -1.12520 3.09666 -1.09780 3.05830 0.99698 -0.58298 1.48616 -2.71919 1.46914 -2.74490 -0.66707 -2.70689 -0.63775 1.44008 1.25989 -1.85828 -2.89060 0.27442 -0.85601 2.30901 -3.11414 0.02674 0.00475 -3.13756 3.11461 -0.02689 -0.00401 3.13768 -0.00052 -3.13993 -3.14141 0.00237 -0.00094 3.14120 3.14056 -0.00049 3.13962 -0.00465 -0.00415 3.13476 -3.13891 0.00537 0.00214 -3.13676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000517 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.768559e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.7691 1.4579 0.9676 1.3537 1.4782 1.3345 1.3306 1.0291 1.3364 1.3344 1.5703 1.5659 1.5357 1.5431 1.5331 1.5425 1.5545 1.545 1.0922 1.5323 1.0937 1.0928 1.0928 1.091 1.0866 1.0913 1.5121 1.0927 1.0917 1.0936 1.0948 1.0937 1.0932 1.0912 1.0937 1.4 1.3974 1.0783 1.3923 1.0853 1.3949 1.0846 1.3918 1.083 1.3894 1.083 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.462 123.5977 105.9849 130.4042 107.2592 118.0068 134.6303 104.7995 109.7642 104.389 107.2146 105.7523 112.1567 117.1874 100.5041 113.9445 111.5169 112.0731 110.3646 108.3098 105.0392 116.4433 105.8728 112.6928 109.3447 107.1288 104.6913 109.3013 111.6238 110.516 113.0199 107.6645 105.8624 109.7805 111.6968 110.02 112.734 106.768 113.3974 105.0237 107.2462 112.2392 109.6807 109.0027 111.7063 110.065 110.0993 109.507 108.0267 107.3159 109.2714 112.146 112.6349 107.2362 106.5557 108.7078 108.9865 113.0828 111.6577 107.4717 107.2712 108.1289 120.2775 121.415 118.2943 111.2508 122.1184 126.6286 121.3559 119.7274 118.9167 121.334 119.7332 118.9328 118.7929 120.7255 120.4815 118.8115 120.6184 120.57 110.7012 122.5451 126.7537 119.236 119.3536 121.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 50.964 163.9185 -71.1003 179.4452 -3.7212 0.6464 177.48 36.5717 159.4671 -84.6632 -144.9448 -22.0494 93.8203 -0.436 -179.9175 -179.1221 1.3964 -0.6481 179.3283 -176.7188 3.2576 0.0496 179.5024 0.3736 -179.6015 75.8675 -44.1669 -167.1616 -36.2011 -156.2355 80.7697 -165.063 74.9026 -48.0922 -99.1643 135.4006 16.4934 16.6267 -108.8083 132.2845 142.4591 17.0241 -101.8831 -57.6648 -176.485 62.1925 -178.2223 62.9575 -58.365 59.1826 -59.6376 179.04 42.6078 -75.7981 165.21 163.9805 45.5746 -73.4173 -75.2139 166.3802 47.3884 179.5035 -61.7326 61.2847 66.2173 -175.0189 -52.0016 -55.7699 62.9939 -173.9888 -169.7622 -50.305 71.9142 -58.946 60.5112 -177.2696 64.0822 -176.4606 -54.2414 9.9087 -108.8034 132.9637 137.6538 18.9418 -99.2912 -103.3246 137.9634 19.7304 178.8779 57.0054 -61.0991 57.4054 -64.4671 177.4284 -62.8984 175.2292 57.1247 -33.4018 85.1515 -155.7976 84.1764 -157.2703 -38.2194 -155.0919 -36.5387 82.5123 72.1774 -106.4807 -165.6294 15.7126 -49.0555 132.2865 -178.4273 1.5314 0.2721 -179.7692 178.4542 -1.5394 -0.2296 179.7768 -0.0299 -179.9055 -179.989 0.1355 -0.0536 179.9779 179.9401 -0.0284 179.8868 -0.2666 -0.2373 179.6093 -179.846 0.3076 0.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0566780586 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.4338,-2.7035,-.1243;2.2735,1.1027,1.8222;1.6998,2.5922,-.5483;1.3265,3.2436,.5559;.5778,4.3707,-1.144;2.1921,.405,.5777;3.1705,-.8093,.5838;.7621,-.2172,.5582;2.3969,-1.7999,1.4603;.959,-1.6929,.9706;2.5333,1.3894,-.5461;-.0417,-.0862,-.7432;4.5523,-.4971,1.1522;3.3563,-1.3828,-.8246;-1.3925,-.7373,-.616;1.2371,3.303,-1.5651;-2.3868,-.1493,.1637;-1.6821,-1.9426,-1.2469;-3.6282,-.7441,.3207;-2.9198,-2.555,-1.1032;.6435,4.3069,.1752;-3.884,-1.9496,-.3154;.1905,.2999,1.3338;2.4718,-1.5093,2.5113;2.7977,-2.8122,1.3811;.8103,-2.347,.1084;.2346,-2.0054,1.7223;2.4051,.9486,-1.5319;3.5724,1.7153,-.4581;.5006,-.537,-1.5772;-.1981,.9641,-.9953;5.1876,-1.3806,1.071;5.059,.305,.6095;4.5329,-.2361,2.2125;3.875,-2.3406,-.7591;2.42,-1.5628,-1.3531;3.9702,-.734,-1.4522;3.1976,1.2929,2.0313;1.397,3.0106,-2.5911;-2.1955,.796,.6587;1.5321,2.828,1.4696;-4.3864,-.2703,.9298;-3.124,-3.4919,-1.6043;.2113,5.0023,.8766;-.933,-2.4181,-1.8686; 0.000000 8.813555 0.000000 8.894534 2.857762 0.000000 9.029566 2.661518 1.335259 0.000000 9.339345 4.727932 2.185639 2.172667 0.000000 8.264971 1.429061 2.508704 2.967657 4.614801 0.000000 8.838765 2.448307 3.874892 4.452789 6.044857 1.559533 0.000000 6.710964 2.371508 3.161697 3.506534 4.896983 1.559589 2.480257 0.000000 8.040401 2.927684 4.879598 5.234546 6.940291 2.383842 1.532263 2.447691 0.000000 6.564220 3.204395 4.606219 4.967458 6.433007 2.464932 2.412635 1.544787 1.522740 0.000000 8.966879 2.399664 1.463361 2.471594 3.615240 1.532377 2.552836 2.633978 3.770340 3.778738 0.000000 6.025631 3.654396 3.200673 3.827117 4.517516 2.641135 3.549966 1.535236 3.706622 2.553440 2.974370 0.000000 10.306318 2.863801 4.535641 4.975358 6.690665 2.591288 1.526403 3.846650 2.537270 3.791338 3.243346 4.986616 0.000000 8.916321 3.788957 4.315204 5.237343 6.397305 2.553133 1.532030 3.162418 2.512991 3.010957 2.905187 3.637942 2.474431 0.000000 4.521044 4.771814 4.544497 4.961259 5.500213 3.947030 4.718698 2.508355 4.449738 2.993403 4.465411 1.504930 6.206877 4.797045 0.000000 9.091491 4.169967 1.324055 2.123625 1.323644 3.728431 5.026606 4.138332 6.044593 5.609402 2.525937 3.714463 5.728411 5.195790 4.913201 0.000000 3.986395 5.102590 4.972214 5.045222 5.561373 4.630824 5.612119 3.174257 5.223959 3.772062 5.203732 2.515100 7.017784 5.956648 1.393657 5.295231 0.000000 3.989348 5.860030 5.699936 6.260860 6.706346 4.883589 5.308812 3.494230 4.897726 3.457670 5.418742 2.528025 6.834672 5.086933 1.390911 6.011571 2.387981 0.000000 2.701355 6.363620 6.346190 6.364509 6.782121 5.938209 6.804144 4.428221 6.222209 4.729229 6.577831 3.798384 8.226394 7.106573 2.424012 6.603545 1.385513 2.771509 0.000000 2.701970 6.993357 6.938428 7.376131 7.758831 6.141511 6.556314 4.667126 5.950583 4.482142 6.753134 3.808941 8.071809 6.390693 2.423609 7.197840 2.770648 1.388390 2.410088 0.000000 9.282750 3.954218 2.139946 1.319813 1.322358 4.217111 5.720838 4.541808 6.482144 6.060433 3.550101 4.539995 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7.382158 8.345497 5.522874 4.796116 9.690918 9.544008 9.062290 8.748769 7.324050 8.726492 7.893723 7.565814 2.470519 6.585480 0.000000 2.872776 7.926157 7.819292 8.246845 8.601793 6.969176 7.214969 5.555034 6.582369 5.196042 7.576819 4.695016 8.728896 6.873929 3.415327 8.059347 3.869761 2.158168 3.406036 1.083030 8.687356 2.152655 5.889160 7.287519 6.709127 4.460719 5.037614 7.140965 8.602926 4.701371 5.392342 9.021146 9.310249 9.197966 7.185927 5.870993 7.605511 8.773840 8.035296 4.955011 8.317080 4.297934 0.000000 9.358667 4.521231 3.193191 2.116206 2.160251 5.009377 6.551870 5.141201 7.125827 6.622290 4.557831 5.193948 7.093920 7.355290 5.934696 3.168227 5.556142 7.306480 6.660725 8.193041 1.078652 7.895470 4.554736 7.030941 8.207874 7.292812 6.892552 5.221479 4.946253 5.946599 4.309496 8.179704 6.921981 6.941578 8.403296 7.282458 7.304135 4.969665 4.192457 4.581601 2.640203 6.715567 9.241830 0.000000 4.874558 6.053327 5.786594 6.459705 6.912223 4.870434 5.048761 3.701928 4.769738 3.519742 5.328172 2.745883 6.562225 4.527844 2.152363 6.111289 3.388732 1.084644 3.871822 2.141545 7.076566 3.376181 4.380245 5.651906 4.983425 2.657559 3.862860 4.784612 6.304965 2.392619 3.584135 6.888644 7.023636 7.170877 4.957949 3.479610 5.172451 6.809680 6.001234 4.291731 6.578306 4.954792 2.471330 7.825349 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:6.1825,.0487,-.3311;-2.6206,-.299,-1.6047;-2.5231,1.7293,.4347;-2.4551,2.2392,-.8175;-2.1602,3.8985,.5848;-2.1169,-.6512,-.2827;-2.442,-2.1561,.0258;-.5596,-.5735,-.4263;-1.3793,-2.8578,-.8457;-.0992,-2.0445,-.6276;-2.7772,.3021,.724;.2018,.1386,.7141;-3.8669,-2.5754,-.3541;-2.2198,-2.4891,1.5154;1.6957,.1283,.4808;-2.3462,2.7615,1.2619;2.2606,.9365,-.5131;2.5431,-.6991,1.2226;3.6291,.9206,-.7688;3.9171,-.7307,.9843;-2.2276,3.545,-.7002;4.4424,.0804,-.014;-.3718,-.0072,-1.341;-1.6864,-2.8154,-1.8945;-1.2679,-3.9107,-.5751;.4192,-2.3956,.268;.6052,-2.1369,-1.4557;-2.4106,.1502,1.7356;-3.8587,.1572,.7125;-.0215,-.3407,1.6704;-.1213,1.1787,.7887;-4.0073,-3.6335,-.1162;-4.6244,-2.0144,.2027;-4.0663,-2.4674,-1.424;-2.2783,-3.5724,1.6503;-1.2457,-2.165,1.8856;-2.9907,-2.0409,2.1486;-3.5484,-.5639,-1.6773;-2.3513,2.6445,2.3338;1.6245,1.5908,-1.1006;-2.5296,1.5866,-1.6097;4.0554,1.5513,-1.5392;4.5633,-1.3761,1.5664;-2.1183,4.194,-1.5548;2.1308,-1.3322,2.0008; 0.3816321 0.1463325 0.1175152 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. 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= 1.23D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.59D-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= 646 643 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 -6.27224143e+00 1.27895005e+00 1.17479448e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013438705 -0.006617845 0.001603212 0.000486660 0.007305074 0.011479468 0.005147725 -0.009363739 -0.004855198 0.001186117 -0.000260244 0.016845042 -0.007242831 0.010582974 -0.008084930 -0.000498244 -0.003948652 -0.009088675 0.003440911 -0.001004506 0.000097685 -0.003420334 0.001653786 0.001608794 0.000774531 -0.004457649 0.003917103 -0.003259084 -0.004552344 0.001602441 0.004953672 -0.003303917 -0.003461462 0.000180816 0.002375102 -0.004214394 0.004085519 0.001068203 0.002067512 0.000910910 -0.002678320 -0.006093269 0.000851390 0.001233466 -0.001300175 0.002302659 -0.003232710 -0.015875814 0.000679485 0.004359719 0.002152282 0.003195818 -0.002173715 -0.002880921 -0.002931817 0.003130960 0.003174737 0.000034507 -0.004381529 -0.002950051 -0.006749470 0.010826619 0.008908208 0.006888196 0.003222225 -0.000721398 0.001404600 0.000419815 0.000037616 0.000000914 0.001532530 0.000350652 0.000687057 -0.000833640 -0.000526077 -0.000109018 0.000147672 -0.000488498 -0.000873781 -0.000028759 0.000713575 -0.001160554 0.000190622 0.000689031 -0.000465339 0.000024687 0.001482550 0.000759814 -0.000232683 -0.000031364 0.000500712 0.001289055 0.000382317 0.000510076 -0.001660799 -0.000253359 0.000296306 0.000999875 -0.001094073 -0.001225724 0.001014710 0.001292043 0.000771576 -0.001357325 0.000552233 -0.000976495 -0.000001992 0.000360629 0.000895326 0.001258394 -0.000409251 0.001330996 -0.000322162 0.000674719 0.000125721 -0.000301610 0.000224281 0.000522648 0.000781450 0.000564572 0.000522452 -0.001484217 0.001218351 -0.001141179 -0.000029113 0.000370410 -0.000733097 -0.000880033 -0.000171298 -0.000100624 0.000152779 0.000495846 0.000879179 -0.000462212 -0.000365102 0.016845042 0.003962409 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.50813835208 -1361.50814022462 -0.000001872543 -1361.50814023490 -0.000000010284 -1361.50814024686 -0.000000011954 -1361.50814024703 -0.000000000176 -1361.50814024720 -0.000000000166 -1361.50814024716 0.000000000039 -1361.50814024728 -0.000000000116 -1361.50814025 8 1.356324108525e+03 -7.154219381274e+03 2.441938716015e+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) PT124091.900S 2024-12-23T23:23:15.000 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 0.333516 -0.290811 0.177994 -0.112063 -0.173888 0.759515 0.361588 0.224191 -0.659597 -0.613076 -0.741029 -0.953594 -0.494929 -0.690296 0.877162 0.052546 -0.729051 -0.173794 -0.776088 -0.652322 0.042617 0.745822 0.175306 0.169547 0.173043 0.182380 0.170549 0.221534 0.250129 0.164707 0.180921 0.173833 0.167023 0.165814 0.171352 0.167121 0.160945 0.283839 0.217517 0.159728 0.410784 0.175904 0.174914 0.217582 0.151114 1.00000 -101.56198 -19.15805 -14.47333 -14.45912 -14.36606 -10.30048 -10.29857 -10.26433 -10.25536 -10.24489 -10.20019 -10.19664 -10.19373 -10.19309 -10.19187 -10.18924 -10.18867 -10.18438 -10.16824 -10.16784 -10.16695 -10.16685 -9.47654 -7.24096 -7.23147 -7.23115 -1.16954 -1.06019 -0.97579 -0.93283 -0.90155 -0.86731 -0.85064 -0.80063 -0.79457 -0.76753 -0.75932 -0.71855 -0.71581 -0.69737 -0.69104 -0.68700 -0.64875 -0.63236 -0.62581 -0.59856 -0.57779 -0.56426 -0.55579 -0.54473 -0.52742 -0.51817 -0.50465 -0.49466 -0.48996 -0.48819 -0.47924 -0.46939 -0.46733 -0.44854 -0.44049 -0.43179 -0.42890 -0.42442 -0.41312 -0.40514 -0.39564 -0.38976 -0.38831 -0.37895 -0.37134 -0.36547 -0.36223 -0.35612 -0.35195 -0.34608 -0.34197 -0.33426 -0.32880 -0.32593 -0.32543 -0.32444 -0.30726 -0.27489 -0.25338 -0.07524 -0.03356 -0.02995 -0.02019 -0.01104 -0.00032 0.00297 0.00409 0.00735 0.01931 0.02091 0.02495 0.02657 0.03050 0.03550 0.04098 0.04356 0.04633 0.04839 0.04996 0.05550 0.05645 0.06228 0.06736 0.06799 0.07031 0.07390 0.07635 0.08384 0.08631 0.09129 0.09450 0.09849 0.10295 0.10503 0.10698 0.10744 0.11263 0.11498 0.11667 0.11898 0.12400 0.12729 0.12852 0.13136 0.13215 0.13534 0.13829 0.14273 0.14611 0.14651 0.14892 0.15538 0.15871 0.15966 0.16260 0.16766 0.16821 0.17086 0.17626 0.17796 0.17903 0.18116 0.18318 0.18544 0.18741 0.18839 0.19329 0.19748 0.19843 0.20090 0.20540 0.20826 0.21203 0.21344 0.21437 0.21693 0.21860 0.22147 0.22592 0.22659 0.22925 0.23027 0.23183 0.23719 0.24113 0.24360 0.24582 0.24845 0.24972 0.25214 0.25482 0.25698 0.25913 0.26397 0.26676 0.27223 0.27334 0.27645 0.28107 0.28281 0.28752 0.29074 0.29481 0.29761 0.29971 0.30368 0.30634 0.30998 0.31281 0.31610 0.32109 0.32658 0.32751 0.33013 0.33455 0.34157 0.34468 0.34859 0.35029 0.35912 0.36354 0.37416 0.38227 0.38739 0.39218 0.39315 0.39633 0.40727 0.41487 0.41817 0.42263 0.43045 0.43720 0.43955 0.44805 0.45418 0.45786 0.46205 0.47228 0.48238 0.48478 0.48996 0.50087 0.51509 0.51604 0.52499 0.52650 0.53399 0.53834 0.54904 0.55442 0.55945 0.56282 0.56469 0.57009 0.58061 0.58255 0.58678 0.59625 0.60342 0.60482 0.60633 0.61206 0.61756 0.62348 0.63257 0.63519 0.64012 0.64452 0.65332 0.65881 0.66151 0.66274 0.67109 0.67259 0.68056 0.68225 0.68808 0.69135 0.69417 0.70234 0.70638 0.71001 0.71303 0.71889 0.72187 0.72571 0.72827 0.73439 0.73692 0.74510 0.75190 0.75278 0.76183 0.76664 0.77283 0.77624 0.78194 0.79141 0.79493 0.80289 0.80992 0.81310 0.82665 0.82765 0.83121 0.84003 0.84377 0.84826 0.85641 0.86313 0.86796 0.87141 0.87484 0.87837 0.88547 0.89834 0.90847 0.90915 0.91210 0.92218 0.92834 0.93269 0.94140 0.94861 0.95374 0.95938 0.96920 0.98700 0.99185 1.01091 1.02530 1.03244 1.04557 1.04916 1.06080 1.06390 1.07212 1.08423 1.09229 1.09852 1.10317 1.11493 1.12288 1.13657 1.14692 1.14804 1.17019 1.17511 1.18027 1.19181 1.20200 1.20591 1.22073 1.22512 1.24152 1.26173 1.27358 1.27894 1.29589 1.30560 1.31297 1.31481 1.32240 1.33774 1.34679 1.35050 1.38126 1.39503 1.41337 1.41852 1.43893 1.44946 1.45380 1.46751 1.48299 1.48420 1.49144 1.50127 1.50547 1.51140 1.52425 1.53330 1.54241 1.54920 1.55628 1.55972 1.57116 1.57790 1.58162 1.59279 1.59984 1.61009 1.61563 1.61601 1.62373 1.62696 1.63471 1.64158 1.64647 1.65736 1.66384 1.66541 1.67259 1.67407 1.68685 1.68975 1.70120 1.70251 1.71558 1.72432 1.72858 1.73666 1.74349 1.74669 1.75270 1.76217 1.76668 1.77409 1.78146 1.79586 1.79688 1.80715 1.81419 1.82168 1.82799 1.83303 1.85006 1.85836 1.86980 1.87765 1.88799 1.89392 1.90861 1.92357 1.92551 1.92834 1.93956 1.94294 1.95562 1.95813 1.97131 1.97682 1.99056 2.00110 2.00636 2.01589 2.03000 2.03933 2.05132 2.06354 2.07391 2.07429 2.08351 2.09581 2.10660 2.11099 2.11805 2.13423 2.15011 2.16883 2.17061 2.19497 2.20203 2.21269 2.22057 2.23802 2.26165 2.26503 2.27110 2.27683 2.28583 2.29223 2.29706 2.31793 2.32500 2.33506 2.35082 2.36141 2.37282 2.39395 2.40340 2.40894 2.41629 2.42487 2.43050 2.43530 2.44762 2.46806 2.47363 2.47993 2.50326 2.51750 2.52243 2.53409 2.53695 2.54210 2.54799 2.57407 2.58127 2.58754 2.58917 2.60759 2.61603 2.62366 2.62754 2.63160 2.64013 2.64105 2.65644 2.66945 2.68176 2.68370 2.69633 2.70143 2.71455 2.72284 2.72659 2.73162 2.73761 2.75003 2.76213 2.76424 2.76764 2.78074 2.80529 2.80829 2.81743 2.82539 2.83477 2.83811 2.85179 2.86443 2.86966 2.88361 2.89144 2.90772 2.91090 2.91626 2.92765 2.93372 2.93525 2.93837 2.95225 2.98150 3.00856 3.02456 3.02825 3.03498 3.06389 3.08159 3.09384 3.09804 3.10750 3.12415 3.13960 3.14640 3.16196 3.17876 3.20179 3.22557 3.22925 3.27510 3.28338 3.29214 3.31738 3.32523 3.37159 3.38584 3.44286 3.47325 3.49326 3.49556 3.51027 3.60257 3.61588 3.65483 3.66481 3.68582 3.70923 3.75350 3.76447 3.78866 3.79130 3.80258 3.81085 3.82459 3.83395 3.85320 3.87053 3.87757 3.89561 3.92559 3.97704 3.99022 4.04687 4.07985 4.11749 4.14788 4.15139 4.16064 4.23735 4.27624 4.33557 4.35128 4.37448 4.44074 4.45833 4.74317 4.82099 4.83459 5.11492 5.24494 5.43346 5.44650 5.64844 9.77219 23.56765 23.74427 23.78699 23.86641 23.87613 23.89008 23.90725 23.91826 23.95182 23.95820 23.96319 23.97602 24.00202 24.00725 24.06554 24.08992 24.17009 25.82701 26.11108 26.59198 35.45194 35.48597 35.63762 49.97501 215.76388 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 0.341587 -0.304635 0.176364 -0.139847 -0.178691 0.737204 0.363506 0.197874 -0.636267 -0.610028 -0.655054 -0.910614 -0.497820 -0.688045 0.835764 0.041519 -0.678387 -0.202708 -0.843937 -0.657849 0.034807 0.761213 0.178130 0.170495 0.173771 0.181838 0.170852 0.223267 0.250069 0.164108 0.185791 0.174261 0.166918 0.162680 0.171815 0.167179 0.160601 0.282964 0.220793 0.163384 0.412384 0.178759 0.177675 0.222152 0.154158 1.00000 -6.21653731e+00 1.35271740e+00 1.78087404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.8009 3.4383 0.4527 16.1770 -115.8520 -121.1397 -123.3045 -9.9783 2.6531 -12.7079 4.2467 -1.0410 -3.2057 -9.9783 2.6531 -12.7079 -272.4294 -1.8503 1.9536 -43.7170 13.6821 -5.2876 -35.2168 30.0689 -41.6771 -2.5038 -8392.6084 -3079.2492 -763.1494 -91.6827 103.5691 -10.1241 -217.8862 0.1068 -8.0828 -1762.4575 -1375.5681 -550.2490 -79.8957 81.2429 -80.8730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5081402 4.771E-9 7.654E-6 -2.6129798,8.333929,-5.7209492,4.353671,-2.9376359,8.6154403 C01 [X(C17H23Cl1N3O1)] 5.0043349 3.932141 0.0423648 0.000000365 0.000019122 -0.000000858 0.000006059 0.000011609 0.000004809 0.000011794 -0.000016350 -0.000014033 0.000016319 0.000000240 -0.000003677 0.000017099 0.000000018 -0.000014427 -0.000004510 -0.000009474 -0.000012710 0.000002249 -0.000000982 0.000012104 -0.000003712 0.000001034 -0.000001675 -0.000008277 -0.000000904 0.000003070 -0.000008543 0.000004770 0.000009628 -0.000006946 0.000001862 0.000006403 0.000001717 -0.000001802 0.000000916 -0.000004567 -0.000009719 0.000006560 -0.000004793 -0.000010474 0.000006636 0.000001328 0.000002777 -0.000002300 0.000008570 -0.000008283 -0.000011514 -0.000001089 0.000009900 -0.000004197 -0.000004310 -0.000000498 0.000004637 0.000001778 0.000012894 -0.000005178 0.000000070 0.000009692 0.000003233 0.000008523 0.000001488 -0.000013231 -0.000015213 0.000006843 0.000001444 -0.000002722 0.000007098 -0.000002374 -0.000007541 0.000005562 0.000006907 -0.000008958 -0.000000294 0.000013387 -0.000006310 0.000001101 0.000006811 -0.000008167 0.000007273 0.000004861 0.000006803 -0.000007333 -0.000004074 0.000006697 -0.000007167 -0.000002825 -0.000001495 -0.000003257 0.000000118 0.000003260 -0.000001889 -0.000002435 -0.000004054 -0.000006525 0.000009055 0.000002545 -0.000010062 0.000005592 -0.000005244 -0.000000319 0.000005486 -0.000005465 -0.000010671 0.000012722 0.000001176 -0.000008615 0.000006492 0.000000322 -0.000012771 0.000007375 0.000004353 -0.000003237 -0.000001195 0.000011542 -0.000010732 -0.000010273 0.000001373 0.000010314 -0.000007196 -0.000000046 0.000002740 -0.000010545 -0.000001794 0.000017733 -0.000006291 -0.000006765 0.000004456 0.000005484 0.000010894 0.000004655 -0.000017790 -0.000004313 -0.000001823 0.000005068 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.4841,-2.6575,-.1524;2.3307,1.1155,1.8303;1.6928,2.589,-.5581;1.2262,3.1819,.5658;.4719,4.3285,-1.1439;2.2306,.3989,.5647;3.2057,-.8319,.5728;.7854,-.2037,.5719;2.4222,-1.8056,1.478;.9674,-1.6831,1.0129;2.5686,1.3982,-.5514;-.0235,-.0672,-.7374;4.5982,-.5189,1.1326;3.3742,-1.4296,-.8392;-1.3885,-.7073,-.6208;1.2227,3.3112,-1.577;-2.3861,-.106,.1559;-1.6819,-1.9177,-1.2545;-3.6401,-.6923,.3051;-2.9315,-2.5228,-1.1198;.4872,4.2213,.1861;-3.8957,-1.9007,-.3364;.239,.3399,1.3457;2.5195,-1.488,2.52;2.8101,-2.8245,1.4043;.7891,-2.3469,.1633;.2521,-1.9641,1.7874;2.459,.9624,-1.5407;3.594,1.7513,-.4303;.524,-.5237,-1.5656;-.1647,.9871,-.983;5.2082,-1.4263,1.111;5.1212,.2378,.5388;4.5683,-.1881,2.1746;3.9062,-2.3815,-.7614;2.4231,-1.6255,-1.3372;3.9686,-.7773,-1.4853;3.2605,1.3025,2.0222;1.4393,3.063,-2.6038;-2.1845,.8363,.6554;1.4493,2.7456,1.4707;-4.4049,-.2174,.9071;-3.1466,-3.4609,-1.6165;-.015,4.8647,.8913;-.9274,-2.4021,-1.8648; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization metconazole_trans CONF36 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.4841,-2.6575,-.1524;2.3307,1.1155,1.8303;1.6928,2.589,-.5581;1.2262,3.182,.5658;.4719,4.3285,-1.1439;2.2306,.3989,.5647;3.2057,-.8319,.5728;.7854,-.2037,.5719;2.4222,-1.8056,1.478;.9674,-1.6831,1.0129;2.5686,1.3982,-.5514;-.0235,-.0672,-.7374;4.5982,-.5189,1.1326;3.3742,-1.4296,-.8392;-1.3885,-.7073,-.6208;1.2227,3.3112,-1.577;-2.3861,-.106,.1559;-1.6819,-1.9177,-1.2545;-3.6401,-.6923,.3051;-2.9315,-2.5228,-1.1198;.4872,4.2213,.1861;-3.8957,-1.9007,-.3364;.239,.3399,1.3457;2.5195,-1.488,2.52;2.8101,-2.8245,1.4043;.7891,-2.3469,.1633;.2521,-1.9641,1.7874;2.459,.9624,-1.5407;3.594,1.7513,-.4303;.524,-.5237,-1.5656;-.1647,.9871,-.983;5.2082,-1.4263,1.111;5.1212,.2378,.5388;4.5683,-.1881,2.1746;3.9062,-2.3815,-.7614;2.4231,-1.6255,-1.3372;3.9686,-.7773,-1.4853;3.2605,1.3025,2.0222;1.4393,3.063,-2.6038;-2.1845,.8363,.6554;1.4493,2.7456,1.4707;-4.4049,-.2174,.9071;-3.1466,-3.4609,-1.6165;-.015,4.8647,.8913;-.9274,-2.4021,-1.8648; Optimization metconazole_trans CONF36 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.7691 1.4579 0.9676 1.3537 1.4782 1.3345 1.3306 1.0291 1.3364 1.3344 1.5703 1.5659 1.5357 1.5431 1.5331 1.5425 1.5545 1.545 1.0922 1.5323 1.0937 1.0928 1.0928 1.091 1.0866 1.0913 1.5121 1.0927 1.0917 1.0936 1.0948 1.0937 1.0932 1.0912 1.0937 1.4 1.3974 1.0783 1.3923 1.0853 1.3949 1.0846 1.3918 1.083 1.3894 1.083 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.462 123.5977 105.9849 130.4042 107.2592 118.0068 134.6303 104.7995 109.7642 104.389 107.2146 105.7523 112.1567 117.1874 100.5041 113.9445 111.5169 112.0731 110.3646 108.3098 105.0392 116.4433 105.8728 112.6928 109.3447 107.1288 104.6913 109.3013 111.6238 110.516 113.0199 107.6645 105.8624 109.7805 111.6968 110.02 112.734 106.768 113.3974 105.0237 107.2462 112.2392 109.6807 109.0027 111.7063 110.065 110.0993 109.507 108.0267 107.3159 109.2714 112.146 112.6349 107.2362 106.5557 108.7078 108.9865 113.0828 111.6577 107.4717 107.2712 108.1289 120.2775 121.415 118.2943 111.2508 122.1184 126.6286 121.3559 119.7274 118.9167 121.334 119.7332 118.9328 118.7929 120.7255 120.4815 118.8115 120.6184 120.57 110.7012 122.5451 126.7537 119.236 119.3536 121.4102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 50.964 163.9185 -71.1003 179.4452 -3.7212 0.6464 177.48 36.5717 159.4671 -84.6632 -144.9448 -22.0494 93.8203 -0.436 -179.9175 -179.1221 1.3964 -0.6481 179.3283 -176.7188 3.2576 0.0496 179.5024 0.3736 -179.6015 75.8675 -44.1669 -167.1616 -36.2011 -156.2355 80.7697 -165.063 74.9026 -48.0922 -99.1643 135.4006 16.4934 16.6267 -108.8083 132.2845 142.4591 17.0241 -101.8831 -57.6648 -176.485 62.1925 -178.2223 62.9575 -58.365 59.1826 -59.6376 179.04 42.6078 -75.7981 165.21 163.9805 45.5746 -73.4173 -75.2139 166.3802 47.3884 179.5035 -61.7326 61.2847 66.2173 -175.0189 -52.0016 -55.7699 62.9939 -173.9888 -169.7622 -50.305 71.9142 -58.946 60.5112 -177.2696 64.0822 -176.4606 -54.2414 9.9087 -108.8034 132.9637 137.6538 18.9418 -99.2912 -103.3246 137.9634 19.7304 178.8779 57.0054 -61.0991 57.4054 -64.4671 177.4284 -62.8984 175.2292 57.1247 -33.4018 85.1515 -155.7976 84.1764 -157.2703 -38.2194 -155.0919 -36.5387 82.5123 72.1774 -106.4807 -165.6294 15.7126 -49.0555 132.2865 -178.4273 1.5314 0.2721 -179.7692 178.4542 -1.5394 -0.2296 179.7768 -0.0299 -179.9055 -179.989 0.1355 -0.0536 179.9779 179.9401 -0.0284 179.8868 -0.2666 -0.2373 179.6093 -179.846 0.3076 0.1225 -179.7239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00180 0.00221 0.00315 0.00376 0.00453 0.00550 0.00653 0.00764 0.00826 0.01171 0.01614 0.01709 0.01743 0.01842 0.02035 0.02155 0.02222 0.02352 0.02399 0.02576 0.02651 0.02868 0.02895 0.03000 0.03842 0.03897 0.03958 0.04069 0.04224 0.04326 0.04460 0.04508 0.04604 0.04678 0.04747 0.04888 0.04958 0.05181 0.05358 0.05480 0.05585 0.05992 0.06398 0.06445 0.06838 0.07333 0.07683 0.08296 0.08423 0.09106 0.09569 0.09879 0.10537 0.10788 0.11291 0.11458 0.11571 0.11806 0.11956 0.12150 0.12409 0.12659 0.13263 0.14045 0.14661 0.15155 0.15159 0.15342 0.16077 0.17190 0.17762 0.18070 0.19212 0.19496 0.20098 0.20397 0.20542 0.21352 0.21653 0.22751 0.23422 0.24918 0.24985 0.25206 0.25936 0.26225 0.27273 0.27502 0.27740 0.28588 0.29475 0.29686 0.31353 0.31986 0.32838 0.33022 0.33057 0.33138 0.33177 0.33255 0.33278 0.33632 0.33734 0.33907 0.34024 0.34061 0.34141 0.34896 0.35371 0.35641 0.35727 0.35945 0.36129 0.36602 0.37351 0.37419 0.37699 0.40497 0.41371 0.41553 0.41973 0.46188 0.46393 0.46848 0.49593 0.50299 0.51389 0.57680 0.58695 Angle between quadratic step and forces= 74.82 degrees. 1 2 0.00028251 0.00000006 0.00000004 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 3.34303 2.75498 1.82850 2.55809 2.79344 2.52181 2.51452 1.94467 2.52546 2.52166 2.96737 2.95904 2.90203 2.91601 2.89708 2.91494 2.93748 2.91969 2.06388 2.89557 2.06677 2.06504 2.06518 2.06178 2.05330 2.06223 2.85743 2.06499 2.06301 2.06657 2.06892 2.06674 2.06593 2.06216 2.06671 2.64566 2.64073 2.03778 2.63113 2.05092 2.63604 2.04968 2.63015 2.04656 2.62555 2.04663 2.03836 1.91047 2.15719 1.84979 2.27598 1.87203 2.05961 2.34974 1.82910 1.91575 1.82193 1.87125 1.84573 1.95750 2.04531 1.75413 1.98871 1.94634 1.95605 1.92623 1.89036 1.83328 2.03232 1.84783 1.96686 1.90843 1.86975 1.82721 1.90767 1.94820 1.92887 1.97257 1.87910 1.84765 1.91603 1.94948 1.92021 1.96758 1.86345 1.97916 1.83301 1.87180 1.95894 1.91429 1.90246 1.94964 1.92100 1.92160 1.91126 1.88542 1.87302 1.90715 1.95732 1.96585 1.87162 1.85975 1.89731 1.90217 1.97367 1.94879 1.87573 1.87224 1.88720 2.09924 2.11909 2.06463 1.94169 2.13137 2.21009 2.11806 2.08964 2.07549 2.11768 2.08974 2.07577 2.07333 2.10706 2.10280 2.07365 2.10519 2.10434 1.93210 2.13882 2.21227 2.08106 2.08311 2.11901 0.88949 2.86092 -1.24093 3.13191 -0.06495 0.01128 3.09761 0.63830 2.78323 -1.47765 -2.52976 -0.38483 1.63747 -0.00761 -3.14015 -3.12627 0.02437 -0.01131 3.12987 -3.08432 0.05686 0.00087 3.13291 0.00652 -3.13464 1.32414 -0.77086 -2.91752 -0.63183 -2.72682 1.40970 -2.88089 1.30730 -0.83937 -1.73074 2.36319 0.28786 0.29019 -1.89906 2.30880 2.48638 0.29713 -1.77820 -1.00644 -3.08024 1.08546 -3.11057 1.09882 -1.01866 1.03293 -1.04087 3.12484 0.74365 -1.32293 2.88346 2.86200 0.79543 -1.28137 -1.31273 2.90388 0.82708 3.13293 -1.07744 1.06962 1.15571 -3.05466 -0.90760 -0.97337 1.09945 -3.03668 -2.96291 -0.87799 1.25514 -1.02880 1.05612 -3.09394 1.11844 -3.07982 -0.94669 0.17294 -1.89898 2.32065 2.40251 0.33060 -1.73296 -1.80335 2.40792 0.34436 3.12201 0.99493 -1.06638 1.00191 -1.12516 3.09671 -1.09778 3.05833 0.99701 -0.58297 1.48617 -2.71918 1.46916 -2.74488 -0.66705 -2.70686 -0.63772 1.44011 1.25973 -1.85844 -2.89078 0.27424 -0.85618 2.30883 -3.11414 0.02673 0.00475 -3.13756 3.11461 -0.02687 -0.00401 3.13770 -0.00052 -3.13994 -3.14140 0.00237 -0.00094 3.14121 3.14055 -0.00050 3.13962 -0.00465 -0.00414 3.13477 -3.13890 0.00537 0.00214 -3.13677 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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2.06300 2.06657 2.06892 2.06674 2.06593 2.06215 2.06671 2.64566 2.64073 2.03778 2.63112 2.05093 2.63602 2.04968 2.63015 2.04657 2.62556 2.04663 2.03836 1.91045 2.15715 1.84979 2.27601 1.87202 2.05961 2.34974 1.82910 1.91571 1.82195 1.87119 1.84574 1.95755 2.04531 1.75411 1.98873 1.94633 1.95604 1.92624 1.89035 1.83327 2.03232 1.84785 1.96686 1.90844 1.86973 1.82722 1.90764 1.94822 1.92885 1.97258 1.87910 1.84765 1.91602 1.94949 1.92020 1.96760 1.86345 1.97915 1.83302 1.87180 1.95899 1.91428 1.90242 1.94963 1.92102 1.92158 1.91126 1.88541 1.87303 1.90715 1.95733 1.96584 1.87161 1.85976 1.89730 1.90217 1.97369 1.94877 1.87573 1.87224 1.88720 2.09921 2.11911 2.06463 1.94169 2.13137 2.21008 2.11806 2.08963 2.07550 2.11767 2.08975 2.07577 2.07333 2.10705 2.10280 2.07367 2.10518 2.10434 1.93210 2.13882 2.21227 2.08107 2.08312 2.11899 0.88934 2.86077 -1.24109 3.13181 -0.06520 0.01131 3.09749 0.63848 2.78347 -1.47744 -2.52975 -0.38476 1.63751 -0.00762 -3.14018 -3.12613 0.02450 -0.01136 3.12982 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001626 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.555257e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.7691 1.4579 0.9676 1.3537 1.4782 1.3345 1.3306 1.0291 1.3364 1.3344 1.5703 1.5659 1.5357 1.5431 1.5331 1.5425 1.5545 1.545 1.0922 1.5323 1.0937 1.0928 1.0928 1.091 1.0866 1.0913 1.5121 1.0927 1.0917 1.0936 1.0948 1.0937 1.0932 1.0912 1.0937 1.4 1.3974 1.0783 1.3923 1.0853 1.3949 1.0846 1.3918 1.083 1.3894 1.083 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 109.462 123.5977 105.9849 130.4042 107.2592 118.0068 134.6303 104.7995 109.7642 104.389 107.2146 105.7523 112.1567 117.1874 100.5041 113.9445 111.5169 112.0731 110.3646 108.3098 105.0392 116.4433 105.8728 112.6928 109.3447 107.1288 104.6913 109.3013 111.6238 110.516 113.0199 107.6645 105.8624 109.7805 111.6968 110.02 112.734 106.768 113.3974 105.0237 107.2462 112.2392 109.6807 109.0027 111.7063 110.065 110.0993 109.507 108.0267 107.3159 109.2714 112.146 112.6349 107.2362 106.5557 108.7078 108.9865 113.0828 111.6577 107.4717 107.2712 108.1289 120.2775 121.415 118.2943 111.2508 122.1184 126.6286 121.3559 119.7274 118.9167 121.334 119.7332 118.9328 118.7929 120.7255 120.4815 118.8115 120.6184 120.57 110.7012 122.5451 126.7537 119.236 119.3536 121.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 50.964 163.9185 -71.1003 179.4452 -3.7212 0.6464 177.48 36.5717 159.4671 -84.6632 -144.9448 -22.0494 93.8203 -0.436 -179.9175 -179.1221 1.3964 -0.6481 179.3283 -176.7188 3.2576 0.0496 179.5024 0.3736 -179.6015 75.8675 -44.1669 -167.1616 -36.2011 -156.2355 80.7697 -165.063 74.9026 -48.0922 -99.1643 135.4006 16.4934 16.6267 -108.8083 132.2845 142.4591 17.0241 -101.8831 -57.6648 -176.485 62.1925 -178.2223 62.9575 -58.365 59.1826 -59.6376 179.04 42.6078 -75.7981 165.21 163.9805 45.5746 -73.4173 -75.2139 166.3802 47.3884 179.5035 -61.7326 61.2847 66.2173 -175.0189 -52.0016 -55.7699 62.9939 -173.9888 -169.7622 -50.305 71.9142 -58.946 60.5112 -177.2696 64.0822 -176.4606 -54.2414 9.9087 -108.8034 132.9637 137.6538 18.9418 -99.2912 -103.3246 137.9634 19.7304 178.8779 57.0054 -61.0991 57.4054 -64.4671 177.4284 -62.8984 175.2292 57.1247 -33.4018 85.1515 -155.7976 84.1764 -157.2703 -38.2194 -155.0919 -36.5387 82.5123 72.1774 -106.4807 -165.6294 15.7126 -49.0555 132.2865 -178.4273 1.5314 0.2721 -179.7692 178.4542 -1.5394 -0.2296 179.7768 -0.0299 -179.9055 -179.989 0.1355 -0.0536 179.9779 179.9401 -0.0284 179.8868 -0.2666 -0.2373 179.6093 -179.846 0.3076 0.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1994.5109941563 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 -0.0567452096 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.901563 0.000000 8.899393 2.877936 0.000000 8.924295 2.662589 1.353684 0.000000 9.233719 4.756529 2.204461 2.192381 0.000000 8.329031 1.457872 2.519211 2.958806 4.631861 0.000000 8.909056 2.477769 3.907747 4.475491 6.086925 1.570265 0.000000 6.771419 2.389955 3.146352 3.414239 4.856225 1.565859 2.500536 0.000000 8.117511 2.943601 4.897919 5.209398 6.950134 2.393811 1.543088 2.462967 0.000000 6.627900 3.218524 4.609267 4.892432 6.405995 2.476168 2.434801 1.554450 1.532268 0.000000 9.025189 2.410164 1.478227 2.496440 3.651585 1.535686 2.577395 2.647194 3.795188 3.808569 0.000000 6.072054 3.678884 3.167592 3.717153 4.442184 2.644567 3.567800 1.545033 3.729784 2.580025 2.983475 0.000000 10.386373 2.880849 4.578029 5.038653 6.760590 2.601934 1.533067 3.866661 2.551352 3.814734 3.260355 5.006066 0.000000 8.969336 3.833085 4.365214 5.277735 6.455339 2.573302 1.542520 3.193126 2.533201 3.047524 2.954309 3.662080 2.493087 0.000000 4.560361 4.812753 4.512668 4.834328 5.393886 3.965696 4.748316 2.530146 4.486900 3.028388 4.482899 1.512088 6.240948 4.822070 0.000000 9.090439 4.202226 1.334483 2.146684 1.336413 3.752916 5.071464 4.142890 6.078903 5.631709 2.554070 3.697539 5.779761 5.258192 4.886820 0.000000 4.025324 5.152053 4.940672 4.901712 5.433414 4.662183 5.654102 3.200111 5.268424 3.803634 5.226057 2.526099 7.064277 5.993583 1.400026 5.263372 0.000000 4.027247 5.900603 5.673131 6.146295 6.608036 4.897313 5.329767 3.515805 4.931814 3.494963 5.436565 2.538092 6.862492 5.096541 1.397413 5.990179 2.401565 0.000000 2.733466 6.422222 6.320770 6.225608 6.649526 5.976918 6.852469 4.460357 6.274317 4.765698 6.606942 3.815384 8.281539 7.145178 2.434606 6.573932 1.392332 2.787219 0.000000 2.733066 7.044942 6.915972 7.257524 7.650074 6.166147 6.587072 4.696312 5.993815 4.522735 6.778531 3.825245 8.110800 6.405939 2.434329 7.176471 2.786735 1.394930 2.425517 0.000000 9.115370 3.968433 2.161453 1.330629 1.334405 4.218316 5.751133 4.451833 6.460398 5.981387 3.584210 4.416510 6.345539 6.427992 5.334880 2.116055 5.194452 6.668463 6.418134 7.673086 0.000000 1.769057 7.249846 7.172085 7.271946 7.650575 6.605459 7.238716 5.061363 6.573992 5.051503 7.260610 4.303075 8.730013 7.302498 2.791306 7.409538 2.396345 2.396717 1.391816 1.389380 7.547363 0.000000 6.631916 2.282922 3.285827 3.108090 4.707594 2.140137 3.282070 1.092156 3.063801 2.175741 3.185290 2.138666 4.448073 4.211233 2.759020 4.282361 2.916390 3.943023 4.146751 4.932104 4.058591 4.994530 0.000000 8.518671 2.699867 5.174928 5.224948 7.172753 2.732605 2.166319 2.907217 1.093689 2.172246 4.214935 4.369938 2.680438 3.466767 5.074098 6.442020 5.618191 5.664236 6.593964 6.635769 6.494150 7.034541 3.149760 0.000000 8.440688 3.991811 5.865578 6.268120 7.945150 3.380945 2.195009 3.414819 1.092770 2.202624 4.659783 4.496518 2.930279 2.701335 5.119702 7.003910 5.995775 5.298057 6.881871 6.279232 7.518225 6.989384 4.077669 1.765113 0.000000 6.288811 4.140505 5.069573 5.560728 6.809587 3.127067 2.881469 2.181839 2.165342 1.092847 4.207504 2.582357 4.334762 2.920486 2.836343 5.935580 3.886355 2.880979 4.730323 3.939591 6.575255 4.732469 2.986588 3.047380 2.419233 0.000000 6.094861 3.715655 5.320468 5.377981 6.945284 3.315593 3.388328 2.204696 2.197807 1.091046 4.705382 3.169913 4.626614 4.114883 3.173318 6.331632 3.615819 3.604895 4.354753 4.347334 6.393652 4.660314 2.345933 2.429974 2.725921 1.752904 0.000000 8.838764 3.376867 2.049016 3.299040 3.928958 2.191344 2.871187 2.936591 4.095710 3.967889 1.086558 2.805029 3.730464 2.655365 4.293838 2.654618 5.243515 5.052104 6.583591 6.432816 4.182185 7.073189 3.694188 4.743091 4.809993 4.079622 4.950777 0.000000 10.095946 2.666587 2.081488 2.940367 4.110792 2.162874 2.798279 3.565843 4.203115 4.558260 1.091284 4.060575 2.933414 3.214630 5.559384 3.061299 6.289289 6.478952 7.671051 7.831135 4.016637 8.333244 4.050051 4.511341 4.991831 5.001589 5.467272 1.773047 0.000000 6.530525 4.181313 3.474212 4.332173 4.870720 2.881288 3.443758 2.177084 3.809220 2.861782 2.983729 1.092743 4.886642 3.077665 2.141026 3.898028 3.406855 2.627947 4.568118 4.016940 5.058170 4.789695 3.050048 4.648085 4.397783 2.526592 3.659412 2.439913 3.986213 0.000000 6.501498 3.762721 2.489395 3.025017 3.405312 2.911811 4.133842 2.176740 4.532899 3.520672 2.797518 1.091695 5.424772 4.287702 2.121293 2.771126 2.725170 3.288389 4.069162 4.471384 3.500326 4.762171 2.450442 5.059840 5.392252 3.652283 4.069138 2.682384 3.875238 1.759551 0.000000 10.836832 3.906100 5.591617 6.114710 7.786815 3.534903 2.157053 4.620238 2.835484 4.249688 4.208141 5.712651 1.093582 2.677148 6.857975 6.749361 7.767127 7.301390 8.915186 8.510815 7.418825 9.230436 5.278946 3.036080 2.791334 4.612385 5.030845 4.505016 3.883111 5.470009 6.251141 0.000000 11.015073 3.197633 4.299403 4.882621 6.417246 2.895125 2.194167 4.358323 3.513023 4.600903 3.008402 5.309364 1.094823 2.780452 6.679295 5.396388 7.524848 7.358223 8.813587 8.672797 6.121023 9.308222 4.949455 3.697536 3.932834 5.058492 5.487691 3.454894 2.358429 5.112964 5.551328 1.761843 0.000000 10.609588 2.612403 4.842335 5.011541 6.942092 2.898478 2.199312 4.108457 2.776130 4.068300 3.734430 5.438660 1.093671 3.471356 6.600504 6.124793 7.241905 7.335867 8.433691 8.517699 6.328739 8.993186 4.439459 2.450781 3.261128 4.794603 4.683327 4.424464 3.390613 5.518910 5.809684 1.753181 1.778440 0.000000 9.414039 4.629012 5.444820 6.316322 7.547464 3.506608 2.161446 4.032345 2.747489 3.503184 4.014839 4.560569 2.745052 1.093245 5.554797 6.346129 6.753653 5.628905 7.806225 6.848546 7.495641 7.828228 5.029314 3.672729 2.467323 3.251506 4.474681 3.725972 4.157813 3.941752 5.288474 2.472607 3.166589 3.724176 0.000000 8.061843 4.189790 4.347697 5.307144 6.268542 2.784258 2.211353 2.889348 2.820913 2.765031 3.127487 2.962114 3.472022 1.091249 3.985561 5.086247 5.259935 4.116256 6.350669 5.433688 6.344598 6.403545 3.978830 3.860851 3.017083 2.332781 3.819798 2.596099 3.687345 2.207496 3.694282 3.713475 3.777608 4.358933 1.761354 0.000000 9.729562 4.154329 4.167846 5.234862 6.197781 2.933625 2.195597 3.833238 3.497056 4.008545 2.750425 4.123135 2.704907 1.093655 5.426784 4.925917 6.597397 5.768991 7.816933 7.126803 6.316667 8.026753 4.813776 4.318250 3.725900 3.910279 5.092228 2.303990 2.765415 3.454826 4.522046 2.949384 2.540859 3.755234 1.761028 1.769068 0.000000 9.842671 0.967601 3.281834 3.129196 5.192009 2.000410 2.580651 3.240097 3.264786 3.897554 2.666688 4.502907 2.428676 3.957933 5.712913 4.598027 6.111498 6.747857 7.385501 7.927549 4.425152 8.187462 3.242485 2.929776 4.197234 4.783492 4.447026 3.667718 2.515480 4.867849 4.567536 3.474215 2.606987 1.988878 4.662347 4.534306 4.138832 0.000000 9.309519 4.924279 2.115149 3.178955 2.160657 4.214586 5.327414 4.602584 6.428816 5.985712 2.873920 3.927029 6.063738 5.200076 5.113108 1.078345 5.682574 6.030753 6.954406 7.246177 3.167268 7.631646 4.945150 6.937695 7.253005 6.111190 6.779604 2.565684 3.329772 3.844440 3.083673 6.939610 5.604817 6.572167 6.254785 4.955235 4.732484 5.274073 0.000000 4.873009 4.673961 4.424759 4.140424 4.742318 4.437703 5.643083 3.147832 5.373840 4.050903 4.936025 2.725073 6.933193 6.186060 2.155195 4.766304 1.085303 3.388890 2.139583 3.871996 4.337870 3.376800 2.568348 5.568427 6.237679 4.383769 3.880786 5.138165 5.950460 3.757430 2.605155 7.744609 7.331088 6.997010 7.032625 5.591170 6.711675 5.633267 5.358386 0.000000 8.938731 1.887774 2.049325 1.029075 3.208871 2.634152 4.085380 3.153943 4.654029 4.478378 2.675325 3.867448 4.548288 5.145245 4.934594 3.107990 4.956877 6.243241 6.251410 7.325217 2.180262 7.309142 2.695977 4.491109 5.734340 5.299025 4.869817 3.642505 3.033538 4.556749 3.423181 5.627033 4.543167 4.339421 6.107870 5.285781 5.243662 2.380569 4.086821 4.185133 0.000000 2.870843 6.927976 6.870566 6.586387 6.975281 6.672856 7.642673 5.201085 7.032609 5.569643 7.305258 4.682235 9.010906 8.064322 3.416618 7.091608 2.156920 3.870204 1.082995 3.405020 6.644882 2.153891 4.697688 7.222422 7.687689 5.662673 5.051054 7.382158 8.345497 5.522874 4.796116 9.690918 9.544008 9.062290 8.748769 7.324050 8.726492 7.893723 7.565814 2.470519 6.585480 0.000000 2.872776 7.926157 7.819292 8.246845 8.601793 6.969176 7.214969 5.555034 6.582369 5.196042 7.576819 4.695016 8.728896 6.873929 3.415327 8.059347 3.869761 2.158168 3.406036 1.083030 8.687356 2.152655 5.889160 7.287519 6.709127 4.460719 5.037614 7.140965 8.602926 4.701371 5.392342 9.021146 9.310249 9.197966 7.185927 5.870993 7.605511 8.773840 8.035296 4.955011 8.317080 4.297934 0.000000 9.358667 4.521231 3.193191 2.116206 2.160251 5.009377 6.551870 5.141201 7.125827 6.622290 4.557831 5.193948 7.093920 7.355290 5.934696 3.168227 5.556142 7.306480 6.660725 8.193041 1.078652 7.895470 4.554736 7.030941 8.207874 7.292812 6.892552 5.221479 4.946253 5.946599 4.309496 8.179704 6.921981 6.941578 8.403296 7.282458 7.304135 4.969665 4.192457 4.581601 2.640203 6.715567 9.241830 0.000000 4.874558 6.053327 5.786594 6.459705 6.912223 4.870434 5.048761 3.701928 4.769738 3.519742 5.328172 2.745883 6.562225 4.527844 2.152363 6.111289 3.388732 1.084644 3.871822 2.141545 7.076566 3.376181 4.380245 5.651906 4.983425 2.657559 3.862860 4.784612 6.304965 2.392619 3.584135 6.888644 7.023636 7.170877 4.957949 3.479610 5.172451 6.809680 6.001234 4.291731 6.578306 4.954792 2.471330 7.825349 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:6.1825,.0487,-.3311;-2.6206,-.299,-1.6047;-2.5231,1.7293,.4347;-2.4551,2.2392,-.8175;-2.1602,3.8985,.5848;-2.1169,-.6512,-.2827;-2.442,-2.1561,.0258;-.5596,-.5735,-.4263;-1.3793,-2.8578,-.8457;-.0992,-2.0445,-.6276;-2.7772,.3021,.724;.2018,.1386,.7141;-3.8669,-2.5754,-.3541;-2.2198,-2.4891,1.5154;1.6957,.1283,.4808;-2.3462,2.7615,1.2619;2.2606,.9365,-.5131;2.5431,-.6991,1.2226;3.6291,.9206,-.7688;3.9171,-.7307,.9843;-2.2276,3.545,-.7002;4.4424,.0804,-.014;-.3718,-.0072,-1.341;-1.6864,-2.8154,-1.8945;-1.2679,-3.9107,-.5751;.4192,-2.3956,.268;.6052,-2.1369,-1.4557;-2.4106,.1502,1.7356;-3.8587,.1572,.7125;-.0215,-.3407,1.6704;-.1213,1.1787,.7887;-4.0073,-3.6335,-.1162;-4.6244,-2.0144,.2027;-4.0663,-2.4674,-1.424;-2.2783,-3.5724,1.6503;-1.2457,-2.165,1.8856;-2.9907,-2.0409,2.1486;-3.5484,-.5639,-1.6773;-2.3513,2.6445,2.3338;1.6245,1.5908,-1.1006;-2.5296,1.5866,-1.6097;4.0554,1.5513,-1.5392;4.5633,-1.3761,1.5664;-2.1183,4.194,-1.5548;2.1308,-1.3322,2.0008; 0.3816321 0.1463325 0.1175152 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= 1.23D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.59D-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= 646 645 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50814024730 -1361.50814024713 0.000000000165 -1361.50814025 2 1.356324107891e+03 -7.154219383191e+03 2.441938718566e+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= 2.17D+02 6.83D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.05D+01 1.15D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.39D-01 5.32D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 9.43D-04 3.43D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.27D-06 2.15D-04. 114 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.92D-09 9.69D-06. 30 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 7.08D-12 2.92D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 7.56D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 822 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.116 4.680 298.798 -8.029 -25.185 272.084 350.408 1.735 325.166 -9.143 -33.223 319.623 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105462.300S 2024-12-24T03:09:46.000 -101.56198 -19.15805 -14.47333 -14.45912 -14.36606 -10.30048 -10.29857 -10.26433 -10.25536 -10.24489 -10.20019 -10.19664 -10.19373 -10.19309 -10.19187 -10.18924 -10.18867 -10.18438 -10.16824 -10.16784 -10.16695 -10.16685 -9.47654 -7.24096 -7.23147 -7.23115 -1.16954 -1.06019 -0.97579 -0.93283 -0.90155 -0.86731 -0.85064 -0.80063 -0.79457 -0.76753 -0.75932 -0.71855 -0.71580 -0.69737 -0.69104 -0.68700 -0.64875 -0.63236 -0.62581 -0.59856 -0.57779 -0.56426 -0.55579 -0.54473 -0.52742 -0.51817 -0.50465 -0.49466 -0.48996 -0.48819 -0.47924 -0.46939 -0.46733 -0.44854 -0.44049 -0.43179 -0.42890 -0.42442 -0.41312 -0.40514 -0.39564 -0.38976 -0.38831 -0.37895 -0.37134 -0.36547 -0.36223 -0.35612 -0.35195 -0.34608 -0.34197 -0.33426 -0.32880 -0.32593 -0.32543 -0.32444 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4.04687 4.07985 4.11749 4.14788 4.15139 4.16064 4.23735 4.27624 4.33557 4.35128 4.37448 4.44074 4.45833 4.74317 4.82099 4.83459 5.11492 5.24494 5.43346 5.44650 5.64844 9.77219 23.56765 23.74427 23.78699 23.86641 23.87613 23.89008 23.90725 23.91826 23.95182 23.95820 23.96319 23.97602 24.00202 24.00725 24.06554 24.08992 24.17009 25.82701 26.11108 26.59198 35.45194 35.48597 35.63762 49.97501 215.76388 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 0.341587 -0.304635 0.176364 -0.139847 -0.178691 0.737204 0.363506 0.197874 -0.636267 -0.610028 -0.655054 -0.910614 -0.497820 -0.688045 0.835764 0.041519 -0.678387 -0.202708 -0.843937 -0.657849 0.034807 0.761213 0.178130 0.170495 0.173771 0.181838 0.170852 0.223267 0.250069 0.164108 0.185791 0.174261 0.166918 0.162680 0.171815 0.167179 0.160601 0.282964 0.220793 0.163384 0.412384 0.178759 0.177675 0.222152 0.154158 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 0.341587 -0.021671 0.176364 0.272537 -0.178691 0.737204 0.363506 0.376004 -0.292001 -0.257338 -0.181718 -0.560715 0.006039 -0.188450 0.835764 0.262313 -0.515003 -0.048550 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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) 0 1-A -1361.5081402 1.87E-9 7.653E-6 0.3830199 0.4029625 -1361.1051777 -1361.1042335 -1361.1742439 -2.6129798,8.3339283,-5.7209485,4.3536706,-2.9376359,8.6154397 C01 [X(C17H23Cl1N3O1)] 5.0043348 3.932141 0.0423649 -0.9734894 -0.3909025 0.0906463 -0.4037389 -0.3176262 0.0174947 0.1070313 0.0250717 -0.123028 -0.6852552 0.0505979 -0.1955951 0.0634827 -1.1035541 -0.1655223 -0.1779394 -0.174125 -1.0972728 -0.2988138 0.2873015 -0.0218608 0.3665423 -0.7195065 0.1549891 -0.0072379 0.1001665 0.1019191 -0.146613 0.0659346 -0.2591488 0.0716479 -0.2519457 0.3225163 -0.3260862 0.6179401 -0.7867806 -0.5169709 0.2392925 0.0774784 0.1777579 -0.6951249 -0.093092 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.4841,-2.6575,-.1524;2.3307,1.1155,1.8303;1.6928,2.589,-.5581;1.2262,3.182,.5658;.4719,4.3285,-1.1439;2.2306,.3989,.5647;3.2057,-.8319,.5728;.7854,-.2037,.5719;2.4222,-1.8056,1.478;.9674,-1.6831,1.0129;2.5686,1.3982,-.5514;-.0235,-.0672,-.7374;4.5982,-.5189,1.1326;3.3742,-1.4296,-.8392;-1.3885,-.7073,-.6208;1.2227,3.3112,-1.577;-2.3861,-.106,.1559;-1.6819,-1.9177,-1.2545;-3.6401,-.6923,.3051;-2.9315,-2.5228,-1.1198;.4872,4.2213,.1861;-3.8957,-1.9007,-.3364;.239,.3399,1.3457;2.5195,-1.488,2.52;2.8101,-2.8245,1.4043;.7891,-2.3469,.1633;.2521,-1.9641,1.7874;2.459,.9624,-1.5407;3.594,1.7513,-.4303;.524,-.5237,-1.5656;-.1647,.9871,-.983;5.2082,-1.4263,1.111;5.1212,.2378,.5388;4.5683,-.1881,2.1746;3.9062,-2.3815,-.7614;2.4231,-1.6255,-1.3372;3.9686,-.7773,-1.4853;3.2605,1.3025,2.0222;1.4393,3.063,-2.6038;-2.1845,.8363,.6554;1.4493,2.7456,1.4707;-4.4049,-.2174,.9071;-3.1466,-3.4609,-1.6165;-.015,4.8647,.8913;-.9274,-2.4021,-1.8648; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_trans CONF36 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 1994.5109941563 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 -0.0567452096 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.901563 0.000000 8.899393 2.877936 0.000000 8.924295 2.662589 1.353684 0.000000 9.233719 4.756529 2.204461 2.192381 0.000000 8.329031 1.457872 2.519211 2.958806 4.631861 0.000000 8.909056 2.477769 3.907747 4.475491 6.086925 1.570265 0.000000 6.771419 2.389955 3.146352 3.414239 4.856225 1.565859 2.500536 0.000000 8.117511 2.943601 4.897919 5.209398 6.950134 2.393811 1.543088 2.462967 0.000000 6.627900 3.218524 4.609267 4.892432 6.405995 2.476168 2.434801 1.554450 1.532268 0.000000 9.025189 2.410164 1.478227 2.496440 3.651585 1.535686 2.577395 2.647194 3.795188 3.808569 0.000000 6.072054 3.678884 3.167592 3.717153 4.442184 2.644567 3.567800 1.545033 3.729784 2.580025 2.983475 0.000000 10.386373 2.880849 4.578029 5.038653 6.760590 2.601934 1.533067 3.866661 2.551352 3.814734 3.260355 5.006066 0.000000 8.969336 3.833085 4.365214 5.277735 6.455339 2.573302 1.542520 3.193126 2.533201 3.047524 2.954309 3.662080 2.493087 0.000000 4.560361 4.812753 4.512668 4.834328 5.393886 3.965696 4.748316 2.530146 4.486900 3.028388 4.482899 1.512088 6.240948 4.822070 0.000000 9.090439 4.202226 1.334483 2.146684 1.336413 3.752916 5.071464 4.142890 6.078903 5.631709 2.554070 3.697539 5.779761 5.258192 4.886820 0.000000 4.025324 5.152053 4.940672 4.901712 5.433414 4.662183 5.654102 3.200111 5.268424 3.803634 5.226057 2.526099 7.064277 5.993583 1.400026 5.263372 0.000000 4.027247 5.900603 5.673131 6.146295 6.608036 4.897313 5.329767 3.515805 4.931814 3.494963 5.436565 2.538092 6.862492 5.096541 1.397413 5.990179 2.401565 0.000000 2.733466 6.422222 6.320770 6.225608 6.649526 5.976918 6.852469 4.460357 6.274317 4.765698 6.606942 3.815384 8.281539 7.145178 2.434606 6.573932 1.392332 2.787219 0.000000 2.733066 7.044942 6.915972 7.257524 7.650074 6.166147 6.587072 4.696312 5.993815 4.522735 6.778531 3.825245 8.110800 6.405939 2.434329 7.176471 2.786735 1.394930 2.425517 0.000000 9.115370 3.968433 2.161453 1.330629 1.334405 4.218316 5.751133 4.451833 6.460398 5.981387 3.584210 4.416510 6.345539 6.427992 5.334880 2.116055 5.194452 6.668463 6.418134 7.673086 0.000000 1.769057 7.249846 7.172085 7.271946 7.650575 6.605459 7.238716 5.061363 6.573992 5.051503 7.260610 4.303075 8.730013 7.302498 2.791306 7.409538 2.396345 2.396717 1.391816 1.389380 7.547363 0.000000 6.631916 2.282922 3.285827 3.108090 4.707594 2.140137 3.282070 1.092156 3.063801 2.175741 3.185290 2.138666 4.448073 4.211233 2.759020 4.282361 2.916390 3.943023 4.146751 4.932104 4.058591 4.994530 0.000000 8.518671 2.699867 5.174928 5.224948 7.172753 2.732605 2.166319 2.907217 1.093689 2.172246 4.214935 4.369938 2.680438 3.466767 5.074098 6.442020 5.618191 5.664236 6.593964 6.635769 6.494150 7.034541 3.149760 0.000000 8.440688 3.991811 5.865578 6.268120 7.945150 3.380945 2.195009 3.414819 1.092770 2.202624 4.659783 4.496518 2.930279 2.701335 5.119702 7.003910 5.995775 5.298057 6.881871 6.279232 7.518225 6.989384 4.077669 1.765113 0.000000 6.288811 4.140505 5.069573 5.560728 6.809587 3.127067 2.881469 2.181839 2.165342 1.092847 4.207504 2.582357 4.334762 2.920486 2.836343 5.935580 3.886355 2.880979 4.730323 3.939591 6.575255 4.732469 2.986588 3.047380 2.419233 0.000000 6.094861 3.715655 5.320468 5.377981 6.945284 3.315593 3.388328 2.204696 2.197807 1.091046 4.705382 3.169913 4.626614 4.114883 3.173318 6.331632 3.615819 3.604895 4.354753 4.347334 6.393652 4.660314 2.345933 2.429974 2.725921 1.752904 0.000000 8.838764 3.376867 2.049016 3.299040 3.928958 2.191344 2.871187 2.936591 4.095710 3.967889 1.086558 2.805029 3.730464 2.655365 4.293838 2.654618 5.243515 5.052104 6.583591 6.432816 4.182185 7.073189 3.694188 4.743091 4.809993 4.079622 4.950777 0.000000 10.095946 2.666587 2.081488 2.940367 4.110792 2.162874 2.798279 3.565843 4.203115 4.558260 1.091284 4.060575 2.933414 3.214630 5.559384 3.061299 6.289289 6.478952 7.671051 7.831135 4.016637 8.333244 4.050051 4.511341 4.991831 5.001589 5.467272 1.773047 0.000000 6.530525 4.181313 3.474212 4.332173 4.870720 2.881288 3.443758 2.177084 3.809220 2.861782 2.983729 1.092743 4.886642 3.077665 2.141026 3.898028 3.406855 2.627947 4.568118 4.016940 5.058170 4.789695 3.050048 4.648085 4.397783 2.526592 3.659412 2.439913 3.986213 0.000000 6.501498 3.762721 2.489395 3.025017 3.405312 2.911811 4.133842 2.176740 4.532899 3.520672 2.797518 1.091695 5.424772 4.287702 2.121293 2.771126 2.725170 3.288389 4.069162 4.471384 3.500326 4.762171 2.450442 5.059840 5.392252 3.652283 4.069138 2.682384 3.875238 1.759551 0.000000 10.836832 3.906100 5.591617 6.114710 7.786815 3.534903 2.157053 4.620238 2.835484 4.249688 4.208141 5.712651 1.093582 2.677148 6.857975 6.749361 7.767127 7.301390 8.915186 8.510815 7.418825 9.230436 5.278946 3.036080 2.791334 4.612385 5.030845 4.505016 3.883111 5.470009 6.251141 0.000000 11.015073 3.197633 4.299403 4.882621 6.417246 2.895125 2.194167 4.358323 3.513023 4.600903 3.008402 5.309364 1.094823 2.780452 6.679295 5.396388 7.524848 7.358223 8.813587 8.672797 6.121023 9.308222 4.949455 3.697536 3.932834 5.058492 5.487691 3.454894 2.358429 5.112964 5.551328 1.761843 0.000000 10.609588 2.612403 4.842335 5.011541 6.942092 2.898478 2.199312 4.108457 2.776130 4.068300 3.734430 5.438660 1.093671 3.471356 6.600504 6.124793 7.241905 7.335867 8.433691 8.517699 6.328739 8.993186 4.439459 2.450781 3.261128 4.794603 4.683327 4.424464 3.390613 5.518910 5.809684 1.753181 1.778440 0.000000 9.414039 4.629012 5.444820 6.316322 7.547464 3.506608 2.161446 4.032345 2.747489 3.503184 4.014839 4.560569 2.745052 1.093245 5.554797 6.346129 6.753653 5.628905 7.806225 6.848546 7.495641 7.828228 5.029314 3.672729 2.467323 3.251506 4.474681 3.725972 4.157813 3.941752 5.288474 2.472607 3.166589 3.724176 0.000000 8.061843 4.189790 4.347697 5.307144 6.268542 2.784258 2.211353 2.889348 2.820913 2.765031 3.127487 2.962114 3.472022 1.091249 3.985561 5.086247 5.259935 4.116256 6.350669 5.433688 6.344598 6.403545 3.978830 3.860851 3.017083 2.332781 3.819798 2.596099 3.687345 2.207496 3.694282 3.713475 3.777608 4.358933 1.761354 0.000000 9.729562 4.154329 4.167846 5.234862 6.197781 2.933625 2.195597 3.833238 3.497056 4.008545 2.750425 4.123135 2.704907 1.093655 5.426784 4.925917 6.597397 5.768991 7.816933 7.126803 6.316667 8.026753 4.813776 4.318250 3.725900 3.910279 5.092228 2.303990 2.765415 3.454826 4.522046 2.949384 2.540859 3.755234 1.761028 1.769068 0.000000 9.842671 0.967601 3.281834 3.129196 5.192009 2.000410 2.580651 3.240097 3.264786 3.897554 2.666688 4.502907 2.428676 3.957933 5.712913 4.598027 6.111498 6.747857 7.385501 7.927549 4.425152 8.187462 3.242485 2.929776 4.197234 4.783492 4.447026 3.667718 2.515480 4.867849 4.567536 3.474215 2.606987 1.988878 4.662347 4.534306 4.138832 0.000000 9.309519 4.924279 2.115149 3.178955 2.160657 4.214586 5.327414 4.602584 6.428816 5.985712 2.873920 3.927029 6.063738 5.200076 5.113108 1.078345 5.682574 6.030753 6.954406 7.246177 3.167268 7.631646 4.945150 6.937695 7.253005 6.111190 6.779604 2.565684 3.329772 3.844440 3.083673 6.939610 5.604817 6.572167 6.254785 4.955235 4.732484 5.274073 0.000000 4.873009 4.673961 4.424759 4.140424 4.742318 4.437703 5.643083 3.147832 5.373840 4.050903 4.936025 2.725073 6.933193 6.186060 2.155195 4.766304 1.085303 3.388890 2.139583 3.871996 4.337870 3.376800 2.568348 5.568427 6.237679 4.383769 3.880786 5.138165 5.950460 3.757430 2.605155 7.744609 7.331088 6.997010 7.032625 5.591170 6.711675 5.633267 5.358386 0.000000 8.938731 1.887774 2.049325 1.029075 3.208871 2.634152 4.085380 3.153943 4.654029 4.478378 2.675325 3.867448 4.548288 5.145245 4.934594 3.107990 4.956877 6.243241 6.251410 7.325217 2.180262 7.309142 2.695977 4.491109 5.734340 5.299025 4.869817 3.642505 3.033538 4.556749 3.423181 5.627033 4.543167 4.339421 6.107870 5.285781 5.243662 2.380569 4.086821 4.185133 0.000000 2.870843 6.927976 6.870566 6.586387 6.975281 6.672856 7.642673 5.201085 7.032609 5.569643 7.305258 4.682235 9.010906 8.064322 3.416618 7.091608 2.156920 3.870204 1.082995 3.405020 6.644882 2.153891 4.697688 7.222422 7.687689 5.662673 5.051054 7.382158 8.345497 5.522874 4.796116 9.690918 9.544008 9.062290 8.748769 7.324050 8.726492 7.893723 7.565814 2.470519 6.585480 0.000000 2.872776 7.926157 7.819292 8.246845 8.601793 6.969176 7.214969 5.555034 6.582369 5.196042 7.576819 4.695016 8.728896 6.873929 3.415327 8.059347 3.869761 2.158168 3.406036 1.083030 8.687356 2.152655 5.889160 7.287519 6.709127 4.460719 5.037614 7.140965 8.602926 4.701371 5.392342 9.021146 9.310249 9.197966 7.185927 5.870993 7.605511 8.773840 8.035296 4.955011 8.317080 4.297934 0.000000 9.358667 4.521231 3.193191 2.116206 2.160251 5.009377 6.551870 5.141201 7.125827 6.622290 4.557831 5.193948 7.093920 7.355290 5.934696 3.168227 5.556142 7.306480 6.660725 8.193041 1.078652 7.895470 4.554736 7.030941 8.207874 7.292812 6.892552 5.221479 4.946253 5.946599 4.309496 8.179704 6.921981 6.941578 8.403296 7.282458 7.304135 4.969665 4.192457 4.581601 2.640203 6.715567 9.241830 0.000000 4.874558 6.053327 5.786594 6.459705 6.912223 4.870434 5.048761 3.701928 4.769738 3.519742 5.328172 2.745883 6.562225 4.527844 2.152363 6.111289 3.388732 1.084644 3.871822 2.141545 7.076566 3.376181 4.380245 5.651906 4.983425 2.657559 3.862860 4.784612 6.304965 2.392619 3.584135 6.888644 7.023636 7.170877 4.957949 3.479610 5.172451 6.809680 6.001234 4.291731 6.578306 4.954792 2.471330 7.825349 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:6.1825,.0487,-.3311;-2.6206,-.299,-1.6047;-2.5231,1.7293,.4347;-2.4551,2.2392,-.8175;-2.1602,3.8985,.5848;-2.1169,-.6512,-.2827;-2.442,-2.1561,.0258;-.5596,-.5735,-.4263;-1.3793,-2.8578,-.8457;-.0992,-2.0445,-.6276;-2.7772,.3021,.724;.2018,.1386,.7141;-3.8669,-2.5754,-.3541;-2.2198,-2.4891,1.5154;1.6957,.1283,.4808;-2.3462,2.7615,1.2619;2.2606,.9365,-.5131;2.5431,-.6991,1.2226;3.6291,.9206,-.7688;3.9171,-.7307,.9843;-2.2276,3.545,-.7002;4.4424,.0804,-.014;-.3718,-.0072,-1.341;-1.6864,-2.8154,-1.8945;-1.2679,-3.9107,-.5751;.4192,-2.3956,.268;.6052,-2.1369,-1.4557;-2.4106,.1502,1.7356;-3.8587,.1572,.7125;-.0215,-.3407,1.6704;-.1213,1.1787,.7887;-4.0073,-3.6335,-.1162;-4.6244,-2.0144,.2027;-4.0663,-2.4674,-1.424;-2.2783,-3.5724,1.6503;-1.2457,-2.165,1.8856;-2.9907,-2.0409,2.1486;-3.5484,-.5639,-1.6773;-2.3513,2.6445,2.3338;1.6245,1.5908,-1.1006;-2.5296,1.5866,-1.6097;4.0554,1.5513,-1.5392;4.5633,-1.3761,1.5664;-2.1183,4.194,-1.5548;2.1308,-1.3322,2.0008; 0.3816321 0.1463325 0.1175152 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= 1.23D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.59D-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= 644 643 643 643 644 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50814024729 -1361.50814025 1 1.356324108034e+03 -7.154219385385e+03 2.441938720618e+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. PT853.200S 2024-12-24T03:11:37.000 -101.56198 -19.15805 -14.47333 -14.45912 -14.36606 -10.30048 -10.29857 -10.26433 -10.25536 -10.24489 -10.20019 -10.19664 -10.19373 -10.19309 -10.19187 -10.18924 -10.18867 -10.18438 -10.16824 -10.16784 -10.16695 -10.16685 -9.47654 -7.24096 -7.23147 -7.23115 -1.16954 -1.06019 -0.97579 -0.93283 -0.90155 -0.86731 -0.85064 -0.80063 -0.79457 -0.76753 -0.75932 -0.71855 -0.71580 -0.69737 -0.69104 -0.68700 -0.64875 -0.63236 -0.62581 -0.59856 -0.57779 -0.56426 -0.55579 -0.54473 -0.52742 -0.51817 -0.50465 -0.49466 -0.48996 -0.48819 -0.47924 -0.46939 -0.46733 -0.44854 -0.44049 -0.43179 -0.42890 -0.42442 -0.41312 -0.40514 -0.39564 -0.38976 -0.38831 -0.37895 -0.37134 -0.36547 -0.36223 -0.35612 -0.35195 -0.34608 -0.34197 -0.33426 -0.32880 -0.32593 -0.32543 -0.32444 -0.30726 -0.27489 -0.25338 -0.07524 -0.03356 -0.02995 -0.02019 -0.01104 -0.00032 0.00297 0.00409 0.00735 0.01931 0.02091 0.02495 0.02657 0.03050 0.03550 0.04098 0.04356 0.04633 0.04839 0.04996 0.05550 0.05645 0.06228 0.06736 0.06799 0.07031 0.07390 0.07635 0.08384 0.08631 0.09129 0.09450 0.09849 0.10295 0.10503 0.10698 0.10744 0.11263 0.11498 0.11667 0.11898 0.12400 0.12729 0.12852 0.13136 0.13215 0.13534 0.13829 0.14273 0.14611 0.14651 0.14892 0.15538 0.15871 0.15966 0.16260 0.16766 0.16821 0.17086 0.17626 0.17796 0.17903 0.18116 0.18318 0.18544 0.18741 0.18839 0.19329 0.19748 0.19843 0.20090 0.20540 0.20826 0.21203 0.21344 0.21437 0.21693 0.21860 0.22147 0.22592 0.22659 0.22925 0.23027 0.23183 0.23719 0.24113 0.24360 0.24582 0.24845 0.24972 0.25214 0.25482 0.25698 0.25913 0.26397 0.26676 0.27223 0.27334 0.27645 0.28107 0.28281 0.28752 0.29074 0.29481 0.29761 0.29971 0.30368 0.30634 0.30998 0.31281 0.31610 0.32109 0.32658 0.32751 0.33013 0.33455 0.34157 0.34468 0.34859 0.35029 0.35912 0.36354 0.37416 0.38227 0.38739 0.39218 0.39315 0.39633 0.40727 0.41487 0.41817 0.42263 0.43045 0.43720 0.43955 0.44805 0.45418 0.45786 0.46205 0.47228 0.48238 0.48478 0.48996 0.50087 0.51509 0.51604 0.52499 0.52650 0.53399 0.53834 0.54904 0.55442 0.55945 0.56282 0.56469 0.57009 0.58061 0.58255 0.58678 0.59625 0.60342 0.60482 0.60633 0.61206 0.61756 0.62348 0.63257 0.63519 0.64012 0.64452 0.65332 0.65881 0.66151 0.66274 0.67109 0.67259 0.68056 0.68225 0.68808 0.69135 0.69417 0.70234 0.70638 0.71001 0.71303 0.71889 0.72187 0.72571 0.72827 0.73439 0.73692 0.74510 0.75190 0.75278 0.76183 0.76664 0.77283 0.77624 0.78194 0.79141 0.79493 0.80289 0.80992 0.81310 0.82665 0.82765 0.83121 0.84003 0.84377 0.84826 0.85641 0.86313 0.86796 0.87141 0.87484 0.87837 0.88547 0.89834 0.90847 0.90915 0.91210 0.92218 0.92834 0.93269 0.94140 0.94861 0.95374 0.95938 0.96920 0.98700 0.99185 1.01091 1.02530 1.03244 1.04557 1.04916 1.06080 1.06390 1.07212 1.08423 1.09229 1.09852 1.10317 1.11493 1.12288 1.13657 1.14692 1.14804 1.17019 1.17511 1.18027 1.19181 1.20200 1.20591 1.22073 1.22512 1.24152 1.26173 1.27358 1.27894 1.29589 1.30560 1.31297 1.31481 1.32240 1.33774 1.34679 1.35050 1.38126 1.39503 1.41337 1.41852 1.43893 1.44946 1.45380 1.46751 1.48299 1.48420 1.49144 1.50127 1.50547 1.51140 1.52425 1.53330 1.54241 1.54920 1.55628 1.55972 1.57116 1.57790 1.58162 1.59279 1.59984 1.61009 1.61563 1.61601 1.62373 1.62696 1.63471 1.64158 1.64647 1.65736 1.66384 1.66541 1.67259 1.67407 1.68685 1.68975 1.70120 1.70251 1.71558 1.72432 1.72858 1.73666 1.74349 1.74669 1.75270 1.76217 1.76668 1.77409 1.78146 1.79586 1.79688 1.80715 1.81419 1.82168 1.82799 1.83303 1.85006 1.85836 1.86980 1.87765 1.88799 1.89392 1.90861 1.92357 1.92551 1.92834 1.93956 1.94294 1.95562 1.95813 1.97131 1.97682 1.99056 2.00110 2.00636 2.01589 2.03000 2.03933 2.05132 2.06354 2.07391 2.07429 2.08351 2.09581 2.10660 2.11099 2.11805 2.13423 2.15011 2.16883 2.17061 2.19497 2.20203 2.21269 2.22057 2.23802 2.26165 2.26503 2.27110 2.27683 2.28583 2.29223 2.29706 2.31793 2.32500 2.33506 2.35082 2.36141 2.37282 2.39395 2.40340 2.40894 2.41629 2.42487 2.43050 2.43530 2.44762 2.46806 2.47363 2.47993 2.50326 2.51750 2.52243 2.53409 2.53695 2.54210 2.54799 2.57407 2.58127 2.58754 2.58917 2.60759 2.61603 2.62366 2.62754 2.63160 2.64013 2.64105 2.65644 2.66945 2.68176 2.68370 2.69633 2.70143 2.71455 2.72284 2.72659 2.73162 2.73761 2.75003 2.76213 2.76424 2.76764 2.78074 2.80529 2.80829 2.81743 2.82539 2.83477 2.83811 2.85179 2.86443 2.86966 2.88361 2.89144 2.90772 2.91090 2.91626 2.92765 2.93372 2.93525 2.93837 2.95225 2.98150 3.00856 3.02456 3.02825 3.03498 3.06389 3.08159 3.09384 3.09804 3.10750 3.12415 3.13960 3.14640 3.16196 3.17876 3.20179 3.22557 3.22925 3.27510 3.28338 3.29214 3.31738 3.32523 3.37159 3.38584 3.44286 3.47325 3.49326 3.49556 3.51027 3.60257 3.61588 3.65483 3.66481 3.68582 3.70923 3.75350 3.76447 3.78866 3.79130 3.80258 3.81085 3.82459 3.83395 3.85320 3.87053 3.87757 3.89561 3.92559 3.97704 3.99022 4.04687 4.07985 4.11749 4.14788 4.15139 4.16064 4.23735 4.27624 4.33557 4.35128 4.37448 4.44074 4.45833 4.74317 4.82099 4.83459 5.11492 5.24494 5.43346 5.44650 5.64844 9.77219 23.56765 23.74427 23.78699 23.86641 23.87613 23.89008 23.90725 23.91826 23.95182 23.95820 23.96319 23.97602 24.00202 24.00725 24.06554 24.08992 24.17009 25.82701 26.11108 26.59198 35.45194 35.48597 35.63762 49.97501 215.76388 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 0.341587 -0.304635 0.176364 -0.139847 -0.178691 0.737204 0.363506 0.197874 -0.636267 -0.610028 -0.655054 -0.910614 -0.497820 -0.688045 0.835764 0.041519 -0.678387 -0.202708 -0.843937 -0.657849 0.034807 0.761213 0.178130 0.170495 0.173771 0.181838 0.170852 0.223267 0.250069 0.164108 0.185791 0.174261 0.166918 0.162680 0.171815 0.167179 0.160601 0.282964 0.220793 0.163384 0.412384 0.178759 0.177675 0.222152 0.154158 1.00000 -15.8009 3.4383 0.4527 16.1770 -115.8520 -121.1398 -123.3045 -9.9783 2.6531 -12.7079 4.2467 -1.0410 -3.2057 -9.9783 2.6531 -12.7079 -272.4294 -1.8503 1.9536 -43.7170 13.6821 -5.2876 -35.2168 30.0689 -41.6771 -2.5038 -8392.6086 -3079.2492 -763.1494 -91.6827 103.5691 -10.1241 -217.8862 0.1068 -8.0828 -1762.4575 -1375.5681 -550.2490 -79.8957 81.2429 -80.8730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_trans CONF36 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5081402 RMSD=2.369e-09 Dipole=5.0043348,3.932141,0.0423649 Quadrupole=-2.6129784,8.333927,-5.7209486,4.3536712,-2.9376361,8.6154401 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.4840950189 -2.6575472412 -0.1523772247 0 2.3307149599 1.1154554728 1.8303029117 0 1.6928354229 2.5890030209 -0.5580612407 0 1.2261596154 3.1819496637 0.5658105308 0 0.4719039096 4.3284765036 -1.1439002796 0 2.2306302467 0.3988630884 0.5646537244 0 3.2057043835 -0.8319481424 0.5727840222 0 0.7853737199 -0.2037114288 0.5718891352 0 2.4222324156 -1.8055518723 1.4779845134 0 0.9673934483 -1.6831345433 1.0129006181 0 2.5686147637 1.398153911 -0.5513724759 0 -0.0235177352 -0.0672370369 -0.7373843088 0 4.5981602389 -0.5189159693 1.1325816771 0 3.3741959484 -1.4295862669 -0.8392385608 0 -1.3884681268 -0.7073298429 -0.6207625223 0 1.2226543516 3.3112151088 -1.5769746931 0 -2.3860799486 -0.1059805938 0.1559106686 0 -1.6818918326 -1.9177283533 -1.254481444 0 -3.6401090978 -0.6922788235 0.3050852697 0 -2.9315370487 -2.5227749917 -1.1198146538 0 0.4871956444 4.2213400603 0.1861085314 0 -3.895715532 -1.9007348391 -0.3363588819 0 0.2389818756 0.3398603342 1.345704249 0 2.5195399165 -1.4879872323 2.520020667 0 2.8101335469 -2.8244939694 1.4042574929 0 0.7891052093 -2.3469407184 0.163260249 0 0.2520924419 -1.9640859038 1.787363745 0 2.458998123 0.9623575095 -1.5406518643 0 3.5940431977 1.7513392207 -0.4303027981 0 0.5239865331 -0.5236718348 -1.5656318892 0 -0.1646635573 0.9870635288 -0.9829999988 0 5.2081777089 -1.4262951613 1.111048562 0 5.1211540851 0.2377552261 0.5388113795 0 4.5682940611 -0.1881339492 2.174602943 0 3.9061652233 -2.3814986533 -0.7614186615 0 2.4231456754 -1.6255068128 -1.3371762948 0 3.9685506908 -0.777342667 -1.485305079 0 3.2604626816 1.3025011913 2.0222283096 0 1.4392827455 3.063003531 -2.6037616401 0 -2.184532904 0.8362574113 0.6553582699 0 1.4493084852 2.7456401071 1.4707054153 0 -4.4048770215 -0.2173748941 0.9071446363 0 -3.1465913154 -3.4608757005 -1.6164753442 0 -0.0150447292 4.864746465 0.8912846954 0 -0.9273934079 -2.4021275789 -1.864844241 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.4841,-2.6575,-.1524;2.3307,1.1155,1.8303;1.6928,2.589,-.5581;1.2262,3.182,.5658;.4719,4.3285,-1.1439;2.2306,.3989,.5647;3.2057,-.8319,.5728;.7854,-.2037,.5719;2.4222,-1.8056,1.478;.9674,-1.6831,1.0129;2.5686,1.3982,-.5514;-.0235,-.0672,-.7374;4.5982,-.5189,1.1326;3.3742,-1.4296,-.8392;-1.3885,-.7073,-.6208;1.2227,3.3112,-1.577;-2.3861,-.106,.1559;-1.6819,-1.9177,-1.2545;-3.6401,-.6923,.3051;-2.9315,-2.5228,-1.1198;.4872,4.2213,.1861;-3.8957,-1.9007,-.3364;.239,.3399,1.3457;2.5195,-1.488,2.52;2.8101,-2.8245,1.4043;.7891,-2.3469,.1633;.2521,-1.9641,1.7874;2.459,.9624,-1.5407;3.594,1.7513,-.4303;.524,-.5237,-1.5656;-.1647,.9871,-.983;5.2082,-1.4263,1.111;5.1212,.2378,.5388;4.5683,-.1881,2.1746;3.9062,-2.3815,-.7614;2.4231,-1.6255,-1.3372;3.9686,-.7773,-1.4853;3.2605,1.3025,2.0222;1.4393,3.063,-2.6038;-2.1845,.8363,.6554;1.4493,2.7456,1.4707;-4.4049,-.2174,.9071;-3.1466,-3.4609,-1.6165;-.015,4.8647,.8913;-.9274,-2.4021,-1.8648; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metconazole_trans CONF36 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 1994.5109941563 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 -0.0567452096 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.901563 0.000000 8.899393 2.877936 0.000000 8.924295 2.662589 1.353684 0.000000 9.233719 4.756529 2.204461 2.192381 0.000000 8.329031 1.457872 2.519211 2.958806 4.631861 0.000000 8.909056 2.477769 3.907747 4.475491 6.086925 1.570265 0.000000 6.771419 2.389955 3.146352 3.414239 4.856225 1.565859 2.500536 0.000000 8.117511 2.943601 4.897919 5.209398 6.950134 2.393811 1.543088 2.462967 0.000000 6.627900 3.218524 4.609267 4.892432 6.405995 2.476168 2.434801 1.554450 1.532268 0.000000 9.025189 2.410164 1.478227 2.496440 3.651585 1.535686 2.577395 2.647194 3.795188 3.808569 0.000000 6.072054 3.678884 3.167592 3.717153 4.442184 2.644567 3.567800 1.545033 3.729784 2.580025 2.983475 0.000000 10.386373 2.880849 4.578029 5.038653 6.760590 2.601934 1.533067 3.866661 2.551352 3.814734 3.260355 5.006066 0.000000 8.969336 3.833085 4.365214 5.277735 6.455339 2.573302 1.542520 3.193126 2.533201 3.047524 2.954309 3.662080 2.493087 0.000000 4.560361 4.812753 4.512668 4.834328 5.393886 3.965696 4.748316 2.530146 4.486900 3.028388 4.482899 1.512088 6.240948 4.822070 0.000000 9.090439 4.202226 1.334483 2.146684 1.336413 3.752916 5.071464 4.142890 6.078903 5.631709 2.554070 3.697539 5.779761 5.258192 4.886820 0.000000 4.025324 5.152053 4.940672 4.901712 5.433414 4.662183 5.654102 3.200111 5.268424 3.803634 5.226057 2.526099 7.064277 5.993583 1.400026 5.263372 0.000000 4.027247 5.900603 5.673131 6.146295 6.608036 4.897313 5.329767 3.515805 4.931814 3.494963 5.436565 2.538092 6.862492 5.096541 1.397413 5.990179 2.401565 0.000000 2.733466 6.422222 6.320770 6.225608 6.649526 5.976918 6.852469 4.460357 6.274317 4.765698 6.606942 3.815384 8.281539 7.145178 2.434606 6.573932 1.392332 2.787219 0.000000 2.733066 7.044942 6.915972 7.257524 7.650074 6.166147 6.587072 4.696312 5.993815 4.522735 6.778531 3.825245 8.110800 6.405939 2.434329 7.176471 2.786735 1.394930 2.425517 0.000000 9.115370 3.968433 2.161453 1.330629 1.334405 4.218316 5.751133 4.451833 6.460398 5.981387 3.584210 4.416510 6.345539 6.427992 5.334880 2.116055 5.194452 6.668463 6.418134 7.673086 0.000000 1.769057 7.249846 7.172085 7.271946 7.650575 6.605459 7.238716 5.061363 6.573992 5.051503 7.260610 4.303075 8.730013 7.302498 2.791306 7.409538 2.396345 2.396717 1.391816 1.389380 7.547363 0.000000 6.631916 2.282922 3.285827 3.108090 4.707594 2.140137 3.282070 1.092156 3.063801 2.175741 3.185290 2.138666 4.448073 4.211233 2.759020 4.282361 2.916390 3.943023 4.146751 4.932104 4.058591 4.994530 0.000000 8.518671 2.699867 5.174928 5.224948 7.172753 2.732605 2.166319 2.907217 1.093689 2.172246 4.214935 4.369938 2.680438 3.466767 5.074098 6.442020 5.618191 5.664236 6.593964 6.635769 6.494150 7.034541 3.149760 0.000000 8.440688 3.991811 5.865578 6.268120 7.945150 3.380945 2.195009 3.414819 1.092770 2.202624 4.659783 4.496518 2.930279 2.701335 5.119702 7.003910 5.995775 5.298057 6.881871 6.279232 7.518225 6.989384 4.077669 1.765113 0.000000 6.288811 4.140505 5.069573 5.560728 6.809587 3.127067 2.881469 2.181839 2.165342 1.092847 4.207504 2.582357 4.334762 2.920486 2.836343 5.935580 3.886355 2.880979 4.730323 3.939591 6.575255 4.732469 2.986588 3.047380 2.419233 0.000000 6.094861 3.715655 5.320468 5.377981 6.945284 3.315593 3.388328 2.204696 2.197807 1.091046 4.705382 3.169913 4.626614 4.114883 3.173318 6.331632 3.615819 3.604895 4.354753 4.347334 6.393652 4.660314 2.345933 2.429974 2.725921 1.752904 0.000000 8.838764 3.376867 2.049016 3.299040 3.928958 2.191344 2.871187 2.936591 4.095710 3.967889 1.086558 2.805029 3.730464 2.655365 4.293838 2.654618 5.243515 5.052104 6.583591 6.432816 4.182185 7.073189 3.694188 4.743091 4.809993 4.079622 4.950777 0.000000 10.095946 2.666587 2.081488 2.940367 4.110792 2.162874 2.798279 3.565843 4.203115 4.558260 1.091284 4.060575 2.933414 3.214630 5.559384 3.061299 6.289289 6.478952 7.671051 7.831135 4.016637 8.333244 4.050051 4.511341 4.991831 5.001589 5.467272 1.773047 0.000000 6.530525 4.181313 3.474212 4.332173 4.870720 2.881288 3.443758 2.177084 3.809220 2.861782 2.983729 1.092743 4.886642 3.077665 2.141026 3.898028 3.406855 2.627947 4.568118 4.016940 5.058170 4.789695 3.050048 4.648085 4.397783 2.526592 3.659412 2.439913 3.986213 0.000000 6.501498 3.762721 2.489395 3.025017 3.405312 2.911811 4.133842 2.176740 4.532899 3.520672 2.797518 1.091695 5.424772 4.287702 2.121293 2.771126 2.725170 3.288389 4.069162 4.471384 3.500326 4.762171 2.450442 5.059840 5.392252 3.652283 4.069138 2.682384 3.875238 1.759551 0.000000 10.836832 3.906100 5.591617 6.114710 7.786815 3.534903 2.157053 4.620238 2.835484 4.249688 4.208141 5.712651 1.093582 2.677148 6.857975 6.749361 7.767127 7.301390 8.915186 8.510815 7.418825 9.230436 5.278946 3.036080 2.791334 4.612385 5.030845 4.505016 3.883111 5.470009 6.251141 0.000000 11.015073 3.197633 4.299403 4.882621 6.417246 2.895125 2.194167 4.358323 3.513023 4.600903 3.008402 5.309364 1.094823 2.780452 6.679295 5.396388 7.524848 7.358223 8.813587 8.672797 6.121023 9.308222 4.949455 3.697536 3.932834 5.058492 5.487691 3.454894 2.358429 5.112964 5.551328 1.761843 0.000000 10.609588 2.612403 4.842335 5.011541 6.942092 2.898478 2.199312 4.108457 2.776130 4.068300 3.734430 5.438660 1.093671 3.471356 6.600504 6.124793 7.241905 7.335867 8.433691 8.517699 6.328739 8.993186 4.439459 2.450781 3.261128 4.794603 4.683327 4.424464 3.390613 5.518910 5.809684 1.753181 1.778440 0.000000 9.414039 4.629012 5.444820 6.316322 7.547464 3.506608 2.161446 4.032345 2.747489 3.503184 4.014839 4.560569 2.745052 1.093245 5.554797 6.346129 6.753653 5.628905 7.806225 6.848546 7.495641 7.828228 5.029314 3.672729 2.467323 3.251506 4.474681 3.725972 4.157813 3.941752 5.288474 2.472607 3.166589 3.724176 0.000000 8.061843 4.189790 4.347697 5.307144 6.268542 2.784258 2.211353 2.889348 2.820913 2.765031 3.127487 2.962114 3.472022 1.091249 3.985561 5.086247 5.259935 4.116256 6.350669 5.433688 6.344598 6.403545 3.978830 3.860851 3.017083 2.332781 3.819798 2.596099 3.687345 2.207496 3.694282 3.713475 3.777608 4.358933 1.761354 0.000000 9.729562 4.154329 4.167846 5.234862 6.197781 2.933625 2.195597 3.833238 3.497056 4.008545 2.750425 4.123135 2.704907 1.093655 5.426784 4.925917 6.597397 5.768991 7.816933 7.126803 6.316667 8.026753 4.813776 4.318250 3.725900 3.910279 5.092228 2.303990 2.765415 3.454826 4.522046 2.949384 2.540859 3.755234 1.761028 1.769068 0.000000 9.842671 0.967601 3.281834 3.129196 5.192009 2.000410 2.580651 3.240097 3.264786 3.897554 2.666688 4.502907 2.428676 3.957933 5.712913 4.598027 6.111498 6.747857 7.385501 7.927549 4.425152 8.187462 3.242485 2.929776 4.197234 4.783492 4.447026 3.667718 2.515480 4.867849 4.567536 3.474215 2.606987 1.988878 4.662347 4.534306 4.138832 0.000000 9.309519 4.924279 2.115149 3.178955 2.160657 4.214586 5.327414 4.602584 6.428816 5.985712 2.873920 3.927029 6.063738 5.200076 5.113108 1.078345 5.682574 6.030753 6.954406 7.246177 3.167268 7.631646 4.945150 6.937695 7.253005 6.111190 6.779604 2.565684 3.329772 3.844440 3.083673 6.939610 5.604817 6.572167 6.254785 4.955235 4.732484 5.274073 0.000000 4.873009 4.673961 4.424759 4.140424 4.742318 4.437703 5.643083 3.147832 5.373840 4.050903 4.936025 2.725073 6.933193 6.186060 2.155195 4.766304 1.085303 3.388890 2.139583 3.871996 4.337870 3.376800 2.568348 5.568427 6.237679 4.383769 3.880786 5.138165 5.950460 3.757430 2.605155 7.744609 7.331088 6.997010 7.032625 5.591170 6.711675 5.633267 5.358386 0.000000 8.938731 1.887774 2.049325 1.029075 3.208871 2.634152 4.085380 3.153943 4.654029 4.478378 2.675325 3.867448 4.548288 5.145245 4.934594 3.107990 4.956877 6.243241 6.251410 7.325217 2.180262 7.309142 2.695977 4.491109 5.734340 5.299025 4.869817 3.642505 3.033538 4.556749 3.423181 5.627033 4.543167 4.339421 6.107870 5.285781 5.243662 2.380569 4.086821 4.185133 0.000000 2.870843 6.927976 6.870566 6.586387 6.975281 6.672856 7.642673 5.201085 7.032609 5.569643 7.305258 4.682235 9.010906 8.064322 3.416618 7.091608 2.156920 3.870204 1.082995 3.405020 6.644882 2.153891 4.697688 7.222422 7.687689 5.662673 5.051054 7.382158 8.345497 5.522874 4.796116 9.690918 9.544008 9.062290 8.748769 7.324050 8.726492 7.893723 7.565814 2.470519 6.585480 0.000000 2.872776 7.926157 7.819292 8.246845 8.601793 6.969176 7.214969 5.555034 6.582369 5.196042 7.576819 4.695016 8.728896 6.873929 3.415327 8.059347 3.869761 2.158168 3.406036 1.083030 8.687356 2.152655 5.889160 7.287519 6.709127 4.460719 5.037614 7.140965 8.602926 4.701371 5.392342 9.021146 9.310249 9.197966 7.185927 5.870993 7.605511 8.773840 8.035296 4.955011 8.317080 4.297934 0.000000 9.358667 4.521231 3.193191 2.116206 2.160251 5.009377 6.551870 5.141201 7.125827 6.622290 4.557831 5.193948 7.093920 7.355290 5.934696 3.168227 5.556142 7.306480 6.660725 8.193041 1.078652 7.895470 4.554736 7.030941 8.207874 7.292812 6.892552 5.221479 4.946253 5.946599 4.309496 8.179704 6.921981 6.941578 8.403296 7.282458 7.304135 4.969665 4.192457 4.581601 2.640203 6.715567 9.241830 0.000000 4.874558 6.053327 5.786594 6.459705 6.912223 4.870434 5.048761 3.701928 4.769738 3.519742 5.328172 2.745883 6.562225 4.527844 2.152363 6.111289 3.388732 1.084644 3.871822 2.141545 7.076566 3.376181 4.380245 5.651906 4.983425 2.657559 3.862860 4.784612 6.304965 2.392619 3.584135 6.888644 7.023636 7.170877 4.957949 3.479610 5.172451 6.809680 6.001234 4.291731 6.578306 4.954792 2.471330 7.825349 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:6.1825,.0487,-.3311;-2.6206,-.299,-1.6047;-2.5231,1.7293,.4347;-2.4551,2.2392,-.8175;-2.1602,3.8985,.5848;-2.1169,-.6512,-.2827;-2.442,-2.1561,.0258;-.5596,-.5735,-.4263;-1.3793,-2.8578,-.8457;-.0992,-2.0445,-.6276;-2.7772,.3021,.724;.2018,.1386,.7141;-3.8669,-2.5754,-.3541;-2.2198,-2.4891,1.5154;1.6957,.1283,.4808;-2.3462,2.7615,1.2619;2.2606,.9365,-.5131;2.5431,-.6991,1.2226;3.6291,.9206,-.7688;3.9171,-.7307,.9843;-2.2276,3.545,-.7002;4.4424,.0804,-.014;-.3718,-.0072,-1.341;-1.6864,-2.8154,-1.8945;-1.2679,-3.9107,-.5751;.4192,-2.3956,.268;.6052,-2.1369,-1.4557;-2.4106,.1502,1.7356;-3.8587,.1572,.7125;-.0215,-.3407,1.6704;-.1213,1.1787,.7887;-4.0073,-3.6335,-.1162;-4.6244,-2.0144,.2027;-4.0663,-2.4674,-1.424;-2.2783,-3.5724,1.6503;-1.2457,-2.165,1.8856;-2.9907,-2.0409,2.1486;-3.5484,-.5639,-1.6773;-2.3513,2.6445,2.3338;1.6245,1.5908,-1.1006;-2.5296,1.5866,-1.6097;4.0554,1.5513,-1.5392;4.5633,-1.3761,1.5664;-2.1183,4.194,-1.5548;2.1308,-1.3322,2.0008; 0.3816321 0.1463325 0.1175152 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= 1.23D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.59D-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= 644 643 643 643 644 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50814024729 -1361.50814025 1 1.356324108034e+03 -7.154219385385e+03 2.441938720618e+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 4.3679 283.85 0.0009 0.000 85 86 0.70610 -1361.34762346 2 Singlet-A 4.9662 249.65 0.0001 0.000 84 86 0.70466 3 Singlet-A 5.0899 243.59 0.0085 0.000 84 87 -0.19462 84 88 0.30093 85 87 0.53052 85 88 0.28537 4 Singlet-A 5.5480 223.48 0.0355 0.000 83 86 0.69015 5 Singlet-A 5.5827 222.09 0.2096 0.000 83 86 0.10794 84 87 -0.24342 85 87 -0.33189 85 88 0.54818 6 Singlet-A 5.8244 212.87 0.0031 0.000 85 89 0.45459 85 90 -0.33075 85 91 -0.37549 85 93 0.13059 7 Singlet-A 5.9136 209.66 0.0002 0.000 85 89 0.52702 85 90 0.20854 85 91 0.34370 85 93 -0.19556 8 Singlet-A 6.0752 204.08 0.0039 0.000 75 86 0.50665 76 86 0.18786 77 86 -0.10602 78 86 0.14760 79 86 0.10302 81 86 0.11306 82 86 -0.37360 9 Singlet-A 6.1219 202.53 0.0029 0.000 85 90 0.43868 85 92 0.10089 85 93 0.52075 10 Singlet-A 6.1576 201.35 0.0230 0.000 75 86 0.40554 79 86 -0.28662 81 86 -0.19685 82 86 0.44911 PT35739.600S 2024-12-24T04:26:32.000 -101.56198 -19.15805 -14.47333 -14.45912 -14.36606 -10.30048 -10.29857 -10.26433 -10.25536 -10.24489 -10.20019 -10.19664 -10.19373 -10.19309 -10.19187 -10.18924 -10.18867 -10.18438 -10.16824 -10.16784 -10.16695 -10.16685 -9.47654 -7.24096 -7.23147 -7.23115 -1.16954 -1.06019 -0.97579 -0.93283 -0.90155 -0.86731 -0.85064 -0.80063 -0.79457 -0.76753 -0.75932 -0.71855 -0.71580 -0.69737 -0.69104 -0.68700 -0.64875 -0.63236 -0.62581 -0.59856 -0.57779 -0.56426 -0.55579 -0.54473 -0.52742 -0.51817 -0.50465 -0.49466 -0.48996 -0.48819 -0.47924 -0.46939 -0.46733 -0.44854 -0.44049 -0.43179 -0.42890 -0.42442 -0.41312 -0.40514 -0.39564 -0.38976 -0.38831 -0.37895 -0.37134 -0.36547 -0.36223 -0.35612 -0.35195 -0.34608 -0.34197 -0.33426 -0.32880 -0.32593 -0.32543 -0.32444 -0.30726 -0.27489 -0.25338 -0.07524 -0.03356 -0.02995 -0.02019 -0.01104 -0.00032 0.00297 0.00409 0.00735 0.01931 0.02091 0.02495 0.02657 0.03050 0.03550 0.04098 0.04356 0.04633 0.04839 0.04996 0.05550 0.05645 0.06228 0.06736 0.06799 0.07031 0.07390 0.07635 0.08384 0.08631 0.09129 0.09450 0.09849 0.10295 0.10503 0.10698 0.10744 0.11263 0.11498 0.11667 0.11898 0.12400 0.12729 0.12852 0.13136 0.13215 0.13534 0.13829 0.14273 0.14611 0.14651 0.14892 0.15538 0.15871 0.15966 0.16260 0.16766 0.16821 0.17086 0.17626 0.17796 0.17903 0.18116 0.18318 0.18544 0.18741 0.18839 0.19329 0.19748 0.19843 0.20090 0.20540 0.20826 0.21203 0.21344 0.21437 0.21693 0.21860 0.22147 0.22592 0.22659 0.22925 0.23027 0.23183 0.23719 0.24113 0.24360 0.24582 0.24845 0.24972 0.25214 0.25482 0.25698 0.25913 0.26397 0.26676 0.27223 0.27334 0.27645 0.28107 0.28281 0.28752 0.29074 0.29481 0.29761 0.29971 0.30368 0.30634 0.30998 0.31281 0.31610 0.32109 0.32658 0.32751 0.33013 0.33455 0.34157 0.34468 0.34859 0.35029 0.35912 0.36354 0.37416 0.38227 0.38739 0.39218 0.39315 0.39633 0.40727 0.41487 0.41817 0.42263 0.43045 0.43720 0.43955 0.44805 0.45418 0.45786 0.46205 0.47228 0.48238 0.48478 0.48996 0.50087 0.51509 0.51604 0.52499 0.52650 0.53399 0.53834 0.54904 0.55442 0.55945 0.56282 0.56469 0.57009 0.58061 0.58255 0.58678 0.59625 0.60342 0.60482 0.60633 0.61206 0.61756 0.62348 0.63257 0.63519 0.64012 0.64452 0.65332 0.65881 0.66151 0.66274 0.67109 0.67259 0.68056 0.68225 0.68808 0.69135 0.69417 0.70234 0.70638 0.71001 0.71303 0.71889 0.72187 0.72571 0.72827 0.73439 0.73692 0.74510 0.75190 0.75278 0.76183 0.76664 0.77283 0.77624 0.78194 0.79141 0.79493 0.80289 0.80992 0.81310 0.82665 0.82765 0.83121 0.84003 0.84377 0.84826 0.85641 0.86313 0.86796 0.87141 0.87484 0.87837 0.88547 0.89834 0.90847 0.90915 0.91210 0.92218 0.92834 0.93269 0.94140 0.94861 0.95374 0.95938 0.96920 0.98700 0.99185 1.01091 1.02530 1.03244 1.04557 1.04916 1.06080 1.06390 1.07212 1.08423 1.09229 1.09852 1.10317 1.11493 1.12288 1.13657 1.14692 1.14804 1.17019 1.17511 1.18027 1.19181 1.20200 1.20591 1.22073 1.22512 1.24152 1.26173 1.27358 1.27894 1.29589 1.30560 1.31297 1.31481 1.32240 1.33774 1.34679 1.35050 1.38126 1.39503 1.41337 1.41852 1.43893 1.44946 1.45380 1.46751 1.48299 1.48420 1.49144 1.50127 1.50547 1.51140 1.52425 1.53330 1.54241 1.54920 1.55628 1.55972 1.57116 1.57790 1.58162 1.59279 1.59984 1.61009 1.61563 1.61601 1.62373 1.62696 1.63471 1.64158 1.64647 1.65736 1.66384 1.66541 1.67259 1.67407 1.68685 1.68975 1.70120 1.70251 1.71558 1.72432 1.72858 1.73666 1.74349 1.74669 1.75270 1.76217 1.76668 1.77409 1.78146 1.79586 1.79688 1.80715 1.81419 1.82168 1.82799 1.83303 1.85006 1.85836 1.86980 1.87765 1.88799 1.89392 1.90861 1.92357 1.92551 1.92834 1.93956 1.94294 1.95562 1.95813 1.97131 1.97682 1.99056 2.00110 2.00636 2.01589 2.03000 2.03933 2.05132 2.06354 2.07391 2.07429 2.08351 2.09581 2.10660 2.11099 2.11805 2.13423 2.15011 2.16883 2.17061 2.19497 2.20203 2.21269 2.22057 2.23802 2.26165 2.26503 2.27110 2.27683 2.28583 2.29223 2.29706 2.31793 2.32500 2.33506 2.35082 2.36141 2.37282 2.39395 2.40340 2.40894 2.41629 2.42487 2.43050 2.43530 2.44762 2.46806 2.47363 2.47993 2.50326 2.51750 2.52243 2.53409 2.53695 2.54210 2.54799 2.57407 2.58127 2.58754 2.58917 2.60759 2.61603 2.62366 2.62754 2.63160 2.64013 2.64105 2.65644 2.66945 2.68176 2.68370 2.69633 2.70143 2.71455 2.72284 2.72659 2.73162 2.73761 2.75003 2.76213 2.76424 2.76764 2.78074 2.80529 2.80829 2.81743 2.82539 2.83477 2.83811 2.85179 2.86443 2.86966 2.88361 2.89144 2.90772 2.91090 2.91626 2.92765 2.93372 2.93525 2.93837 2.95225 2.98150 3.00856 3.02456 3.02825 3.03498 3.06389 3.08159 3.09384 3.09804 3.10750 3.12415 3.13960 3.14640 3.16196 3.17876 3.20179 3.22557 3.22925 3.27510 3.28338 3.29214 3.31738 3.32523 3.37159 3.38584 3.44286 3.47325 3.49326 3.49556 3.51027 3.60257 3.61588 3.65483 3.66481 3.68582 3.70923 3.75350 3.76447 3.78866 3.79130 3.80258 3.81085 3.82459 3.83395 3.85320 3.87053 3.87757 3.89561 3.92559 3.97704 3.99022 4.04687 4.07985 4.11749 4.14788 4.15139 4.16064 4.23735 4.27624 4.33557 4.35128 4.37448 4.44074 4.45833 4.74317 4.82099 4.83459 5.11492 5.24494 5.43346 5.44650 5.64844 9.77219 23.56765 23.74427 23.78699 23.86641 23.87613 23.89008 23.90725 23.91826 23.95182 23.95820 23.96319 23.97602 24.00202 24.00725 24.06554 24.08992 24.17009 25.82701 26.11108 26.59198 35.45194 35.48597 35.63762 49.97501 215.76388 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 0.341587 -0.304635 0.176364 -0.139847 -0.178691 0.737204 0.363506 0.197874 -0.636267 -0.610028 -0.655054 -0.910614 -0.497820 -0.688045 0.835764 0.041519 -0.678387 -0.202708 -0.843937 -0.657849 0.034807 0.761213 0.178130 0.170495 0.173771 0.181838 0.170852 0.223267 0.250069 0.164108 0.185791 0.174261 0.166918 0.162680 0.171815 0.167179 0.160601 0.282964 0.220793 0.163384 0.412384 0.178759 0.177675 0.222152 0.154158 1.00000 -15.8009 3.4383 0.4527 16.1770 -115.8520 -121.1398 -123.3045 -9.9783 2.6531 -12.7079 4.2467 -1.0410 -3.2057 -9.9783 2.6531 -12.7079 -272.4294 -1.8503 1.9536 -43.7170 13.6821 -5.2876 -35.2168 30.0689 -41.6771 -2.5038 -8392.6086 -3079.2492 -763.1494 -91.6827 103.5691 -10.1241 -217.8862 0.1068 -8.0828 -1762.4575 -1375.5681 -550.2490 -79.8957 81.2429 -80.8730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_trans CONF36 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5081402 RMSD=2.057e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.4840950189 -2.6575472412 -0.1523772247 0 2.3307149599 1.1154554728 1.8303029117 0 1.6928354229 2.5890030209 -0.5580612407 0 1.2261596154 3.1819496637 0.5658105308 0 0.4719039096 4.3284765036 -1.1439002796 0 2.2306302467 0.3988630884 0.5646537244 0 3.2057043835 -0.8319481424 0.5727840222 0 0.7853737199 -0.2037114288 0.5718891352 0 2.4222324156 -1.8055518723 1.4779845134 0 0.9673934483 -1.6831345433 1.0129006181 0 2.5686147637 1.398153911 -0.5513724759 0 -0.0235177352 -0.0672370369 -0.7373843088 0 4.5981602389 -0.5189159693 1.1325816771 0 3.3741959484 -1.4295862669 -0.8392385608 0 -1.3884681268 -0.7073298429 -0.6207625223 0 1.2226543516 3.3112151088 -1.5769746931 0 -2.3860799486 -0.1059805938 0.1559106686 0 -1.6818918326 -1.9177283533 -1.254481444 0 -3.6401090978 -0.6922788235 0.3050852697 0 -2.9315370487 -2.5227749917 -1.1198146538 0 0.4871956444 4.2213400603 0.1861085314 0 -3.895715532 -1.9007348391 -0.3363588819 0 0.2389818756 0.3398603342 1.345704249 0 2.5195399165 -1.4879872323 2.520020667 0 2.8101335469 -2.8244939694 1.4042574929 0 0.7891052093 -2.3469407184 0.163260249 0 0.2520924419 -1.9640859038 1.787363745 0 2.458998123 0.9623575095 -1.5406518643 0 3.5940431977 1.7513392207 -0.4303027981 0 0.5239865331 -0.5236718348 -1.5656318892 0 -0.1646635573 0.9870635288 -0.9829999988 0 5.2081777089 -1.4262951613 1.111048562 0 5.1211540851 0.2377552261 0.5388113795 0 4.5682940611 -0.1881339492 2.174602943 0 3.9061652233 -2.3814986533 -0.7614186615 0 2.4231456754 -1.6255068128 -1.3371762948 0 3.9685506908 -0.777342667 -1.485305079 0 3.2604626816 1.3025011913 2.0222283096 0 1.4392827455 3.063003531 -2.6037616401 0 -2.184532904 0.8362574113 0.6553582699 0 1.4493084852 2.7456401071 1.4707054153 0 -4.4048770215 -0.2173748941 0.9071446363 0 -3.1465913154 -3.4608757005 -1.6164753442 0 -0.0150447292 4.864746465 0.8912846954 0 -0.9273934079 -2.4021275789 -1.864844241 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:-5.4841,-2.6575,-.1524;2.3307,1.1155,1.8303;1.6928,2.589,-.5581;1.2262,3.182,.5658;.4719,4.3285,-1.1439;2.2306,.3989,.5647;3.2057,-.8319,.5728;.7854,-.2037,.5719;2.4222,-1.8056,1.478;.9674,-1.6831,1.0129;2.5686,1.3982,-.5514;-.0235,-.0672,-.7374;4.5982,-.5189,1.1326;3.3742,-1.4296,-.8392;-1.3885,-.7073,-.6208;1.2227,3.3112,-1.577;-2.3861,-.106,.1559;-1.6819,-1.9177,-1.2545;-3.6401,-.6923,.3051;-2.9315,-2.5228,-1.1198;.4872,4.2213,.1861;-3.8957,-1.9007,-.3364;.239,.3399,1.3457;2.5195,-1.488,2.52;2.8101,-2.8245,1.4043;.7891,-2.3469,.1633;.2521,-1.9641,1.7874;2.459,.9624,-1.5407;3.594,1.7513,-.4303;.524,-.5237,-1.5656;-.1647,.9871,-.983;5.2082,-1.4263,1.111;5.1212,.2378,.5388;4.5683,-.1881,2.1746;3.9062,-2.3815,-.7614;2.4231,-1.6255,-1.3372;3.9686,-.7773,-1.4853;3.2605,1.3025,2.0222;1.4393,3.063,-2.6038;-2.1845,.8363,.6554;1.4493,2.7456,1.4707;-4.4049,-.2174,.9071;-3.1466,-3.4609,-1.6165;-.015,4.8647,.8913;-.9274,-2.4021,-1.8648; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_trans CONF36 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 1994.5109941563 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 -0.0567452096 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.901563 0.000000 8.899393 2.877936 0.000000 8.924295 2.662589 1.353684 0.000000 9.233719 4.756529 2.204461 2.192381 0.000000 8.329031 1.457872 2.519211 2.958806 4.631861 0.000000 8.909056 2.477769 3.907747 4.475491 6.086925 1.570265 0.000000 6.771419 2.389955 3.146352 3.414239 4.856225 1.565859 2.500536 0.000000 8.117511 2.943601 4.897919 5.209398 6.950134 2.393811 1.543088 2.462967 0.000000 6.627900 3.218524 4.609267 4.892432 6.405995 2.476168 2.434801 1.554450 1.532268 0.000000 9.025189 2.410164 1.478227 2.496440 3.651585 1.535686 2.577395 2.647194 3.795188 3.808569 0.000000 6.072054 3.678884 3.167592 3.717153 4.442184 2.644567 3.567800 1.545033 3.729784 2.580025 2.983475 0.000000 10.386373 2.880849 4.578029 5.038653 6.760590 2.601934 1.533067 3.866661 2.551352 3.814734 3.260355 5.006066 0.000000 8.969336 3.833085 4.365214 5.277735 6.455339 2.573302 1.542520 3.193126 2.533201 3.047524 2.954309 3.662080 2.493087 0.000000 4.560361 4.812753 4.512668 4.834328 5.393886 3.965696 4.748316 2.530146 4.486900 3.028388 4.482899 1.512088 6.240948 4.822070 0.000000 9.090439 4.202226 1.334483 2.146684 1.336413 3.752916 5.071464 4.142890 6.078903 5.631709 2.554070 3.697539 5.779761 5.258192 4.886820 0.000000 4.025324 5.152053 4.940672 4.901712 5.433414 4.662183 5.654102 3.200111 5.268424 3.803634 5.226057 2.526099 7.064277 5.993583 1.400026 5.263372 0.000000 4.027247 5.900603 5.673131 6.146295 6.608036 4.897313 5.329767 3.515805 4.931814 3.494963 5.436565 2.538092 6.862492 5.096541 1.397413 5.990179 2.401565 0.000000 2.733466 6.422222 6.320770 6.225608 6.649526 5.976918 6.852469 4.460357 6.274317 4.765698 6.606942 3.815384 8.281539 7.145178 2.434606 6.573932 1.392332 2.787219 0.000000 2.733066 7.044942 6.915972 7.257524 7.650074 6.166147 6.587072 4.696312 5.993815 4.522735 6.778531 3.825245 8.110800 6.405939 2.434329 7.176471 2.786735 1.394930 2.425517 0.000000 9.115370 3.968433 2.161453 1.330629 1.334405 4.218316 5.751133 4.451833 6.460398 5.981387 3.584210 4.416510 6.345539 6.427992 5.334880 2.116055 5.194452 6.668463 6.418134 7.673086 0.000000 1.769057 7.249846 7.172085 7.271946 7.650575 6.605459 7.238716 5.061363 6.573992 5.051503 7.260610 4.303075 8.730013 7.302498 2.791306 7.409538 2.396345 2.396717 1.391816 1.389380 7.547363 0.000000 6.631916 2.282922 3.285827 3.108090 4.707594 2.140137 3.282070 1.092156 3.063801 2.175741 3.185290 2.138666 4.448073 4.211233 2.759020 4.282361 2.916390 3.943023 4.146751 4.932104 4.058591 4.994530 0.000000 8.518671 2.699867 5.174928 5.224948 7.172753 2.732605 2.166319 2.907217 1.093689 2.172246 4.214935 4.369938 2.680438 3.466767 5.074098 6.442020 5.618191 5.664236 6.593964 6.635769 6.494150 7.034541 3.149760 0.000000 8.440688 3.991811 5.865578 6.268120 7.945150 3.380945 2.195009 3.414819 1.092770 2.202624 4.659783 4.496518 2.930279 2.701335 5.119702 7.003910 5.995775 5.298057 6.881871 6.279232 7.518225 6.989384 4.077669 1.765113 0.000000 6.288811 4.140505 5.069573 5.560728 6.809587 3.127067 2.881469 2.181839 2.165342 1.092847 4.207504 2.582357 4.334762 2.920486 2.836343 5.935580 3.886355 2.880979 4.730323 3.939591 6.575255 4.732469 2.986588 3.047380 2.419233 0.000000 6.094861 3.715655 5.320468 5.377981 6.945284 3.315593 3.388328 2.204696 2.197807 1.091046 4.705382 3.169913 4.626614 4.114883 3.173318 6.331632 3.615819 3.604895 4.354753 4.347334 6.393652 4.660314 2.345933 2.429974 2.725921 1.752904 0.000000 8.838764 3.376867 2.049016 3.299040 3.928958 2.191344 2.871187 2.936591 4.095710 3.967889 1.086558 2.805029 3.730464 2.655365 4.293838 2.654618 5.243515 5.052104 6.583591 6.432816 4.182185 7.073189 3.694188 4.743091 4.809993 4.079622 4.950777 0.000000 10.095946 2.666587 2.081488 2.940367 4.110792 2.162874 2.798279 3.565843 4.203115 4.558260 1.091284 4.060575 2.933414 3.214630 5.559384 3.061299 6.289289 6.478952 7.671051 7.831135 4.016637 8.333244 4.050051 4.511341 4.991831 5.001589 5.467272 1.773047 0.000000 6.530525 4.181313 3.474212 4.332173 4.870720 2.881288 3.443758 2.177084 3.809220 2.861782 2.983729 1.092743 4.886642 3.077665 2.141026 3.898028 3.406855 2.627947 4.568118 4.016940 5.058170 4.789695 3.050048 4.648085 4.397783 2.526592 3.659412 2.439913 3.986213 0.000000 6.501498 3.762721 2.489395 3.025017 3.405312 2.911811 4.133842 2.176740 4.532899 3.520672 2.797518 1.091695 5.424772 4.287702 2.121293 2.771126 2.725170 3.288389 4.069162 4.471384 3.500326 4.762171 2.450442 5.059840 5.392252 3.652283 4.069138 2.682384 3.875238 1.759551 0.000000 10.836832 3.906100 5.591617 6.114710 7.786815 3.534903 2.157053 4.620238 2.835484 4.249688 4.208141 5.712651 1.093582 2.677148 6.857975 6.749361 7.767127 7.301390 8.915186 8.510815 7.418825 9.230436 5.278946 3.036080 2.791334 4.612385 5.030845 4.505016 3.883111 5.470009 6.251141 0.000000 11.015073 3.197633 4.299403 4.882621 6.417246 2.895125 2.194167 4.358323 3.513023 4.600903 3.008402 5.309364 1.094823 2.780452 6.679295 5.396388 7.524848 7.358223 8.813587 8.672797 6.121023 9.308222 4.949455 3.697536 3.932834 5.058492 5.487691 3.454894 2.358429 5.112964 5.551328 1.761843 0.000000 10.609588 2.612403 4.842335 5.011541 6.942092 2.898478 2.199312 4.108457 2.776130 4.068300 3.734430 5.438660 1.093671 3.471356 6.600504 6.124793 7.241905 7.335867 8.433691 8.517699 6.328739 8.993186 4.439459 2.450781 3.261128 4.794603 4.683327 4.424464 3.390613 5.518910 5.809684 1.753181 1.778440 0.000000 9.414039 4.629012 5.444820 6.316322 7.547464 3.506608 2.161446 4.032345 2.747489 3.503184 4.014839 4.560569 2.745052 1.093245 5.554797 6.346129 6.753653 5.628905 7.806225 6.848546 7.495641 7.828228 5.029314 3.672729 2.467323 3.251506 4.474681 3.725972 4.157813 3.941752 5.288474 2.472607 3.166589 3.724176 0.000000 8.061843 4.189790 4.347697 5.307144 6.268542 2.784258 2.211353 2.889348 2.820913 2.765031 3.127487 2.962114 3.472022 1.091249 3.985561 5.086247 5.259935 4.116256 6.350669 5.433688 6.344598 6.403545 3.978830 3.860851 3.017083 2.332781 3.819798 2.596099 3.687345 2.207496 3.694282 3.713475 3.777608 4.358933 1.761354 0.000000 9.729562 4.154329 4.167846 5.234862 6.197781 2.933625 2.195597 3.833238 3.497056 4.008545 2.750425 4.123135 2.704907 1.093655 5.426784 4.925917 6.597397 5.768991 7.816933 7.126803 6.316667 8.026753 4.813776 4.318250 3.725900 3.910279 5.092228 2.303990 2.765415 3.454826 4.522046 2.949384 2.540859 3.755234 1.761028 1.769068 0.000000 9.842671 0.967601 3.281834 3.129196 5.192009 2.000410 2.580651 3.240097 3.264786 3.897554 2.666688 4.502907 2.428676 3.957933 5.712913 4.598027 6.111498 6.747857 7.385501 7.927549 4.425152 8.187462 3.242485 2.929776 4.197234 4.783492 4.447026 3.667718 2.515480 4.867849 4.567536 3.474215 2.606987 1.988878 4.662347 4.534306 4.138832 0.000000 9.309519 4.924279 2.115149 3.178955 2.160657 4.214586 5.327414 4.602584 6.428816 5.985712 2.873920 3.927029 6.063738 5.200076 5.113108 1.078345 5.682574 6.030753 6.954406 7.246177 3.167268 7.631646 4.945150 6.937695 7.253005 6.111190 6.779604 2.565684 3.329772 3.844440 3.083673 6.939610 5.604817 6.572167 6.254785 4.955235 4.732484 5.274073 0.000000 4.873009 4.673961 4.424759 4.140424 4.742318 4.437703 5.643083 3.147832 5.373840 4.050903 4.936025 2.725073 6.933193 6.186060 2.155195 4.766304 1.085303 3.388890 2.139583 3.871996 4.337870 3.376800 2.568348 5.568427 6.237679 4.383769 3.880786 5.138165 5.950460 3.757430 2.605155 7.744609 7.331088 6.997010 7.032625 5.591170 6.711675 5.633267 5.358386 0.000000 8.938731 1.887774 2.049325 1.029075 3.208871 2.634152 4.085380 3.153943 4.654029 4.478378 2.675325 3.867448 4.548288 5.145245 4.934594 3.107990 4.956877 6.243241 6.251410 7.325217 2.180262 7.309142 2.695977 4.491109 5.734340 5.299025 4.869817 3.642505 3.033538 4.556749 3.423181 5.627033 4.543167 4.339421 6.107870 5.285781 5.243662 2.380569 4.086821 4.185133 0.000000 2.870843 6.927976 6.870566 6.586387 6.975281 6.672856 7.642673 5.201085 7.032609 5.569643 7.305258 4.682235 9.010906 8.064322 3.416618 7.091608 2.156920 3.870204 1.082995 3.405020 6.644882 2.153891 4.697688 7.222422 7.687689 5.662673 5.051054 7.382158 8.345497 5.522874 4.796116 9.690918 9.544008 9.062290 8.748769 7.324050 8.726492 7.893723 7.565814 2.470519 6.585480 0.000000 2.872776 7.926157 7.819292 8.246845 8.601793 6.969176 7.214969 5.555034 6.582369 5.196042 7.576819 4.695016 8.728896 6.873929 3.415327 8.059347 3.869761 2.158168 3.406036 1.083030 8.687356 2.152655 5.889160 7.287519 6.709127 4.460719 5.037614 7.140965 8.602926 4.701371 5.392342 9.021146 9.310249 9.197966 7.185927 5.870993 7.605511 8.773840 8.035296 4.955011 8.317080 4.297934 0.000000 9.358667 4.521231 3.193191 2.116206 2.160251 5.009377 6.551870 5.141201 7.125827 6.622290 4.557831 5.193948 7.093920 7.355290 5.934696 3.168227 5.556142 7.306480 6.660725 8.193041 1.078652 7.895470 4.554736 7.030941 8.207874 7.292812 6.892552 5.221479 4.946253 5.946599 4.309496 8.179704 6.921981 6.941578 8.403296 7.282458 7.304135 4.969665 4.192457 4.581601 2.640203 6.715567 9.241830 0.000000 4.874558 6.053327 5.786594 6.459705 6.912223 4.870434 5.048761 3.701928 4.769738 3.519742 5.328172 2.745883 6.562225 4.527844 2.152363 6.111289 3.388732 1.084644 3.871822 2.141545 7.076566 3.376181 4.380245 5.651906 4.983425 2.657559 3.862860 4.784612 6.304965 2.392619 3.584135 6.888644 7.023636 7.170877 4.957949 3.479610 5.172451 6.809680 6.001234 4.291731 6.578306 4.954792 2.471330 7.825349 0.000000 C17H23ClN3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s4;s19;s20;s21;s18;/rC:6.1825,.0487,-.3311;-2.6206,-.299,-1.6047;-2.5231,1.7293,.4347;-2.4551,2.2392,-.8175;-2.1602,3.8985,.5848;-2.1169,-.6512,-.2827;-2.442,-2.1561,.0258;-.5596,-.5735,-.4263;-1.3793,-2.8578,-.8457;-.0992,-2.0445,-.6276;-2.7772,.3021,.724;.2018,.1386,.7141;-3.8669,-2.5754,-.3541;-2.2198,-2.4891,1.5154;1.6957,.1283,.4808;-2.3462,2.7615,1.2619;2.2606,.9365,-.5131;2.5431,-.6991,1.2226;3.6291,.9206,-.7688;3.9171,-.7307,.9843;-2.2276,3.545,-.7002;4.4424,.0804,-.014;-.3718,-.0072,-1.341;-1.6864,-2.8154,-1.8945;-1.2679,-3.9107,-.5751;.4192,-2.3956,.268;.6052,-2.1369,-1.4557;-2.4106,.1502,1.7356;-3.8587,.1572,.7125;-.0215,-.3407,1.6704;-.1213,1.1787,.7887;-4.0073,-3.6335,-.1162;-4.6244,-2.0144,.2027;-4.0663,-2.4674,-1.424;-2.2783,-3.5724,1.6503;-1.2457,-2.165,1.8856;-2.9907,-2.0409,2.1486;-3.5484,-.5639,-1.6773;-2.3513,2.6445,2.3338;1.6245,1.5908,-1.1006;-2.5296,1.5866,-1.6097;4.0554,1.5513,-1.5392;4.5633,-1.3761,1.5664;-2.1183,4.194,-1.5548;2.1308,-1.3322,2.0008; 0.3816321 0.1463325 0.1175152 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= 1.22D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 9.57D-07 NBFU= 1069 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1183 1182 1182 1182 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51453269627 -1361.57157499821 -0.057042301947 -1361.57153809561 0.000036902602 -1361.57185121258 -0.000313116969 -1361.57188283237 -0.000031619789 -1361.57188654559 -0.000003713223 -1361.57188689342 -0.000000347830 -1361.57188691177 -0.000000018346 -1361.57188691542 -0.000000003652 -1361.57188691560 -0.000000000184 -1361.57188691583 -0.000000000222 -1361.57188691586 -0.000000000038 -1361.57188692 12 1.356051969626e+03 -7.154324832453e+03 2.442252559425e+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. PT37475.800S 2024-12-24T05:45:03.000 -101.56011 -19.15756 -14.47137 -14.45698 -14.36463 -10.29805 -10.29600 -10.26266 -10.25305 -10.24303 -10.19892 -10.19545 -10.19214 -10.19149 -10.19068 -10.18787 -10.18730 -10.18309 -10.16724 -10.16651 -10.16592 -10.16546 -9.47479 -7.23850 -7.23010 -7.22978 -1.16490 -1.05752 -0.97215 -0.92977 -0.89894 -0.86576 -0.84863 -0.79927 -0.79224 -0.76589 -0.75804 -0.71710 -0.71292 -0.69654 -0.68911 -0.68489 -0.64784 -0.63078 -0.62396 -0.59712 -0.57627 -0.56288 -0.55430 -0.54246 -0.52571 -0.51674 -0.50335 -0.49294 -0.48863 -0.48647 -0.47788 -0.46832 -0.46636 -0.44764 -0.43918 -0.43114 -0.42724 -0.42372 -0.41250 -0.40481 -0.39508 -0.38900 -0.38758 -0.37845 -0.37023 -0.36458 -0.36118 -0.35546 -0.35114 -0.34507 -0.34149 -0.33378 -0.32799 -0.32539 -0.32477 -0.32361 -0.30640 -0.27466 -0.25291 -0.07409 -0.03423 -0.03069 -0.02038 -0.01206 -0.00178 0.00181 0.00333 0.00627 0.01786 0.01998 0.02352 0.02545 0.02914 0.03408 0.03950 0.04258 0.04460 0.04699 0.04872 0.05423 0.05508 0.06141 0.06579 0.06681 0.06909 0.07261 0.07559 0.08280 0.08490 0.08960 0.09327 0.09622 0.10108 0.10319 0.10470 0.10634 0.11150 0.11295 0.11495 0.11640 0.12373 0.12521 0.12622 0.12857 0.12996 0.13349 0.13558 0.14020 0.14365 0.14535 0.14604 0.15186 0.15459 0.15577 0.15939 0.16210 0.16425 0.16747 0.17147 0.17357 0.17475 0.17763 0.17877 0.17990 0.18302 0.18311 0.18868 0.19109 0.19488 0.19618 0.19973 0.20135 0.20425 0.20775 0.20909 0.21093 0.21183 0.21737 0.21918 0.22038 0.22206 0.22529 0.22790 0.22874 0.23268 0.23573 0.23811 0.24093 0.24287 0.24404 0.24643 0.24919 0.25095 0.25567 0.25680 0.26151 0.26719 0.27016 0.27130 0.27227 0.27391 0.27970 0.28210 0.28668 0.28804 0.29101 0.29410 0.29740 0.30125 0.30712 0.30800 0.31045 0.31659 0.31909 0.31975 0.32082 0.32761 0.33047 0.33331 0.33746 0.34354 0.34905 0.34975 0.35184 0.35832 0.36404 0.36772 0.37102 0.37625 0.37920 0.38075 0.38400 0.38701 0.39208 0.39530 0.40110 0.40224 0.40772 0.41120 0.41256 0.41591 0.41945 0.42359 0.42494 0.42675 0.43271 0.44189 0.44409 0.44764 0.44952 0.45185 0.45660 0.46285 0.46666 0.46790 0.47517 0.47535 0.48014 0.48515 0.49581 0.49795 0.50218 0.50725 0.51126 0.51558 0.51815 0.52179 0.52556 0.53180 0.53721 0.53873 0.53971 0.54130 0.54358 0.54704 0.55278 0.55487 0.55648 0.56127 0.56234 0.56540 0.56885 0.57261 0.57632 0.57965 0.58175 0.58484 0.58773 0.59208 0.59672 0.59840 0.60156 0.60518 0.60907 0.61242 0.61459 0.61677 0.61805 0.62216 0.62547 0.63062 0.63596 0.64097 0.64267 0.64635 0.65058 0.65352 0.65812 0.66006 0.66116 0.66777 0.67487 0.67681 0.68060 0.68247 0.68837 0.69203 0.69516 0.70238 0.70364 0.70792 0.71223 0.71705 0.72069 0.72172 0.72849 0.73252 0.73537 0.74116 0.74397 0.74868 0.75438 0.76057 0.76710 0.77165 0.77545 0.77796 0.78451 0.78847 0.79155 0.79357 0.80066 0.80349 0.81193 0.81410 0.82323 0.82904 0.83312 0.84111 0.84305 0.84963 0.85512 0.85925 0.86696 0.87306 0.88173 0.88890 0.89034 0.89356 0.89714 0.91001 0.91498 0.91829 0.92391 0.93093 0.93578 0.94514 0.95137 0.95794 0.96390 0.97379 0.97623 0.97774 0.98465 0.99068 0.99294 0.99620 1.00702 1.01314 1.01676 1.01900 1.02766 1.03149 1.03814 1.04209 1.04735 1.05488 1.06034 1.06602 1.06821 1.07327 1.08033 1.08395 1.08838 1.09006 1.10068 1.10305 1.10821 1.11112 1.11516 1.11677 1.12333 1.12847 1.13903 1.14361 1.14555 1.15054 1.15505 1.15785 1.16026 1.16444 1.16777 1.17718 1.18143 1.18271 1.18804 1.18967 1.19323 1.19885 1.20061 1.20528 1.20760 1.21126 1.21853 1.21979 1.22593 1.22836 1.23818 1.24244 1.24735 1.25456 1.25770 1.26755 1.26860 1.27120 1.27549 1.27964 1.28824 1.28964 1.29583 1.30240 1.30396 1.30667 1.31222 1.31510 1.31792 1.32223 1.32770 1.33155 1.33852 1.34458 1.34687 1.35175 1.35995 1.36575 1.37184 1.37889 1.38613 1.38969 1.39284 1.40091 1.40247 1.40987 1.41574 1.41679 1.42087 1.42582 1.42854 1.42988 1.44394 1.44870 1.45522 1.46097 1.46650 1.47779 1.48060 1.48208 1.48220 1.49092 1.49578 1.49670 1.50100 1.50714 1.51218 1.51666 1.51837 1.52798 1.53245 1.53567 1.54190 1.55088 1.55888 1.56032 1.57149 1.57952 1.58010 1.58596 1.59001 1.60202 1.60777 1.61054 1.61583 1.62248 1.62679 1.63430 1.63859 1.64236 1.64966 1.65767 1.66381 1.66568 1.67956 1.68173 1.68901 1.69296 1.69774 1.70585 1.71405 1.72500 1.72783 1.73183 1.74689 1.75650 1.76663 1.77452 1.77917 1.78766 1.79530 1.80068 1.80413 1.81355 1.82212 1.82916 1.83701 1.84133 1.85870 1.86632 1.87535 1.89122 1.89323 1.90348 1.90435 1.91354 1.91758 1.92242 1.93322 1.93769 1.94581 1.95164 1.95599 1.96549 1.97199 1.97899 1.99020 1.99566 2.01195 2.01855 2.01950 2.02460 2.02936 2.03977 2.04586 2.05936 2.07094 2.07658 2.08414 2.09905 2.10413 2.10970 2.11208 2.12304 2.13755 2.14069 2.14640 2.15505 2.16122 2.17026 2.17558 2.18963 2.19115 2.19763 2.20824 2.21519 2.21720 2.23217 2.23660 2.24012 2.24342 2.25529 2.25909 2.27701 2.28500 2.29172 2.30651 2.32322 2.32755 2.33254 2.33630 2.35039 2.36783 2.37075 2.37971 2.38479 2.39306 2.40670 2.41137 2.41885 2.41968 2.42546 2.44341 2.45829 2.47302 2.48113 2.48947 2.49729 2.51198 2.51352 2.51796 2.54158 2.54954 2.56015 2.56515 2.57315 2.59209 2.61785 2.62500 2.64560 2.65840 2.66914 2.67416 2.68088 2.69014 2.70241 2.73417 2.76268 2.76991 2.78361 2.78792 2.80298 2.81012 2.81372 2.82224 2.82592 2.83287 2.84858 2.85969 2.86296 2.86561 2.87275 2.87826 2.88531 2.88605 2.89391 2.90606 2.91223 2.91566 2.91897 2.93275 2.93984 2.95306 2.95782 2.96661 2.97364 2.98360 2.99177 2.99330 3.00398 3.00774 3.01519 3.02511 3.02757 3.03475 3.04924 3.05285 3.06011 3.06746 3.07785 3.08367 3.09503 3.10329 3.11255 3.12099 3.12957 3.13980 3.14260 3.14717 3.15601 3.16428 3.17635 3.17901 3.18743 3.18962 3.20267 3.20406 3.20679 3.22062 3.23006 3.23606 3.23998 3.25057 3.25192 3.26088 3.27045 3.27505 3.27900 3.28302 3.29338 3.29645 3.31124 3.31613 3.32357 3.32634 3.33121 3.34143 3.34366 3.34627 3.36381 3.37056 3.37980 3.38932 3.39141 3.39713 3.40388 3.41130 3.41684 3.42117 3.43218 3.44471 3.44761 3.45675 3.46027 3.47566 3.48348 3.49510 3.49765 3.51031 3.52171 3.53458 3.54016 3.55114 3.55230 3.56061 3.56930 3.57361 3.58495 3.59114 3.59821 3.60986 3.61768 3.63126 3.63636 3.64457 3.65436 3.66012 3.67673 3.68226 3.69588 3.69850 3.71502 3.72932 3.73344 3.74264 3.75669 3.77286 3.77609 3.78283 3.79187 3.80695 3.81316 3.82168 3.83027 3.83483 3.85144 3.85380 3.86112 3.87635 3.89084 3.90091 3.90631 3.91695 3.92485 3.92910 3.94679 3.96180 3.97001 3.98034 3.98632 3.99068 3.99580 4.00286 4.01235 4.02267 4.03080 4.03712 4.04544 4.05517 4.07066 4.07344 4.08222 4.10431 4.11481 4.13777 4.14072 4.14949 4.15732 4.16968 4.18149 4.18599 4.19428 4.21516 4.22188 4.22674 4.24685 4.26271 4.26611 4.27278 4.27546 4.28895 4.29408 4.30902 4.32282 4.33178 4.33950 4.34689 4.35605 4.35826 4.37120 4.37364 4.38627 4.39566 4.39719 4.40858 4.41264 4.42332 4.43001 4.43386 4.45133 4.45685 4.46212 4.47481 4.47763 4.48268 4.49248 4.50803 4.51170 4.51472 4.52486 4.53451 4.55256 4.55332 4.57240 4.57284 4.58775 4.60427 4.61586 4.61787 4.62355 4.63313 4.65035 4.65387 4.66042 4.68187 4.69641 4.69783 4.70510 4.71915 4.73337 4.73667 4.75645 4.76126 4.78365 4.78872 4.80022 4.81649 4.82276 4.83286 4.84181 4.84720 4.85323 4.85831 4.87726 4.88504 4.89315 4.90876 4.92338 4.93518 4.93712 4.94134 4.96539 4.96983 4.98982 5.00947 5.01976 5.04341 5.07965 5.10146 5.14028 5.15305 5.16895 5.18324 5.19412 5.20557 5.23557 5.24718 5.26297 5.27883 5.31015 5.35892 5.37555 5.38177 5.41569 5.43054 5.43794 5.45088 5.48899 5.51805 5.56830 5.56950 5.58406 5.62309 5.65835 5.67794 5.69052 5.70361 5.73731 5.77811 5.79954 5.81851 5.83397 5.83579 5.84757 5.85915 5.87324 5.87890 5.88985 5.91397 5.93184 5.94352 5.94812 5.96080 6.02292 6.02635 6.04078 6.18339 6.21149 6.26153 6.34483 6.45560 6.58602 6.58990 6.73169 7.08424 7.11757 7.13814 7.15025 7.18241 7.18576 7.19615 7.21512 7.22160 7.23847 7.24917 7.26817 7.28296 7.29734 7.30530 7.31533 7.33252 7.34666 7.35475 7.36459 7.37272 7.38845 7.39348 7.40294 7.40863 7.42359 7.43512 7.45458 7.45921 7.48017 7.49685 7.53675 7.55589 7.56711 7.58310 7.60513 7.62094 7.62679 7.63408 7.66384 7.70872 7.72291 7.73920 7.75904 7.77954 7.80947 7.81639 7.85656 7.86630 7.87555 7.88140 7.90286 7.90952 7.91508 7.92295 7.94590 7.96411 7.96841 7.98979 8.01839 8.02451 8.04427 8.05878 8.12148 8.13927 8.17165 8.22445 8.25207 8.27886 8.28645 8.31168 8.34028 8.35008 8.39529 8.43674 8.45362 8.46893 8.54790 8.62284 8.66124 8.75901 8.79788 8.81907 8.89133 9.27457 9.36726 10.02011 10.09818 10.40075 10.43023 10.50392 10.52384 10.57981 10.61550 10.72267 10.83066 10.85693 10.95332 11.08795 11.29294 11.49882 12.27434 14.51385 14.55786 14.56631 14.89404 15.09210 24.00286 24.30897 24.39045 24.42730 24.44388 24.46115 24.49984 24.51898 24.57515 24.61911 24.93513 24.95369 24.95685 25.14020 25.35924 25.39685 25.77712 26.03033 27.05403 28.08544 36.11719 36.17358 36.31472 50.34442 216.03125 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 -0.344269 -0.824904 -0.233237 -0.524616 -0.915795 0.972440 -0.523553 0.202956 -0.106713 -0.331617 0.369688 -0.736778 -0.350447 -0.561769 0.732425 0.552806 -0.348285 -0.278368 -0.745068 -0.753280 0.608150 0.946422 0.095876 0.155366 0.142196 0.179841 0.143200 0.194258 0.168434 0.146455 0.232567 0.162770 0.155562 0.170207 0.160942 0.176361 0.170962 0.280943 0.249686 0.162641 0.326889 0.160600 0.163508 0.239108 0.155443 1.00000 -15.7524 3.5253 0.3962 16.1470 -115.8806 -120.5292 -122.9313 -10.1420 2.8125 -12.3623 3.8997 -0.7488 -3.1509 -10.1420 2.8125 -12.3623 -272.2861 1.4529 1.3431 -44.2404 14.6995 -5.1120 -35.3769 30.2856 -41.0321 -2.2668 -8388.8994 -3062.9296 -761.6411 -93.7824 106.0112 -17.2040 -213.6744 1.1682 -6.8140 -1757.0776 -1372.4305 -549.5528 -77.6308 80.1774 -80.9004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_trans CONF36 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5718869 RMSD=2.923e-09 Dipole=4.9694417,3.9570663,0.0561526 Quadrupole=-2.9359017,8.5019741,-5.5660724,4.298325,-2.7668067,8.4103465 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.4840950189 -2.6575472412 -0.1523772247 0 2.3307149599 1.1154554728 1.8303029117 0 1.6928354229 2.5890030209 -0.5580612407 0 1.2261596154 3.1819496637 0.5658105308 0 0.4719039096 4.3284765036 -1.1439002796 0 2.2306302467 0.3988630884 0.5646537244 0 3.2057043835 -0.8319481424 0.5727840222 0 0.7853737199 -0.2037114288 0.5718891352 0 2.4222324156 -1.8055518723 1.4779845134 0 0.9673934483 -1.6831345433 1.0129006181 0 2.5686147637 1.398153911 -0.5513724759 0 -0.0235177352 -0.0672370369 -0.7373843088 0 4.5981602389 -0.5189159693 1.1325816771 0 3.3741959484 -1.4295862669 -0.8392385608 0 -1.3884681268 -0.7073298429 -0.6207625223 0 1.2226543516 3.3112151088 -1.5769746931 0 -2.3860799486 -0.1059805938 0.1559106686 0 -1.6818918326 -1.9177283533 -1.254481444 0 -3.6401090978 -0.6922788235 0.3050852697 0 -2.9315370487 -2.5227749917 -1.1198146538 0 0.4871956444 4.2213400603 0.1861085314 0 -3.895715532 -1.9007348391 -0.3363588819 0 0.2389818756 0.3398603342 1.345704249 0 2.5195399165 -1.4879872323 2.520020667 0 2.8101335469 -2.8244939694 1.4042574929 0 0.7891052093 -2.3469407184 0.163260249 0 0.2520924419 -1.9640859038 1.787363745 0 2.458998123 0.9623575095 -1.5406518643 0 3.5940431977 1.7513392207 -0.4303027981 0 0.5239865331 -0.5236718348 -1.5656318892 0 -0.1646635573 0.9870635288 -0.9829999988 0 5.2081777089 -1.4262951613 1.111048562 0 5.1211540851 0.2377552261 0.5388113795 0 4.5682940611 -0.1881339492 2.174602943 0 3.9061652233 -2.3814986533 -0.7614186615 0 2.4231456754 -1.6255068128 -1.3371762948 0 3.9685506908 -0.777342667 -1.485305079 0 3.2604626816 1.3025011913 2.0222283096 0 1.4392827455 3.063003531 -2.6037616401 0 -2.184532904 0.8362574113 0.6553582699 0 1.4493084852 2.7456401071 1.4707054153 0 -4.4048770215 -0.2173748941 0.9071446363 0 -3.1465913154 -3.4608757005 -1.6164753442 0 -0.0150447292 4.864746465 0.8912846954 0 -0.9273934079 -2.4021275789 -1.864844241