Gaussian 16 GINC-HAMILTON13 APULGAR Optimization fenbuconazole CONF4 octanol EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 88 88 644 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C19H18ClN4)] C1[X(C19H18ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.6830999999998 1 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:.072,-4.7313,2.1329;.8786,3.2571,-1.0428;2.1106,2.9646,-.5939;2.1901,3.7497,-2.6201;-1.6368,1.4082,-2.9227;-.8321,1.5436,-.4396;-2.0893,1.4134,.4555;-.2964,2.9847,-.2394;.2776,.5383,-.1501;-2.9255,.1444,.2801;-2.2436,-1.1157,.7334;-1.2752,1.4404,-1.8316;.6763,.3274,1.167;.954,-.1228,-1.1682;-1.6856,-2.002,-.1811;-2.1111,-1.3969,2.0903;1.7101,-.5469,1.4595;1.9959,-.9934,-.8762;.9137,3.7324,-2.2691;2.3743,-1.2135,.4381;-.9771,-3.1183,.2374;-1.4115,-2.5092,2.5304;2.9021,3.2737,-1.5679;-.8376,-3.3562,1.595;-2.7301,2.2718,.241;-1.7801,1.5188,1.4966;-1.0588,3.7163,-.5017;-.023,3.13,.8038;-3.2444,.0466,-.7602;-3.8384,.2936,.861;.1815,.839,1.9825;.6753,.02,-2.205;-1.7851,-1.8119,-1.2431;-2.5492,-.7306,2.8246;1.9968,-.7073,2.4908;2.5055,-1.504,-1.6831;.0722,4.0519,-2.8631;3.181,-1.8974,.668;-.5366,-3.7875,-.4896;-1.3108,-2.7083,3.589;3.9745,3.1747,-1.5599;2.557,4.0754,-3.5081; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517877/Gau-3350587.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517877/" 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 fenbuconazole CONF4 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 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 3 2 2 2 2 0 0 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 -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 1 2 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 42 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7343 1.3435 1.4492 1.3157 1.2925 1.3239 1.3568 1.0145 1.1498 1.5488 1.5505 1.525 1.4645 1.5298 1.0924 1.0912 1.0887 1.0882 1.3922 1.3897 1.5028 1.0925 1.0922 1.3904 1.392 1.3851 1.0824 1.3887 1.0831 1.3868 1.0835 1.3858 1.084 1.3888 1.0824 1.3853 1.0823 1.0785 1.0822 1.3853 1.0819 1.3862 1.0819 1.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 19 19 23 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 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 23 23 23 24 24 24 8 19 19 23 23 42 42 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.1565 111.4456 127.3179 104.9351 107.2003 125.8039 126.9885 106.4951 115.1847 107.3245 109.6803 107.0246 110.7443 116.5625 107.2565 108.2572 107.9751 110.1439 106.1229 112.5332 107.935 107.6172 110.5818 109.5562 108.4903 119.1989 121.918 118.7918 114.3866 110.0548 106.4135 110.1583 109.4762 105.9484 121.2113 120.4379 118.3056 120.6034 120.6805 118.7153 120.6213 120.8813 118.4943 121.3062 119.7403 118.9415 121.3138 119.8457 118.8351 120.3111 119.4957 120.1932 120.2693 119.4852 120.2441 106.1164 126.8432 127.038 119.3905 120.2413 120.3681 119.0407 120.2071 120.7512 119.0229 120.3541 120.6219 110.3023 125.6052 124.0925 119.5322 119.4942 120.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 5 5 12 12 6 6 4 4 -1 -2 179.2399 estimate D2E/DX2|estimate D2E/DX2 177.5758 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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 42 42 19 19 42 42 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 19 19 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 2 37 3 41 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.1501 0.1739 -87.0563 150.6454 33.7395 89.4043 -32.894 -149.7999 -0.0697 -179.5369 -176.8158 3.717 -0.2079 179.7016 -0.059 179.4068 -179.1296 0.3362 0.1733 -179.7378 179.2296 -0.6815 171.272 50.1686 -63.9531 -66.9002 171.9964 57.8747 56.927 -64.1764 -178.2981 -179.0261 -58.2343 61.2969 55.7168 176.5086 -63.9603 -64.4772 56.3146 175.8457 -47.4061 136.1118 72.6873 -103.7948 -169.4102 14.1076 67.769 -56.8621 -171.2221 -171.5086 63.8602 -50.4998 -56.0424 179.3265 64.9665 -177.9248 2.4007 -1.3318 178.9936 177.4421 -3.2144 0.9461 -179.7104 -102.6692 74.844 21.907 -160.5798 138.0295 -44.4573 175.5619 -3.1601 -2.0028 179.2752 -175.8222 3.3188 1.762 -179.0969 0.7838 -179.1984 -179.5354 0.4824 -0.0094 179.5681 -179.3683 0.2092 0.6447 -179.0028 179.3767 -0.2708 -0.1692 179.4618 -179.3187 0.3123 0.171 -179.915 -179.8469 0.067 -0.5554 179.5308 179.8703 -0.0435 -178.8157 1.0166 0.8298 -179.3379 178.5828 -1.2496 -1.0471 179.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 668 A 644 A 1025 668 2185.3781772314 42 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= 644 RedAO= T EigKep= 1.04D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 8.64D-07 NBFU= 641 Berny optimization. local minimum Step number 19 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00496 0.00666 0.00884 0.01031 0.01285 0.01625 0.01672 0.01820 0.02099 0.02206 0.02234 0.02239 0.02247 0.02251 0.02255 0.02259 0.02262 0.02269 0.02271 0.02273 0.02275 0.02286 0.02293 0.02362 0.02438 0.02584 0.02635 0.02686 0.03502 0.03943 0.04364 0.04757 0.04849 0.05119 0.05586 0.05882 0.07411 0.07887 0.08592 0.08814 0.09151 0.09522 0.09732 0.12864 0.12981 0.13694 0.15602 0.15765 0.15993 0.15998 0.15999 0.16000 0.16002 0.16007 0.16026 0.16030 0.16080 0.16175 0.18576 0.20251 0.21362 0.22000 0.22044 0.22096 0.22263 0.22586 0.23408 0.24005 0.24395 0.24953 0.25234 0.25400 0.25752 0.27275 0.27386 0.29644 0.30009 0.30789 0.32295 0.33873 0.34556 0.34567 0.34613 0.34825 0.34990 0.35128 0.35527 0.35600 0.35711 0.35716 0.35729 0.35741 0.35766 0.35858 0.36031 0.36362 0.36365 0.37443 0.38034 0.43097 0.43208 0.43324 0.43670 0.45225 0.46309 0.47116 0.47397 0.47565 0.47739 0.47959 0.48012 0.48123 0.49101 0.51837 0.52141 0.56912 0.59969 0.66369 1.34331 -8.68813271e-08 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 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 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 3.34372 2.58441 2.76713 2.50195 2.46351 2.52401 2.58406 1.91998 2.17839 2.95449 2.95545 2.90382 2.77872 2.91369 2.06661 2.06409 2.05880 2.05534 2.64319 2.63673 2.85794 2.06658 2.06783 2.63890 2.64439 2.62762 2.04651 2.63686 2.04759 2.63286 2.04869 2.63097 2.05108 2.63726 2.04867 2.62952 2.04914 2.03746 2.04899 2.62534 2.04610 2.62871 2.04679 2.03651 2.10885 1.94123 2.23142 1.82687 1.87286 2.19473 2.21551 1.85503 1.99647 1.87883 1.92648 1.86837 1.93268 2.03127 1.86936 1.87993 1.89376 1.91853 1.86367 1.96915 1.88257 1.86133 1.93193 1.90667 1.91030 2.08040 2.12681 2.07570 2.00179 1.91859 1.85840 1.92013 1.90140 1.85699 2.11808 2.09882 2.06567 2.10333 2.10098 2.07876 2.10446 2.10298 2.07558 2.11721 2.08928 2.07632 2.11759 2.08949 2.07596 2.09961 2.08689 2.09667 2.09763 2.08604 2.09945 1.85576 2.20904 2.21837 2.08533 2.09771 2.10015 2.07334 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-0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00005 -0.00001 -0.00000 -0.00004 -0.00012 -0.00010 -0.00012 -0.00010 -0.00014 -0.00012 0.00002 0.00003 0.00004 0.00005 0.00006 0.00007 0.00004 0.00005 0.00006 0.00008 0.00005 0.00006 0.00003 -0.00005 -0.00004 -0.00003 -0.00002 -0.00005 0.00002 -0.00005 0.00002 -0.00009 -0.00001 0.00010 0.00008 0.00003 0.00001 -0.00010 -0.00007 -0.00003 0.00000 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 3.34374 2.58442 2.76711 2.50194 2.46350 2.52401 2.58406 1.91998 2.17839 2.95448 2.95546 2.90380 2.77872 2.91369 2.06661 2.06409 2.05880 2.05534 2.64318 2.63673 2.85794 2.06658 2.06783 2.63890 2.64439 2.62762 2.04651 2.63685 2.04760 2.63287 2.04869 2.63098 2.05108 2.63726 2.04867 2.62953 2.04914 2.03746 2.04899 2.62533 2.04610 2.62871 2.04678 2.03651 2.10884 1.94122 2.23144 1.82687 1.87286 2.19472 2.21551 1.85504 1.99646 1.87886 1.92648 1.86835 1.93267 2.03126 1.86938 1.87993 1.89378 1.91853 1.86365 1.96916 1.88257 1.86133 1.93192 1.90670 1.91026 2.08041 2.12681 2.07570 2.00180 1.91859 1.85842 1.92011 1.90139 1.85697 2.11808 2.09882 2.06567 2.10333 2.10099 2.07876 2.10446 2.10298 2.07558 2.11722 2.08928 2.07632 2.11760 2.08949 2.07596 2.09961 2.08688 2.09667 2.09763 2.08604 2.09944 1.85576 2.20906 2.21835 2.08532 2.09771 2.10014 2.07334 2.10523 2.10451 2.07186 2.10782 2.10348 1.92805 2.19118 2.16395 2.08100 2.08204 2.12014 3.12438 3.10266 3.08663 0.00274 -1.59921 2.54465 0.49415 1.47425 -0.66508 -2.71557 -0.00052 3.13701 -3.07936 0.05818 -0.00386 3.13359 -0.00183 -3.13934 -3.13003 0.01565 0.00370 -3.13382 3.13169 -0.00583 3.07716 0.95557 -1.04359 -1.07570 3.08589 1.08674 1.08008 -1.04151 -3.04067 3.09751 -1.07422 1.03046 0.92332 3.03478 -1.14373 -1.18144 0.93002 3.03470 -0.90294 2.26397 1.18786 -1.92842 -3.02951 0.13739 1.31251 -0.86164 -2.86630 -2.86203 1.24701 -0.75765 -0.82992 -3.00407 1.27446 3.13828 0.01278 -0.02788 3.12980 3.13623 -0.02556 0.01988 3.14129 -1.89459 1.20883 0.27876 -2.90101 2.30810 -0.87167 3.07321 -0.03886 -0.03091 3.14020 -3.07632 0.04688 0.02823 -3.13175 0.01596 -3.11776 -3.14152 0.00795 0.00009 3.12892 -3.12162 0.00721 0.00801 -3.11834 3.12030 -0.00605 -0.00272 3.13052 -3.12606 0.00718 0.00435 -3.13309 3.13802 0.00059 -0.01232 3.12511 -3.14106 -0.00363 -3.11925 0.01874 0.00710 -3.13810 3.11667 -0.02131 -0.01658 3.12862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000946 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.650432e-10 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 1 2 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 42 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7694 1.3676 1.4643 1.324 1.3036 1.3356 1.3674 1.016 1.1528 1.5635 1.564 1.5366 1.4704 1.5419 1.0936 1.0923 1.0895 1.0876 1.3987 1.3953 1.5124 1.0936 1.0942 1.3964 1.3993 1.3905 1.083 1.3954 1.0835 1.3932 1.0841 1.3923 1.0854 1.3956 1.0841 1.3915 1.0844 1.0782 1.0843 1.3893 1.0828 1.3911 1.0831 1.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 19 19 23 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 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 23 23 23 24 24 24 8 19 19 23 23 42 42 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 120.8282 111.224 127.851 104.6719 107.3071 125.7486 126.9393 106.2855 114.3893 107.6492 110.3789 107.0495 110.7345 116.3832 107.1063 107.7123 108.5045 109.9236 106.7803 112.8238 107.8631 106.6462 110.6913 109.2444 109.452 119.1983 121.8574 118.9288 114.6939 109.9273 106.4785 110.0151 108.9422 106.3979 121.3572 120.2536 118.3541 120.512 120.3775 119.1041 120.5764 120.4918 118.9218 121.3074 119.7072 118.9642 121.3291 119.719 118.9437 120.2985 119.5697 120.1302 120.1854 119.5212 120.2894 106.3272 126.5689 127.1034 119.4804 120.1897 120.3295 118.7939 120.6211 120.5792 118.7087 120.7693 120.5203 110.4693 125.5454 123.9849 119.2323 119.2926 121.4747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 5 12 6 4 -1 179.0127 -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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 42 42 19 19 42 42 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 19 19 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 2 37 3 41 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 176.8468 0.1548 -91.6273 145.7981 28.3111 84.4666 -38.1079 -155.595 -0.0278 179.7395 -176.43 3.3373 -0.2196 179.5419 -0.1061 -179.8717 -179.3385 0.8959 0.2118 -179.5542 179.4323 -0.3336 176.3143 54.7577 -59.7861 -61.627 176.8165 62.2726 61.8899 -59.6666 -174.2105 177.4761 -61.5464 59.0444 52.9038 173.8813 -65.5279 -67.6909 53.2867 173.8775 -51.7278 129.7217 68.0664 -110.4841 -173.5703 7.8792 75.2 -49.3698 -164.2288 -163.9854 71.4448 -43.4142 -47.5535 -172.1233 73.0177 179.8054 0.7293 -1.6012 179.3227 179.6954 -1.462 1.1411 179.9837 -108.5487 69.26 15.9747 -166.2165 132.2492 -49.9421 176.0763 -2.2311 -1.7729 179.9197 -176.2544 2.6897 1.6194 -179.4365 0.9173 -178.6314 -179.9949 0.4563 0.0062 179.2746 -178.8544 0.414 0.4593 -178.6666 178.779 -0.3469 -0.1566 179.3642 -179.1087 0.4121 0.2491 -179.5127 179.7953 0.0335 -0.708 179.0535 -179.9707 -0.2092 -178.7192 1.0741 0.4071 -179.7996 178.5717 -1.2216 -0.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0558556626 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 0 319.6830999999998 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10.104679 2.143754 3.238334 2.153127 3.148472 3.603146 4.758860 2.856319 4.443859 5.842487 6.708307 3.114393 5.520777 4.591148 6.850699 7.680685 6.520442 5.753566 1.078471 6.627442 7.881967 8.622025 3.208075 8.693784 4.545022 5.371668 2.639713 3.782195 5.609241 6.579226 5.815052 4.129517 6.360607 7.879973 7.417386 6.179112 0.000000 4.454499 5.898866 5.135917 6.609357 6.857918 5.401118 6.227595 6.062251 3.877089 6.450544 5.481007 6.103046 3.387085 3.388239 4.941255 5.502766 2.148011 2.146227 6.742560 1.082231 4.354968 4.993344 5.640637 4.374508 7.246088 6.080248 7.131511 5.963169 6.863276 7.355965 4.267638 4.267230 5.321825 6.232748 2.478196 2.477621 7.584708 0.000000 2.852829 7.206616 7.253324 8.293636 5.841753 5.339515 5.509429 6.781137 4.414878 4.664723 3.398286 5.447729 4.598730 4.014076 2.145611 3.853592 4.398707 3.790805 7.862551 3.995009 1.081909 3.394063 7.927670 2.149971 6.485383 5.800717 7.522032 7.056169 4.701677 5.420500 5.294474 4.348401 2.455538 4.937499 4.978853 3.986641 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5.725572 2.399105 3.586870 4.548485 3.284156 0.000000 4.873483 6.444924 6.776779 8.448674 6.309263 4.332635 3.153082 5.205468 4.368632 2.724289 2.154565 5.364615 3.871614 5.433538 3.388024 1.085386 4.593798 5.977280 7.550831 5.614089 3.870899 2.139870 8.004851 3.375506 3.836045 2.592897 5.639930 4.841606 3.759935 2.622533 3.336112 6.086988 4.289798 0.000000 4.321048 5.370503 4.729581 6.637167 6.885044 4.676214 5.067609 5.143668 3.399920 5.412208 4.507754 5.860587 2.143943 3.863981 4.494306 4.200660 1.084109 3.392085 6.487110 2.154493 4.168807 3.850927 5.632577 3.816221 6.082563 4.566361 6.182214 4.677852 6.035329 6.200258 2.452230 4.947317 5.136506 4.678836 0.000000 5.979103 5.246964 4.973655 5.504414 5.208375 4.710132 5.819416 5.602388 3.401019 5.847735 5.304859 4.802258 3.866204 2.148019 4.412369 6.077601 3.394022 1.084356 5.571613 2.152696 4.402242 6.087203 5.135684 5.296318 6.711039 6.150502 6.520883 5.978009 5.673668 6.928670 4.949084 2.453707 4.087154 6.926733 4.294088 0.000000 10.313962 2.148564 3.262142 2.164227 3.085300 3.566366 4.799402 2.880109 4.349745 5.910167 6.818553 3.057901 5.405674 4.516295 7.076427 7.718115 6.404442 5.673060 1.078180 6.526119 8.125696 8.697204 3.227198 8.856975 4.645420 5.375612 2.710555 3.824526 5.680497 6.626959 5.693032 4.090344 6.655571 7.830893 7.297089 6.118965 0.000000 4.592830 5.966854 5.303330 6.600540 6.872421 5.425302 6.222640 6.139109 3.888972 6.316449 5.373137 6.123192 3.398799 3.400118 4.699331 5.565129 2.155266 2.153056 6.714526 1.084280 4.163955 5.133172 5.749035 4.402499 7.258324 6.121268 7.201251 6.068760 6.553997 7.291734 4.283688 4.283979 4.947697 6.358773 2.485012 2.485931 7.486586 0.000000 2.870196 7.478128 7.525813 8.642561 6.427753 5.571968 5.602689 6.980540 4.563723 4.690895 3.412551 5.899973 4.543508 4.233653 2.156447 3.868286 4.177066 3.846345 8.182344 3.809117 1.082752 3.405576 8.250492 2.152420 6.595152 5.796075 7.761733 7.120057 4.710696 5.411612 5.205290 4.705881 2.469817 4.953615 4.626559 4.087064 8.525927 4.021191 0.000000 2.872447 7.855662 7.815945 9.653374 7.991762 5.969762 5.219211 6.893352 5.373461 4.681267 3.416077 7.040651 4.482759 6.119969 3.870048 2.157404 4.445330 6.099286 9.011536 5.322184 3.405209 1.083113 8.964018 2.153710 6.102254 4.641362 7.576772 6.434789 5.531747 4.826261 4.191332 6.964827 4.954077 2.471707 4.117347 6.934360 9.478225 5.674640 4.297625 0.000000 9.777781 3.165746 2.119979 2.163028 6.235955 5.277693 6.686923 4.511900 4.833035 7.827042 8.000968 5.692440 5.061394 4.773169 8.015992 8.473628 5.259883 4.975138 3.210443 5.224032 8.462293 8.904052 1.077676 8.876827 7.094922 6.706600 5.198959 4.643428 7.952182 8.743835 5.491273 5.020139 7.903151 8.721407 5.817213 5.348760 4.225646 5.759851 8.696808 9.453906 0.000000 11.003260 3.112256 3.171508 1.016010 5.105289 5.246550 6.717616 4.510598 5.343779 7.814211 8.371417 5.011838 6.147189 5.123455 8.377318 9.168143 6.704659 5.775107 2.098062 6.543073 9.133704 9.873291 2.138224 9.833853 6.836122 7.095214 4.771401 5.141092 7.643723 8.683831 6.618639 4.827897 7.977922 9.409634 7.516687 5.980078 2.579923 7.258912 9.343518 10.599721 2.581701 0.000000 C19H18ClN4(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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:5.188,-1.3668,-.0615;-3.4943,-.0745,-.7322;-3.3197,-1.3608,-1.1626;-4.9897,-1.2239,.2545;-2.4129,2.1551,2.0373;-1.3839,1.1909,-.1739;-.4834,2.304,-.8021;-2.5827,.9895,-1.1578;-.6637,-.144,.0724;.7339,2.752,.0315;1.8884,1.7751,.0393;-1.9395,1.7216,1.0798;.0478,-.7388,-.9747;-.7233,-.7967,1.3042;2.2032,1.0312,1.1784;2.6412,1.5641,-1.1212;.7129,-1.9445,-.781;-.064,-2.0114,1.4965;-4.5009,.0121,.1234;.6621,-2.5855,.4576;3.2149,.0735,1.1609;3.6588,.6147,-1.1614;-4.2458,-2.0429,-.549;3.9237,-.1296,-.0165;-1.1226,3.1736,-.978;-.154,1.9513,-1.782;-3.1616,1.9076,-1.2523;-2.2005,.7002,-2.1342;.423,2.9722,1.0566;1.073,3.6992,-.3987;.1002,-.2581,-1.9437;-1.2672,-.3587,2.1327;1.6349,1.178,2.0899;2.4216,2.1368,-2.0167;1.2782,-2.3807,-1.5967;-.112,-2.4979,2.4644;-4.8498,.9052,.6166;1.1878,-3.5216,.609;3.4354,-.512,2.0446;4.2291,.4517,-2.0676;-4.4164,-3.102,-.6527;-5.7778,-1.4919,.8371; 0.4544738 0.1471019 0.1285009 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= 661 660 661 661 661 MxSgAt= 42 MxSgA2= 42. 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= 644 RedAO= T EigKep= 1.07D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.20D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 -8.40741406e+00 -4.33970683e-01 -1.13348184e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 7 7 7 7 6 6 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 0.007904878 -0.011770387 0.004607198 -0.010432896 0.002218314 0.002767027 0.008033893 -0.006445148 0.016175662 0.006377322 0.003447330 -0.010825448 -0.002117844 -0.000166915 -0.006467103 -0.001355027 -0.000730384 -0.002406935 -0.003359554 0.003797209 0.003647645 -0.005018101 0.004768065 0.005281864 0.000669321 -0.000881591 0.000713171 -0.004191711 -0.000644969 -0.000873045 -0.002616192 0.000170641 -0.000617835 0.000569547 -0.000048960 0.001757745 -0.001236620 0.001743436 0.004409052 -0.000480741 0.000018168 -0.005079069 -0.000871530 0.000127564 -0.004672395 -0.001973015 0.002468520 0.003623652 0.001260820 -0.000400879 0.004174955 0.002074694 -0.001872527 -0.003721942 -0.011898277 0.005435338 -0.009061355 0.003615484 -0.002769510 0.001120712 0.001102224 -0.002804300 -0.003824842 -0.000511483 -0.000148552 0.005060543 0.015519941 -0.000503498 -0.002219135 -0.003836385 0.006342681 -0.002707451 -0.000580873 0.000870349 -0.000414137 0.000616603 -0.000409050 0.000523823 -0.000305126 0.000573524 -0.000946617 0.000811754 -0.000473834 -0.000054128 0.000636350 -0.000053435 -0.001072741 -0.001070044 -0.000127608 0.001109817 -0.000317732 0.000264618 -0.000089001 -0.000992705 0.000573839 -0.000298562 0.000128857 0.000437849 -0.000643350 -0.000409389 0.000927239 0.000532197 0.000237189 -0.000398339 0.001304111 0.000624749 -0.000824112 -0.001113952 0.000341834 -0.000706774 0.000390477 0.000935890 -0.001096124 0.000343584 0.000781343 -0.000827702 -0.000026083 0.000445463 -0.000581675 0.000835214 0.000341254 0.000130616 -0.000117195 0.000545837 0.000370977 -0.001126126 0.016175662 0.003857293 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1414.22659617679 -1414.22663056107 -0.000034384278 -1414.22663069374 -0.000000132673 -1414.22663097498 -0.000000281243 -1414.22663098990 -0.000000014922 -1414.22663099541 -0.000000005507 -1414.22663099572 -0.000000000309 -1414.22663099585 -0.000000000132 -1414.22663099597 -0.000000000121 -1414.22663099574 0.000000000234 -1414.22663100 10 1.408852824865e+03 -7.609041666704e+03 2.625206544574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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) PT175309.900S 2024-10-30T21:08:46.000 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 Cl N N N N C C 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 0.157326 -0.013607 0.023160 -0.184849 -0.286089 1.450517 -0.026647 -0.827072 2.128902 -0.981389 1.215800 -0.677217 -0.622328 -1.078433 -0.293784 -0.913275 -0.327758 -0.497298 0.099902 -0.402774 -0.964476 -0.887884 0.041302 1.296053 0.189898 0.191284 0.249092 0.251209 0.181711 0.187543 0.145378 0.165792 0.155163 0.152601 0.157831 0.158170 0.244790 0.161218 0.170430 0.173235 0.218590 0.417985 1.00000 -101.56021 -14.47065 -14.44394 -14.40286 -14.34204 -10.32189 -10.29681 -10.26372 -10.26310 -10.24183 -10.24066 -10.20810 -10.20125 -10.19282 -10.19044 -10.18970 -10.18874 -10.18852 -10.18620 -10.18601 -10.18559 -10.18538 -10.18512 -10.18480 -9.47487 -7.23924 -7.22982 -7.22949 -1.16308 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0.68135 0.68783 0.69076 0.69205 0.69478 0.70111 0.70378 0.71144 0.71487 0.71689 0.71995 0.72899 0.72936 0.73341 0.73534 0.73839 0.75084 0.75544 0.76138 0.76596 0.76672 0.77467 0.78311 0.78826 0.79034 0.79358 0.79882 0.81121 0.81512 0.82012 0.82922 0.83035 0.84103 0.84308 0.84771 0.85144 0.85579 0.86088 0.86495 0.87187 0.87483 0.88320 0.88553 0.88946 0.89266 0.90508 0.91084 0.91216 0.91661 0.93266 0.93850 0.94360 0.94564 0.95205 0.95854 0.96300 0.96972 0.97506 0.97714 0.98415 0.99173 0.99878 1.00298 1.01094 1.02333 1.03342 1.03775 1.05123 1.05623 1.06272 1.06784 1.07743 1.08872 1.09721 1.10182 1.10833 1.11800 1.11995 1.13105 1.13929 1.14946 1.16092 1.16801 1.17909 1.18301 1.18950 1.20104 1.21375 1.23393 1.24928 1.25186 1.26337 1.27280 1.27967 1.29815 1.30915 1.32385 1.33105 1.34105 1.36012 1.36718 1.38400 1.41098 1.42703 1.45290 1.45491 1.48525 1.49578 1.50757 1.51383 1.52239 1.52485 1.52895 1.53997 1.55051 1.55393 1.56215 1.57107 1.57664 1.58056 1.58508 1.59018 1.60188 1.60771 1.61400 1.61989 1.62889 1.63200 1.63419 1.64353 1.65456 1.66165 1.66249 1.67192 1.67535 1.68079 1.69360 1.69488 1.69910 1.70966 1.71539 1.72458 1.72778 1.73986 1.74269 1.75177 1.75806 1.77149 1.77392 1.77424 1.79107 1.79470 1.79854 1.80233 1.80707 1.81577 1.81728 1.83652 1.85042 1.86065 1.87468 1.90065 1.90449 1.91243 1.92169 1.93049 1.93663 1.94071 1.95049 1.95502 1.96058 1.97069 1.97160 1.98144 1.98637 1.99006 2.00048 2.00950 2.03224 2.04233 2.04300 2.05060 2.07161 2.07530 2.08551 2.09040 2.09539 2.10424 2.12593 2.13363 2.14796 2.17080 2.17326 2.18408 2.19685 2.20648 2.21991 2.23658 2.24289 2.25627 2.27209 2.27849 2.28401 2.29489 2.30506 2.32928 2.33775 2.35592 2.36382 2.37045 2.38933 2.39927 2.41452 2.42220 2.43197 2.44467 2.44975 2.45760 2.47098 2.47401 2.47945 2.49627 2.51528 2.52192 2.53933 2.55896 2.56371 2.57735 2.59762 2.60757 2.61243 2.62518 2.63551 2.64791 2.64925 2.66019 2.67171 2.68256 2.70407 2.71998 2.73652 2.74710 2.75490 2.75748 2.76004 2.77034 2.77346 2.77461 2.77972 2.78919 2.79007 2.80046 2.81163 2.81797 2.81959 2.82889 2.84937 2.85642 2.86777 2.87222 2.87707 2.88131 2.89033 2.89330 2.89910 2.91568 2.91969 2.92194 2.93058 2.93542 2.94824 2.95259 2.95861 2.96163 2.97070 2.99175 3.00133 3.01456 3.02957 3.05089 3.05305 3.08551 3.08687 3.10548 3.12205 3.15670 3.16218 3.16991 3.17738 3.19459 3.21481 3.25610 3.26584 3.28752 3.37227 3.38826 3.40974 3.42652 3.43673 3.45678 3.48595 3.51493 3.52991 3.54437 3.55583 3.58230 3.61029 3.64818 3.65159 3.67205 3.69326 3.74763 3.78402 3.81710 3.82120 3.82624 3.83881 3.86494 3.89473 3.94928 3.99377 4.00176 4.02057 4.03479 4.03960 4.06312 4.10283 4.14376 4.15368 4.16361 4.17407 4.18900 4.24668 4.35343 4.38539 4.54359 4.66681 4.73701 4.83645 4.84772 4.87942 4.99196 5.43398 9.78767 23.59497 23.66040 23.78551 23.83546 23.88119 23.89298 23.90049 23.93721 23.95443 23.97188 23.98509 24.00483 24.06633 24.08085 24.09483 24.10075 24.17588 24.19343 24.37152 25.90834 26.16672 26.69766 35.44171 35.48963 35.61541 35.89283 215.78265 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 Cl N N N N C C 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 0.210983 0.029193 -0.008392 -0.196599 -0.286079 1.490768 -0.057093 -0.799145 1.956913 -1.090386 1.147234 -0.669409 -0.611530 -0.976959 -0.194541 -1.021937 -0.407544 -0.462362 0.115696 -0.329934 -0.694373 -0.846275 0.031551 1.082308 0.190144 0.186722 0.251551 0.243014 0.180494 0.191990 0.147395 0.172248 0.151728 0.156327 0.158796 0.161216 0.246619 0.163136 0.170043 0.175662 0.222005 0.418821 1.00000 -8.39501806e+00 -6.36188835e-01 -1.28440808e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -21.3380 -1.6170 -3.2646 21.6468 -59.3288 -127.7738 -139.3552 22.4074 -0.9629 -16.4213 49.4905 -18.9545 -30.5359 22.4074 -0.9629 -16.4213 -656.6068 -47.8067 -25.2325 -62.7466 -109.6766 9.6969 17.0003 -18.3793 -26.0628 27.1874 -5402.8963 -2134.8179 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1414.226631 6.48E-9 1.165E-5 -4.9914572,16.389315,-11.3978578,17.2564292,-23.9460682,-19.4453417 C01 [X(C19H18Cl1N4)] 2.6538155 7.6035619 -2.7701765 0.000011661 -0.000002308 0.000022319 -0.000014247 0.000038867 0.000000985 0.000003306 -0.000015921 -0.000010922 0.000007678 0.000011338 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Gaussian 16 GINC-HAMILTON13 APULGAR Optimization fenbuconazole CONF4 octanol EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:.0731,-4.6614,2.6254;.8902,3.343,-.9472;2.1204,3.1,-.4014;2.3049,3.8851,-2.4424;-1.6729,1.6324,-3.0245;-.8624,1.5761,-.5309;-2.1211,1.363,.3716;-.3341,3.0137,-.2145;.2516,.5385,-.3215;-2.8852,.0376,.18;-2.2081,-1.1745,.7797;-1.313,1.5807,-1.9306;.7169,.2891,.9738;.8345,-.1422,-1.3909;-1.6196,-2.1513,-.0262;-2.1191,-1.317,2.169;1.7211,-.6469,1.1951;1.8489,-1.0747,-1.1705;.9973,3.8165,-2.1789;2.2904,-1.3356,.123;-.9263,-3.2255,.5275;-1.4341,-2.3835,2.7448;2.9675,3.4413,-1.3316;-.8337,-3.3207,1.9104;-2.8062,2.191,.1689;-1.8047,1.463,1.4123;-1.0846,3.7631,-.4638;-.0918,3.0817,.8436;-3.0798,-.1301,-.883;-3.8617,.1706,.6555;.2888,.8123,1.8198;.4935,.0314,-2.4046;-1.6766,-2.0634,-1.1053;-2.5765,-.5756,2.8163;2.0548,-.8444,2.2075;2.2817,-1.6025,-2.013;.1864,4.0873,-2.8358;3.0678,-2.0709,.2984;-.456,-3.965,-.1083;-1.3621,-2.4794,3.8213;4.041,3.3908,-1.2506;2.7193,4.2193,-3.3078; Optimization fenbuconazole CONF4 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 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 (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 1 2 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 42 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7694 1.3676 1.4643 1.324 1.3036 1.3356 1.3674 1.016 1.1528 1.5635 1.564 1.5366 1.4704 1.5419 1.0936 1.0923 1.0895 1.0876 1.3987 1.3953 1.5124 1.0936 1.0942 1.3964 1.3993 1.3905 1.083 1.3954 1.0835 1.3932 1.0841 1.3923 1.0854 1.3956 1.0841 1.3915 1.0844 1.0782 1.0843 1.3893 1.0828 1.3911 1.0831 1.0777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 19 19 23 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 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 23 23 23 24 24 24 8 19 19 23 23 42 42 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 120.8282 111.224 127.851 104.6719 107.3071 125.7486 126.9393 106.2855 114.3893 107.6492 110.3789 107.0495 110.7345 116.3832 107.1063 107.7123 108.5045 109.9236 106.7803 112.8238 107.8631 106.6462 110.6913 109.2444 109.452 119.1983 121.8574 118.9288 114.6939 109.9273 106.4785 110.0151 108.9422 106.3979 121.3572 120.2536 118.3541 120.512 120.3775 119.1041 120.5764 120.4918 118.9218 121.3074 119.7072 118.9642 121.3291 119.719 118.9437 120.2985 119.5697 120.1302 120.1854 119.5212 120.2894 106.3272 126.5689 127.1034 119.4804 120.1897 120.3295 118.7939 120.6211 120.5792 118.7087 120.7693 120.5203 110.4693 125.5454 123.9849 119.2323 119.2926 121.4747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 5 5 12 12 6 6 4 4 -1 -2 179.0127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7712 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 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 42 42 19 19 42 42 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 19 19 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 2 37 3 41 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 176.8468 0.1548 -91.6273 145.7981 28.3111 84.4666 -38.1079 -155.595 -0.0278 179.7395 -176.43 3.3373 -0.2196 179.5419 -0.1061 -179.8717 -179.3385 0.8959 0.2118 -179.5542 179.4323 -0.3336 176.3143 54.7577 -59.7861 -61.627 176.8165 62.2726 61.8899 -59.6666 -174.2105 177.4761 -61.5464 59.0444 52.9038 173.8813 -65.5279 -67.6909 53.2867 173.8775 -51.7278 129.7217 68.0664 -110.4841 -173.5703 7.8792 75.2 -49.3698 -164.2288 -163.9854 71.4448 -43.4142 -47.5535 -172.1233 73.0177 179.8054 0.7293 -1.6012 179.3227 179.6954 -1.462 1.1411 179.9837 -108.5487 69.26 15.9747 -166.2165 132.2492 -49.9421 176.0763 -2.2311 -1.7729 179.9197 -176.2544 2.6897 1.6194 -179.4365 0.9173 -178.6314 -179.9949 0.4563 0.0062 179.2746 -178.8544 0.414 0.4593 -178.6666 178.779 -0.3469 -0.1566 179.3642 -179.1087 0.4121 0.2491 -179.5127 179.7953 0.0335 -0.708 179.0535 -179.9707 -0.2092 -178.7192 1.0741 0.4071 -179.7996 178.5717 -1.2216 -0.9504 179.2564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00324 0.00428 0.00602 0.00645 0.00926 0.00977 0.01193 0.01438 0.01597 0.01677 0.01722 0.01732 0.01769 0.01802 0.01829 0.02077 0.02177 0.02226 0.02291 0.02474 0.02560 0.02621 0.02702 0.02709 0.02833 0.02845 0.02872 0.02931 0.03675 0.03804 0.04138 0.04320 0.04593 0.04945 0.05375 0.05453 0.06127 0.06161 0.07290 0.07708 0.08130 0.08162 0.08480 0.08762 0.10260 0.10851 0.10927 0.11230 0.11306 0.11525 0.11667 0.11814 0.11843 0.12147 0.12335 0.12553 0.13170 0.13212 0.13999 0.15098 0.17712 0.17950 0.18330 0.18500 0.18949 0.19214 0.19342 0.19512 0.20364 0.21165 0.22136 0.23102 0.23470 0.24800 0.25129 0.25930 0.26672 0.27218 0.28401 0.28667 0.29238 0.30622 0.32199 0.32904 0.33001 0.33446 0.33524 0.33699 0.34344 0.34636 0.35261 0.35330 0.35593 0.35648 0.35714 0.35796 0.35964 0.36147 0.36248 0.36397 0.37117 0.37656 0.37683 0.41249 0.41829 0.41878 0.43003 0.43249 0.45371 0.46237 0.46355 0.46401 0.46424 0.47375 0.50420 0.50642 0.51607 0.56554 0.62611 1.24652 Angle between quadratic step and forces= 65.06 degrees. 1 2 0.00086726 0.00000032 0.00000014 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 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 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 3.34372 2.58441 2.76713 2.50195 2.46351 2.52401 2.58406 1.91998 2.17839 2.95449 2.95545 2.90382 2.77872 2.91369 2.06661 2.06409 2.05880 2.05534 2.64319 2.63673 2.85794 2.06658 2.06783 2.63890 2.64439 2.62762 2.04651 2.63686 2.04759 2.63286 2.04869 2.63097 2.05108 2.63726 2.04867 2.62952 2.04914 2.03746 2.04899 2.62534 2.04610 2.62871 2.04679 2.03651 2.10885 1.94123 2.23142 1.82687 1.87286 2.19473 2.21551 1.85503 1.99647 1.87883 1.92648 1.86837 1.93268 2.03127 1.86936 1.87993 1.89376 1.91853 1.86367 1.96915 1.88257 1.86133 1.93193 1.90667 1.91030 2.08040 2.12681 2.07570 2.00179 1.91859 1.85840 1.92013 1.90140 1.85699 2.11808 2.09882 2.06567 2.10333 2.10098 2.07876 2.10446 2.10298 2.07558 2.11721 2.08928 2.07632 2.11759 2.08949 2.07596 2.09961 2.08689 2.09667 2.09763 2.08604 2.09945 1.85576 2.20904 2.21837 2.08533 2.09771 2.10015 2.07334 2.10523 2.10450 2.07186 2.10782 2.10348 1.92805 2.19118 2.16394 2.08100 2.08205 2.12013 3.12436 3.10269 3.08656 0.00270 -1.59920 2.54466 0.49412 1.47422 -0.66511 -2.71564 -0.00049 3.13705 -3.07928 0.05825 -0.00383 3.13360 -0.00185 -3.13935 -3.13005 0.01564 0.00370 -3.13381 3.13169 -0.00582 3.07726 0.95570 -1.04346 -1.07559 3.08603 1.08686 1.08018 -1.04138 -3.04055 3.09754 -1.07419 1.03052 0.92335 3.03480 -1.14368 -1.18143 0.93003 3.03473 -0.90282 2.26407 1.18798 -1.92831 -3.02937 0.13752 1.31249 -0.86167 -2.86633 -2.86209 1.24695 -0.75772 -0.82997 -3.00412 1.27440 3.13820 0.01273 -0.02795 3.12977 3.13628 -0.02552 0.01992 3.14131 -1.89453 1.20882 0.27881 -2.90103 2.30818 -0.87165 3.07311 -0.03894 -0.03094 3.14019 -3.07622 0.04694 0.02826 -3.13176 0.01601 -3.11771 -3.14150 0.00796 0.00011 3.12893 -3.12160 0.00723 0.00802 -3.11832 3.12028 -0.00606 -0.00273 3.13050 -3.12604 0.00719 0.00435 -3.13309 3.13802 0.00058 -0.01236 3.12507 -3.14108 -0.00365 -3.11924 0.01875 0.00710 -3.13809 3.11666 -0.02132 -0.01659 3.12861 0.00002 0.00001 0.00001 0.00000 -0.00001 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0.01286 -0.02773 3.12992 3.13613 -0.02559 0.01975 3.14122 -1.89450 1.20889 0.27883 -2.90097 2.30824 -0.87155 3.07312 -0.03900 -0.03098 3.14010 -3.07622 0.04702 0.02830 -3.13164 0.01589 -3.11779 -3.14156 0.00795 0.00012 3.12899 -3.12166 0.00721 0.00799 -3.11833 3.12032 -0.00600 -0.00272 3.13050 -3.12610 0.00712 0.00431 -3.13306 3.13795 0.00057 -0.01226 3.12510 -3.14104 -0.00367 -3.11914 0.01883 0.00719 -3.13803 3.11657 -0.02139 -0.01667 3.12855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.003589 0.000867 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.915086e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 668 A 644 A 644 1025 668 88 88 2160.8141426474 42 42 42 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 -0.0548561852 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.803486 0.000000 8.578621 1.367609 0.000000 10.183614 2.128640 2.194560 0.000000 8.636082 3.716280 4.839799 4.608298 0.000000 7.052884 2.523251 3.352040 4.360869 2.622613 0.000000 6.796108 3.837650 4.648150 5.819754 3.436134 1.563451 0.000000 8.193762 1.464301 2.463138 3.561958 3.405346 1.563958 2.502341 0.000000 5.979543 2.943544 3.171778 4.462523 3.493812 1.536633 2.605711 2.545770 0.000000 6.067276 5.142944 5.896843 6.972629 3.779099 2.638967 1.541861 3.939671 3.215862 0.000000 4.557298 5.743656 6.197007 7.506612 4.757870 3.330828 2.571556 4.694821 3.193316 1.512355 0.000000 7.851235 2.987774 4.054006 4.319891 1.152753 1.470436 2.449611 2.440631 2.474538 3.050807 3.967135 0.000000 5.258274 3.612012 3.429628 5.208010 4.847901 2.532717 3.093608 3.152823 1.398714 3.697143 3.276548 3.771507 0.000000 6.093697 3.513788 3.625557 4.414397 3.479263 2.563475 3.756016 3.565012 1.395299 4.041783 3.877477 2.805620 2.406522 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4.917214 4.744015 6.310973 4.034329 3.821692 2.431704 5.412109 3.905303 4.035731 1.393247 2.785552 3.755443 3.900101 7.785523 3.752622 0.000000 2.733941 7.199038 7.252750 8.954490 7.033480 5.170645 4.487809 6.252791 4.558708 3.813928 2.433625 6.130998 3.860854 5.222436 2.786946 1.392251 3.920780 5.274504 8.282226 4.673670 2.425521 0.000000 9.470500 2.114935 1.303633 1.367425 5.260412 4.334598 5.754571 3.511678 4.101624 6.937242 7.249247 4.705727 4.507437 4.170765 7.350095 7.795463 4.965077 4.655311 2.177265 5.039269 7.941348 8.361866 0.000000 1.769422 7.452678 7.436179 8.984487 7.042088 5.471665 5.095319 6.699948 4.588308 4.298980 2.788161 6.245533 4.038820 4.876882 2.394953 2.394578 3.766634 4.661812 8.427024 4.110317 1.389268 1.391054 8.407454 0.000000 7.828113 4.029358 5.042085 5.984332 3.434250 2.155504 1.093601 2.633410 3.510106 2.154904 3.472337 2.647623 4.083786 4.596870 4.505697 4.096096 5.440856 5.841920 4.756173 6.197886 5.744587 5.426234 6.095142 6.107550 0.000000 6.519698 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2.139943 3.870985 7.205657 3.374276 4.582467 4.334740 5.891495 5.725572 2.399105 3.586870 4.548485 3.284156 0.000000 4.873483 6.444924 6.776779 8.448674 6.309263 4.332635 3.153082 5.205468 4.368632 2.724289 2.154565 5.364615 3.871614 5.433538 3.388024 1.085386 4.593798 5.977280 7.550831 5.614089 3.870899 2.139870 8.004851 3.375506 3.836045 2.592897 5.639930 4.841606 3.759935 2.622533 3.336112 6.086988 4.289798 0.000000 4.321048 5.370503 4.729581 6.637167 6.885044 4.676214 5.067609 5.143668 3.399920 5.412208 4.507754 5.860587 2.143943 3.863981 4.494306 4.200660 1.084109 3.392085 6.487110 2.154493 4.168807 3.850927 5.632577 3.816221 6.082563 4.566361 6.182214 4.677852 6.035329 6.200258 2.452230 4.947317 5.136506 4.678836 0.000000 5.979103 5.246964 4.973655 5.504414 5.208375 4.710132 5.819416 5.602388 3.401019 5.847735 5.304859 4.802258 3.866204 2.148019 4.412369 6.077601 3.394022 1.084356 5.571613 2.152696 4.402242 6.087203 5.135684 5.296318 6.711039 6.150502 6.520883 5.978009 5.673668 6.928670 4.949084 2.453707 4.087154 6.926733 4.294088 0.000000 10.313962 2.148564 3.262142 2.164227 3.085300 3.566366 4.799402 2.880109 4.349745 5.910167 6.818553 3.057901 5.405674 4.516295 7.076427 7.718115 6.404442 5.673060 1.078180 6.526119 8.125696 8.697204 3.227198 8.856975 4.645420 5.375612 2.710555 3.824526 5.680497 6.626959 5.693032 4.090344 6.655571 7.830893 7.297089 6.118965 0.000000 4.592830 5.966854 5.303330 6.600540 6.872421 5.425302 6.222640 6.139109 3.888972 6.316449 5.373137 6.123192 3.398799 3.400118 4.699331 5.565129 2.155266 2.153056 6.714526 1.084280 4.163955 5.133172 5.749035 4.402499 7.258324 6.121268 7.201251 6.068760 6.553997 7.291734 4.283688 4.283979 4.947697 6.358773 2.485012 2.485931 7.486586 0.000000 2.870196 7.478128 7.525813 8.642561 6.427753 5.571968 5.602689 6.980540 4.563723 4.690895 3.412551 5.899973 4.543508 4.233653 2.156447 3.868286 4.177066 3.846345 8.182344 3.809117 1.082752 3.405576 8.250492 2.152420 6.595152 5.796075 7.761733 7.120057 4.710696 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9.133704 9.873291 2.138224 9.833853 6.836122 7.095214 4.771401 5.141092 7.643723 8.683831 6.618639 4.827897 7.977922 9.409634 7.516687 5.980078 2.579923 7.258912 9.343518 10.599721 2.581701 0.000000 C19H18ClN4(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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:5.188,-1.3668,-.0615;-3.4943,-.0745,-.7322;-3.3197,-1.3608,-1.1626;-4.9897,-1.2239,.2545;-2.4129,2.1551,2.0373;-1.3839,1.1909,-.1739;-.4834,2.304,-.8021;-2.5827,.9895,-1.1578;-.6637,-.144,.0724;.7339,2.752,.0315;1.8884,1.7751,.0393;-1.9395,1.7216,1.0798;.0478,-.7388,-.9747;-.7233,-.7967,1.3042;2.2032,1.0312,1.1784;2.6412,1.5641,-1.1212;.7129,-1.9445,-.781;-.064,-2.0114,1.4965;-4.5009,.0121,.1234;.6621,-2.5855,.4576;3.2149,.0735,1.1609;3.6588,.6147,-1.1614;-4.2458,-2.0429,-.549;3.9237,-.1296,-.0165;-1.1226,3.1736,-.978;-.154,1.9513,-1.782;-3.1616,1.9076,-1.2523;-2.2005,.7002,-2.1342;.423,2.9722,1.0566;1.073,3.6992,-.3987;.1002,-.2581,-1.9437;-1.2672,-.3587,2.1327;1.6349,1.178,2.0899;2.4216,2.1368,-2.0167;1.2782,-2.3807,-1.5967;-.112,-2.4979,2.4644;-4.8498,.9052,.6166;1.1878,-3.5216,.609;3.4354,-.512,2.0446;4.2291,.4517,-2.0676;-4.4164,-3.102,-.6527;-5.7778,-1.4919,.8371; 0.4544738 0.1471019 0.1285009 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= 644 RedAO= T EigKep= 1.07D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.20D-07 NBFU= 641 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= 663 661 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.22663099586 -1414.22663100 1 1.408852824451e+03 -7.609041662983e+03 2.625206541267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12965 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= 830000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.87D-14 1.00D-09 XBig12= 2.45D+02 4.76D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.87D-14 1.00D-09 XBig12= 4.46D+01 7.35D-01. 126 vectors produced by pass 2 Test12= 4.87D-14 1.00D-09 XBig12= 5.35D-01 5.21D-02. 126 vectors produced by pass 3 Test12= 4.87D-14 1.00D-09 XBig12= 1.72D-03 2.79D-03. 126 vectors produced by pass 4 Test12= 4.87D-14 1.00D-09 XBig12= 4.48D-06 1.65D-04. 120 vectors produced by pass 5 Test12= 4.87D-14 1.00D-09 XBig12= 8.59D-09 7.12D-06. 41 vectors produced by pass 6 Test12= 4.87D-14 1.00D-09 XBig12= 1.36D-11 2.68D-07. 4 vectors produced by pass 7 Test12= 4.87D-14 1.00D-09 XBig12= 1.75D-14 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 795 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.248 -56.994 336.673 -37.702 -10.759 314.183 354.043 -71.784 385.087 -55.746 -12.512 395.354 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99155.200S Fri Nov 1 00:45:41 2024 -101.56021 -14.47065 -14.44394 -14.40286 -14.34204 -10.32189 -10.29681 -10.26372 -10.26310 -10.24183 -10.24066 -10.20810 -10.20125 -10.19282 -10.19044 -10.18970 -10.18874 -10.18852 -10.18620 -10.18601 -10.18559 -10.18538 -10.18512 -10.18480 -9.47487 -7.23924 -7.22982 -7.22949 -1.16308 -1.00743 -0.94871 -0.92356 -0.89935 -0.88750 -0.85547 -0.84676 -0.79433 -0.77437 -0.76483 -0.76241 -0.74987 -0.71783 -0.70594 -0.67511 -0.65301 -0.63653 -0.62759 -0.62579 -0.60897 -0.59013 -0.55958 -0.55130 -0.54766 -0.52866 -0.51674 -0.51242 -0.50005 -0.49531 -0.47883 -0.47044 -0.46801 -0.46176 -0.44863 -0.44420 -0.43715 -0.43514 -0.42785 -0.41875 -0.40373 -0.40045 -0.39871 -0.38598 -0.38297 -0.38129 -0.37261 -0.37247 -0.36284 -0.35909 -0.35713 -0.35251 -0.34529 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3.67205 3.69326 3.74763 3.78402 3.81710 3.82120 3.82624 3.83881 3.86494 3.89473 3.94928 3.99377 4.00176 4.02057 4.03479 4.03960 4.06312 4.10283 4.14376 4.15368 4.16361 4.17407 4.18900 4.24668 4.35343 4.38539 4.54359 4.66681 4.73701 4.83645 4.84772 4.87942 4.99196 5.43398 9.78767 23.59497 23.66040 23.78551 23.83546 23.88119 23.89298 23.90049 23.93721 23.95443 23.97188 23.98509 24.00483 24.06633 24.08085 24.09483 24.10075 24.17588 24.19343 24.37152 25.90834 26.16672 26.69766 35.44171 35.48963 35.61541 35.89283 215.78265 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 Cl N N N N C C 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 0.210983 0.029193 -0.008392 -0.196599 -0.286079 1.490768 -0.057093 -0.799145 1.956913 -1.090386 1.147234 -0.669410 -0.611530 -0.976959 -0.194541 -1.021937 -0.407544 -0.462362 0.115696 -0.329934 -0.694373 -0.846275 0.031551 1.082308 0.190144 0.186722 0.251551 0.243014 0.180494 0.191989 0.147395 0.172248 0.151728 0.156327 0.158796 0.161216 0.246619 0.163136 0.170043 0.175662 0.222005 0.418821 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 23 24 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.210983 0.029193 -0.008392 0.222222 -0.286079 1.490768 0.319774 -0.304580 1.956913 -0.717903 1.147234 -0.669410 -0.464135 -0.804711 -0.042814 -0.865610 -0.248747 -0.301146 0.362315 -0.166798 -0.524329 -0.670614 0.253556 1.082308 1.00000 -8.39501832e+00 -6.36188506e-01 -1.28440799e+00 3.27248406e+02 -5.69942454e+01 3.36672514e+02 -3.77021081e+01 -1.07589412e+01 3.14182884e+02 -7.3728 0.0011 0.0014 0.0019 10.7995 24.2295 29.4527 31.9151 40.6685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9192 29.8334 40.4433 55.1442 64.9277 75.9684 77.4294 84.0403 118.8983 133.5467 147.6091 184.0900 207.5762 260.7874 265.0497 282.6270 303.0547 364.4861 374.4051 383.1677 400.3201 411.4087 420.8719 429.2871 439.9775 456.3743 528.4623 546.5243 605.8741 623.1456 630.2224 635.7682 643.5569 648.8470 682.5437 707.4187 710.8528 718.4683 729.4641 744.9051 775.6464 791.8022 825.4376 836.3119 851.7126 855.9175 889.7399 911.8621 922.4502 934.9580 949.8558 968.1368 975.7582 985.8522 990.8070 999.3100 1007.9381 1012.1409 1017.8985 1027.3084 1038.0159 1056.4524 1071.7373 1090.7034 1094.1137 1116.4517 1127.1576 1142.5649 1146.2644 1184.9416 1188.5529 1206.0821 1206.7853 1223.2030 1228.6479 1244.3326 1249.3947 1302.5346 1319.4318 1325.5480 1335.6060 1346.7343 1370.4433 1377.6844 1387.2187 1403.4663 1414.9138 1436.1371 1450.3783 1475.1271 1478.3065 1485.6586 1490.2848 1518.3811 1531.2550 1578.4431 1587.2141 1613.9033 1624.1241 1630.6059 1641.2780 2341.4860 3035.3223 3048.3889 3075.2209 3097.0638 3105.7672 3163.1662 3167.4081 3171.5274 3175.3799 3177.3877 3183.9418 3190.2432 3196.1098 3196.2638 3201.6980 3280.7056 3285.0704 3577.1497 7.0810 9.5244 6.5981 4.7995 6.0940 3.7753 4.8529 4.7313 6.5091 8.2124 6.6003 6.0107 4.9957 4.2050 4.6512 6.2700 3.1685 5.0330 4.6870 3.6305 3.1473 2.8584 2.8816 2.5920 6.9920 3.4071 3.2938 2.7866 4.7730 3.4157 4.5023 5.8108 6.1144 4.0615 5.3816 1.9002 3.3494 1.1789 3.4889 4.0980 2.2520 4.2425 1.6654 1.2571 1.2604 2.3150 1.3688 1.4481 1.7328 1.6165 2.2559 1.4368 4.1401 1.3679 1.3940 3.3474 3.5184 1.3494 5.8337 4.2701 3.5989 2.9570 2.7367 2.1982 2.8665 1.9178 1.6170 1.4718 1.3667 1.1963 2.1722 1.1802 1.4890 2.2193 1.2398 1.9352 1.5684 1.6499 2.7809 4.2568 1.6597 1.9938 1.3330 1.3081 1.4301 1.4374 1.6302 2.4425 3.6565 1.3248 1.6892 1.0958 1.1215 2.3008 1.9888 3.7233 4.4735 6.5672 5.4082 5.7778 5.2912 12.6885 1.0621 1.0619 1.1030 1.1017 1.0598 1.0898 1.0865 1.1083 1.0891 1.0896 1.0917 1.0944 1.0945 1.0977 1.0947 1.1034 1.1085 1.0861 0.0033 0.0050 0.0064 0.0086 0.0151 0.0128 0.0171 0.0197 0.0542 0.0863 0.0847 0.1200 0.1268 0.1685 0.1925 0.2951 0.1715 0.3939 0.3871 0.3140 0.2972 0.2850 0.3007 0.2814 0.7975 0.4181 0.5420 0.4904 1.0323 0.7815 1.0536 1.3838 1.4920 1.0074 1.4771 0.5603 0.9972 0.3585 1.0938 1.3397 0.7983 1.5671 0.6686 0.5180 0.5387 0.9992 0.6385 0.7094 0.8687 0.8325 1.1992 0.7935 2.3224 0.7833 0.8063 1.9695 2.1060 0.8145 3.5612 2.6552 2.2847 1.9445 1.8520 1.5408 2.0218 1.4085 1.2104 1.1320 1.0580 0.9897 1.8080 1.0115 1.2777 1.9564 1.1027 1.7654 1.4425 1.6492 2.8524 4.4068 1.7444 2.1305 1.4750 1.4628 1.6215 1.6682 1.9229 2.9681 4.5319 1.6985 2.1750 1.4250 1.4676 3.1253 2.7475 5.4656 6.6400 10.0783 8.4050 9.0512 8.3979 40.9869 5.7654 5.8141 6.1459 6.2262 6.0230 6.4247 6.4222 6.5679 6.4699 6.4811 6.5208 6.5624 6.5872 6.6075 6.6118 6.9974 7.0482 8.1883 2.0016 2.8185 8.6941 3.5900 22.4436 1.3703 8.0792 0.3228 4.0386 5.7872 1.5507 6.3338 1.7409 3.6476 0.2030 1.4321 0.9376 9.7102 6.3315 1.3418 5.0472 0.1333 0.4341 5.7862 2.8295 6.3572 44.1432 21.7939 14.0621 23.5211 43.9399 3.2720 11.8782 54.3904 3.0162 55.0019 61.2407 94.2054 1.9903 6.1459 24.3045 8.7531 62.2619 2.0954 1.4706 30.2265 1.6817 17.7835 5.8136 2.6018 18.8217 2.4160 1.6912 0.3458 0.0383 1.8245 15.1447 1.1501 0.7488 53.5613 12.6094 3.2155 4.7581 15.8042 65.0702 8.1359 3.4674 52.8197 21.9201 0.1728 1.3795 0.3317 5.4807 1.0611 0.9850 7.5186 5.5404 5.1311 0.6492 3.7398 9.3946 17.8610 4.3003 10.9258 1.5458 6.8741 7.5736 8.1603 57.2194 15.9176 12.9007 14.4925 27.2096 104.4742 17.0063 31.0173 77.3972 2.8845 0.9613 5.2720 4.5398 38.3159 22.9675 38.0436 22.3438 24.5548 2.1355 11.5871 0.8158 0.7290 5.4880 7.6852 14.6031 18.5091 1.7623 6.3780 1.6511 82.1164 18.2202 374.2130 0.00 0.04 0.18 -0.03 0.02 0.06 -0.08 0.00 0.10 0.01 0.08 0.19 0.10 -0.09 0.00 0.02 -0.03 -0.06 -0.01 -0.01 -0.08 -0.03 -0.01 -0.01 0.02 -0.04 -0.12 -0.01 0.02 -0.10 -0.02 0.02 -0.04 0.07 -0.05 -0.03 0.01 0.00 -0.15 0.03 -0.09 -0.15 -0.07 0.05 -0.01 0.03 -0.00 0.00 -0.00 -0.01 -0.21 0.01 -0.10 -0.21 0.02 0.07 0.12 0.00 -0.07 -0.24 -0.06 0.05 0.06 0.04 0.00 0.07 -0.05 0.04 0.17 -0.01 0.03 0.10 -0.03 -0.03 -0.08 -0.01 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3.794 9 0.609 1.934 3.118 10 0.613 1.920 2.894 11 0.617 1.905 2.703 12 0.631 1.862 2.287 13 0.641 1.829 2.065 14 0.669 1.744 1.656 15 0.671 1.737 1.628 16 0.682 1.706 1.518 17 0.695 1.668 1.400 18 0.738 1.545 1.103 19 0.746 1.525 1.062 20 0.752 1.506 1.027 21 0.766 1.469 0.961 22 0.775 1.445 0.922 23 0.783 1.425 0.889 24 0.791 1.406 0.861 25 0.800 1.383 0.827 26 0.815 1.347 0.777 27 0.883 1.187 0.591 28 0.902 1.147 0.551 29 0.965 1.019 0.440 0.340460e+24 23.532066 54.184584 0.149445e+09 8.174480 18.822436 0.100000e+01 0.000000 0.000000 0.243296e+09 8.386135 19.309788 0.936378e+07 6.971451 16.052360 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -21.3380 -1.6170 -3.2646 21.6468 -59.3289 -127.7738 -139.3552 22.4074 -0.9629 -16.4213 49.4904 -18.9545 -30.5359 22.4074 -0.9629 -16.4213 -656.6068 -47.8067 -25.2325 -62.7466 -109.6766 9.6969 17.0003 -18.3793 -26.0628 27.1874 -5402.8966 -2134.8179 -1003.6337 670.1121 -275.3038 157.2574 -84.0849 31.8092 -95.0036 -1405.4980 -1419.4757 -570.5513 -129.5068 52.2706 49.1581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1414.226631 6.967E-9 1.165E-5 0.3374775 0.3579676 -1413.8686634 -1413.8677192 -1413.9403137 -4.9914546,16.3893126,-11.3978579,17.256428,-23.9460671,-19.4453377 C01 [X(C19H18Cl1N4)] 2.6538153 7.6035622 -2.7701767 -0.3507105 0.410202 -0.210181 0.3685276 -0.7188433 0.3127121 -0.1864305 0.3085299 -0.3204072 -0.318256 -0.1728233 0.3018483 -0.1111987 -0.2363028 0.0225674 0.1873961 0.0260832 -0.1973448 -0.1782196 0.0973784 -0.1349458 -0.0966498 -0.3033191 0.0575934 0.2183553 0.1055108 -0.4226875 -0.5969727 -0.238103 0.2726624 -0.0825814 -0.2890494 0.1468292 0.2360438 0.2138602 -0.5863532 -0.4496721 0.0240236 -0.0870148 0.0026335 -0.4061775 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Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:.0731,-4.6614,2.6254;.8902,3.343,-.9472;2.1204,3.1,-.4014;2.3049,3.8851,-2.4424;-1.6729,1.6324,-3.0245;-.8624,1.5761,-.5309;-2.1211,1.363,.3716;-.3341,3.0137,-.2145;.2516,.5385,-.3215;-2.8852,.0376,.18;-2.2081,-1.1745,.7797;-1.313,1.5807,-1.9306;.7169,.2891,.9738;.8345,-.1422,-1.3909;-1.6196,-2.1513,-.0262;-2.1191,-1.317,2.169;1.7211,-.6469,1.1951;1.8489,-1.0747,-1.1705;.9973,3.8165,-2.1789;2.2904,-1.3356,.123;-.9263,-3.2255,.5275;-1.4341,-2.3835,2.7448;2.9675,3.4413,-1.3316;-.8337,-3.3207,1.9104;-2.8062,2.191,.1689;-1.8047,1.463,1.4123;-1.0846,3.7631,-.4638;-.0918,3.0817,.8436;-3.0798,-.1301,-.883;-3.8617,.1706,.6555;.2888,.8123,1.8198;.4935,.0314,-2.4046;-1.6766,-2.0634,-1.1053;-2.5765,-.5756,2.8163;2.0548,-.8444,2.2075;2.2817,-1.6025,-2.013;.1864,4.0873,-2.8358;3.0678,-2.0709,.2984;-.456,-3.965,-.1083;-1.3621,-2.4794,3.8213;4.041,3.3908,-1.2506;2.7193,4.2193,-3.3078; 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 fenbuconazole CONF4 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 668 A 644 A 644 1025 668 88 88 2160.8141426474 42 42 42 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 -0.0548561852 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.803486 0.000000 8.578621 1.367609 0.000000 10.183614 2.128640 2.194560 0.000000 8.636082 3.716280 4.839799 4.608298 0.000000 7.052884 2.523251 3.352040 4.360869 2.622613 0.000000 6.796108 3.837650 4.648150 5.819754 3.436134 1.563451 0.000000 8.193762 1.464301 2.463138 3.561958 3.405346 1.563958 2.502341 0.000000 5.979543 2.943544 3.171778 4.462523 3.493812 1.536633 2.605711 2.545770 0.000000 6.067276 5.142944 5.896843 6.972629 3.779099 2.638967 1.541861 3.939671 3.215862 0.000000 4.557298 5.743656 6.197007 7.506612 4.757870 3.330828 2.571556 4.694821 3.193316 1.512355 0.000000 7.851235 2.987774 4.054006 4.319891 1.152753 1.470436 2.449611 2.440631 2.474538 3.050807 3.967135 0.000000 5.258274 3.612012 3.429628 5.208010 4.847901 2.532717 3.093608 3.152823 1.398714 3.697143 3.276548 3.771507 0.000000 6.093697 3.513788 3.625557 4.414397 3.479263 2.563475 3.756016 3.565012 1.395299 4.041783 3.877477 2.805620 2.406522 0.000000 4.024548 6.110204 6.457937 7.594590 4.827934 3.836837 3.572102 5.325888 3.289940 2.536780 1.396448 4.200995 3.523479 3.452743 0.000000 4.024790 6.362483 6.640006 8.240006 5.989144 4.151887 3.226854 5.255616 3.907034 2.525453 1.399349 5.084531 3.471412 4.772414 2.400904 0.000000 4.569203 4.604282 4.092432 5.840504 5.875352 3.820359 4.413669 4.428438 2.421720 4.766249 3.986204 4.892646 1.390476 2.779925 3.862021 4.017983 0.000000 5.516033 4.526033 4.253634 5.140524 4.813415 3.845313 4.907256 4.732258 2.423774 5.047011 4.502529 4.198375 2.781890 1.395364 3.807754 5.191827 2.407323 0.000000 9.788277 1.323972 2.221316 1.335647 3.551794 3.345741 4.716954 2.505251 3.840760 5.909198 6.628620 3.224594 4.739298 4.039664 6.862726 7.414071 5.641820 5.066137 0.000000 4.715799 4.999565 4.469796 5.817017 5.867209 4.341136 5.177404 5.091028 2.804773 5.354950 4.549049 5.070181 2.416415 2.415733 3.996962 4.860979 1.395578 1.391484 5.789263 0.000000 2.731640 6.972746 7.082180 8.355905 6.064090 4.917214 4.744015 6.310973 4.034329 3.821692 2.431704 5.412109 3.905303 4.035731 1.393247 2.785552 3.755443 3.900101 7.785523 3.752622 0.000000 2.733941 7.199038 7.252750 8.954490 7.033480 5.170645 4.487809 6.252791 4.558708 3.813928 2.433625 6.130998 3.860854 5.222436 2.786946 1.392251 3.920780 5.274504 8.282226 4.673670 2.425521 0.000000 9.470500 2.114935 1.303633 1.367425 5.260412 4.334598 5.754571 3.511678 4.101624 6.937242 7.249247 4.705727 4.507437 4.170765 7.350095 7.795463 4.965077 4.655311 2.177265 5.039269 7.941348 8.361866 0.000000 1.769422 7.452678 7.436179 8.984487 7.042088 5.471665 5.095319 6.699948 4.588308 4.298980 2.788161 6.245533 4.038820 4.876882 2.394953 2.394578 3.766634 4.661812 8.427024 4.110317 1.389268 1.391054 8.407454 0.000000 7.828113 4.029358 5.042085 5.984332 3.434250 2.155504 1.093601 2.633410 3.510106 2.154904 3.472337 2.647623 4.083786 4.596870 4.505697 4.096096 5.440856 5.841920 4.756173 6.197886 5.744587 5.426234 6.095142 6.107550 0.000000 6.519698 4.045155 4.623328 6.132975 4.441919 2.162529 1.092270 2.685752 2.844045 2.172137 2.742170 3.380843 2.815845 4.171277 3.894475 2.898275 4.114636 5.143830 5.127027 5.124840 4.851437 4.087695 5.849487 4.906658 1.754632 0.000000 9.047382 2.076011 3.273448 3.926663 3.382762 2.199313 2.744593 1.089468 3.493338 4.187625 5.214251 2.639418 4.169041 4.449023 5.954634 5.814506 5.483801 5.701644 2.697954 6.142616 7.060284 6.942489 4.156496 7.475281 2.415709 3.054205 0.000000 7.947217 2.059024 2.538582 4.145828 4.422980 2.179500 2.700921 1.087637 2.818399 4.184568 4.753792 3.382414 2.910355 4.030516 5.520477 5.021454 4.160935 5.009889 3.295757 5.070252 6.370038 5.940158 3.771049 6.532979 2.935357 2.424325 1.777389 0.000000 6.540806 5.275165 6.140669 6.895545 3.109923 2.819931 2.173164 4.227209 3.443905 1.093586 2.148323 2.673161 4.247192 3.947116 2.636534 3.412673 5.256834 5.026591 5.820472 5.595007 4.025938 4.576858 7.037536 4.798772 2.563022 3.071245 4.394743 4.714399 0.000000 6.535397 5.934026 6.744161 7.837166 4.524355 3.518330 2.128820 4.613412 4.243667 1.094249 2.135182 3.895110 4.591201 5.132223 3.298929 2.745961 5.668078 6.123368 6.703445 6.356113 4.490685 4.096626 7.828449 4.788858 2.330811 2.544472 4.676620 4.766745 1.751843 0.000000 5.536913 3.797615 3.677194 5.627840 5.290362 2.726586 2.865000 3.061411 2.158987 3.655671 3.356213 4.149876 1.082965 3.393695 3.979091 3.233252 2.138014 3.864741 5.051391 3.390990 4.410275 3.746698 4.900861 4.283729 3.768951 2.229857 3.975904 2.499597 4.420542 4.358235 0.000000 6.892004 3.639816 4.009504 4.258353 2.764242 2.781214 4.039400 3.791534 2.157593 4.253885 4.346605 2.426629 3.395540 1.083541 3.858242 5.436993 3.863270 2.140909 3.825151 3.389172 4.606535 6.005313 4.347416 5.622904 4.708999 4.679695 4.492526 4.494261 3.887107 5.324588 4.300826 0.000000 4.871246 5.986850 6.447751 7.281801 4.164417 3.773379 3.757488 5.326579 3.331997 2.743422 2.150784 3.754015 3.947850 3.174615 1.084118 3.387243 4.340793 3.662096 6.547938 4.216090 2.139943 3.870985 7.205657 3.374276 4.582467 4.334740 5.891495 5.725572 2.399105 3.586870 4.548485 3.284156 0.000000 4.873483 6.444924 6.776779 8.448674 6.309263 4.332635 3.153082 5.205468 4.368632 2.724289 2.154565 5.364615 3.871614 5.433538 3.388024 1.085386 4.593798 5.977280 7.550831 5.614089 3.870899 2.139870 8.004851 3.375506 3.836045 2.592897 5.639930 4.841606 3.759935 2.622533 3.336112 6.086988 4.289798 0.000000 4.321048 5.370503 4.729581 6.637167 6.885044 4.676214 5.067609 5.143668 3.399920 5.412208 4.507754 5.860587 2.143943 3.863981 4.494306 4.200660 1.084109 3.392085 6.487110 2.154493 4.168807 3.850927 5.632577 3.816221 6.082563 4.566361 6.182214 4.677852 6.035329 6.200258 2.452230 4.947317 5.136506 4.678836 0.000000 5.979103 5.246964 4.973655 5.504414 5.208375 4.710132 5.819416 5.602388 3.401019 5.847735 5.304859 4.802258 3.866204 2.148019 4.412369 6.077601 3.394022 1.084356 5.571613 2.152696 4.402242 6.087203 5.135684 5.296318 6.711039 6.150502 6.520883 5.978009 5.673668 6.928670 4.949084 2.453707 4.087154 6.926733 4.294088 0.000000 10.313962 2.148564 3.262142 2.164227 3.085300 3.566366 4.799402 2.880109 4.349745 5.910167 6.818553 3.057901 5.405674 4.516295 7.076427 7.718115 6.404442 5.673060 1.078180 6.526119 8.125696 8.697204 3.227198 8.856975 4.645420 5.375612 2.710555 3.824526 5.680497 6.626959 5.693032 4.090344 6.655571 7.830893 7.297089 6.118965 0.000000 4.592830 5.966854 5.303330 6.600540 6.872421 5.425302 6.222640 6.139109 3.888972 6.316449 5.373137 6.123192 3.398799 3.400118 4.699331 5.565129 2.155266 2.153056 6.714526 1.084280 4.163955 5.133172 5.749035 4.402499 7.258324 6.121268 7.201251 6.068760 6.553997 7.291734 4.283688 4.283979 4.947697 6.358773 2.485012 2.485931 7.486586 0.000000 2.870196 7.478128 7.525813 8.642561 6.427753 5.571968 5.602689 6.980540 4.563723 4.690895 3.412551 5.899973 4.543508 4.233653 2.156447 3.868286 4.177066 3.846345 8.182344 3.809117 1.082752 3.405576 8.250492 2.152420 6.595152 5.796075 7.761733 7.120057 4.710696 5.411612 5.205290 4.705881 2.469817 4.953615 4.626559 4.087064 8.525927 4.021191 0.000000 2.872447 7.855662 7.815945 9.653374 7.991762 5.969762 5.219211 6.893352 5.373461 4.681267 3.416077 7.040651 4.482759 6.119969 3.870048 2.157404 4.445330 6.099286 9.011536 5.322184 3.405209 1.083113 8.964018 2.153710 6.102254 4.641362 7.576772 6.434789 5.531747 4.826261 4.191332 6.964827 4.954077 2.471707 4.117347 6.934360 9.478225 5.674640 4.297625 0.000000 9.777781 3.165746 2.119979 2.163028 6.235955 5.277693 6.686923 4.511900 4.833035 7.827042 8.000968 5.692440 5.061394 4.773169 8.015992 8.473628 5.259883 4.975138 3.210443 5.224032 8.462293 8.904052 1.077676 8.876827 7.094922 6.706600 5.198959 4.643428 7.952182 8.743835 5.491273 5.020139 7.903151 8.721407 5.817213 5.348760 4.225646 5.759851 8.696808 9.453906 0.000000 11.003260 3.112256 3.171508 1.016010 5.105289 5.246550 6.717616 4.510598 5.343779 7.814211 8.371417 5.011838 6.147189 5.123455 8.377318 9.168143 6.704659 5.775107 2.098062 6.543073 9.133704 9.873291 2.138224 9.833853 6.836122 7.095214 4.771401 5.141092 7.643723 8.683831 6.618639 4.827897 7.977922 9.409634 7.516687 5.980078 2.579923 7.258912 9.343518 10.599721 2.581701 0.000000 C19H18ClN4(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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:5.188,-1.3668,-.0615;-3.4943,-.0745,-.7322;-3.3197,-1.3608,-1.1626;-4.9897,-1.2239,.2545;-2.4129,2.1551,2.0373;-1.3839,1.1909,-.1739;-.4834,2.304,-.8021;-2.5827,.9895,-1.1578;-.6637,-.144,.0724;.7339,2.752,.0315;1.8884,1.7751,.0393;-1.9395,1.7216,1.0798;.0478,-.7388,-.9747;-.7233,-.7967,1.3042;2.2032,1.0312,1.1784;2.6412,1.5641,-1.1212;.7129,-1.9445,-.781;-.064,-2.0114,1.4965;-4.5009,.0121,.1234;.6621,-2.5855,.4576;3.2149,.0735,1.1609;3.6588,.6147,-1.1614;-4.2458,-2.0429,-.549;3.9237,-.1296,-.0165;-1.1226,3.1736,-.978;-.154,1.9513,-1.782;-3.1616,1.9076,-1.2523;-2.2005,.7002,-2.1342;.423,2.9722,1.0566;1.073,3.6992,-.3987;.1002,-.2581,-1.9437;-1.2672,-.3587,2.1327;1.6349,1.178,2.0899;2.4216,2.1368,-2.0167;1.2782,-2.3807,-1.5967;-.112,-2.4979,2.4644;-4.8498,.9052,.6166;1.1878,-3.5216,.609;3.4354,-.512,2.0446;4.2291,.4517,-2.0676;-4.4164,-3.102,-.6527;-5.7778,-1.4919,.8371; 0.4544738 0.1471019 0.1285009 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= 644 RedAO= T EigKep= 1.07D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.20D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.22663099594 -1414.22663100 1 1.408852825023e+03 -7.609041661890e+03 2.625206539602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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. PT1036.500S Fri Nov 1 00:55:58 2024 -101.56021 -14.47065 -14.44394 -14.40286 -14.34204 -10.32189 -10.29681 -10.26372 -10.26310 -10.24183 -10.24066 -10.20810 -10.20125 -10.19282 -10.19044 -10.18970 -10.18874 -10.18852 -10.18620 -10.18601 -10.18559 -10.18538 -10.18512 -10.18480 -9.47487 -7.23924 -7.22982 -7.22949 -1.16308 -1.00743 -0.94871 -0.92356 -0.89935 -0.88750 -0.85547 -0.84676 -0.79433 -0.77437 -0.76483 -0.76241 -0.74987 -0.71783 -0.70594 -0.67511 -0.65301 -0.63653 -0.62759 -0.62579 -0.60897 -0.59013 -0.55958 -0.55130 -0.54766 -0.52866 -0.51674 -0.51242 -0.50005 -0.49531 -0.47883 -0.47044 -0.46801 -0.46176 -0.44863 -0.44420 -0.43715 -0.43514 -0.42785 -0.41875 -0.40373 -0.40045 -0.39871 -0.38598 -0.38297 -0.38129 -0.37261 -0.37247 -0.36284 -0.35909 -0.35713 -0.35251 -0.34529 -0.33986 -0.33270 -0.32391 -0.27668 -0.27354 -0.26587 -0.24510 -0.06866 -0.04209 -0.03835 -0.03254 -0.02698 -0.02163 -0.01094 -0.00440 -0.00240 0.00036 0.00370 0.00603 0.00887 0.01680 0.02129 0.02715 0.02870 0.03191 0.03708 0.04015 0.04484 0.04816 0.05358 0.05559 0.06033 0.06430 0.06598 0.07024 0.07467 0.07516 0.07986 0.08430 0.08852 0.09323 0.09547 0.09655 0.09923 0.10568 0.10618 0.11081 0.11366 0.11503 0.11742 0.12352 0.12485 0.12697 0.13113 0.13374 0.13649 0.14031 0.14324 0.14726 0.14794 0.15015 0.15336 0.15668 0.15992 0.16246 0.16417 0.16611 0.16707 0.16906 0.17306 0.17682 0.18085 0.18158 0.18288 0.18584 0.18760 0.19146 0.19338 0.19503 0.20002 0.20122 0.20456 0.20511 0.20984 0.21139 0.21476 0.21673 0.21870 0.22098 0.22260 0.22483 0.22791 0.22888 0.23219 0.23447 0.23673 0.24003 0.24217 0.24414 0.24774 0.25052 0.25400 0.25453 0.25595 0.25870 0.26150 0.26451 0.26494 0.26892 0.27168 0.27413 0.27737 0.27782 0.28255 0.28628 0.28821 0.29284 0.29698 0.29942 0.30013 0.30301 0.30564 0.31192 0.31378 0.31742 0.31997 0.32228 0.32637 0.32968 0.33359 0.33409 0.33653 0.33706 0.34337 0.35200 0.35450 0.36091 0.36265 0.36482 0.37399 0.38241 0.39213 0.40156 0.40762 0.41312 0.41825 0.42247 0.43541 0.43862 0.44881 0.46414 0.48243 0.49200 0.50113 0.50547 0.51295 0.51947 0.52331 0.52867 0.53281 0.53800 0.54899 0.55434 0.55919 0.56727 0.57238 0.57957 0.58632 0.59093 0.59357 0.59643 0.60235 0.60675 0.61151 0.61531 0.62063 0.62399 0.63309 0.63379 0.63913 0.64278 0.64607 0.65213 0.65790 0.66472 0.66630 0.67099 0.67712 0.68021 0.68135 0.68783 0.69076 0.69205 0.69478 0.70111 0.70378 0.71144 0.71487 0.71689 0.71995 0.72899 0.72936 0.73341 0.73534 0.73839 0.75084 0.75544 0.76138 0.76596 0.76672 0.77467 0.78311 0.78826 0.79034 0.79358 0.79882 0.81121 0.81512 0.82012 0.82922 0.83035 0.84103 0.84308 0.84771 0.85144 0.85579 0.86088 0.86495 0.87187 0.87483 0.88320 0.88553 0.88946 0.89266 0.90508 0.91084 0.91216 0.91661 0.93266 0.93850 0.94360 0.94564 0.95205 0.95854 0.96300 0.96972 0.97506 0.97714 0.98415 0.99173 0.99878 1.00298 1.01094 1.02333 1.03342 1.03775 1.05123 1.05623 1.06272 1.06784 1.07743 1.08872 1.09721 1.10182 1.10833 1.11800 1.11995 1.13105 1.13929 1.14946 1.16092 1.16801 1.17909 1.18301 1.18950 1.20104 1.21375 1.23393 1.24928 1.25186 1.26337 1.27280 1.27967 1.29815 1.30915 1.32385 1.33105 1.34105 1.36012 1.36718 1.38400 1.41098 1.42703 1.45290 1.45491 1.48525 1.49578 1.50757 1.51383 1.52239 1.52485 1.52895 1.53997 1.55051 1.55393 1.56215 1.57107 1.57664 1.58056 1.58508 1.59018 1.60188 1.60771 1.61400 1.61989 1.62889 1.63200 1.63419 1.64353 1.65456 1.66165 1.66249 1.67192 1.67535 1.68079 1.69360 1.69488 1.69910 1.70966 1.71539 1.72458 1.72778 1.73986 1.74269 1.75177 1.75806 1.77149 1.77392 1.77424 1.79107 1.79470 1.79854 1.80233 1.80707 1.81577 1.81728 1.83652 1.85042 1.86065 1.87468 1.90065 1.90449 1.91243 1.92169 1.93049 1.93663 1.94071 1.95049 1.95502 1.96058 1.97069 1.97160 1.98144 1.98637 1.99006 2.00048 2.00950 2.03224 2.04233 2.04300 2.05060 2.07161 2.07530 2.08551 2.09040 2.09539 2.10424 2.12593 2.13363 2.14796 2.17080 2.17326 2.18408 2.19685 2.20648 2.21991 2.23658 2.24289 2.25627 2.27209 2.27849 2.28401 2.29489 2.30506 2.32928 2.33775 2.35592 2.36382 2.37045 2.38933 2.39927 2.41452 2.42220 2.43197 2.44467 2.44975 2.45760 2.47098 2.47401 2.47945 2.49627 2.51528 2.52192 2.53933 2.55896 2.56371 2.57735 2.59762 2.60757 2.61243 2.62518 2.63551 2.64791 2.64925 2.66019 2.67171 2.68256 2.70407 2.71998 2.73652 2.74710 2.75490 2.75748 2.76004 2.77034 2.77346 2.77461 2.77972 2.78919 2.79007 2.80046 2.81163 2.81797 2.81959 2.82889 2.84937 2.85642 2.86777 2.87222 2.87707 2.88131 2.89033 2.89330 2.89910 2.91568 2.91969 2.92194 2.93058 2.93542 2.94824 2.95259 2.95861 2.96163 2.97070 2.99175 3.00133 3.01456 3.02957 3.05089 3.05305 3.08551 3.08687 3.10548 3.12205 3.15670 3.16218 3.16991 3.17738 3.19459 3.21481 3.25610 3.26584 3.28752 3.37227 3.38826 3.40974 3.42652 3.43673 3.45678 3.48595 3.51493 3.52991 3.54437 3.55583 3.58230 3.61029 3.64818 3.65159 3.67205 3.69326 3.74763 3.78402 3.81710 3.82120 3.82624 3.83881 3.86494 3.89473 3.94928 3.99377 4.00176 4.02057 4.03479 4.03960 4.06312 4.10283 4.14376 4.15368 4.16361 4.17407 4.18900 4.24668 4.35343 4.38539 4.54359 4.66681 4.73701 4.83645 4.84772 4.87942 4.99196 5.43398 9.78767 23.59497 23.66040 23.78551 23.83546 23.88119 23.89298 23.90049 23.93721 23.95443 23.97188 23.98509 24.00483 24.06633 24.08085 24.09483 24.10075 24.17588 24.19343 24.37152 25.90834 26.16672 26.69766 35.44171 35.48963 35.61541 35.89283 215.78265 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 Cl N N N N C C 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 0.210983 0.029193 -0.008392 -0.196599 -0.286079 1.490768 -0.057093 -0.799145 1.956913 -1.090387 1.147234 -0.669409 -0.611530 -0.976959 -0.194541 -1.021937 -0.407544 -0.462362 0.115696 -0.329934 -0.694373 -0.846275 0.031551 1.082308 0.190144 0.186722 0.251551 0.243014 0.180494 0.191990 0.147395 0.172248 0.151728 0.156327 0.158796 0.161216 0.246619 0.163136 0.170043 0.175662 0.222005 0.418821 1.00000 -21.3380 -1.6170 -3.2646 21.6468 -59.3288 -127.7738 -139.3552 22.4074 -0.9629 -16.4213 49.4905 -18.9545 -30.5359 22.4074 -0.9629 -16.4213 -656.6068 -47.8067 -25.2325 -62.7466 -109.6766 9.6969 17.0003 -18.3793 -26.0628 27.1874 -5402.8963 -2134.8178 -1003.6337 670.1122 -275.3038 157.2574 -84.0850 31.8092 -95.0037 -1405.4980 -1419.4757 -570.5513 -129.5069 52.2706 49.1581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction fenbuconazole CONF4 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.226631 RMSD=5.463e-09 Dipole=2.6538158,7.6035618,-2.7701763 Quadrupole=-4.9914588,16.3893162,-11.3978573,17.2564295,-23.9460692,-19.4453443 PG=C01 [X(C19H18Cl1N4)] 0 0.0730854115 -4.6614018023 2.6253940686 0 0.8901688644 3.3430001209 -0.9471796925 0 2.1203962276 3.1000197472 -0.4014183199 0 2.3049062117 3.8850633289 -2.442436792 0 -1.6729430011 1.6324299028 -3.0244719586 0 -0.862378441 1.5760578112 -0.5308984665 0 -2.1211101091 1.3629798416 0.3716376596 0 -0.3341195849 3.0136897629 -0.2144797023 0 0.2515729217 0.5385195961 -0.3214512263 0 -2.8852073029 0.037555396 0.179959695 0 -2.2081460594 -1.1744942553 0.7797449158 0 -1.3130138482 1.5806962526 -1.9305730914 0 0.7169415844 0.2890565182 0.973771048 0 0.8344945474 -0.1422182805 -1.3908709415 0 -1.6196370309 -2.1512972525 -0.0262195928 0 -2.1190501166 -1.3169812176 2.1689665009 0 1.7211045275 -0.6469457447 1.195083059 0 1.8488739985 -1.074691309 -1.1704853296 0 0.997305635 3.8164836978 -2.1789418657 0 2.2903673924 -1.3356451593 0.1230422789 0 -0.9263294493 -3.2254708694 0.5275075914 0 -1.434060652 -2.3835347689 2.7448263263 0 2.9675405163 3.4413393892 -1.3316369229 0 -0.8336620269 -3.3207096152 1.910405942 0 -2.8061596648 2.1909813875 0.1689452765 0 -1.8046571904 1.4630458848 1.4122618058 0 -1.08458698 3.7630867065 -0.4637660385 0 -0.091819593 3.081750477 0.8436379389 0 -3.0797962512 -0.1301287033 -0.8830298486 0 -3.8616853899 0.1706374435 0.6555226699 0 0.2888502925 0.8123386394 1.819777204 0 0.4934865377 0.0313774807 -2.4045958451 0 -1.6766324691 -2.0633768524 -1.1052621386 0 -2.5764981967 -0.5755622356 2.8163468626 0 2.0547604678 -0.8443633068 2.20750226 0 2.2817012562 -1.6025262848 -2.0130285521 0 0.1863644972 4.0873151921 -2.8358256396 0 3.0677801889 -2.0708665036 0.2983756236 0 -0.4559854785 -3.9649789545 -0.1083035132 0 -1.3620898073 -2.479414104 3.821283656 0 4.0409764456 3.390761116 -1.2506242217 0 2.719314081 4.21927814 -3.3077938446 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:.0731,-4.6614,2.6254;.8902,3.343,-.9472;2.1204,3.1,-.4014;2.3049,3.8851,-2.4424;-1.6729,1.6324,-3.0245;-.8624,1.5761,-.5309;-2.1211,1.363,.3716;-.3341,3.0137,-.2145;.2516,.5385,-.3215;-2.8852,.0376,.18;-2.2081,-1.1745,.7797;-1.313,1.5807,-1.9306;.7169,.2891,.9738;.8345,-.1422,-1.3909;-1.6196,-2.1513,-.0262;-2.1191,-1.317,2.169;1.7211,-.6469,1.1951;1.8489,-1.0747,-1.1705;.9973,3.8165,-2.1789;2.2904,-1.3356,.123;-.9263,-3.2255,.5275;-1.4341,-2.3835,2.7448;2.9675,3.4413,-1.3316;-.8337,-3.3207,1.9104;-2.8062,2.191,.1689;-1.8047,1.463,1.4123;-1.0846,3.7631,-.4638;-.0918,3.0817,.8436;-3.0798,-.1301,-.883;-3.8617,.1706,.6555;.2888,.8123,1.8198;.4935,.0314,-2.4046;-1.6766,-2.0634,-1.1053;-2.5765,-.5756,2.8163;2.0548,-.8444,2.2075;2.2817,-1.6025,-2.013;.1864,4.0873,-2.8358;3.0678,-2.0709,.2984;-.456,-3.965,-.1083;-1.3621,-2.4794,3.8213;4.041,3.3908,-1.2506;2.7193,4.2193,-3.3078; 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 fenbuconazole CONF4 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 668 A 644 A 644 1025 668 88 88 2160.8141426474 42 42 42 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 -0.0548561852 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.803486 0.000000 8.578621 1.367609 0.000000 10.183614 2.128640 2.194560 0.000000 8.636082 3.716280 4.839799 4.608298 0.000000 7.052884 2.523251 3.352040 4.360869 2.622613 0.000000 6.796108 3.837650 4.648150 5.819754 3.436134 1.563451 0.000000 8.193762 1.464301 2.463138 3.561958 3.405346 1.563958 2.502341 0.000000 5.979543 2.943544 3.171778 4.462523 3.493812 1.536633 2.605711 2.545770 0.000000 6.067276 5.142944 5.896843 6.972629 3.779099 2.638967 1.541861 3.939671 3.215862 0.000000 4.557298 5.743656 6.197007 7.506612 4.757870 3.330828 2.571556 4.694821 3.193316 1.512355 0.000000 7.851235 2.987774 4.054006 4.319891 1.152753 1.470436 2.449611 2.440631 2.474538 3.050807 3.967135 0.000000 5.258274 3.612012 3.429628 5.208010 4.847901 2.532717 3.093608 3.152823 1.398714 3.697143 3.276548 3.771507 0.000000 6.093697 3.513788 3.625557 4.414397 3.479263 2.563475 3.756016 3.565012 1.395299 4.041783 3.877477 2.805620 2.406522 0.000000 4.024548 6.110204 6.457937 7.594590 4.827934 3.836837 3.572102 5.325888 3.289940 2.536780 1.396448 4.200995 3.523479 3.452743 0.000000 4.024790 6.362483 6.640006 8.240006 5.989144 4.151887 3.226854 5.255616 3.907034 2.525453 1.399349 5.084531 3.471412 4.772414 2.400904 0.000000 4.569203 4.604282 4.092432 5.840504 5.875352 3.820359 4.413669 4.428438 2.421720 4.766249 3.986204 4.892646 1.390476 2.779925 3.862021 4.017983 0.000000 5.516033 4.526033 4.253634 5.140524 4.813415 3.845313 4.907256 4.732258 2.423774 5.047011 4.502529 4.198375 2.781890 1.395364 3.807754 5.191827 2.407323 0.000000 9.788277 1.323972 2.221316 1.335647 3.551794 3.345741 4.716954 2.505251 3.840760 5.909198 6.628620 3.224594 4.739298 4.039664 6.862726 7.414071 5.641820 5.066137 0.000000 4.715799 4.999565 4.469796 5.817017 5.867209 4.341136 5.177404 5.091028 2.804773 5.354950 4.549049 5.070181 2.416415 2.415733 3.996962 4.860979 1.395578 1.391484 5.789263 0.000000 2.731640 6.972746 7.082180 8.355905 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6.519698 4.045155 4.623328 6.132975 4.441919 2.162529 1.092270 2.685752 2.844045 2.172137 2.742170 3.380843 2.815845 4.171277 3.894475 2.898275 4.114636 5.143830 5.127027 5.124840 4.851437 4.087695 5.849487 4.906658 1.754632 0.000000 9.047382 2.076011 3.273448 3.926663 3.382762 2.199313 2.744593 1.089468 3.493338 4.187625 5.214251 2.639418 4.169041 4.449023 5.954634 5.814506 5.483801 5.701644 2.697954 6.142616 7.060284 6.942489 4.156496 7.475281 2.415709 3.054205 0.000000 7.947217 2.059024 2.538582 4.145828 4.422980 2.179500 2.700921 1.087637 2.818399 4.184568 4.753792 3.382414 2.910355 4.030516 5.520477 5.021454 4.160935 5.009889 3.295757 5.070252 6.370038 5.940158 3.771049 6.532979 2.935357 2.424325 1.777389 0.000000 6.540806 5.275165 6.140669 6.895545 3.109923 2.819931 2.173164 4.227209 3.443905 1.093586 2.148323 2.673161 4.247192 3.947116 2.636534 3.412673 5.256834 5.026591 5.820472 5.595007 4.025938 4.576858 7.037536 4.798772 2.563022 3.071245 4.394743 4.714399 0.000000 6.535397 5.934026 6.744161 7.837166 4.524355 3.518330 2.128820 4.613412 4.243667 1.094249 2.135182 3.895110 4.591201 5.132223 3.298929 2.745961 5.668078 6.123368 6.703445 6.356113 4.490685 4.096626 7.828449 4.788858 2.330811 2.544472 4.676620 4.766745 1.751843 0.000000 5.536913 3.797615 3.677194 5.627840 5.290362 2.726586 2.865000 3.061411 2.158987 3.655671 3.356213 4.149876 1.082965 3.393695 3.979091 3.233252 2.138014 3.864741 5.051391 3.390990 4.410275 3.746698 4.900861 4.283729 3.768951 2.229857 3.975904 2.499597 4.420542 4.358235 0.000000 6.892004 3.639816 4.009504 4.258353 2.764242 2.781214 4.039400 3.791534 2.157593 4.253885 4.346605 2.426629 3.395540 1.083541 3.858242 5.436993 3.863270 2.140909 3.825151 3.389172 4.606535 6.005313 4.347416 5.622904 4.708999 4.679695 4.492526 4.494261 3.887107 5.324588 4.300826 0.000000 4.871246 5.986850 6.447751 7.281801 4.164417 3.773379 3.757488 5.326579 3.331997 2.743422 2.150784 3.754015 3.947850 3.174615 1.084118 3.387243 4.340793 3.662096 6.547938 4.216090 2.139943 3.870985 7.205657 3.374276 4.582467 4.334740 5.891495 5.725572 2.399105 3.586870 4.548485 3.284156 0.000000 4.873483 6.444924 6.776779 8.448674 6.309263 4.332635 3.153082 5.205468 4.368632 2.724289 2.154565 5.364615 3.871614 5.433538 3.388024 1.085386 4.593798 5.977280 7.550831 5.614089 3.870899 2.139870 8.004851 3.375506 3.836045 2.592897 5.639930 4.841606 3.759935 2.622533 3.336112 6.086988 4.289798 0.000000 4.321048 5.370503 4.729581 6.637167 6.885044 4.676214 5.067609 5.143668 3.399920 5.412208 4.507754 5.860587 2.143943 3.863981 4.494306 4.200660 1.084109 3.392085 6.487110 2.154493 4.168807 3.850927 5.632577 3.816221 6.082563 4.566361 6.182214 4.677852 6.035329 6.200258 2.452230 4.947317 5.136506 4.678836 0.000000 5.979103 5.246964 4.973655 5.504414 5.208375 4.710132 5.819416 5.602388 3.401019 5.847735 5.304859 4.802258 3.866204 2.148019 4.412369 6.077601 3.394022 1.084356 5.571613 2.152696 4.402242 6.087203 5.135684 5.296318 6.711039 6.150502 6.520883 5.978009 5.673668 6.928670 4.949084 2.453707 4.087154 6.926733 4.294088 0.000000 10.313962 2.148564 3.262142 2.164227 3.085300 3.566366 4.799402 2.880109 4.349745 5.910167 6.818553 3.057901 5.405674 4.516295 7.076427 7.718115 6.404442 5.673060 1.078180 6.526119 8.125696 8.697204 3.227198 8.856975 4.645420 5.375612 2.710555 3.824526 5.680497 6.626959 5.693032 4.090344 6.655571 7.830893 7.297089 6.118965 0.000000 4.592830 5.966854 5.303330 6.600540 6.872421 5.425302 6.222640 6.139109 3.888972 6.316449 5.373137 6.123192 3.398799 3.400118 4.699331 5.565129 2.155266 2.153056 6.714526 1.084280 4.163955 5.133172 5.749035 4.402499 7.258324 6.121268 7.201251 6.068760 6.553997 7.291734 4.283688 4.283979 4.947697 6.358773 2.485012 2.485931 7.486586 0.000000 2.870196 7.478128 7.525813 8.642561 6.427753 5.571968 5.602689 6.980540 4.563723 4.690895 3.412551 5.899973 4.543508 4.233653 2.156447 3.868286 4.177066 3.846345 8.182344 3.809117 1.082752 3.405576 8.250492 2.152420 6.595152 5.796075 7.761733 7.120057 4.710696 5.411612 5.205290 4.705881 2.469817 4.953615 4.626559 4.087064 8.525927 4.021191 0.000000 2.872447 7.855662 7.815945 9.653374 7.991762 5.969762 5.219211 6.893352 5.373461 4.681267 3.416077 7.040651 4.482759 6.119969 3.870048 2.157404 4.445330 6.099286 9.011536 5.322184 3.405209 1.083113 8.964018 2.153710 6.102254 4.641362 7.576772 6.434789 5.531747 4.826261 4.191332 6.964827 4.954077 2.471707 4.117347 6.934360 9.478225 5.674640 4.297625 0.000000 9.777781 3.165746 2.119979 2.163028 6.235955 5.277693 6.686923 4.511900 4.833035 7.827042 8.000968 5.692440 5.061394 4.773169 8.015992 8.473628 5.259883 4.975138 3.210443 5.224032 8.462293 8.904052 1.077676 8.876827 7.094922 6.706600 5.198959 4.643428 7.952182 8.743835 5.491273 5.020139 7.903151 8.721407 5.817213 5.348760 4.225646 5.759851 8.696808 9.453906 0.000000 11.003260 3.112256 3.171508 1.016010 5.105289 5.246550 6.717616 4.510598 5.343779 7.814211 8.371417 5.011838 6.147189 5.123455 8.377318 9.168143 6.704659 5.775107 2.098062 6.543073 9.133704 9.873291 2.138224 9.833853 6.836122 7.095214 4.771401 5.141092 7.643723 8.683831 6.618639 4.827897 7.977922 9.409634 7.516687 5.980078 2.579923 7.258912 9.343518 10.599721 2.581701 0.000000 C19H18ClN4(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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:5.188,-1.3668,-.0615;-3.4943,-.0745,-.7322;-3.3197,-1.3608,-1.1626;-4.9897,-1.2239,.2545;-2.4129,2.1551,2.0373;-1.3839,1.1909,-.1739;-.4834,2.304,-.8021;-2.5827,.9895,-1.1578;-.6637,-.144,.0724;.7339,2.752,.0315;1.8884,1.7751,.0393;-1.9395,1.7216,1.0798;.0478,-.7388,-.9747;-.7233,-.7967,1.3042;2.2032,1.0312,1.1784;2.6412,1.5641,-1.1212;.7129,-1.9445,-.781;-.064,-2.0114,1.4965;-4.5009,.0121,.1234;.6621,-2.5855,.4576;3.2149,.0735,1.1609;3.6588,.6147,-1.1614;-4.2458,-2.0429,-.549;3.9237,-.1296,-.0165;-1.1226,3.1736,-.978;-.154,1.9513,-1.782;-3.1616,1.9076,-1.2523;-2.2005,.7002,-2.1342;.423,2.9722,1.0566;1.073,3.6992,-.3987;.1002,-.2581,-1.9437;-1.2672,-.3587,2.1327;1.6349,1.178,2.0899;2.4216,2.1368,-2.0167;1.2782,-2.3807,-1.5967;-.112,-2.4979,2.4644;-4.8498,.9052,.6166;1.1878,-3.5216,.609;3.4354,-.512,2.0446;4.2291,.4517,-2.0676;-4.4164,-3.102,-.6527;-5.7778,-1.4919,.8371; 0.4544738 0.1471019 0.1285009 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= 644 RedAO= T EigKep= 1.07D-06 NBF= 644 NBsUse= 641 1.00D-06 EigRej= 9.20D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.22663099593 -1414.22663100 1 1.408852825023e+03 -7.609041661890e+03 2.625206539602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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 4.3150 287.33 0.0109 0.000 86 89 -0.12020 88 89 0.69517 -1414.06805696 2 Singlet-A 4.7967 258.48 0.0004 0.000 85 89 0.22339 87 89 0.66134 3 Singlet-A 4.8625 254.98 0.0028 0.000 87 90 0.11197 87 91 -0.11540 87 92 -0.14966 88 91 0.58203 88 92 -0.25402 4 Singlet-A 4.9849 248.72 0.0028 0.000 85 89 0.12939 86 89 0.55333 88 90 -0.35856 88 92 0.12979 5 Singlet-A 4.9889 248.52 0.0019 0.000 86 89 0.38284 88 90 0.53879 88 91 -0.12676 88 92 -0.11494 6 Singlet-A 5.1289 241.74 0.0020 0.000 85 91 -0.13176 85 92 -0.11738 86 90 -0.10656 86 92 0.11685 87 93 -0.18191 87 94 0.11767 88 91 0.20741 88 92 0.22335 88 93 0.42339 88 94 0.29454 7 Singlet-A 5.1787 239.41 0.0001 0.000 85 89 0.64847 86 89 -0.15465 87 89 -0.22972 8 Singlet-A 5.2046 238.22 0.0391 0.000 86 92 -0.13910 87 90 -0.13155 87 91 0.15444 88 90 0.23978 88 91 0.23263 88 92 0.48150 88 94 -0.19132 9 Singlet-A 5.3973 229.72 0.0780 0.000 85 91 -0.14748 86 91 -0.23643 86 94 -0.13440 87 90 0.36812 87 92 -0.17710 88 92 0.27194 88 93 -0.33291 10 Singlet-A 5.4540 227.33 0.0370 0.000 86 90 0.16055 87 90 -0.20187 87 91 0.20920 87 93 -0.10385 88 93 -0.33436 88 94 0.47583 PT40948.500S Fri Nov 1 07:20:08 2024 -101.56021 -14.47065 -14.44394 -14.40286 -14.34204 -10.32189 -10.29681 -10.26372 -10.26310 -10.24183 -10.24066 -10.20810 -10.20125 -10.19282 -10.19044 -10.18970 -10.18874 -10.18852 -10.18620 -10.18601 -10.18559 -10.18538 -10.18512 -10.18480 -9.47487 -7.23924 -7.22982 -7.22949 -1.16308 -1.00743 -0.94871 -0.92356 -0.89935 -0.88750 -0.85547 -0.84676 -0.79433 -0.77437 -0.76483 -0.76241 -0.74987 -0.71783 -0.70594 -0.67511 -0.65301 -0.63653 -0.62759 -0.62579 -0.60897 -0.59013 -0.55958 -0.55130 -0.54766 -0.52866 -0.51674 -0.51242 -0.50005 -0.49531 -0.47883 -0.47044 -0.46801 -0.46176 -0.44863 -0.44420 -0.43715 -0.43514 -0.42785 -0.41875 -0.40373 -0.40045 -0.39871 -0.38598 -0.38297 -0.38129 -0.37261 -0.37247 -0.36284 -0.35909 -0.35713 -0.35251 -0.34529 -0.33986 -0.33270 -0.32391 -0.27668 -0.27354 -0.26587 -0.24510 -0.06866 -0.04209 -0.03835 -0.03254 -0.02698 -0.02163 -0.01094 -0.00440 -0.00240 0.00036 0.00370 0.00603 0.00887 0.01680 0.02129 0.02715 0.02870 0.03191 0.03708 0.04015 0.04484 0.04816 0.05358 0.05559 0.06033 0.06430 0.06598 0.07024 0.07467 0.07516 0.07986 0.08430 0.08852 0.09323 0.09547 0.09655 0.09923 0.10568 0.10618 0.11081 0.11366 0.11503 0.11742 0.12352 0.12485 0.12697 0.13113 0.13374 0.13649 0.14031 0.14324 0.14726 0.14794 0.15015 0.15336 0.15668 0.15992 0.16246 0.16417 0.16611 0.16707 0.16906 0.17306 0.17682 0.18085 0.18158 0.18288 0.18584 0.18760 0.19146 0.19338 0.19503 0.20002 0.20122 0.20456 0.20511 0.20984 0.21139 0.21476 0.21673 0.21870 0.22098 0.22260 0.22483 0.22791 0.22888 0.23219 0.23447 0.23673 0.24003 0.24217 0.24414 0.24774 0.25052 0.25400 0.25453 0.25595 0.25870 0.26150 0.26451 0.26494 0.26892 0.27168 0.27413 0.27737 0.27782 0.28255 0.28628 0.28821 0.29284 0.29698 0.29942 0.30013 0.30301 0.30564 0.31192 0.31378 0.31742 0.31997 0.32228 0.32637 0.32968 0.33359 0.33409 0.33653 0.33706 0.34337 0.35200 0.35450 0.36091 0.36265 0.36482 0.37399 0.38241 0.39213 0.40156 0.40762 0.41312 0.41825 0.42247 0.43541 0.43862 0.44881 0.46414 0.48243 0.49200 0.50113 0.50547 0.51295 0.51947 0.52331 0.52867 0.53281 0.53800 0.54899 0.55434 0.55919 0.56727 0.57238 0.57957 0.58632 0.59093 0.59357 0.59643 0.60235 0.60675 0.61151 0.61531 0.62063 0.62399 0.63309 0.63379 0.63913 0.64278 0.64607 0.65213 0.65790 0.66472 0.66630 0.67099 0.67712 0.68021 0.68135 0.68783 0.69076 0.69205 0.69478 0.70111 0.70378 0.71144 0.71487 0.71689 0.71995 0.72899 0.72936 0.73341 0.73534 0.73839 0.75084 0.75544 0.76138 0.76596 0.76672 0.77467 0.78311 0.78826 0.79034 0.79358 0.79882 0.81121 0.81512 0.82012 0.82922 0.83035 0.84103 0.84308 0.84771 0.85144 0.85579 0.86088 0.86495 0.87187 0.87483 0.88320 0.88553 0.88946 0.89266 0.90508 0.91084 0.91216 0.91661 0.93266 0.93850 0.94360 0.94564 0.95205 0.95854 0.96300 0.96972 0.97506 0.97714 0.98415 0.99173 0.99878 1.00298 1.01094 1.02333 1.03342 1.03775 1.05123 1.05623 1.06272 1.06784 1.07743 1.08872 1.09721 1.10182 1.10833 1.11800 1.11995 1.13105 1.13929 1.14946 1.16092 1.16801 1.17909 1.18301 1.18950 1.20104 1.21375 1.23393 1.24928 1.25186 1.26337 1.27280 1.27967 1.29815 1.30915 1.32385 1.33105 1.34105 1.36012 1.36718 1.38400 1.41098 1.42703 1.45290 1.45491 1.48525 1.49578 1.50757 1.51383 1.52239 1.52485 1.52895 1.53997 1.55051 1.55393 1.56215 1.57107 1.57664 1.58056 1.58508 1.59018 1.60188 1.60771 1.61400 1.61989 1.62889 1.63200 1.63419 1.64353 1.65456 1.66165 1.66249 1.67192 1.67535 1.68079 1.69360 1.69488 1.69910 1.70966 1.71539 1.72458 1.72778 1.73986 1.74269 1.75177 1.75806 1.77149 1.77392 1.77424 1.79107 1.79470 1.79854 1.80233 1.80707 1.81577 1.81728 1.83652 1.85042 1.86065 1.87468 1.90065 1.90449 1.91243 1.92169 1.93049 1.93663 1.94071 1.95049 1.95502 1.96058 1.97069 1.97160 1.98144 1.98637 1.99006 2.00048 2.00950 2.03224 2.04233 2.04300 2.05060 2.07161 2.07530 2.08551 2.09040 2.09539 2.10424 2.12593 2.13363 2.14796 2.17080 2.17326 2.18408 2.19685 2.20648 2.21991 2.23658 2.24289 2.25627 2.27209 2.27849 2.28401 2.29489 2.30506 2.32928 2.33775 2.35592 2.36382 2.37045 2.38933 2.39927 2.41452 2.42220 2.43197 2.44467 2.44975 2.45760 2.47098 2.47401 2.47945 2.49627 2.51528 2.52192 2.53933 2.55896 2.56371 2.57735 2.59762 2.60757 2.61243 2.62518 2.63551 2.64791 2.64925 2.66019 2.67171 2.68256 2.70407 2.71998 2.73652 2.74710 2.75490 2.75748 2.76004 2.77034 2.77346 2.77461 2.77972 2.78919 2.79007 2.80046 2.81163 2.81797 2.81959 2.82889 2.84937 2.85642 2.86777 2.87222 2.87707 2.88131 2.89033 2.89330 2.89910 2.91568 2.91969 2.92194 2.93058 2.93542 2.94824 2.95259 2.95861 2.96163 2.97070 2.99175 3.00133 3.01456 3.02957 3.05089 3.05305 3.08551 3.08687 3.10548 3.12205 3.15670 3.16218 3.16991 3.17738 3.19459 3.21481 3.25610 3.26584 3.28752 3.37227 3.38826 3.40974 3.42652 3.43673 3.45678 3.48595 3.51493 3.52991 3.54437 3.55583 3.58230 3.61029 3.64818 3.65159 3.67205 3.69326 3.74763 3.78402 3.81710 3.82120 3.82624 3.83881 3.86494 3.89473 3.94928 3.99377 4.00176 4.02057 4.03479 4.03960 4.06312 4.10283 4.14376 4.15368 4.16361 4.17407 4.18900 4.24668 4.35343 4.38539 4.54359 4.66681 4.73701 4.83645 4.84772 4.87942 4.99196 5.43398 9.78767 23.59497 23.66040 23.78551 23.83546 23.88119 23.89298 23.90049 23.93721 23.95443 23.97188 23.98509 24.00483 24.06633 24.08085 24.09483 24.10075 24.17588 24.19343 24.37152 25.90834 26.16672 26.69766 35.44171 35.48963 35.61541 35.89283 215.78265 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 Cl N N N N C C 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 0.210983 0.029193 -0.008392 -0.196599 -0.286079 1.490768 -0.057093 -0.799145 1.956913 -1.090387 1.147234 -0.669409 -0.611530 -0.976959 -0.194541 -1.021937 -0.407544 -0.462362 0.115696 -0.329934 -0.694373 -0.846275 0.031551 1.082308 0.190144 0.186722 0.251551 0.243014 0.180494 0.191990 0.147395 0.172248 0.151728 0.156327 0.158796 0.161216 0.246619 0.163136 0.170043 0.175662 0.222005 0.418821 1.00000 -21.3380 -1.6170 -3.2646 21.6468 -59.3288 -127.7738 -139.3552 22.4074 -0.9629 -16.4213 49.4905 -18.9545 -30.5359 22.4074 -0.9629 -16.4213 -656.6068 -47.8067 -25.2325 -62.7466 -109.6766 9.6969 17.0003 -18.3793 -26.0628 27.1874 -5402.8963 -2134.8178 -1003.6337 670.1122 -275.3038 157.2574 -84.0850 31.8092 -95.0037 -1405.4980 -1419.4757 -570.5513 -129.5069 52.2706 49.1581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum fenbuconazole CONF4 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.226631 RMSD=5.391e-09 PG=C01 [X(C19H18Cl1N4)] 0 0.0730854115 -4.6614018023 2.6253940686 0 0.8901688644 3.3430001209 -0.9471796925 0 2.1203962276 3.1000197472 -0.4014183199 0 2.3049062117 3.8850633289 -2.442436792 0 -1.6729430011 1.6324299028 -3.0244719586 0 -0.862378441 1.5760578112 -0.5308984665 0 -2.1211101091 1.3629798416 0.3716376596 0 -0.3341195849 3.0136897629 -0.2144797023 0 0.2515729217 0.5385195961 -0.3214512263 0 -2.8852073029 0.037555396 0.179959695 0 -2.2081460594 -1.1744942553 0.7797449158 0 -1.3130138482 1.5806962526 -1.9305730914 0 0.7169415844 0.2890565182 0.973771048 0 0.8344945474 -0.1422182805 -1.3908709415 0 -1.6196370309 -2.1512972525 -0.0262195928 0 -2.1190501166 -1.3169812176 2.1689665009 0 1.7211045275 -0.6469457447 1.195083059 0 1.8488739985 -1.074691309 -1.1704853296 0 0.997305635 3.8164836978 -2.1789418657 0 2.2903673924 -1.3356451593 0.1230422789 0 -0.9263294493 -3.2254708694 0.5275075914 0 -1.434060652 -2.3835347689 2.7448263263 0 2.9675405163 3.4413393892 -1.3316369229 0 -0.8336620269 -3.3207096152 1.910405942 0 -2.8061596648 2.1909813875 0.1689452765 0 -1.8046571904 1.4630458848 1.4122618058 0 -1.08458698 3.7630867065 -0.4637660385 0 -0.091819593 3.081750477 0.8436379389 0 -3.0797962512 -0.1301287033 -0.8830298486 0 -3.8616853899 0.1706374435 0.6555226699 0 0.2888502925 0.8123386394 1.819777204 0 0.4934865377 0.0313774807 -2.4045958451 0 -1.6766324691 -2.0633768524 -1.1052621386 0 -2.5764981967 -0.5755622356 2.8163468626 0 2.0547604678 -0.8443633068 2.20750226 0 2.2817012562 -1.6025262848 -2.0130285521 0 0.1863644972 4.0873151921 -2.8358256396 0 3.0677801889 -2.0708665036 0.2983756236 0 -0.4559854785 -3.9649789545 -0.1083035132 0 -1.3620898073 -2.479414104 3.821283656 0 4.0409764456 3.390761116 -1.2506242217 0 2.719314081 4.21927814 -3.3077938446 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:.0731,-4.6614,2.6254;.8902,3.343,-.9472;2.1204,3.1,-.4014;2.3049,3.8851,-2.4424;-1.6729,1.6324,-3.0245;-.8624,1.5761,-.5309;-2.1211,1.363,.3716;-.3341,3.0137,-.2145;.2516,.5385,-.3215;-2.8852,.0376,.18;-2.2081,-1.1745,.7797;-1.313,1.5807,-1.9306;.7169,.2891,.9738;.8345,-.1422,-1.3909;-1.6196,-2.1513,-.0262;-2.1191,-1.317,2.169;1.7211,-.6469,1.1951;1.8489,-1.0747,-1.1705;.9973,3.8165,-2.1789;2.2904,-1.3356,.123;-.9263,-3.2255,.5275;-1.4341,-2.3835,2.7448;2.9675,3.4413,-1.3316;-.8337,-3.3207,1.9104;-2.8062,2.191,.1689;-1.8047,1.463,1.4123;-1.0846,3.7631,-.4638;-.0918,3.0817,.8436;-3.0798,-.1301,-.883;-3.8617,.1706,.6555;.2888,.8123,1.8198;.4935,.0314,-2.4046;-1.6766,-2.0634,-1.1053;-2.5765,-.5756,2.8163;2.0548,-.8444,2.2075;2.2817,-1.6025,-2.013;.1864,4.0873,-2.8358;3.0678,-2.0709,.2984;-.456,-3.965,-.1083;-1.3621,-2.4794,3.8213;4.041,3.3908,-1.2506;2.7193,4.2193,-3.3078; 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 fenbuconazole CONF4 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1250 A 1106 A 1106 1607 1250 88 88 2160.8141426474 42 42 42 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 -0.0548561852 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.803486 0.000000 8.578621 1.367609 0.000000 10.183614 2.128640 2.194560 0.000000 8.636082 3.716280 4.839799 4.608298 0.000000 7.052884 2.523251 3.352040 4.360869 2.622613 0.000000 6.796108 3.837650 4.648150 5.819754 3.436134 1.563451 0.000000 8.193762 1.464301 2.463138 3.561958 3.405346 1.563958 2.502341 0.000000 5.979543 2.943544 3.171778 4.462523 3.493812 1.536633 2.605711 2.545770 0.000000 6.067276 5.142944 5.896843 6.972629 3.779099 2.638967 1.541861 3.939671 3.215862 0.000000 4.557298 5.743656 6.197007 7.506612 4.757870 3.330828 2.571556 4.694821 3.193316 1.512355 0.000000 7.851235 2.987774 4.054006 4.319891 1.152753 1.470436 2.449611 2.440631 2.474538 3.050807 3.967135 0.000000 5.258274 3.612012 3.429628 5.208010 4.847901 2.532717 3.093608 3.152823 1.398714 3.697143 3.276548 3.771507 0.000000 6.093697 3.513788 3.625557 4.414397 3.479263 2.563475 3.756016 3.565012 1.395299 4.041783 3.877477 2.805620 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5.673668 6.928670 4.949084 2.453707 4.087154 6.926733 4.294088 0.000000 10.313962 2.148564 3.262142 2.164227 3.085300 3.566366 4.799402 2.880109 4.349745 5.910167 6.818553 3.057901 5.405674 4.516295 7.076427 7.718115 6.404442 5.673060 1.078180 6.526119 8.125696 8.697204 3.227198 8.856975 4.645420 5.375612 2.710555 3.824526 5.680497 6.626959 5.693032 4.090344 6.655571 7.830893 7.297089 6.118965 0.000000 4.592830 5.966854 5.303330 6.600540 6.872421 5.425302 6.222640 6.139109 3.888972 6.316449 5.373137 6.123192 3.398799 3.400118 4.699331 5.565129 2.155266 2.153056 6.714526 1.084280 4.163955 5.133172 5.749035 4.402499 7.258324 6.121268 7.201251 6.068760 6.553997 7.291734 4.283688 4.283979 4.947697 6.358773 2.485012 2.485931 7.486586 0.000000 2.870196 7.478128 7.525813 8.642561 6.427753 5.571968 5.602689 6.980540 4.563723 4.690895 3.412551 5.899973 4.543508 4.233653 2.156447 3.868286 4.177066 3.846345 8.182344 3.809117 1.082752 3.405576 8.250492 2.152420 6.595152 5.796075 7.761733 7.120057 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6.543073 9.133704 9.873291 2.138224 9.833853 6.836122 7.095214 4.771401 5.141092 7.643723 8.683831 6.618639 4.827897 7.977922 9.409634 7.516687 5.980078 2.579923 7.258912 9.343518 10.599721 2.581701 0.000000 C19H18ClN4(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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,23.2/rA:42nClNN2NN1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;/rC:5.188,-1.3668,-.0615;-3.4943,-.0745,-.7322;-3.3197,-1.3608,-1.1626;-4.9897,-1.2239,.2545;-2.4129,2.1551,2.0373;-1.3839,1.1909,-.1739;-.4834,2.304,-.8021;-2.5827,.9895,-1.1578;-.6637,-.144,.0724;.7339,2.752,.0315;1.8884,1.7751,.0393;-1.9395,1.7216,1.0798;.0478,-.7388,-.9747;-.7233,-.7967,1.3042;2.2032,1.0312,1.1784;2.6412,1.5641,-1.1212;.7129,-1.9445,-.781;-.064,-2.0114,1.4965;-4.5009,.0121,.1234;.6621,-2.5855,.4576;3.2149,.0735,1.1609;3.6588,.6147,-1.1614;-4.2458,-2.0429,-.549;3.9237,-.1296,-.0165;-1.1226,3.1736,-.978;-.154,1.9513,-1.782;-3.1616,1.9076,-1.2523;-2.2005,.7002,-2.1342;.423,2.9722,1.0566;1.073,3.6992,-.3987;.1002,-.2581,-1.9437;-1.2672,-.3587,2.1327;1.6349,1.178,2.0899;2.4216,2.1368,-2.0167;1.2782,-2.3807,-1.5967;-.112,-2.4979,2.4644;-4.8498,.9052,.6166;1.1878,-3.5216,.609;3.4354,-.512,2.0446;4.2291,.4517,-2.0676;-4.4164,-3.102,-.6527;-5.7778,-1.4919,.8371; 0.4544738 0.1471019 0.1285009 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= 1106 RedAO= T EigKep= 1.03D-06 NBF= 1106 NBsUse= 1101 1.00D-06 EigRej= 8.07D-07 NBFU= 1101 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= 1236 1236 1236 1236 1236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.23201450163 -1414.29725575493 -0.065241253303 -1414.29723855285 0.000017202077 -1414.29753911308 -0.000300560227 -1414.29757832334 -0.000039210256 -1414.29758341380 -0.000005090467 -1414.29758438222 -0.000000968420 -1414.29758443338 -0.000000051156 -1414.29758444146 -0.000000008084 -1414.29758444169 -0.000000000230 -1414.29758444197 -0.000000000276 -1414.29758444154 0.000000000431 -1414.29758444 12 1.408538315303e+03 -7.609097740139e+03 2.625506174126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412431247 LenY= 1410867497 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. 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0.87357 0.88161 0.88753 0.89687 0.89872 0.90667 0.90926 0.91016 0.91749 0.92618 0.92802 0.93207 0.93700 0.94581 0.94805 0.95643 0.96338 0.97049 0.97575 0.97739 0.98986 0.99387 0.99762 1.00162 1.00817 1.01311 1.01464 1.02296 1.02656 1.03471 1.03727 1.04772 1.05236 1.05677 1.06121 1.06557 1.07123 1.07853 1.08365 1.08889 1.09264 1.09731 1.10967 1.11366 1.11479 1.11818 1.11982 1.12354 1.13007 1.13545 1.13936 1.14293 1.15157 1.15401 1.15801 1.16253 1.16588 1.17296 1.17482 1.18022 1.18141 1.18436 1.19042 1.19297 1.20302 1.20928 1.21238 1.21390 1.21912 1.22323 1.22526 1.22957 1.23375 1.23816 1.23978 1.24541 1.25245 1.25692 1.25854 1.26388 1.26453 1.26716 1.27354 1.27828 1.27898 1.28552 1.29132 1.29456 1.30315 1.30566 1.30652 1.31379 1.32106 1.32401 1.32554 1.33138 1.33345 1.33720 1.34096 1.34485 1.34765 1.35330 1.35872 1.36270 1.36390 1.37284 1.37851 1.38352 1.38631 1.38751 1.38907 1.39785 1.40350 1.40681 1.40821 1.41441 1.41831 1.42286 1.42769 1.43206 1.43789 1.44199 1.44572 1.44871 1.45381 1.45864 1.46409 1.47006 1.47309 1.47629 1.48437 1.49519 1.50311 1.50667 1.51034 1.52366 1.53076 1.53468 1.54127 1.54348 1.55055 1.55458 1.56518 1.57075 1.57268 1.57882 1.58352 1.59367 1.59824 1.60246 1.60866 1.61896 1.62471 1.62626 1.63670 1.63944 1.64699 1.65323 1.66026 1.66693 1.67244 1.67911 1.68138 1.68812 1.69919 1.70675 1.70835 1.72030 1.72483 1.73166 1.74186 1.74708 1.75852 1.76455 1.77256 1.77521 1.78709 1.79457 1.80123 1.80889 1.82424 1.82500 1.83588 1.84945 1.85717 1.86476 1.87018 1.87773 1.88915 1.89259 1.90243 1.90867 1.91477 1.92546 1.92989 1.93620 1.94782 1.96358 1.96778 1.97041 1.97701 1.98177 1.98872 1.99626 2.00894 2.00963 2.01520 2.02105 2.02818 2.03351 2.04376 2.04825 2.05422 2.06099 2.06824 2.08264 2.08437 2.09242 2.09569 2.10614 2.11378 2.11582 2.13329 2.13884 2.14186 2.15794 2.16482 2.16807 2.17343 2.17836 2.18870 2.20141 2.20289 2.21100 2.22396 2.22641 2.22844 2.24841 2.25044 2.26113 2.27103 2.29420 2.29638 2.30544 2.31614 2.31738 2.33113 2.33508 2.35391 2.36323 2.37387 2.37979 2.38383 2.39847 2.39937 2.41552 2.42734 2.42871 2.43788 2.44888 2.45244 2.46584 2.47743 2.48034 2.48822 2.49667 2.51400 2.52137 2.53018 2.54194 2.54632 2.56337 2.57889 2.58730 2.59228 2.60507 2.63838 2.64255 2.65756 2.66651 2.67273 2.68314 2.69902 2.71743 2.72169 2.72935 2.74639 2.75710 2.76918 2.77070 2.77670 2.78964 2.79569 2.79966 2.80546 2.81872 2.82422 2.83711 2.84448 2.84599 2.85438 2.85709 2.86092 2.86310 2.86580 2.87349 2.88181 2.88419 2.89359 2.89938 2.90890 2.91933 2.92279 2.93137 2.93357 2.93524 2.93740 2.94084 2.95634 2.96442 2.96984 2.97558 2.98511 2.98654 2.99810 3.01837 3.02307 3.03010 3.03990 3.04413 3.04944 3.05478 3.07000 3.08054 3.08662 3.09632 3.10628 3.11562 3.12128 3.12882 3.13598 3.14178 3.14994 3.16011 3.16955 3.17593 3.18832 3.19030 3.19785 3.20560 3.20706 3.21573 3.21700 3.22307 3.22495 3.23841 3.24174 3.24649 3.26023 3.26125 3.26601 3.27997 3.29158 3.29275 3.29768 3.30135 3.31078 3.32217 3.32706 3.32776 3.33763 3.34119 3.34917 3.35655 3.36573 3.36921 3.37812 3.37924 3.38833 3.39086 3.40006 3.40949 3.41875 3.42334 3.42708 3.43624 3.45249 3.45977 3.46396 3.47492 3.48436 3.48998 3.49750 3.50376 3.51237 3.51390 3.52258 3.53191 3.53729 3.53930 3.54483 3.56192 3.56842 3.57271 3.58239 3.58439 3.60251 3.61783 3.62684 3.63364 3.63818 3.64687 3.65185 3.65387 3.65917 3.66312 3.67431 3.67995 3.68964 3.69449 3.71113 3.71322 3.72482 3.73349 3.73615 3.75280 3.76395 3.77101 3.77810 3.78567 3.79677 3.79712 3.80204 3.81376 3.82416 3.83326 3.83786 3.84550 3.85086 3.85272 3.86780 3.87334 3.88919 3.91659 3.92165 3.93196 3.94858 3.95481 3.96739 3.99834 4.00527 4.01426 4.02451 4.03176 4.04431 4.04929 4.06044 4.07006 4.07349 4.09724 4.10869 4.11750 4.16031 4.17209 4.17877 4.18366 4.20482 4.21119 4.21315 4.21829 4.22055 4.22916 4.23951 4.25388 4.26381 4.27565 4.27743 4.29204 4.29493 4.29922 4.30814 4.31228 4.32076 4.33211 4.33389 4.34491 4.35247 4.36064 4.36640 4.37022 4.38130 4.38462 4.38979 4.39986 4.40317 4.41045 4.42334 4.42482 4.43727 4.43789 4.46011 4.46570 4.46987 4.47699 4.48463 4.49940 4.50830 4.51336 4.51847 4.53389 4.54274 4.54951 4.55628 4.56569 4.57910 4.59243 4.59485 4.61327 4.61785 4.62195 4.62942 4.63097 4.64052 4.66198 4.67384 4.68302 4.69035 4.70223 4.71347 4.72345 4.73117 4.73803 4.74620 4.75713 4.78607 4.80385 4.81285 4.82324 4.83104 4.84237 4.85225 4.85582 4.87151 4.87939 4.90038 4.92018 4.94547 4.96285 4.98811 4.99004 5.01349 5.03322 5.04183 5.07664 5.08897 5.11046 5.16511 5.17426 5.19315 5.19712 5.21201 5.25992 5.27782 5.28140 5.30968 5.32353 5.36050 5.36738 5.39080 5.42736 5.43423 5.44308 5.51696 5.52769 5.58738 5.61319 5.70649 5.73881 5.79174 5.79971 5.81204 5.84247 5.85040 5.86264 5.88997 5.89334 5.90929 5.95737 5.96240 5.97795 6.00837 6.01436 6.02571 6.14694 6.18865 6.19295 6.21391 6.33053 6.37604 6.59121 6.60920 6.65085 6.66513 7.09875 7.10846 7.11817 7.12955 7.13505 7.14686 7.15660 7.17470 7.18317 7.19703 7.21044 7.22018 7.22499 7.24073 7.24896 7.28770 7.29023 7.29831 7.30674 7.31074 7.31988 7.32602 7.34466 7.34837 7.36676 7.37208 7.38628 7.39533 7.41530 7.42660 7.43371 7.44196 7.45596 7.45831 7.46628 7.47696 7.48391 7.51135 7.51643 7.52861 7.54455 7.54971 7.55434 7.60526 7.63125 7.63443 7.64346 7.65493 7.67129 7.67845 7.69904 7.73312 7.78726 7.80144 7.83970 7.86176 7.86583 7.88147 7.88454 7.89907 7.90485 7.92121 7.92563 7.94167 7.95688 7.97520 7.98156 7.99837 8.00733 8.02076 8.03143 8.08243 8.12005 8.13775 8.20214 8.24405 8.25936 8.29521 8.30844 8.32112 8.33110 8.34329 8.39389 8.39604 8.44039 8.46338 8.46881 8.51001 8.53927 8.71717 8.82082 8.88508 8.97305 9.37303 9.38915 10.05229 10.14359 10.20748 10.22691 10.33754 10.44330 10.47641 10.49948 10.57038 10.60749 10.71880 10.74388 10.89942 10.90334 10.93795 10.96637 11.16247 11.20797 11.22090 11.46572 12.27577 24.01318 24.07791 24.37464 24.44959 24.49759 24.64475 24.96383 24.96647 24.96871 24.97235 24.98907 25.09112 25.32264 25.37055 25.37777 25.40907 25.41110 25.79041 25.80402 26.12914 27.06927 28.22187 36.08925 36.21375 36.29608 37.03507 216.07130 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 Cl N N N N C C 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 -0.638798 -0.225034 -0.495308 -0.763539 -1.307473 -0.744195 0.142906 0.241967 2.470980 -0.485821 1.199748 0.744052 -0.275137 -0.626826 -0.316333 -0.493916 -0.581712 -0.563184 0.683580 -0.311798 -1.090740 -0.937636 0.569931 1.594199 0.170671 0.171615 0.206462 0.189970 0.155147 0.168057 0.135817 0.175582 0.140665 0.148533 0.148518 0.158239 0.274085 0.153752 0.154547 0.162869 0.241564 0.253995 1.00000 -21.2512 -1.6468 -3.2907 21.5674 -58.9908 -127.5437 -139.2203 22.7276 -0.6036 -16.2766 49.5941 -18.9588 -30.6354 22.7276 -0.6036 -16.2766 -654.0094 -47.3611 -25.3631 -62.5885 -108.9767 9.1655 16.3473 -18.4324 -26.0427 27.1894 -5380.1265 -2133.3462 -1003.9864 674.6434 -267.0437 159.2718 -83.1602 33.2608 -93.8542 -1403.5153 -1416.0238 -570.2228 -128.4488 53.0043 49.1920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-11-01T00:00:00.000 0 Single Point fenbuconazole CONF4 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2975844 RMSD=3.656e-09 Dipole=2.6576921,7.5766027,-2.7443451 Quadrupole=-4.8644711,16.5257926,-11.6613215,17.5438752,-23.9221259,-19.345124 PG=C01 [X(C19H18Cl1N4)] 0 0.0730854115 -4.6614018023 2.6253940686 0 0.8901688644 3.3430001209 -0.9471796925 0 2.1203962276 3.1000197472 -0.4014183199 0 2.3049062117 3.8850633289 -2.442436792 0 -1.6729430011 1.6324299028 -3.0244719586 0 -0.862378441 1.5760578112 -0.5308984665 0 -2.1211101091 1.3629798416 0.3716376596 0 -0.3341195849 3.0136897629 -0.2144797023 0 0.2515729217 0.5385195961 -0.3214512263 0 -2.8852073029 0.037555396 0.179959695 0 -2.2081460594 -1.1744942553 0.7797449158 0 -1.3130138482 1.5806962526 -1.9305730914 0 0.7169415844 0.2890565182 0.973771048 0 0.8344945474 -0.1422182805 -1.3908709415 0 -1.6196370309 -2.1512972525 -0.0262195928 0 -2.1190501166 -1.3169812176 2.1689665009 0 1.7211045275 -0.6469457447 1.195083059 0 1.8488739985 -1.074691309 -1.1704853296 0 0.997305635 3.8164836978 -2.1789418657 0 2.2903673924 -1.3356451593 0.1230422789 0 -0.9263294493 -3.2254708694 0.5275075914 0 -1.434060652 -2.3835347689 2.7448263263 0 2.9675405163 3.4413393892 -1.3316369229 0 -0.8336620269 -3.3207096152 1.910405942 0 -2.8061596648 2.1909813875 0.1689452765 0 -1.8046571904 1.4630458848 1.4122618058 0 -1.08458698 3.7630867065 -0.4637660385 0 -0.091819593 3.081750477 0.8436379389 0 -3.0797962512 -0.1301287033 -0.8830298486 0 -3.8616853899 0.1706374435 0.6555226699 0 0.2888502925 0.8123386394 1.819777204 0 0.4934865377 0.0313774807 -2.4045958451 0 -1.6766324691 -2.0633768524 -1.1052621386 0 -2.5764981967 -0.5755622356 2.8163468626 0 2.0547604678 -0.8443633068 2.20750226 0 2.2817012562 -1.6025262848 -2.0130285521 0 0.1863644972 4.0873151921 -2.8358256396 0 3.0677801889 -2.0708665036 0.2983756236 0 -0.4559854785 -3.9649789545 -0.1083035132 0 -1.3620898073 -2.479414104 3.821283656 0 4.0409764456 3.390761116 -1.2506242217 0 2.719314081 4.21927814 -3.3077938446