Gaussian 16 GINC-HAMILTON10 APULGAR Optimization fenbuconazole CONF16 octanol EM64L-G16RevC.01 28-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:-1.8571,-4.5681,-1.8884;2.0952,2.7663,.6315;1.6565,4.0333,.7215;2.705,3.7071,-1.1547;-1.4703,2.9489,1.6516;.3893,1.1286,1.3932;.1634,.1122,2.5398;1.7629,1.7949,1.6532;.3868,.5253,-.0067;-1.1991,-.5838,2.575;-1.415,-1.5936,1.4827;-.6505,2.1545,1.5164;1.1238,-.6319,-.2515;-.2734,1.1352,-1.0671;-.7957,-2.8391,1.543;-2.2026,-1.303,.3738;1.1615,-1.188,-1.5196;-.2291,.5818,-2.3408;2.7235,2.5531,-.5037;.4802,-.5856,-2.57;-.9309,-3.762,.5175;-2.3464,-2.2092,-.6661;2.0408,4.597,-.3766;-1.7005,-3.4326,-.5872;.296,.6525,3.4798;.9625,-.6302,2.5021;1.782,2.3061,2.6136;2.536,1.0276,1.6534;-2.0008,.1582,2.5639;-1.2667,-1.0835,3.5439;1.6665,-1.1201,.5478;-.846,2.0422,-.9166;-.1872,-3.0982,2.4019;-2.7059,-.346,.3072;1.7214,-2.0992,-1.6859;-.7591,1.0663,-3.1505;3.1702,1.6286,-.8328;.505,-1.0253,-3.5586;-.4409,-4.7245,.5815;-2.9533,-1.9581,-1.5258;1.8702,5.6252,-.648;3.1155,3.8807,-2.0657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516463/Gau-3852378.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516463/" 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 CONF16 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 1.7341 1.3438 1.4484 1.3149 1.2928 1.3251 1.3559 1.0142 1.1495 1.5488 1.5486 1.5243 1.466 1.5303 1.0923 1.0914 1.0882 1.0892 1.3936 1.3901 1.5032 1.0925 1.0923 1.3923 1.3908 1.3852 1.0825 1.3894 1.0831 1.3863 1.084 1.3868 1.0833 1.3894 1.0823 1.3851 1.0823 1.0782 1.0823 1.3861 1.082 1.3857 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 22 120.6775 111.5102 127.5813 104.9031 107.2467 125.7822 126.9711 106.7078 114.8311 107.0704 109.0232 108.294 110.6673 116.4466 107.1427 108.2976 108.2571 110.0795 106.1011 111.9398 107.6656 108.0439 111.4655 109.0534 108.5583 119.2756 121.8541 118.7819 114.629 110.1384 106.4717 110.0903 109.1663 105.9201 120.37 121.3529 118.2547 120.5698 120.6622 118.7632 120.6213 120.8289 118.5428 121.3414 119.8609 118.796 121.3302 119.7812 118.883 120.31 119.5224 120.1667 120.2522 119.4626 120.2838 106.0379 126.9055 127.0545 119.4323 120.2131 120.3546 119.0461 120.289 120.6648 119.0728 120.1514 120.7756 110.2974 125.6789 124.0231 119.5121 119.5561 120.9319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 -1 -2 180.9756 estimate D2E/DX2|estimate D2E/DX2 178.2428 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 -175.5164 -0.6338 85.4514 -37.3904 -154.4584 -88.5378 148.6203 31.5523 0.7074 -179.7811 175.1523 -5.3362 0.3039 -179.43 -0.4907 179.9988 179.4785 -0.0321 0.1135 179.8527 -179.8552 -0.116 174.3871 53.0818 -60.9774 -64.6905 174.0043 59.945 58.6016 -62.7037 -176.7629 179.4943 -59.8468 59.9958 54.934 175.5929 -64.5645 -65.5427 55.1162 174.9588 -46.684 136.7777 72.9603 -103.578 -168.0325 15.4292 71.2436 -53.5485 -167.9474 -168.0428 67.1651 -47.2339 -52.4786 -177.2707 68.3303 -178.7292 2.0829 -2.0838 178.7282 178.2581 -2.7209 1.7033 -179.2757 75.3036 -102.9455 -159.8789 21.872 -44.0086 137.7423 -176.9809 2.5463 1.3217 -179.1512 176.6639 -2.4682 -1.6211 179.2468 1.0033 -178.6525 -179.7935 0.5506 -0.2392 179.3202 -179.2822 0.2771 -0.0448 179.9152 -179.5769 0.3832 0.6362 -179.1958 179.7759 -0.0561 0.4899 -179.5646 -179.8565 0.089 -0.8698 179.1849 179.5745 -0.3709 179.02 -0.9857 -0.9399 179.0544 -179.3098 0.696 0.5212 -179.4731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2182.7290851284 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= 1.17D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 9.04D-07 NBFU= 640 Berny optimization. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00419 0.00645 0.00738 0.01137 0.01362 0.01539 0.01736 0.01907 0.02085 0.02208 0.02228 0.02230 0.02239 0.02243 0.02249 0.02256 0.02259 0.02262 0.02266 0.02271 0.02271 0.02274 0.02287 0.02320 0.02430 0.02577 0.02637 0.02744 0.02810 0.03760 0.04423 0.04813 0.05053 0.05208 0.05571 0.05623 0.07534 0.07699 0.08407 0.08682 0.08947 0.09588 0.09813 0.12832 0.12960 0.13402 0.15564 0.15988 0.15995 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16045 0.16110 0.19094 0.20126 0.20410 0.22001 0.22018 0.22049 0.22291 0.23038 0.23372 0.23507 0.23737 0.24994 0.25120 0.25247 0.26642 0.26989 0.27460 0.28309 0.29848 0.29908 0.31854 0.32499 0.34525 0.34552 0.34555 0.34698 0.35019 0.35083 0.35512 0.35602 0.35657 0.35705 0.35716 0.35719 0.35740 0.35755 0.35777 0.36236 0.36359 0.36487 0.39750 0.42975 0.43123 0.43156 0.43269 0.45270 0.46361 0.47106 0.47330 0.47540 0.47745 0.47819 0.48006 0.48039 0.48392 0.51895 0.54745 0.57059 0.60511 0.67716 1.34939 -5.10599833e-06 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 3.34514 2.58446 2.76265 2.50086 2.46338 2.52423 2.58335 1.91992 2.17752 2.95697 2.95535 2.90469 2.77914 2.91421 2.06618 2.06384 2.05723 2.05682 2.64517 2.63816 2.85711 2.06603 2.06755 2.64417 2.63898 2.62885 2.04638 2.63691 2.04766 2.63099 2.05106 2.63315 2.04878 2.63692 2.04874 2.62986 2.04898 2.03619 2.04885 2.62836 2.04665 2.62507 2.04598 2.03643 2.11001 1.94171 2.22823 1.82644 1.87299 2.19591 2.21423 1.85406 2.00023 1.86777 1.91027 1.89308 1.93415 2.03150 1.86653 1.88383 1.89385 1.91770 1.86296 1.96774 1.87285 1.87285 1.94068 1.89703 1.91102 2.08254 2.12618 2.07374 1.99896 1.91871 1.85916 1.92076 1.90277 1.85717 2.09846 2.11797 2.06601 2.10450 2.10237 2.07608 2.10493 2.10091 2.07718 2.11761 2.08888 2.07657 2.11705 2.08915 2.07662 2.09925 2.08659 2.09727 2.09846 2.08573 2.09894 1.85544 2.20780 2.21993 2.08509 2.09783 2.10026 2.07122 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0.00041 0.00042 0.00040 0.00039 0.00040 0.00038 -0.00004 -0.00003 -0.00011 -0.00009 -0.00010 -0.00008 0.00001 -0.00003 0.00000 -0.00004 -0.00008 -0.00004 -0.00008 -0.00012 -0.00008 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00018 0.00020 0.00021 0.00023 0.00019 0.00021 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 3.34506 2.58441 2.76262 2.50087 2.46338 2.52423 2.58337 1.91992 2.17752 2.95696 2.95533 2.90469 2.77916 2.91420 2.06618 2.06385 2.05724 2.05684 2.64517 2.63817 2.85712 2.06604 2.06755 2.64418 2.63899 2.62885 2.04638 2.63691 2.04766 2.63100 2.05107 2.63315 2.04879 2.63693 2.04874 2.62987 2.04898 2.03618 2.04885 2.62837 2.04666 2.62509 2.04598 2.03642 2.11001 1.94174 2.22820 1.82644 1.87299 2.19591 2.21424 1.85403 2.00025 1.86778 1.91021 1.89310 1.93419 2.03155 1.86650 1.88385 1.89380 1.91772 1.86295 1.96773 1.87285 1.87287 1.94070 1.89701 1.91101 2.08251 2.12621 2.07374 1.99901 1.91870 1.85913 1.92077 1.90276 1.85716 2.09846 2.11798 2.06600 2.10450 2.10236 2.07608 2.10493 2.10093 2.07716 2.11761 2.08889 2.07656 2.11705 2.08915 2.07661 2.09926 2.08658 2.09727 2.09846 2.08573 2.09894 1.85542 2.20782 2.21993 2.08508 2.09783 2.10026 2.07125 2.10820 2.10371 2.07270 2.10575 2.10464 1.92815 2.19147 2.16355 2.08117 2.08082 2.12119 3.16297 3.11126 -3.07038 -0.00878 1.47735 -0.66532 -2.71769 -1.57003 2.57049 0.51812 0.00939 -3.12675 3.06426 -0.07189 0.00463 -3.13082 -0.00620 3.12990 3.12566 -0.02143 0.00087 3.13644 -3.13085 0.00472 3.08357 0.96397 -1.03485 -1.08819 3.07539 1.07658 1.06377 -1.05583 -3.05465 3.11394 -1.06501 1.03981 0.94555 3.04979 -1.12858 -1.16663 0.93761 3.04242 -0.87552 2.30767 1.20469 -1.89530 -2.99141 0.19178 1.30157 -0.87143 -2.87673 -2.87653 1.23366 -0.77164 -0.84570 -3.01869 1.25919 -3.13235 0.03333 -0.03110 3.13458 3.12510 -0.03630 0.02490 -3.13650 1.22830 -1.87125 -2.88299 0.30065 -0.85228 2.33137 -3.07251 0.05207 0.02827 -3.13033 3.06917 -0.04294 -0.03114 3.13994 0.01593 -3.11265 3.13380 0.00522 -0.00352 3.12662 -3.12557 0.00456 -0.00257 3.13212 -3.12727 0.00741 0.00822 -3.11960 3.12053 -0.00728 0.00589 -3.13043 3.13439 -0.00193 -0.01206 3.12425 3.14108 -0.00580 3.11743 -0.02149 -0.01727 3.12700 -3.12018 0.01873 0.00764 -3.13662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000073 0.001635 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.786019e-08 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 1.7702 1.3676 1.4619 1.3234 1.3036 1.3358 1.3671 1.016 1.1523 1.5648 1.5639 1.5371 1.4707 1.5421 1.0934 1.0921 1.0886 1.0884 1.3998 1.3961 1.5119 1.0933 1.0941 1.3992 1.3965 1.3911 1.0829 1.3954 1.0836 1.3923 1.0854 1.3934 1.0842 1.3954 1.0841 1.3917 1.0843 1.0775 1.0842 1.3909 1.083 1.3891 1.0827 1.0776 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 22 120.8947 111.2519 127.6683 104.6473 107.3145 125.8166 126.8663 106.2299 114.6047 107.0151 109.4504 108.4652 110.8188 116.3964 106.9442 107.9353 108.5097 109.8761 106.7398 112.7431 107.3063 107.3066 111.1929 108.6915 109.4936 119.3205 121.8211 118.8165 114.532 109.9339 106.5218 110.0514 109.0209 106.4079 120.2328 121.351 118.3737 120.5787 120.4568 118.9504 120.6037 120.3733 119.0135 121.3301 119.6842 118.9786 121.298 119.6994 118.9814 120.2783 119.5528 120.1647 120.2329 119.5036 120.2602 106.3088 126.4976 127.1927 119.4668 120.1966 120.3359 118.6721 120.7924 120.5343 118.7557 120.6521 120.5874 110.4748 125.5617 123.9625 119.2411 119.2208 121.538 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A74 5 12 6 3 -1 181.1989 -DE/DX|=|0.0001 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 -175.9221 -0.5019 84.6465 -38.1182 -155.7111 -89.959 147.2764 29.6834 0.5367 -179.1505 175.5709 -4.1162 0.2653 -179.3825 -0.3534 179.3309 179.0869 -1.2288 0.0488 179.7033 -179.384 0.2705 176.6636 55.2163 -59.3086 -62.3558 176.1969 61.672 60.9384 -60.5089 -175.0338 178.394 -61.0426 59.5553 54.1527 174.7161 -64.6859 -66.8652 53.6982 174.2961 -50.1609 132.2215 69.0303 -108.5873 -171.3895 10.9929 74.574 -49.9272 -164.8246 -164.8106 70.6882 -44.2091 -48.4505 -172.9517 72.1509 -179.4713 1.9084 -1.7818 179.5979 179.056 -2.0794 1.4268 -179.7086 70.3657 -107.2262 -165.1953 17.2127 -48.8429 133.5652 -176.0433 2.9824 1.6195 -179.3548 175.852 -2.459 -1.7834 179.9056 0.9131 -178.3425 179.5539 0.2983 -0.2015 179.1414 -179.0814 0.2616 -0.1475 179.4574 -179.1799 0.425 0.4708 -178.7411 178.7937 -0.4182 0.3372 -179.362 179.5882 -0.111 -0.691 179.0077 179.971 -0.3303 178.6173 -1.2304 -0.9887 179.1636 -178.775 1.0728 0.4374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0562687579 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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2.821459 2.163298 2.760423 3.365725 2.758264 4.169323 2.981580 3.872971 4.065011 5.132408 4.719062 5.095141 4.163111 4.845514 6.064079 4.948583 1.745172 0.000000 8.987025 2.058814 2.564983 4.124923 3.452043 2.194488 2.727457 1.088191 3.461826 4.152123 5.168043 2.672881 4.156233 4.375394 5.853533 5.824081 5.447717 5.618217 3.265771 6.076792 6.969680 6.941830 3.775810 7.436867 2.386015 3.050626 0.000000 7.947045 2.064376 3.267406 3.885065 4.443146 2.164697 2.693137 1.089207 2.761765 4.170906 4.744548 3.382666 2.894306 3.912244 5.105214 5.433512 4.106834 4.878309 2.648685 4.966509 6.020828 6.300368 4.136006 6.546918 2.914432 2.438135 1.767767 0.000000 6.494760 5.226270 5.637973 6.969047 2.983594 2.832865 2.164829 4.204024 3.527554 1.092470 2.140379 2.627896 4.279482 4.137988 3.387989 2.640569 5.337413 5.232060 6.120906 5.750317 4.549818 4.019610 6.684607 4.786837 2.521630 3.067054 4.350433 4.708246 0.000000 6.480828 5.882641 6.533959 7.797510 4.459036 3.501599 2.117294 4.586753 4.234290 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8.049055 2.143422 3.238755 2.154118 5.426757 3.597014 4.766049 2.861550 3.106011 5.966441 6.063764 4.515931 3.104164 3.486721 6.429059 6.238352 3.527031 3.863337 1.078232 3.893221 6.906658 6.722331 3.208549 7.028581 5.273762 4.593222 3.776772 2.635283 6.359231 6.796864 3.423896 4.038344 6.639152 6.302951 4.089410 4.596518 0.000000 4.573838 5.870485 6.725671 5.745853 6.844142 5.401240 6.213015 6.058000 3.877472 6.381225 5.424444 6.099424 3.387462 3.388445 5.568482 4.782439 2.148310 2.145876 5.201901 1.082284 5.115332 4.230676 6.640300 4.414644 7.238684 6.090764 7.129277 5.958613 6.720551 7.320417 4.268578 4.267916 6.348543 5.071062 2.477923 2.477792 4.645127 0.000000 2.851460 7.908677 9.006548 9.165351 7.815791 5.967157 5.252994 6.964794 5.347177 4.657776 3.400555 6.945479 4.460030 6.089566 2.146020 3.854100 4.414682 6.061457 8.009718 5.283098 1.081977 3.393282 9.693655 2.149795 6.152711 4.735124 7.648621 6.564915 5.495903 4.766019 4.175362 6.942432 2.454209 4.937352 4.087688 6.896601 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4.855098 3.755443 2.608642 3.308558 6.128781 0.000000 4.872025 5.942614 6.462162 7.183141 4.041326 3.738024 3.739654 5.289847 3.310494 2.743018 2.150780 3.688709 3.923528 3.196411 3.387344 1.084169 4.342760 3.706874 6.426504 4.248268 3.871393 2.140311 7.179649 3.374096 4.564737 4.322801 5.867557 5.679362 2.404110 3.596601 4.501204 3.316490 4.289435 0.000000 4.292740 5.381001 6.578352 5.873905 6.879387 4.679570 5.066501 5.134270 3.401848 5.414777 4.506281 5.862025 2.144377 3.864804 4.196973 4.486578 1.084145 3.392249 4.872373 2.154725 3.837432 4.151454 6.802687 3.795062 6.080229 4.564558 6.169135 4.645263 6.049065 6.193049 2.450042 4.948219 4.681463 5.131303 0.000000 5.997965 5.187436 5.587120 5.064238 5.216751 4.710553 5.843284 5.566082 3.401767 5.906499 5.361745 4.809592 3.865648 2.147787 6.125302 4.470070 3.393602 1.084273 4.860755 2.152480 6.125277 4.446367 5.498810 5.330706 6.728750 6.168263 6.498232 5.920248 5.752858 6.988457 4.948418 2.454930 6.974313 4.151891 4.294052 0.000000 8.071269 2.146785 3.261057 2.164571 5.508346 3.642695 4.799798 2.873335 3.181433 6.007020 6.111378 4.585086 3.084808 3.680437 6.398654 6.357875 3.549585 4.073818 1.077503 4.025193 6.869171 6.827848 3.226679 7.050366 5.313555 4.597127 3.780891 2.626264 6.379332 6.844940 3.315860 4.267445 6.551645 6.472133 4.058229 4.852696 0.000000 4.606069 5.938185 6.786968 5.854772 6.872478 5.427705 6.237582 6.112029 3.890943 6.354951 5.413039 6.127730 3.399063 3.400661 5.599761 4.739388 2.155115 2.153224 5.312198 1.084206 5.161385 4.197212 6.717469 4.429182 7.268646 6.132879 7.179627 6.015936 6.607786 7.326311 4.282465 4.285221 6.393186 4.989527 2.485489 2.485663 4.782813 0.000000 2.871804 7.863105 9.016739 9.151535 7.928436 5.970872 5.224865 6.893747 5.372565 4.680656 3.416082 7.019783 4.470768 6.137234 2.157597 3.870324 4.445308 6.123524 7.958493 5.340679 1.083042 3.405478 9.710560 2.153629 6.112657 4.653979 7.577704 6.424667 5.530083 4.820223 4.152348 6.987781 2.472632 4.954412 4.104437 6.967079 7.353929 5.698066 0.000000 2.870418 7.430272 8.138308 8.274245 6.316518 5.536717 5.587262 6.938838 4.531107 4.690772 3.412788 5.839392 4.507241 4.228628 3.868514 2.156858 4.162160 3.864998 7.521763 3.823021 3.405806 1.082684 8.606614 2.152324 6.581344 5.786677 7.731810 7.064761 4.714777 5.419328 5.150630 4.708373 4.953845 2.470758 4.607083 4.126940 7.277309 4.051661 4.297566 0.000000 11.106789 3.165414 2.120030 2.162429 4.982211 5.217965 6.670327 4.509673 5.408062 7.750178 8.360548 4.900409 6.304241 5.144127 9.213331 8.350397 6.905901 5.862431 3.210219 6.714862 9.953130 9.149433 1.077630 9.899399 6.732324 7.105994 4.690844 5.212481 7.538472 8.604103 6.798745 4.743659 9.465758 7.900393 7.761785 6.033128 4.225158 7.456073 10.711996 9.349207 0.000000 9.935439 3.111825 3.170894 1.015979 6.110501 5.263900 6.711170 4.506653 4.875184 7.842497 8.062221 5.585751 5.244635 4.699073 8.612825 8.031226 5.472826 4.946242 2.098764 5.338254 9.072754 8.513780 2.137190 9.003209 7.079007 6.803047 5.137767 4.735554 7.916527 8.764278 5.742216 4.826659 8.891009 7.850122 6.109198 5.240499 2.581947 5.891820 9.670306 8.714988 2.579881 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:5.1772,-1.3646,-.0327;-3.4767,-.0882,-.758;-4.4886,.1683,.1256;-4.3962,-1.9675,-.369;-2.3285,2.149,2.059;-1.3761,1.1805,-.1843;-.4813,2.3071,-.7994;-2.5629,.9717,-1.1811;-.655,-.1583,.0406;.7283,2.759,.0437;1.8827,1.7828,.0588;-1.9162,1.7021,1.0802;.0819,-.7242,-1.0062;-.7533,-.8537,1.2472;2.6575,1.5901,-1.0904;2.1733,1.0186,1.1909;.7357,-1.9401,-.8349;-.1037,-2.0769,1.417;-3.4129,-1.3766,-1.0534;.6485,-2.6207,.3801;3.6735,.6389,-1.1273;3.1829,.0584,1.1765;-5.0372,-.9936,.3449;3.9137,-.1255,.0095;-1.1289,3.1717,-.9685;-.1439,1.9699,-1.7819;-3.1505,1.8817,-1.2896;-2.1584,.6829,-2.1495;.4091,2.9778,1.0662;1.0685,3.7071,-.3835;.1701,-.2108,-1.9556;-1.3213,-.4412,2.0726;2.4569,2.1801,-1.979;1.5876,1.1515,2.0935;1.324,-2.3501,-1.648;-.1806,-2.5951,2.3663;-2.7026,-1.8488,-1.7118;1.1671,-3.5632,.5157;4.2622,.491,-2.0243;3.3859,-.5423,2.0541;-5.8808,-1.1767,.9899;-4.6232,-2.9575,-.3896; 0.4574225 0.1471654 0.1283263 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. 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= 1.31D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 9.98D-07 NBFU= 640 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 -6.61062464e+00 -2.78173405e+00 -3.02472724e+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 -0.001281143 -0.009748273 -0.011458231 0.003034201 -0.009376748 0.006334722 -0.009088785 0.010664698 0.012285974 0.004705965 0.003050316 -0.011597542 -0.004855207 0.004235661 0.000735918 -0.002960282 0.001407937 0.000554634 0.002763773 -0.001310128 0.005402293 0.005120314 -0.003313887 0.006536874 0.000209452 -0.000865001 -0.000668880 -0.003175515 -0.000023171 0.003449470 -0.001525917 0.000282472 0.001986141 0.001042646 -0.001211623 -0.000005031 0.003079587 -0.001925371 0.002974421 -0.003382447 0.004009868 -0.000670750 0.002582925 -0.001545061 0.003428782 -0.003122072 0.003560660 -0.000156774 0.002609084 -0.003683437 -0.000822539 -0.002231636 0.002400865 -0.003381513 0.007956028 -0.012529131 -0.005186157 0.000538641 -0.002099704 -0.004330678 0.002684100 -0.004129995 0.001391627 -0.003269355 0.001792839 -0.003156779 -0.001495254 0.014460522 -0.006228385 0.000844046 0.005721687 0.005757373 -0.000103396 0.000732822 0.000741283 0.000538599 -0.000652852 -0.000482022 -0.000416213 0.000975816 0.000128007 -0.000178828 -0.000327905 -0.001145731 -0.000183403 0.000960884 -0.000616327 0.000042836 -0.000977884 0.001020563 -0.000421749 -0.000100134 0.000182336 -0.000234945 0.000319581 0.001087352 0.000588641 0.000113420 0.000930421 0.000078109 0.000827349 -0.000016480 0.000534157 -0.001261683 -0.000175674 -0.000844739 0.000554138 -0.001046136 -0.000867686 0.000277063 0.000381308 -0.000085209 -0.000669553 -0.001247448 0.000285653 -0.000964597 -0.000562287 -0.000184890 -0.000435992 -0.000994596 -0.000070869 0.000312620 -0.000092203 0.000740783 0.000490912 -0.001267337 0.014460522 0.003862325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1414.22732643294 -1414.22733721508 -0.000010782132 -1414.22733725847 -0.000000043393 -1414.22733733615 -0.000000077683 -1414.22733734607 -0.000000009914 -1414.22733734828 -0.000000002216 -1414.22733734814 0.000000000142 -1414.22733734834 -0.000000000204 -1414.22733734827 0.000000000070 -1414.22733735 9 1.408856041676e+03 -7.611247059632e+03 2.625938545605e+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) PT142927.200S 2024-10-28T23:01:09.000 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 0.218802 0.169035 -0.079588 -0.125715 -0.288337 1.368664 -0.058060 -0.677808 1.517356 -1.052433 1.194628 -0.486668 -0.398258 -0.743249 -0.896924 -0.329564 -0.466881 -0.598365 -0.133619 -0.273152 -0.795210 -0.762452 0.094682 1.023617 0.195047 0.183524 0.248082 0.244538 0.182946 0.187370 0.151419 0.170753 0.152420 0.155448 0.159283 0.160836 0.253897 0.163670 0.173064 0.168062 0.218579 0.410563 1.00000 -101.56087 -14.46997 -14.44362 -14.40314 -14.33695 -10.32172 -10.29734 -10.26357 -10.26289 -10.24259 -10.23628 -10.21137 -10.20129 -10.19319 -10.19264 -10.19180 -10.19123 -10.19035 -10.19008 -10.18940 -10.18857 -10.18607 -10.18534 -10.18520 -9.47551 -7.23988 -7.23047 -7.23014 -1.16332 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0.68159 0.69000 0.69339 0.69525 0.69904 0.70607 0.70856 0.71070 0.71866 0.72242 0.72685 0.73022 0.73267 0.73497 0.74832 0.75059 0.75425 0.75735 0.76321 0.76604 0.77139 0.78215 0.78640 0.78805 0.79209 0.79557 0.80316 0.80905 0.81528 0.82244 0.83038 0.83649 0.84286 0.84754 0.85167 0.85576 0.85875 0.86237 0.86671 0.87292 0.87847 0.88061 0.88957 0.89521 0.89656 0.90614 0.91233 0.92325 0.93202 0.93944 0.94411 0.94960 0.95541 0.95697 0.96476 0.96851 0.97298 0.98269 0.98623 0.98763 0.99844 1.00507 1.01453 1.02445 1.03006 1.03766 1.04494 1.04710 1.06101 1.06414 1.07850 1.08829 1.09550 1.10121 1.10719 1.10846 1.11664 1.13357 1.14336 1.14909 1.16607 1.17304 1.17938 1.18306 1.19271 1.20264 1.20995 1.22640 1.24261 1.24467 1.26325 1.26566 1.27979 1.28774 1.30008 1.31433 1.32219 1.34265 1.35752 1.38100 1.38228 1.39896 1.42865 1.44821 1.45295 1.48272 1.49551 1.50676 1.51664 1.52171 1.52386 1.52907 1.53520 1.54297 1.55523 1.55610 1.56525 1.57096 1.57952 1.58440 1.59112 1.59963 1.61035 1.61651 1.62353 1.62905 1.63336 1.63612 1.64584 1.65646 1.66126 1.66815 1.66988 1.67377 1.68474 1.68792 1.69174 1.70308 1.70712 1.71414 1.72644 1.72814 1.74090 1.74327 1.75464 1.76337 1.76775 1.77004 1.77380 1.78415 1.79541 1.80190 1.80618 1.81042 1.81401 1.82685 1.84139 1.85216 1.85771 1.87848 1.89430 1.90350 1.90883 1.91814 1.92359 1.93622 1.94238 1.94926 1.95283 1.95960 1.96468 1.96895 1.98273 1.99115 1.99266 2.00159 2.00876 2.01912 2.03582 2.04324 2.04792 2.07095 2.07834 2.08182 2.08837 2.09167 2.09770 2.12380 2.13171 2.14795 2.17270 2.17883 2.18603 2.20146 2.20863 2.21748 2.23192 2.23929 2.25313 2.26956 2.27993 2.28084 2.29722 2.30261 2.32726 2.33606 2.35387 2.36232 2.37167 2.39754 2.39806 2.41165 2.41857 2.42900 2.44359 2.44908 2.45890 2.46751 2.47212 2.48163 2.50377 2.51661 2.52073 2.54461 2.55044 2.55777 2.56971 2.58460 2.60604 2.61459 2.62424 2.63253 2.64868 2.66074 2.66278 2.66946 2.68607 2.69809 2.71797 2.73590 2.74538 2.75025 2.75586 2.76300 2.76860 2.77280 2.77696 2.77918 2.78356 2.79109 2.79906 2.81353 2.81863 2.82280 2.83515 2.85005 2.86027 2.86944 2.87226 2.87461 2.88253 2.88703 2.89167 2.90073 2.90731 2.92016 2.92883 2.93429 2.94524 2.95020 2.95856 2.96054 2.97414 2.97746 2.99168 2.99791 3.00571 3.02046 3.04348 3.07011 3.07852 3.09238 3.10334 3.12194 3.15509 3.16273 3.17306 3.18096 3.19647 3.21391 3.25321 3.27063 3.28420 3.37014 3.37844 3.40829 3.42151 3.44206 3.45630 3.48461 3.51916 3.52623 3.54063 3.55275 3.57867 3.60889 3.64924 3.64951 3.68717 3.69178 3.74680 3.78663 3.81264 3.81904 3.82761 3.83907 3.85284 3.89220 3.95725 3.99265 4.00280 4.02382 4.03472 4.04171 4.05321 4.10777 4.14529 4.15214 4.16145 4.16895 4.19159 4.24677 4.35198 4.38674 4.53179 4.67293 4.73795 4.83551 4.84355 4.87750 4.99230 5.43378 9.78690 23.59426 23.65593 23.78451 23.83820 23.88101 23.89417 23.90064 23.93492 23.95320 23.97234 23.98042 23.99805 24.06564 24.07660 24.09188 24.09797 24.17500 24.18866 24.37480 25.90812 26.16495 26.69303 35.44221 35.49257 35.61232 35.89589 215.78188 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 0.217130 0.165703 -0.085683 -0.148284 -0.282593 1.336402 -0.056424 -0.689250 1.587617 -1.081649 1.171865 -0.528516 -0.378817 -0.755521 -0.993148 -0.232172 -0.484896 -0.617880 -0.072180 -0.253243 -0.805410 -0.712119 0.089352 1.017705 0.194165 0.179013 0.247491 0.239483 0.183131 0.189402 0.153298 0.173924 0.156172 0.154867 0.160196 0.162814 0.254288 0.164883 0.175733 0.170562 0.222378 0.410210 1.00000 -6.65225216e+00 -2.85373474e+00 -3.10175035e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.9083 -7.2535 -7.8839 20.0165 -92.7152 -121.4854 -134.5551 41.5569 14.0514 -11.4966 23.5367 -5.2334 -18.3032 41.5569 14.0514 -11.4966 -448.0497 -69.7956 -39.5920 -76.7542 -178.4160 -48.2341 4.6119 -30.5453 -38.6252 12.3710 -6548.2621 -2075.9592 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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) 0 1-A -1414.2273373 6.184E-9 9.973E-5 4.72662,1.0266811,-5.7533012,28.2954539,-4.2096641,-23.3121073 C01 [X(C19H18Cl1N4)] 6.4078955 4.4996119 -0.8423085 0.000017772 0.000153513 0.000125213 -0.000257100 0.000296741 0.000234665 -0.000077665 -0.000162789 0.000235441 0.000040644 -0.000007511 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-0.000016426 0.000080039 -0.000016932 0.000017477 0.000004174 0.000006020 -0.000018445 0.000009022 -0.000014887 -0.000004807 -0.000002478 0.000008327 -0.000010104 0.000010890 -0.000006976 0.000036426 0.000000810 -0.000019061 0.000006271 0.000015257 -0.000011484 -0.000014069 -0.000014436 0.000024641 -0.000036128 -0.000007067 -0.000009423 0.000013908 -0.000019632 0.000002457 0.000005621 0.000010027 0.000025878 0.000010594 -0.000014085 319.6830999999998 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Gaussian 16 GINC-HAMILTON10 APULGAR Optimization fenbuconazole CONF16 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:-1.6752,-4.7255,-1.858;2.1672,2.7568,.6514;1.7692,4.0628,.7314;2.882,3.6898,-1.1226;-1.4509,3.046,1.693;.3562,1.1692,1.3935;.1012,.1332,2.5382;1.7666,1.7863,1.6687;.3244,.5769,-.0245;-1.2743,-.5641,2.5379;-1.44,-1.6254,1.4739;-.6527,2.2292,1.54;1.0828,-.565,-.3075;-.4029,1.1743,-1.0556;-.7411,-2.8338,1.5694;-2.2465,-1.4118,.3541;1.082,-1.1165,-1.5847;-.3982,.6257,-2.3386;2.8326,2.5259,-.469;.3378,-.5248,-2.6061;-.813,-3.7931,.5629;-2.3315,-2.3557,-.6674;2.2205,4.6124,-.361;-1.602,-3.5323,-.5525;.219,.6683,3.4843;.8964,-.6144,2.4984;1.7924,2.2958,2.6304;2.5047,.9864,1.6616;-2.0698,.1809,2.4514;-1.3892,-1.0258,3.5231;1.6622,-1.046,.4707;-.9948,2.0619,-.8657;-.1163,-3.0264,2.4357;-2.7987,-.4837,.259;1.6541,-2.0167,-1.7788;-.9806,1.0963,-3.1228;3.2449,1.5824,-.7867;.3298,-.9616,-3.5983;-.2615,-4.7219,.6418;-2.9443,-2.1705,-1.5405;2.1025,5.6475,-.6368;3.3379,3.851,-2.0161; Optimization fenbuconazole CONF16 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 1.7702 1.3676 1.4619 1.3234 1.3036 1.3358 1.3671 1.016 1.1523 1.5648 1.5639 1.5371 1.4707 1.5421 1.0934 1.0921 1.0886 1.0884 1.3998 1.3961 1.5119 1.0933 1.0941 1.3992 1.3965 1.3911 1.0829 1.3954 1.0836 1.3923 1.0854 1.3934 1.0842 1.3954 1.0841 1.3917 1.0843 1.0775 1.0842 1.3909 1.083 1.3891 1.0827 1.0776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 120.8947 111.2519 127.6683 104.6473 107.3145 125.8166 126.8663 106.2299 114.6047 107.0151 109.4504 108.4652 110.8188 116.3964 106.9442 107.9353 108.5097 109.8761 106.7398 112.7431 107.3063 107.3066 111.1929 108.6915 109.4936 119.3205 121.8211 118.8165 114.532 109.9339 106.5218 110.0514 109.0209 106.4079 120.2328 121.351 118.3737 120.5787 120.4568 118.9504 120.6037 120.3733 119.0135 121.3301 119.6842 118.9786 121.298 119.6994 118.9814 120.2783 119.5528 120.1647 120.2329 119.5036 120.2602 106.3088 126.4976 127.1927 119.4668 120.1966 120.3359 118.6721 120.7924 120.5343 118.7557 120.6521 120.5874 110.4748 125.5617 123.9625 119.2411 119.2208 121.538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 -1 -2 181.1989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.306 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 -175.9221 -0.5019 84.6465 -38.1182 -155.7111 -89.959 147.2764 29.6834 0.5367 -179.1505 175.5709 -4.1162 0.2653 -179.3825 -0.3534 179.3309 179.0869 -1.2288 0.0488 179.7033 -179.384 0.2705 176.6636 55.2163 -59.3086 -62.3558 176.1969 61.672 60.9384 -60.5089 -175.0338 178.394 -61.0426 59.5553 54.1527 174.7161 -64.6859 -66.8652 53.6982 174.2961 -50.1609 132.2215 69.0303 -108.5873 -171.3895 10.9929 74.574 -49.9272 -164.8246 -164.8106 70.6882 -44.2091 -48.4505 -172.9517 72.1509 -179.4713 1.9084 -1.7818 179.5979 179.056 -2.0794 1.4268 -179.7086 70.3657 -107.2262 -165.1953 17.2127 -48.8429 133.5652 -176.0433 2.9824 1.6195 -179.3548 175.852 -2.459 -1.7834 179.9056 0.9131 -178.3425 179.5539 0.2983 -0.2015 179.1414 -179.0814 0.2616 -0.1475 179.4574 -179.1799 0.425 0.4708 -178.7411 178.7937 -0.4182 0.3372 -179.362 179.5882 -0.111 -0.691 179.0077 179.971 -0.3303 178.6173 -1.2304 -0.9887 179.1636 -178.775 1.0728 0.4374 -179.7148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00341 0.00563 0.00780 0.00834 0.00905 0.01071 0.01414 0.01595 0.01705 0.01720 0.01732 0.01747 0.01767 0.01833 0.02075 0.02212 0.02228 0.02315 0.02496 0.02554 0.02576 0.02610 0.02736 0.02827 0.02870 0.02883 0.02944 0.03800 0.04113 0.04248 0.04611 0.04811 0.05253 0.05497 0.06120 0.06164 0.06837 0.07340 0.07651 0.08126 0.08370 0.08589 0.08701 0.10233 0.10871 0.10922 0.11209 0.11366 0.11516 0.11664 0.11769 0.11808 0.12155 0.12323 0.12530 0.13046 0.13095 0.13935 0.15066 0.17576 0.18121 0.18451 0.18794 0.19206 0.19222 0.19370 0.20022 0.20454 0.21202 0.22442 0.23217 0.23316 0.24766 0.25112 0.25824 0.26695 0.26938 0.28290 0.29013 0.29234 0.30579 0.32239 0.32895 0.32974 0.33365 0.33733 0.34005 0.34020 0.34797 0.35197 0.35339 0.35600 0.35666 0.35690 0.35820 0.35969 0.36171 0.36232 0.36715 0.36868 0.37807 0.37931 0.41288 0.41546 0.41899 0.43085 0.43482 0.45201 0.46240 0.46351 0.46434 0.46579 0.47181 0.50425 0.50590 0.51603 0.55796 0.62803 1.25106 Angle between quadratic step and forces= 62.95 degrees. 1 2 3 0.00315571 0.00000358 0.00000000 0.00000171 0.00000007 0.00000007 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 3.34514 2.58446 2.76265 2.50086 2.46338 2.52423 2.58335 1.91992 2.17752 2.95697 2.95535 2.90469 2.77914 2.91421 2.06618 2.06384 2.05723 2.05682 2.64517 2.63816 2.85711 2.06603 2.06755 2.64417 2.63898 2.62885 2.04638 2.63691 2.04766 2.63099 2.05106 2.63315 2.04878 2.63692 2.04874 2.62986 2.04898 2.03619 2.04885 2.62836 2.04665 2.62507 2.04598 2.03643 2.11001 1.94171 2.22823 1.82644 1.87299 2.19591 2.21423 1.85406 2.00023 1.86777 1.91027 1.89308 1.93415 2.03150 1.86653 1.88383 1.89385 1.91770 1.86296 1.96774 1.87285 1.87285 1.94068 1.89703 1.91102 2.08254 2.12618 2.07374 1.99896 1.91871 1.85916 1.92076 1.90277 1.85717 2.09846 2.11797 2.06601 2.10450 2.10237 2.07608 2.10493 2.10091 2.07718 2.11761 2.08888 2.07657 2.11705 2.08915 2.07662 2.09925 2.08659 2.09727 2.09846 2.08573 2.09894 1.85544 2.20780 2.21993 2.08509 2.09783 2.10026 2.07122 2.10823 2.10372 2.07268 2.10578 2.10465 1.92815 2.19147 2.16355 2.08115 2.08079 2.12124 3.16252 3.11203 -3.07042 -0.00876 1.47736 -0.66529 -2.71767 -1.57008 2.57046 0.51807 0.00937 -3.12677 3.06429 -0.07184 0.00463 -3.13082 -0.00617 3.12991 3.12566 -0.02145 0.00085 3.13641 -3.13084 0.00472 3.08336 0.96371 -1.03513 -1.08831 3.07522 1.07638 1.06358 -1.05608 -3.05492 3.11356 -1.06539 1.03944 0.94514 3.04937 -1.12898 -1.16702 0.93721 3.04204 -0.87547 2.30770 1.20481 -1.89521 -2.99131 0.19186 1.30156 -0.87139 -2.87673 -2.87649 1.23374 -0.77160 -0.84562 -3.01858 1.25927 -3.13237 0.03331 -0.03110 3.13458 3.12512 -0.03629 0.02490 -3.13651 1.22811 -1.87145 -2.88320 0.30042 -0.85247 2.33115 -3.07253 0.05205 0.02827 -3.13033 3.06920 -0.04292 -0.03113 3.13994 0.01594 -3.11266 3.13381 0.00521 -0.00352 3.12661 -3.12556 0.00456 -0.00257 3.13212 -3.12728 0.00742 0.00822 -3.11962 3.12054 -0.00730 0.00588 -3.13046 3.13440 -0.00194 -0.01206 3.12427 3.14109 -0.00576 3.11746 -0.02148 -0.01726 3.12700 -3.12021 0.01872 0.00763 -3.13662 -0.00020 -0.00006 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-0.84650 -3.02009 1.25817 -3.13312 0.03265 -0.03045 3.13532 3.12593 -0.03537 0.02429 -3.13700 1.22753 -1.87249 -2.88346 0.29970 -0.85244 2.33073 -3.07315 0.05193 0.02810 -3.13001 3.06992 -0.04276 -0.03085 3.13966 0.01563 -3.11265 3.13340 0.00513 -0.00329 3.12698 -3.12545 0.00482 -0.00248 3.13225 -3.12767 0.00706 0.00792 -3.11972 3.12080 -0.00684 0.00579 -3.13003 3.13398 -0.00183 -0.01192 3.12388 3.14108 -0.00630 3.11710 -0.02158 -0.01765 3.12685 -3.11975 0.01893 0.00789 -3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000073 0.015556 0.003157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.369529e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 668 A 644 A 644 1025 668 88 88 2162.2838132469 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 -0.0552720388 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.777496 0.000000 9.787855 1.367635 0.000000 9.598208 2.128016 2.194267 0.000000 8.547316 3.776094 3.511020 5.207300 0.000000 7.031790 2.520085 3.287516 4.366242 2.622533 0.000000 6.788823 3.835523 4.635524 5.812333 3.407056 1.564760 0.000000 8.166174 1.461932 2.461888 3.557910 3.455394 1.563905 2.502435 0.000000 5.956137 2.933290 3.848364 4.175757 3.492582 1.537095 2.610355 2.531677 0.000000 6.066491 5.141066 5.825273 6.983513 3.711854 2.640502 1.542133 3.940392 3.228601 0.000000 4.557174 5.735059 6.573033 7.326127 4.676545 3.322967 2.569089 4.686068 3.195065 1.511918 0.000000 7.807662 3.003206 3.143405 4.660076 1.152292 1.470659 2.440922 2.462837 2.476359 3.030638 3.934714 0.000000 5.226840 3.623476 4.792392 4.690926 4.843731 2.535593 3.090144 3.146701 1.399766 3.694966 3.265339 3.772667 0.000000 6.088495 3.467441 4.031720 4.137975 3.486651 2.564082 3.775327 3.535968 1.396052 4.085916 3.913067 2.812881 2.406684 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0.4574225 0.1471654 0.1283263 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= 1.31D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 9.98D-07 NBFU= 640 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= 660 660 660 660 660 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.22733734834 -1414.22733735 1 1.408856040213e+03 -7.611247052971e+03 2.625938540408e+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. 12972 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= 4.86D-14 1.00D-09 XBig12= 2.43D+02 5.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.86D-14 1.00D-09 XBig12= 4.76D+01 8.59D-01. 126 vectors produced by pass 2 Test12= 4.86D-14 1.00D-09 XBig12= 6.14D-01 4.81D-02. 126 vectors produced by pass 3 Test12= 4.86D-14 1.00D-09 XBig12= 2.19D-03 3.17D-03. 126 vectors produced by pass 4 Test12= 4.86D-14 1.00D-09 XBig12= 6.16D-06 2.06D-04. 119 vectors produced by pass 5 Test12= 4.86D-14 1.00D-09 XBig12= 1.21D-08 8.52D-06. 40 vectors produced by pass 6 Test12= 4.86D-14 1.00D-09 XBig12= 1.80D-11 3.01D-07. 4 vectors produced by pass 7 Test12= 4.86D-14 1.00D-09 XBig12= 2.37D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 793 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.661 -54.923 336.769 -39.295 -11.924 313.455 352.261 -69.512 391.089 -55.077 -13.275 392.100 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102930S Fri Nov 1 09:58:18 2024 -101.56087 -14.46997 -14.44362 -14.40314 -14.33695 -10.32172 -10.29734 -10.26357 -10.26289 -10.24259 -10.23628 -10.21137 -10.20129 -10.19319 -10.19264 -10.19180 -10.19123 -10.19035 -10.19008 -10.18940 -10.18857 -10.18607 -10.18534 -10.18520 -9.47551 -7.23988 -7.23047 -7.23014 -1.16332 -1.00761 -0.94362 -0.92469 -0.89996 -0.88810 -0.85698 -0.84745 -0.79452 -0.77679 -0.76670 -0.76478 -0.74951 -0.71544 -0.70923 -0.67655 -0.65186 -0.63641 -0.62866 -0.62826 -0.61053 -0.59085 -0.56118 -0.55499 -0.54599 -0.52820 -0.51768 -0.50893 -0.50503 -0.49571 -0.47859 -0.47194 -0.46931 -0.46365 -0.44921 -0.44442 -0.43952 -0.43581 -0.42901 -0.41887 -0.40280 -0.39917 -0.39804 -0.38783 -0.38293 -0.38074 -0.37445 -0.37187 -0.36421 -0.35989 -0.35723 -0.35280 -0.34416 -0.33829 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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 0.217130 0.165703 -0.085682 -0.148284 -0.282593 1.336402 -0.056424 -0.689250 1.587617 -1.081649 1.171865 -0.528516 -0.378817 -0.755521 -0.993148 -0.232171 -0.484895 -0.617880 -0.072180 -0.253243 -0.805410 -0.712119 0.089353 1.017705 0.194165 0.179013 0.247491 0.239483 0.183131 0.189402 0.153298 0.173924 0.156172 0.154867 0.160196 0.162814 0.254288 0.164883 0.175733 0.170562 0.222378 0.410209 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 0.217130 0.165703 -0.085682 0.261926 -0.282593 1.336402 0.316754 -0.202276 1.587617 -0.709116 1.171865 -0.528516 -0.225519 -0.581597 -0.836976 -0.077304 -0.324700 -0.455066 0.182108 -0.088360 -0.629677 -0.541557 0.311731 1.017705 1.00000 -6.65225224e+00 -2.85373538e+00 -3.10175107e+00 3.28660795e+02 -5.49229351e+01 3.36769053e+02 -3.92953412e+01 -1.19243194e+01 3.13455499e+02 -15.9247 -8.1270 -0.0017 -0.0012 -0.0008 8.5927 23.4787 34.6005 36.9294 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 -7.1741 32.5118 35.9370 46.2512 68.5680 76.2802 84.0400 88.0412 128.3548 128.7817 144.8967 184.3095 207.2222 261.3204 263.0760 283.2368 298.9121 367.7554 373.6459 383.7592 401.9187 411.6148 420.1533 429.4283 440.3593 456.1727 530.8864 546.4484 605.5922 619.2305 629.6864 636.6001 641.7433 646.2303 679.9003 707.0444 707.5747 710.7756 729.9066 746.5024 780.6116 791.9907 824.6494 833.6356 855.9468 858.2523 872.5811 897.2602 922.7441 936.3971 954.2132 966.2594 975.1430 983.7804 991.9913 995.5988 1015.7130 1017.9580 1019.3991 1027.1359 1039.6667 1054.3868 1070.8322 1091.7904 1093.5943 1117.2102 1126.3016 1141.7286 1145.6273 1185.4190 1188.5002 1202.9707 1205.5151 1223.6653 1224.7020 1245.8603 1251.9784 1300.7871 1319.4335 1325.0742 1336.5398 1346.0012 1368.5322 1375.4845 1386.4662 1402.3911 1417.9386 1435.6332 1450.2362 1476.5756 1480.8678 1485.2749 1492.4040 1517.9130 1530.2569 1578.4045 1590.0709 1614.2358 1623.4411 1630.0566 1640.6892 2346.0572 3037.7116 3049.3864 3078.3586 3095.6687 3108.8423 3163.7656 3168.6853 3171.8555 3175.9958 3176.3057 3184.5957 3190.4248 3196.3534 3196.5285 3202.7226 3288.4913 3296.4742 3569.6021 5.8922 7.7081 8.1950 4.3807 4.0062 5.7677 4.2067 5.1206 8.2274 8.7634 6.6783 5.8037 5.2153 4.2787 4.6070 6.1137 3.1751 5.2307 4.5985 3.4595 3.3312 2.8461 2.8820 2.6886 6.1583 3.3969 3.3351 2.7791 4.7323 2.9859 4.9014 5.8281 4.7177 5.1962 5.1619 1.2061 3.2115 1.8930 3.4743 4.4220 2.1672 4.2366 1.6288 1.2571 1.2743 2.3827 1.3909 1.4587 1.8181 1.5575 2.1484 1.4611 4.1146 1.3699 4.2585 1.4006 1.8300 5.1656 2.0605 4.2537 3.2447 3.0371 2.6893 2.2277 2.8041 1.9185 1.6206 1.4945 1.3491 1.2181 2.0689 1.5545 1.1218 1.5834 1.6177 1.8198 1.6060 1.6713 2.6607 4.3840 1.6496 1.9872 1.3630 1.3036 1.4562 1.4697 1.6019 2.4407 3.8428 2.0822 1.1415 1.0957 1.1176 2.3046 1.9930 3.8582 4.4803 6.5888 5.3788 5.8054 5.3269 12.6877 1.0624 1.0609 1.1028 1.1034 1.0589 1.0898 1.0867 1.1092 1.0893 1.0897 1.0917 1.0943 1.0944 1.0982 1.0945 1.1037 1.1081 1.0862 0.0002 0.0048 0.0062 0.0055 0.0111 0.0198 0.0175 0.0234 0.0799 0.0856 0.0826 0.1162 0.1319 0.1721 0.1879 0.2890 0.1671 0.4168 0.3783 0.3002 0.3170 0.2841 0.2997 0.2921 0.7036 0.4165 0.5538 0.4889 1.0226 0.6746 1.1450 1.3916 1.1447 1.2785 1.4059 0.3553 0.9473 0.5635 1.0906 1.4519 0.7781 1.5657 0.6526 0.5147 0.5501 1.0341 0.6240 0.6919 0.9121 0.8047 1.1525 0.8037 2.3052 0.7811 2.4690 0.8180 1.1124 3.1538 1.2616 2.6441 2.0664 1.9893 1.8169 1.5646 1.9758 1.4109 1.2112 1.1479 1.0432 1.0085 1.7218 1.3254 0.9605 1.3969 1.4296 1.6642 1.4832 1.6661 2.7291 4.5352 1.7362 2.1212 1.5040 1.4531 1.6493 1.7030 1.8976 2.9639 4.7618 2.6748 1.4749 1.4241 1.4665 3.1285 2.7497 5.6634 6.6741 10.1156 8.3523 9.0884 8.4485 41.1442 5.7758 5.8124 6.1572 6.2298 6.0297 6.4270 6.4288 6.5750 6.4738 6.4775 6.5232 6.5625 6.5878 6.6114 6.6148 7.0325 7.0943 8.1544 3.8951 3.9790 3.8724 8.5573 1.5508 22.0332 1.8727 0.3881 0.3766 11.6245 1.2342 13.7933 4.5643 0.0650 0.4396 0.8356 0.8184 8.0291 6.3553 3.2269 4.6706 0.1191 0.2306 3.5544 1.7948 7.6791 42.2339 23.4469 14.2123 55.1348 43.4887 7.1819 29.2986 19.2079 3.0809 105.1625 15.8311 77.9892 1.9387 8.5961 25.8923 9.3283 63.5028 1.9009 2.8160 30.7911 2.9689 12.2392 4.5565 1.7437 10.7901 0.5839 14.5021 0.3303 10.3743 0.9631 2.8312 0.9041 1.8485 51.0535 12.8144 3.9999 2.2486 7.7817 66.4354 18.1628 1.0477 20.0070 53.1325 0.1289 0.7920 7.4740 0.2760 2.0221 0.1531 15.2019 2.9915 5.3335 0.3974 3.0473 5.0206 19.6921 2.2375 2.0612 1.1665 10.3618 15.3339 7.2824 59.0296 18.6159 4.8238 15.4958 31.4419 103.7063 16.6159 30.6455 80.1766 2.6461 1.4159 5.2183 4.1956 34.9825 21.9087 34.7721 19.8169 26.6692 1.9985 11.7425 0.7910 0.2608 8.0535 3.8316 11.2355 16.2666 2.0339 7.0406 1.4693 46.4643 36.8031 366.6876 -0.08 -0.05 0.09 0.03 -0.00 0.01 0.18 -0.13 0.23 0.12 -0.06 -0.06 0.10 0.08 0.01 -0.00 0.05 -0.02 -0.01 0.03 -0.05 -0.04 0.05 0.02 -0.02 0.03 -0.04 0.00 0.05 -0.07 -0.02 0.03 -0.03 0.05 0.06 -0.00 -0.03 0.04 -0.05 -0.03 0.02 -0.05 0.00 -0.01 -0.01 -0.06 0.04 -0.01 -0.05 0.02 -0.07 -0.05 0.00 -0.07 -0.01 0.04 -0.16 -0.06 0.01 -0.08 -0.02 -0.03 0.03 -0.08 0.02 0.03 0.23 -0.16 0.18 -0.06 -0.02 0.05 -0.01 0.03 -0.06 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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) 0 1-A -1414.2273373 5.094E-9 9.973E-5 0.3374153 0.357025 -1413.8703123 -1413.8693681 -1413.9391427 4.7266137,1.0266889,-5.7533026,28.2954567,-4.2096683,-23.3121113 C01 [X(C19H18Cl1N4)] 6.4078964 4.4996117 -0.8423089 -0.1300962 -0.0120453 -0.0475943 -0.0303732 -0.6115526 -0.4767268 -0.0660613 -0.5204059 -0.6500049 -0.2258273 -0.1458371 -0.0106404 -0.195681 -0.1942235 0.2856826 0.0738811 0.0852613 -0.3733782 -0.3209684 -0.1331762 0.1291407 0.0902714 -0.1708838 -0.1543348 0.0765996 0.1488785 -0.4041047 -0.338107 -0.070776 0.2008498 -0.188913 -0.5109284 0.1938015 0.2936174 0.2423475 -0.662109 -0.4720362 0.0962459 0.0723299 0.0670132 -0.5016546 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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:-1.6752,-4.7255,-1.858;2.1672,2.7568,.6514;1.7692,4.0628,.7314;2.882,3.6898,-1.1226;-1.4509,3.046,1.693;.3562,1.1692,1.3935;.1012,.1332,2.5382;1.7666,1.7863,1.6687;.3244,.5769,-.0245;-1.2743,-.5641,2.5379;-1.44,-1.6254,1.4739;-.6527,2.2292,1.54;1.0828,-.565,-.3075;-.4029,1.1743,-1.0556;-.7411,-2.8338,1.5694;-2.2465,-1.4118,.3541;1.082,-1.1165,-1.5847;-.3982,.6257,-2.3386;2.8326,2.5259,-.469;.3378,-.5248,-2.6061;-.813,-3.7931,.5629;-2.3315,-2.3557,-.6674;2.2205,4.6124,-.361;-1.602,-3.5323,-.5525;.219,.6683,3.4843;.8964,-.6144,2.4984;1.7924,2.2958,2.6304;2.5047,.9864,1.6616;-2.0698,.1809,2.4514;-1.3892,-1.0258,3.5231;1.6622,-1.046,.4707;-.9948,2.0619,-.8657;-.1163,-3.0264,2.4357;-2.7987,-.4837,.259;1.6541,-2.0167,-1.7788;-.9806,1.0963,-3.1228;3.2449,1.5824,-.7867;.3298,-.9616,-3.5983;-.2615,-4.7219,.6418;-2.9443,-2.1705,-1.5405;2.1025,5.6475,-.6368;3.3379,3.851,-2.0161; 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 CONF16 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 2162.2838132469 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 -0.0552720388 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.777496 0.000000 9.787855 1.367635 0.000000 9.598208 2.128016 2.194267 0.000000 8.547316 3.776094 3.511020 5.207300 0.000000 7.031790 2.520085 3.287516 4.366242 2.622533 0.000000 6.788823 3.835523 4.635524 5.812333 3.407056 1.564760 0.000000 8.166174 1.461932 2.461888 3.557910 3.455394 1.563905 2.502435 0.000000 5.956137 2.933290 3.848364 4.175757 3.492582 1.537095 2.610355 2.531677 0.000000 6.066491 5.141066 5.825273 6.983513 3.711854 2.640502 1.542133 3.940392 3.228601 0.000000 4.557174 5.735059 6.573033 7.326127 4.676545 3.322967 2.569089 4.686068 3.195065 1.511918 0.000000 7.807662 3.003206 3.143405 4.660076 1.152292 1.470659 2.440922 2.462837 2.476359 3.030638 3.934714 0.000000 5.226840 3.623476 4.792392 4.690926 4.843731 2.535593 3.090144 3.146701 1.399766 3.694966 3.265339 3.772667 0.000000 6.088495 3.467441 4.031720 4.137975 3.486651 2.564082 3.775327 3.535968 1.396052 4.085916 3.913067 2.812881 2.406684 0.000000 4.024641 6.368275 7.386895 7.932876 5.923815 4.154377 3.232789 5.257702 3.912641 2.524710 1.399237 5.063874 3.463632 4.803075 0.000000 4.024931 6.078273 6.799914 7.382954 4.722087 3.809963 3.559327 5.297235 3.272280 2.536352 1.396488 4.147726 3.498423 3.474734 2.401088 0.000000 4.549879 4.602149 5.715025 5.153065 5.872449 3.823755 4.418303 4.413547 2.424004 4.780517 3.996799 4.895550 1.391126 2.780740 4.027500 3.863244 0.000000 5.522380 4.479103 5.092755 4.650485 4.818774 3.846221 4.926941 4.700184 2.424780 5.095474 4.548415 4.204711 2.781418 1.395391 5.230471 3.849431 2.407155 0.000000 8.650563 1.323396 2.221235 1.335762 4.826321 3.382678 4.714725 2.500637 3.207370 5.954521 6.266019 4.033761 3.555518 3.555226 6.756676 6.479215 4.192451 4.188597 0.000000 4.717766 4.972539 5.850945 5.141654 5.867913 4.343588 5.191506 5.065192 2.806844 5.390827 4.584535 5.074959 2.416578 2.416487 4.891781 4.028334 1.395398 1.391663 4.483095 0.000000 2.733751 7.196547 8.271106 8.513997 6.961180 5.165416 4.489222 6.245551 4.553696 3.813168 2.433548 6.103185 3.843511 5.240505 1.392261 2.787298 3.920157 5.302522 7.367884 4.695601 0.000000 2.732039 6.936420 7.743949 7.995958 5.960359 4.888325 4.731587 6.277530 4.008397 3.821223 2.431764 5.358393 3.872115 4.041145 2.785844 1.393404 3.745478 3.926732 7.108951 3.772982 2.425984 0.000000 10.228077 2.114552 1.303564 1.367053 4.489054 4.290691 5.741106 3.508990 4.471417 6.885748 7.461632 4.189085 5.301240 4.380103 8.242790 7.533678 5.967759 5.163545 2.177160 5.914033 8.983825 8.328790 0.000000 1.770173 7.430160 8.408182 8.519919 6.952640 5.452060 5.088037 6.675899 4.568928 4.297466 2.787267 6.202757 4.009054 4.882879 2.393972 2.394495 3.755654 4.682728 7.508255 4.126092 1.390866 1.389128 8.999092 0.000000 7.824375 4.022787 4.637267 6.119222 3.413366 2.154338 1.093374 2.634682 3.511618 2.155044 3.471967 2.641382 4.079897 4.610189 4.105279 4.494863 5.442903 5.855719 5.090252 6.207286 5.431728 5.734638 5.860826 6.103776 0.000000 6.518645 4.048561 5.075389 5.964888 4.422344 2.166505 1.092137 2.684906 2.848083 2.171674 2.744162 3.377026 2.812582 4.185524 2.910409 3.887418 4.118054 5.158543 4.734517 5.135737 4.095471 4.844986 6.103200 4.905503 1.753883 0.000000 9.026006 2.066222 2.593929 4.149076 3.458371 2.204971 2.746974 1.088641 3.486851 4.194329 5.211675 2.678018 4.161671 4.434376 5.818740 5.936404 5.469520 5.681451 3.277342 6.123090 6.938180 7.036943 3.807660 7.457828 2.419499 3.047888 0.000000 7.904710 2.066064 3.296994 3.898989 4.459798 2.172895 2.696882 1.088422 2.786439 4.177663 4.734658 3.395345 2.882035 3.984031 5.013746 5.480394 4.121236 4.955626 2.648933 5.019161 5.921007 6.323152 4.161711 6.495001 2.940780 2.418543 1.777810 0.000000 6.542097 5.275103 5.724053 7.043128 3.027717 2.825072 2.173273 4.231746 3.466850 1.093298 2.148182 2.652257 4.255236 4.008018 3.410557 2.639438 5.282693 5.092756 6.169381 5.645533 4.575871 4.028602 6.778966 4.798921 2.557948 3.071354 4.407006 4.711552 0.000000 6.536480 5.933191 6.607797 7.878008 4.464668 3.521318 2.129522 4.615843 4.253364 1.094098 2.135693 3.882114 4.582286 5.174761 2.739705 3.305577 5.674933 6.170068 6.809977 6.387524 4.092996 4.496321 7.739939 4.789356 2.336195 2.538404 4.685448 4.762051 1.751607 0.000000 5.486308 3.840376 5.116514 5.143351 5.284866 2.732079 2.846273 3.076971 2.160716 3.623334 3.311410 4.150749 1.082896 3.394664 3.190455 3.927469 2.136889 3.864159 3.874443 3.390011 3.698916 4.354280 5.746400 4.228839 3.755438 2.210031 3.981072 2.501715 4.399535 4.316086 0.000000 6.893150 3.575214 3.767486 4.212533 2.779195 2.779596 4.062926 3.758238 2.157051 4.307960 4.389510 2.435663 3.395348 1.083576 5.473704 3.888569 3.864161 2.141950 3.875779 3.390460 6.029490 4.619625 4.134949 5.635694 4.726347 4.696411 4.477249 4.448608 3.961918 5.380663 4.301630 0.000000 4.873695 6.468656 7.531036 8.170627 6.261590 4.348871 3.168734 5.224544 4.385343 2.722978 2.154085 5.358346 3.875829 5.469694 1.085376 3.387910 4.609513 6.017617 6.925466 5.646593 2.140249 3.871190 8.463731 3.375251 3.855224 2.616797 5.657552 4.855098 3.755443 2.608642 3.308558 6.128781 0.000000 4.872025 5.942614 6.462162 7.183141 4.041326 3.738024 3.739654 5.289847 3.310494 2.743018 2.150780 3.688709 3.923528 3.196411 3.387344 1.084169 4.342760 3.706874 6.426504 4.248268 3.871393 2.140311 7.179649 3.374096 4.564737 4.322801 5.867557 5.679362 2.404110 3.596601 4.501204 3.316490 4.289435 0.000000 4.292740 5.381001 6.578352 5.873905 6.879387 4.679570 5.066501 5.134270 3.401848 5.414777 4.506281 5.862025 2.144377 3.864804 4.196973 4.486578 1.084145 3.392249 4.872373 2.154725 3.837432 4.151454 6.802687 3.795062 6.080229 4.564558 6.169135 4.645263 6.049065 6.193049 2.450042 4.948219 4.681463 5.131303 0.000000 5.997965 5.187436 5.587120 5.064238 5.216751 4.710553 5.843284 5.566082 3.401767 5.906499 5.361745 4.809592 3.865648 2.147787 6.125302 4.470070 3.393602 1.084273 4.860755 2.152480 6.125277 4.446367 5.498810 5.330706 6.728750 6.168263 6.498232 5.920248 5.752858 6.988457 4.948418 2.454930 6.974313 4.151891 4.294052 0.000000 8.071269 2.146785 3.261057 2.164571 5.508346 3.642695 4.799798 2.873335 3.181433 6.007020 6.111378 4.585086 3.084808 3.680437 6.398654 6.357875 3.549585 4.073818 1.077503 4.025193 6.869171 6.827848 3.226679 7.050366 5.313555 4.597127 3.780891 2.626264 6.379332 6.844940 3.315860 4.267445 6.551645 6.472133 4.058229 4.852696 0.000000 4.606069 5.938185 6.786968 5.854772 6.872478 5.427705 6.237582 6.112029 3.890943 6.354951 5.413039 6.127730 3.399063 3.400661 5.599761 4.739388 2.155115 2.153224 5.312198 1.084206 5.161385 4.197212 6.717469 4.429182 7.268646 6.132879 7.179627 6.015936 6.607786 7.326311 4.282465 4.285221 6.393186 4.989527 2.485489 2.485663 4.782813 0.000000 2.871804 7.863105 9.016739 9.151535 7.928436 5.970872 5.224865 6.893747 5.372565 4.680656 3.416082 7.019783 4.470768 6.137234 2.157597 3.870324 4.445308 6.123524 7.958493 5.340679 1.083042 3.405478 9.710560 2.153629 6.112657 4.653979 7.577704 6.424667 5.530083 4.820223 4.152348 6.987781 2.472632 4.954412 4.104437 6.967079 7.353929 5.698066 0.000000 2.870418 7.430272 8.138308 8.274245 6.316518 5.536717 5.587262 6.938838 4.531107 4.690772 3.412788 5.839392 4.507241 4.228628 3.868514 2.156858 4.162160 3.864998 7.521763 3.823021 3.405806 1.082684 8.606614 2.152324 6.581344 5.786677 7.731810 7.064761 4.714777 5.419328 5.150630 4.708373 4.953845 2.470758 4.607083 4.126940 7.277309 4.051661 4.297566 0.000000 11.106789 3.165414 2.120030 2.162429 4.982211 5.217965 6.670327 4.509673 5.408062 7.750178 8.360548 4.900409 6.304241 5.144127 9.213331 8.350397 6.905901 5.862431 3.210219 6.714862 9.953130 9.149433 1.077630 9.899399 6.732324 7.105994 4.690844 5.212481 7.538472 8.604103 6.798745 4.743659 9.465758 7.900393 7.761785 6.033128 4.225158 7.456073 10.711996 9.349207 0.000000 9.935439 3.111825 3.170894 1.015979 6.110501 5.263900 6.711170 4.506653 4.875184 7.842497 8.062221 5.585751 5.244635 4.699073 8.612825 8.031226 5.472826 4.946242 2.098764 5.338254 9.072754 8.513780 2.137190 9.003209 7.079007 6.803047 5.137767 4.735554 7.916527 8.764278 5.742216 4.826659 8.891009 7.850122 6.109198 5.240499 2.581947 5.891820 9.670306 8.714988 2.579881 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:5.1772,-1.3646,-.0327;-3.4767,-.0882,-.758;-4.4886,.1683,.1256;-4.3962,-1.9675,-.369;-2.3285,2.149,2.059;-1.3761,1.1805,-.1843;-.4813,2.3071,-.7994;-2.5629,.9717,-1.1811;-.655,-.1583,.0406;.7283,2.759,.0437;1.8827,1.7828,.0588;-1.9162,1.7021,1.0802;.0819,-.7242,-1.0062;-.7533,-.8537,1.2472;2.6575,1.5901,-1.0904;2.1733,1.0186,1.1909;.7357,-1.9401,-.8349;-.1037,-2.0769,1.417;-3.4129,-1.3766,-1.0534;.6485,-2.6207,.3801;3.6735,.6389,-1.1273;3.1829,.0584,1.1765;-5.0372,-.9936,.3449;3.9137,-.1255,.0095;-1.1289,3.1717,-.9685;-.1439,1.9699,-1.7819;-3.1505,1.8817,-1.2896;-2.1584,.6829,-2.1495;.4091,2.9778,1.0662;1.0685,3.7071,-.3835;.1701,-.2108,-1.9556;-1.3213,-.4412,2.0726;2.4569,2.1801,-1.979;1.5876,1.1515,2.0935;1.324,-2.3501,-1.648;-.1806,-2.5951,2.3663;-2.7026,-1.8488,-1.7118;1.1671,-3.5632,.5157;4.2622,.491,-2.0243;3.3859,-.5423,2.0541;-5.8808,-1.1767,.9899;-4.6232,-2.9575,-.3896; 0.4574225 0.1471654 0.1283263 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= 1.31D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 9.98D-07 NBFU= 640 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= 660 660 660 660 660 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.22733734845 -1414.22733734837 0.000000000079 -1414.22733735 2 1.408856041135e+03 -7.611247051365e+03 2.625938537879e+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. PT1582.600S Fri Nov 1 10:13:55 2024 -101.56087 -14.46997 -14.44362 -14.40314 -14.33695 -10.32172 -10.29734 -10.26357 -10.26289 -10.24259 -10.23628 -10.21137 -10.20129 -10.19319 -10.19264 -10.19180 -10.19123 -10.19035 -10.19008 -10.18940 -10.18857 -10.18607 -10.18534 -10.18520 -9.47551 -7.23988 -7.23047 -7.23014 -1.16332 -1.00761 -0.94362 -0.92469 -0.89996 -0.88810 -0.85698 -0.84745 -0.79452 -0.77679 -0.76670 -0.76478 -0.74951 -0.71544 -0.70923 -0.67655 -0.65186 -0.63641 -0.62866 -0.62826 -0.61053 -0.59085 -0.56118 -0.55499 -0.54599 -0.52820 -0.51768 -0.50893 -0.50503 -0.49571 -0.47859 -0.47194 -0.46931 -0.46365 -0.44921 -0.44442 -0.43952 -0.43581 -0.42901 -0.41887 -0.40280 -0.39917 -0.39804 -0.38783 -0.38293 -0.38074 -0.37445 -0.37187 -0.36421 -0.35989 -0.35723 -0.35280 -0.34416 -0.33829 -0.33251 -0.32459 -0.27911 -0.27679 -0.26848 -0.24659 -0.06798 -0.04132 -0.04122 -0.03569 -0.02848 -0.02438 -0.01149 -0.00301 0.00043 0.00160 0.00398 0.00711 0.00843 0.01744 0.02195 0.02672 0.02756 0.03051 0.03692 0.04077 0.04374 0.04846 0.05448 0.05688 0.05869 0.06287 0.06855 0.06978 0.07270 0.07765 0.07911 0.08600 0.08860 0.09081 0.09437 0.09625 0.09934 0.10192 0.10792 0.11016 0.11421 0.11457 0.11773 0.11954 0.12439 0.12816 0.13022 0.13299 0.13846 0.14063 0.14188 0.14920 0.15004 0.15255 0.15400 0.15513 0.15896 0.16022 0.16354 0.16715 0.16822 0.17089 0.17183 0.17639 0.17862 0.17984 0.18399 0.18666 0.18732 0.19236 0.19411 0.19608 0.19963 0.20040 0.20095 0.20794 0.20985 0.21098 0.21439 0.21642 0.21875 0.22146 0.22329 0.22489 0.22604 0.23176 0.23264 0.23419 0.23794 0.23984 0.24200 0.24238 0.24809 0.24916 0.25036 0.25580 0.25929 0.26133 0.26349 0.26494 0.26848 0.26902 0.27105 0.27461 0.27652 0.28032 0.28274 0.28808 0.28920 0.29360 0.29498 0.29763 0.30105 0.30515 0.30722 0.30861 0.31045 0.31461 0.32346 0.32366 0.32587 0.32949 0.33281 0.33476 0.33712 0.34546 0.34629 0.35215 0.35588 0.35929 0.36514 0.37088 0.37504 0.38294 0.39348 0.40411 0.41255 0.41799 0.42108 0.42644 0.44480 0.44949 0.45944 0.48559 0.49634 0.49902 0.50473 0.50864 0.51306 0.52361 0.52723 0.52965 0.54101 0.54450 0.55598 0.55933 0.56586 0.57286 0.57734 0.58199 0.59005 0.59253 0.59823 0.60111 0.60666 0.61193 0.61870 0.61992 0.62122 0.62922 0.63318 0.63879 0.64263 0.64663 0.65234 0.65596 0.66242 0.66455 0.67275 0.67616 0.67852 0.67997 0.68159 0.69000 0.69339 0.69525 0.69904 0.70607 0.70856 0.71070 0.71866 0.72242 0.72685 0.73022 0.73267 0.73497 0.74832 0.75059 0.75425 0.75735 0.76321 0.76604 0.77139 0.78215 0.78640 0.78805 0.79209 0.79557 0.80316 0.80905 0.81528 0.82244 0.83038 0.83649 0.84286 0.84754 0.85167 0.85576 0.85875 0.86237 0.86671 0.87292 0.87847 0.88061 0.88957 0.89521 0.89656 0.90614 0.91233 0.92325 0.93202 0.93944 0.94411 0.94960 0.95541 0.95697 0.96476 0.96851 0.97298 0.98269 0.98623 0.98763 0.99844 1.00507 1.01453 1.02445 1.03006 1.03766 1.04494 1.04710 1.06101 1.06414 1.07850 1.08829 1.09550 1.10121 1.10719 1.10846 1.11664 1.13357 1.14336 1.14909 1.16607 1.17304 1.17938 1.18306 1.19271 1.20264 1.20995 1.22640 1.24261 1.24467 1.26325 1.26566 1.27979 1.28774 1.30008 1.31433 1.32219 1.34265 1.35752 1.38100 1.38228 1.39896 1.42865 1.44821 1.45295 1.48272 1.49551 1.50676 1.51664 1.52171 1.52386 1.52907 1.53520 1.54297 1.55523 1.55610 1.56525 1.57096 1.57952 1.58440 1.59112 1.59963 1.61035 1.61651 1.62353 1.62905 1.63336 1.63612 1.64584 1.65646 1.66126 1.66815 1.66988 1.67377 1.68474 1.68792 1.69174 1.70308 1.70712 1.71414 1.72644 1.72814 1.74090 1.74327 1.75464 1.76337 1.76775 1.77004 1.77380 1.78415 1.79541 1.80190 1.80618 1.81042 1.81401 1.82685 1.84139 1.85216 1.85771 1.87848 1.89430 1.90350 1.90883 1.91814 1.92359 1.93622 1.94238 1.94926 1.95283 1.95960 1.96468 1.96895 1.98273 1.99115 1.99266 2.00159 2.00876 2.01912 2.03582 2.04324 2.04792 2.07095 2.07834 2.08182 2.08837 2.09167 2.09770 2.12380 2.13171 2.14795 2.17270 2.17883 2.18603 2.20146 2.20863 2.21748 2.23192 2.23929 2.25313 2.26956 2.27993 2.28084 2.29722 2.30261 2.32726 2.33606 2.35387 2.36232 2.37167 2.39754 2.39806 2.41165 2.41857 2.42900 2.44359 2.44908 2.45890 2.46751 2.47212 2.48163 2.50377 2.51661 2.52073 2.54461 2.55044 2.55777 2.56971 2.58460 2.60604 2.61459 2.62424 2.63253 2.64868 2.66074 2.66278 2.66946 2.68607 2.69809 2.71797 2.73590 2.74538 2.75025 2.75586 2.76300 2.76860 2.77280 2.77696 2.77918 2.78356 2.79109 2.79906 2.81353 2.81863 2.82280 2.83515 2.85005 2.86027 2.86944 2.87226 2.87461 2.88253 2.88703 2.89167 2.90073 2.90731 2.92016 2.92883 2.93429 2.94524 2.95020 2.95856 2.96054 2.97414 2.97746 2.99168 2.99791 3.00571 3.02046 3.04348 3.07011 3.07852 3.09238 3.10334 3.12194 3.15509 3.16273 3.17306 3.18096 3.19647 3.21391 3.25321 3.27063 3.28420 3.37014 3.37844 3.40829 3.42151 3.44206 3.45630 3.48461 3.51916 3.52623 3.54063 3.55275 3.57867 3.60889 3.64924 3.64951 3.68717 3.69178 3.74680 3.78663 3.81264 3.81904 3.82761 3.83907 3.85284 3.89220 3.95725 3.99265 4.00280 4.02382 4.03472 4.04171 4.05321 4.10777 4.14529 4.15214 4.16145 4.16895 4.19159 4.24677 4.35198 4.38674 4.53179 4.67293 4.73795 4.83551 4.84355 4.87750 4.99230 5.43378 9.78690 23.59426 23.65593 23.78451 23.83820 23.88101 23.89417 23.90064 23.93492 23.95320 23.97234 23.98042 23.99805 24.06564 24.07660 24.09188 24.09797 24.17500 24.18866 24.37480 25.90812 26.16495 26.69303 35.44221 35.49257 35.61232 35.89589 215.78188 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 0.217130 0.165703 -0.085683 -0.148284 -0.282593 1.336402 -0.056424 -0.689250 1.587617 -1.081649 1.171865 -0.528516 -0.378817 -0.755521 -0.993148 -0.232171 -0.484896 -0.617880 -0.072180 -0.253243 -0.805410 -0.712119 0.089352 1.017705 0.194165 0.179013 0.247491 0.239483 0.183131 0.189402 0.153298 0.173924 0.156172 0.154867 0.160196 0.162814 0.254288 0.164883 0.175733 0.170562 0.222378 0.410210 1.00000 -16.9083 -7.2535 -7.8839 20.0165 -92.7152 -121.4854 -134.5551 41.5569 14.0514 -11.4966 23.5367 -5.2334 -18.3032 41.5569 14.0514 -11.4966 -448.0498 -69.7956 -39.5920 -76.7542 -178.4160 -48.2341 4.6119 -30.5453 -38.6252 12.3710 -6548.2620 -2075.9592 -974.8311 937.4151 -44.3837 234.7328 -68.6802 74.1768 -75.1237 -1371.7224 -1393.4755 -551.6699 -84.6409 90.2415 79.6928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction fenbuconazole CONF16 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2273373 RMSD=4.682e-09 Dipole=6.4078959,4.4996118,-0.8423087 Quadrupole=4.7266177,1.0266836,-5.7533013,28.2954553,-4.2096659,-23.3121094 PG=C01 [X(C19H18Cl1N4)] 0 -1.6751923151 -4.7254862078 -1.8579806941 0 2.1671573718 2.7567524664 0.6513779993 0 1.7691975087 4.0627560732 0.7314351321 0 2.882011064 3.6897783035 -1.1225716959 0 -1.4508708933 3.0460321662 1.6930457484 0 0.3561791605 1.1691860602 1.3935485888 0 0.1012257582 0.1331608078 2.5381551994 0 1.7666041493 1.7862653935 1.6687062909 0 0.3244140563 0.5769191014 -0.0245035476 0 -1.274291262 -0.5640673676 2.5379472642 0 -1.4399641239 -1.6253649256 1.4739478628 0 -0.6526516616 2.2292110467 1.5399862788 0 1.0828187829 -0.5650334573 -0.3075417475 0 -0.402895052 1.1742774198 -1.0555936753 0 -0.7410865031 -2.8338052958 1.5693686833 0 -2.246476616 -1.4118020839 0.3540782156 0 1.0819824085 -1.1165118017 -1.5846883145 0 -0.3981568364 0.625668681 -2.3386062361 0 2.8326384916 2.5258852511 -0.4689841314 0 0.3377752865 -0.5248112224 -2.6060505887 0 -0.8130457002 -3.7931223252 0.5629272032 0 -2.3314547554 -2.3557092717 -0.6673878393 0 2.2204745519 4.6124202902 -0.3610378802 0 -1.6019574204 -3.5322727325 -0.55245771 0 0.2190058478 0.6682533366 3.4843430977 0 0.8964396489 -0.6143812008 2.4984242143 0 1.7924250746 2.2958461861 2.6303716135 0 2.5047182136 0.9863907068 1.6615721577 0 -2.0697896854 0.1809086884 2.4513832962 0 -1.3891993947 -1.0258481199 3.5231400208 0 1.6621789224 -1.045989748 0.4707173376 0 -0.9947546078 2.0618505747 -0.8657171091 0 -0.1163208952 -3.0264374911 2.4357418425 0 -2.7987428941 -0.4836968045 0.2589707088 0 1.6540749617 -2.0167360022 -1.7787918264 0 -0.9805981297 1.0963223914 -3.1227581862 0 3.2449410092 1.5824477615 -0.7867026242 0 0.3298492761 -0.9616046533 -3.5983465195 0 -0.2615180934 -4.7218741797 0.6417733414 0 -2.9442724683 -2.1705006395 -1.540518234 0 2.1025397666 5.6474704904 -0.6368078061 0 3.3379308588 3.8510257915 -2.0160758464 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:-1.6752,-4.7255,-1.858;2.1672,2.7568,.6514;1.7692,4.0628,.7314;2.882,3.6898,-1.1226;-1.4509,3.046,1.693;.3562,1.1692,1.3935;.1012,.1332,2.5382;1.7666,1.7863,1.6687;.3244,.5769,-.0245;-1.2743,-.5641,2.5379;-1.44,-1.6254,1.4739;-.6527,2.2292,1.54;1.0828,-.565,-.3075;-.4029,1.1743,-1.0556;-.7411,-2.8338,1.5694;-2.2465,-1.4118,.3541;1.082,-1.1165,-1.5847;-.3982,.6257,-2.3386;2.8326,2.5259,-.469;.3378,-.5248,-2.6061;-.813,-3.7931,.5629;-2.3315,-2.3557,-.6674;2.2205,4.6124,-.361;-1.602,-3.5323,-.5525;.219,.6683,3.4843;.8964,-.6144,2.4984;1.7924,2.2958,2.6304;2.5047,.9864,1.6616;-2.0698,.1809,2.4514;-1.3892,-1.0258,3.5231;1.6622,-1.046,.4707;-.9948,2.0619,-.8657;-.1163,-3.0264,2.4357;-2.7987,-.4837,.259;1.6541,-2.0167,-1.7788;-.9806,1.0963,-3.1228;3.2449,1.5824,-.7867;.3298,-.9616,-3.5983;-.2615,-4.7219,.6418;-2.9443,-2.1705,-1.5405;2.1025,5.6475,-.6368;3.3379,3.851,-2.0161; 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 CONF16 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 2162.2838132469 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 -0.0552720388 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.777496 0.000000 9.787855 1.367635 0.000000 9.598208 2.128016 2.194267 0.000000 8.547316 3.776094 3.511020 5.207300 0.000000 7.031790 2.520085 3.287516 4.366242 2.622533 0.000000 6.788823 3.835523 4.635524 5.812333 3.407056 1.564760 0.000000 8.166174 1.461932 2.461888 3.557910 3.455394 1.563905 2.502435 0.000000 5.956137 2.933290 3.848364 4.175757 3.492582 1.537095 2.610355 2.531677 0.000000 6.066491 5.141066 5.825273 6.983513 3.711854 2.640502 1.542133 3.940392 3.228601 0.000000 4.557174 5.735059 6.573033 7.326127 4.676545 3.322967 2.569089 4.686068 3.195065 1.511918 0.000000 7.807662 3.003206 3.143405 4.660076 1.152292 1.470659 2.440922 2.462837 2.476359 3.030638 3.934714 0.000000 5.226840 3.623476 4.792392 4.690926 4.843731 2.535593 3.090144 3.146701 1.399766 3.694966 3.265339 3.772667 0.000000 6.088495 3.467441 4.031720 4.137975 3.486651 2.564082 3.775327 3.535968 1.396052 4.085916 3.913067 2.812881 2.406684 0.000000 4.024641 6.368275 7.386895 7.932876 5.923815 4.154377 3.232789 5.257702 3.912641 2.524710 1.399237 5.063874 3.463632 4.803075 0.000000 4.024931 6.078273 6.799914 7.382954 4.722087 3.809963 3.559327 5.297235 3.272280 2.536352 1.396488 4.147726 3.498423 3.474734 2.401088 0.000000 4.549879 4.602149 5.715025 5.153065 5.872449 3.823755 4.418303 4.413547 2.424004 4.780517 3.996799 4.895550 1.391126 2.780740 4.027500 3.863244 0.000000 5.522380 4.479103 5.092755 4.650485 4.818774 3.846221 4.926941 4.700184 2.424780 5.095474 4.548415 4.204711 2.781418 1.395391 5.230471 3.849431 2.407155 0.000000 8.650563 1.323396 2.221235 1.335762 4.826321 3.382678 4.714725 2.500637 3.207370 5.954521 6.266019 4.033761 3.555518 3.555226 6.756676 6.479215 4.192451 4.188597 0.000000 4.717766 4.972539 5.850945 5.141654 5.867913 4.343588 5.191506 5.065192 2.806844 5.390827 4.584535 5.074959 2.416578 2.416487 4.891781 4.028334 1.395398 1.391663 4.483095 0.000000 2.733751 7.196547 8.271106 8.513997 6.961180 5.165416 4.489222 6.245551 4.553696 3.813168 2.433548 6.103185 3.843511 5.240505 1.392261 2.787298 3.920157 5.302522 7.367884 4.695601 0.000000 2.732039 6.936420 7.743949 7.995958 5.960359 4.888325 4.731587 6.277530 4.008397 3.821223 2.431764 5.358393 3.872115 4.041145 2.785844 1.393404 3.745478 3.926732 7.108951 3.772982 2.425984 0.000000 10.228077 2.114552 1.303564 1.367053 4.489054 4.290691 5.741106 3.508990 4.471417 6.885748 7.461632 4.189085 5.301240 4.380103 8.242790 7.533678 5.967759 5.163545 2.177160 5.914033 8.983825 8.328790 0.000000 1.770173 7.430160 8.408182 8.519919 6.952640 5.452060 5.088037 6.675899 4.568928 4.297466 2.787267 6.202757 4.009054 4.882879 2.393972 2.394495 3.755654 4.682728 7.508255 4.126092 1.390866 1.389128 8.999092 0.000000 7.824375 4.022787 4.637267 6.119222 3.413366 2.154338 1.093374 2.634682 3.511618 2.155044 3.471967 2.641382 4.079897 4.610189 4.105279 4.494863 5.442903 5.855719 5.090252 6.207286 5.431728 5.734638 5.860826 6.103776 0.000000 6.518645 4.048561 5.075389 5.964888 4.422344 2.166505 1.092137 2.684906 2.848083 2.171674 2.744162 3.377026 2.812582 4.185524 2.910409 3.887418 4.118054 5.158543 4.734517 5.135737 4.095471 4.844986 6.103200 4.905503 1.753883 0.000000 9.026006 2.066222 2.593929 4.149076 3.458371 2.204971 2.746974 1.088641 3.486851 4.194329 5.211675 2.678018 4.161671 4.434376 5.818740 5.936404 5.469520 5.681451 3.277342 6.123090 6.938180 7.036943 3.807660 7.457828 2.419499 3.047888 0.000000 7.904710 2.066064 3.296994 3.898989 4.459798 2.172895 2.696882 1.088422 2.786439 4.177663 4.734658 3.395345 2.882035 3.984031 5.013746 5.480394 4.121236 4.955626 2.648933 5.019161 5.921007 6.323152 4.161711 6.495001 2.940780 2.418543 1.777810 0.000000 6.542097 5.275103 5.724053 7.043128 3.027717 2.825072 2.173273 4.231746 3.466850 1.093298 2.148182 2.652257 4.255236 4.008018 3.410557 2.639438 5.282693 5.092756 6.169381 5.645533 4.575871 4.028602 6.778966 4.798921 2.557948 3.071354 4.407006 4.711552 0.000000 6.536480 5.933191 6.607797 7.878008 4.464668 3.521318 2.129522 4.615843 4.253364 1.094098 2.135693 3.882114 4.582286 5.174761 2.739705 3.305577 5.674933 6.170068 6.809977 6.387524 4.092996 4.496321 7.739939 4.789356 2.336195 2.538404 4.685448 4.762051 1.751607 0.000000 5.486308 3.840376 5.116514 5.143351 5.284866 2.732079 2.846273 3.076971 2.160716 3.623334 3.311410 4.150749 1.082896 3.394664 3.190455 3.927469 2.136889 3.864159 3.874443 3.390011 3.698916 4.354280 5.746400 4.228839 3.755438 2.210031 3.981072 2.501715 4.399535 4.316086 0.000000 6.893150 3.575214 3.767486 4.212533 2.779195 2.779596 4.062926 3.758238 2.157051 4.307960 4.389510 2.435663 3.395348 1.083576 5.473704 3.888569 3.864161 2.141950 3.875779 3.390460 6.029490 4.619625 4.134949 5.635694 4.726347 4.696411 4.477249 4.448608 3.961918 5.380663 4.301630 0.000000 4.873695 6.468656 7.531036 8.170627 6.261590 4.348871 3.168734 5.224544 4.385343 2.722978 2.154085 5.358346 3.875829 5.469694 1.085376 3.387910 4.609513 6.017617 6.925466 5.646593 2.140249 3.871190 8.463731 3.375251 3.855224 2.616797 5.657552 4.855098 3.755443 2.608642 3.308558 6.128781 0.000000 4.872025 5.942614 6.462162 7.183141 4.041326 3.738024 3.739654 5.289847 3.310494 2.743018 2.150780 3.688709 3.923528 3.196411 3.387344 1.084169 4.342760 3.706874 6.426504 4.248268 3.871393 2.140311 7.179649 3.374096 4.564737 4.322801 5.867557 5.679362 2.404110 3.596601 4.501204 3.316490 4.289435 0.000000 4.292740 5.381001 6.578352 5.873905 6.879387 4.679570 5.066501 5.134270 3.401848 5.414777 4.506281 5.862025 2.144377 3.864804 4.196973 4.486578 1.084145 3.392249 4.872373 2.154725 3.837432 4.151454 6.802687 3.795062 6.080229 4.564558 6.169135 4.645263 6.049065 6.193049 2.450042 4.948219 4.681463 5.131303 0.000000 5.997965 5.187436 5.587120 5.064238 5.216751 4.710553 5.843284 5.566082 3.401767 5.906499 5.361745 4.809592 3.865648 2.147787 6.125302 4.470070 3.393602 1.084273 4.860755 2.152480 6.125277 4.446367 5.498810 5.330706 6.728750 6.168263 6.498232 5.920248 5.752858 6.988457 4.948418 2.454930 6.974313 4.151891 4.294052 0.000000 8.071269 2.146785 3.261057 2.164571 5.508346 3.642695 4.799798 2.873335 3.181433 6.007020 6.111378 4.585086 3.084808 3.680437 6.398654 6.357875 3.549585 4.073818 1.077503 4.025193 6.869171 6.827848 3.226679 7.050366 5.313555 4.597127 3.780891 2.626264 6.379332 6.844940 3.315860 4.267445 6.551645 6.472133 4.058229 4.852696 0.000000 4.606069 5.938185 6.786968 5.854772 6.872478 5.427705 6.237582 6.112029 3.890943 6.354951 5.413039 6.127730 3.399063 3.400661 5.599761 4.739388 2.155115 2.153224 5.312198 1.084206 5.161385 4.197212 6.717469 4.429182 7.268646 6.132879 7.179627 6.015936 6.607786 7.326311 4.282465 4.285221 6.393186 4.989527 2.485489 2.485663 4.782813 0.000000 2.871804 7.863105 9.016739 9.151535 7.928436 5.970872 5.224865 6.893747 5.372565 4.680656 3.416082 7.019783 4.470768 6.137234 2.157597 3.870324 4.445308 6.123524 7.958493 5.340679 1.083042 3.405478 9.710560 2.153629 6.112657 4.653979 7.577704 6.424667 5.530083 4.820223 4.152348 6.987781 2.472632 4.954412 4.104437 6.967079 7.353929 5.698066 0.000000 2.870418 7.430272 8.138308 8.274245 6.316518 5.536717 5.587262 6.938838 4.531107 4.690772 3.412788 5.839392 4.507241 4.228628 3.868514 2.156858 4.162160 3.864998 7.521763 3.823021 3.405806 1.082684 8.606614 2.152324 6.581344 5.786677 7.731810 7.064761 4.714777 5.419328 5.150630 4.708373 4.953845 2.470758 4.607083 4.126940 7.277309 4.051661 4.297566 0.000000 11.106789 3.165414 2.120030 2.162429 4.982211 5.217965 6.670327 4.509673 5.408062 7.750178 8.360548 4.900409 6.304241 5.144127 9.213331 8.350397 6.905901 5.862431 3.210219 6.714862 9.953130 9.149433 1.077630 9.899399 6.732324 7.105994 4.690844 5.212481 7.538472 8.604103 6.798745 4.743659 9.465758 7.900393 7.761785 6.033128 4.225158 7.456073 10.711996 9.349207 0.000000 9.935439 3.111825 3.170894 1.015979 6.110501 5.263900 6.711170 4.506653 4.875184 7.842497 8.062221 5.585751 5.244635 4.699073 8.612825 8.031226 5.472826 4.946242 2.098764 5.338254 9.072754 8.513780 2.137190 9.003209 7.079007 6.803047 5.137767 4.735554 7.916527 8.764278 5.742216 4.826659 8.891009 7.850122 6.109198 5.240499 2.581947 5.891820 9.670306 8.714988 2.579881 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:5.1772,-1.3646,-.0327;-3.4767,-.0882,-.758;-4.4886,.1683,.1256;-4.3962,-1.9675,-.369;-2.3285,2.149,2.059;-1.3761,1.1805,-.1843;-.4813,2.3071,-.7994;-2.5629,.9717,-1.1811;-.655,-.1583,.0406;.7283,2.759,.0437;1.8827,1.7828,.0588;-1.9162,1.7021,1.0802;.0819,-.7242,-1.0062;-.7533,-.8537,1.2472;2.6575,1.5901,-1.0904;2.1733,1.0186,1.1909;.7357,-1.9401,-.8349;-.1037,-2.0769,1.417;-3.4129,-1.3766,-1.0534;.6485,-2.6207,.3801;3.6735,.6389,-1.1273;3.1829,.0584,1.1765;-5.0372,-.9936,.3449;3.9137,-.1255,.0095;-1.1289,3.1717,-.9685;-.1439,1.9699,-1.7819;-3.1505,1.8817,-1.2896;-2.1584,.6829,-2.1495;.4091,2.9778,1.0662;1.0685,3.7071,-.3835;.1701,-.2108,-1.9556;-1.3213,-.4412,2.0726;2.4569,2.1801,-1.979;1.5876,1.1515,2.0935;1.324,-2.3501,-1.648;-.1806,-2.5951,2.3663;-2.7026,-1.8488,-1.7118;1.1671,-3.5632,.5157;4.2622,.491,-2.0243;3.3859,-.5423,2.0541;-5.8808,-1.1767,.9899;-4.6232,-2.9575,-.3896; 0.4574225 0.1471654 0.1283263 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= 1.31D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 9.98D-07 NBFU= 640 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= 660 660 660 660 660 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.22733734845 -1414.22733734847 -0.000000000020 -1414.22733735 2 1.408856041135e+03 -7.611247051365e+03 2.625938537879e+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 4.3575 284.53 0.0226 0.000 86 89 -0.11797 88 89 0.69457 -1414.06720326 2 Singlet-A 4.8249 256.97 0.0015 0.000 85 89 0.21572 86 89 -0.14050 87 89 0.44961 88 91 -0.39488 88 92 0.20535 3 Singlet-A 4.8705 254.56 0.0013 0.000 85 89 0.19591 87 89 0.42742 88 91 0.44731 88 92 -0.16632 4 Singlet-A 5.0111 247.42 0.0214 0.000 85 89 0.17014 86 89 0.47232 88 90 -0.27430 88 91 0.15426 88 92 0.33314 88 93 0.11346 5 Singlet-A 5.0562 245.21 0.0029 0.000 85 89 0.15432 86 89 0.44597 88 89 0.10015 88 90 0.34013 88 91 -0.20132 88 92 -0.29286 6 Singlet-A 5.1346 241.47 0.0106 0.000 85 91 -0.15757 86 92 0.15057 87 89 0.11447 87 93 -0.19686 87 94 -0.13349 88 90 0.15630 88 91 0.14915 88 93 0.38677 88 94 -0.38660 7 Singlet-A 5.1869 239.03 0.0029 0.000 85 89 0.42336 86 89 -0.16585 87 89 -0.24503 88 90 0.38083 88 91 0.13771 88 92 0.23909 8 Singlet-A 5.1956 238.63 0.0043 0.000 85 89 0.40928 86 89 -0.10854 87 89 -0.18458 87 91 -0.11905 88 90 -0.35730 88 91 -0.11261 88 92 -0.28997 88 94 -0.12022 9 Singlet-A 5.4099 229.18 0.0419 0.000 85 91 0.25252 86 91 0.17238 86 92 -0.24685 86 94 -0.14847 87 90 -0.20006 87 91 0.29461 87 92 0.22231 88 92 -0.26471 88 93 0.20322 10 Singlet-A 5.4514 227.44 0.0840 0.000 85 91 0.10860 86 92 0.10002 87 91 -0.26068 87 93 0.10696 88 93 0.43830 88 94 0.42706 PT38572.300S Fri Nov 1 16:02:58 2024 -101.56087 -14.46997 -14.44362 -14.40314 -14.33695 -10.32172 -10.29734 -10.26357 -10.26289 -10.24259 -10.23628 -10.21137 -10.20129 -10.19319 -10.19264 -10.19180 -10.19123 -10.19035 -10.19008 -10.18940 -10.18857 -10.18607 -10.18534 -10.18520 -9.47551 -7.23988 -7.23047 -7.23014 -1.16332 -1.00761 -0.94362 -0.92469 -0.89996 -0.88810 -0.85698 -0.84745 -0.79452 -0.77679 -0.76670 -0.76478 -0.74951 -0.71544 -0.70923 -0.67655 -0.65186 -0.63641 -0.62866 -0.62826 -0.61053 -0.59085 -0.56118 -0.55499 -0.54599 -0.52820 -0.51768 -0.50893 -0.50503 -0.49571 -0.47859 -0.47194 -0.46931 -0.46365 -0.44921 -0.44442 -0.43952 -0.43581 -0.42901 -0.41887 -0.40280 -0.39917 -0.39804 -0.38783 -0.38293 -0.38074 -0.37445 -0.37187 -0.36421 -0.35989 -0.35723 -0.35280 -0.34416 -0.33829 -0.33251 -0.32459 -0.27911 -0.27679 -0.26848 -0.24659 -0.06798 -0.04132 -0.04122 -0.03569 -0.02848 -0.02438 -0.01149 -0.00301 0.00043 0.00160 0.00398 0.00711 0.00843 0.01744 0.02195 0.02672 0.02756 0.03051 0.03692 0.04077 0.04374 0.04846 0.05448 0.05688 0.05869 0.06287 0.06855 0.06978 0.07270 0.07765 0.07911 0.08600 0.08860 0.09081 0.09437 0.09625 0.09934 0.10192 0.10792 0.11016 0.11421 0.11457 0.11773 0.11954 0.12439 0.12816 0.13022 0.13299 0.13846 0.14063 0.14188 0.14920 0.15004 0.15255 0.15400 0.15513 0.15896 0.16022 0.16354 0.16715 0.16822 0.17089 0.17183 0.17639 0.17862 0.17984 0.18399 0.18666 0.18732 0.19236 0.19411 0.19608 0.19963 0.20040 0.20095 0.20794 0.20985 0.21098 0.21439 0.21642 0.21875 0.22146 0.22329 0.22489 0.22604 0.23176 0.23264 0.23419 0.23794 0.23984 0.24200 0.24238 0.24809 0.24916 0.25036 0.25580 0.25929 0.26133 0.26349 0.26494 0.26848 0.26902 0.27105 0.27461 0.27652 0.28032 0.28274 0.28808 0.28920 0.29360 0.29498 0.29763 0.30105 0.30515 0.30722 0.30861 0.31045 0.31461 0.32346 0.32366 0.32587 0.32949 0.33281 0.33476 0.33712 0.34546 0.34629 0.35215 0.35588 0.35929 0.36514 0.37088 0.37504 0.38294 0.39348 0.40411 0.41255 0.41799 0.42108 0.42644 0.44480 0.44949 0.45944 0.48559 0.49634 0.49902 0.50473 0.50864 0.51306 0.52361 0.52723 0.52965 0.54101 0.54450 0.55598 0.55933 0.56586 0.57286 0.57734 0.58199 0.59005 0.59253 0.59823 0.60111 0.60666 0.61193 0.61870 0.61992 0.62122 0.62922 0.63318 0.63879 0.64263 0.64663 0.65234 0.65596 0.66242 0.66455 0.67275 0.67616 0.67852 0.67997 0.68159 0.69000 0.69339 0.69525 0.69904 0.70607 0.70856 0.71070 0.71866 0.72242 0.72685 0.73022 0.73267 0.73497 0.74832 0.75059 0.75425 0.75735 0.76321 0.76604 0.77139 0.78215 0.78640 0.78805 0.79209 0.79557 0.80316 0.80905 0.81528 0.82244 0.83038 0.83649 0.84286 0.84754 0.85167 0.85576 0.85875 0.86237 0.86671 0.87292 0.87847 0.88061 0.88957 0.89521 0.89656 0.90614 0.91233 0.92325 0.93202 0.93944 0.94411 0.94960 0.95541 0.95697 0.96476 0.96851 0.97298 0.98269 0.98623 0.98763 0.99844 1.00507 1.01453 1.02445 1.03006 1.03766 1.04494 1.04710 1.06101 1.06414 1.07850 1.08829 1.09550 1.10121 1.10719 1.10846 1.11664 1.13357 1.14336 1.14909 1.16607 1.17304 1.17938 1.18306 1.19271 1.20264 1.20995 1.22640 1.24261 1.24467 1.26325 1.26566 1.27979 1.28774 1.30008 1.31433 1.32219 1.34265 1.35752 1.38100 1.38228 1.39896 1.42865 1.44821 1.45295 1.48272 1.49551 1.50676 1.51664 1.52171 1.52386 1.52907 1.53520 1.54297 1.55523 1.55610 1.56525 1.57096 1.57952 1.58440 1.59112 1.59963 1.61035 1.61651 1.62353 1.62905 1.63336 1.63612 1.64584 1.65646 1.66126 1.66815 1.66988 1.67377 1.68474 1.68792 1.69174 1.70308 1.70712 1.71414 1.72644 1.72814 1.74090 1.74327 1.75464 1.76337 1.76775 1.77004 1.77380 1.78415 1.79541 1.80190 1.80618 1.81042 1.81401 1.82685 1.84139 1.85216 1.85771 1.87848 1.89430 1.90350 1.90883 1.91814 1.92359 1.93622 1.94238 1.94926 1.95283 1.95960 1.96468 1.96895 1.98273 1.99115 1.99266 2.00159 2.00876 2.01912 2.03582 2.04324 2.04792 2.07095 2.07834 2.08182 2.08837 2.09167 2.09770 2.12380 2.13171 2.14795 2.17270 2.17883 2.18603 2.20146 2.20863 2.21748 2.23192 2.23929 2.25313 2.26956 2.27993 2.28084 2.29722 2.30261 2.32726 2.33606 2.35387 2.36232 2.37167 2.39754 2.39806 2.41165 2.41857 2.42900 2.44359 2.44908 2.45890 2.46751 2.47212 2.48163 2.50377 2.51661 2.52073 2.54461 2.55044 2.55777 2.56971 2.58460 2.60604 2.61459 2.62424 2.63253 2.64868 2.66074 2.66278 2.66946 2.68607 2.69809 2.71797 2.73590 2.74538 2.75025 2.75586 2.76300 2.76860 2.77280 2.77696 2.77918 2.78356 2.79109 2.79906 2.81353 2.81863 2.82280 2.83515 2.85005 2.86027 2.86944 2.87226 2.87461 2.88253 2.88703 2.89167 2.90073 2.90731 2.92016 2.92883 2.93429 2.94524 2.95020 2.95856 2.96054 2.97414 2.97746 2.99168 2.99791 3.00571 3.02046 3.04348 3.07011 3.07852 3.09238 3.10334 3.12194 3.15509 3.16273 3.17306 3.18096 3.19647 3.21391 3.25321 3.27063 3.28420 3.37014 3.37844 3.40829 3.42151 3.44206 3.45630 3.48461 3.51916 3.52623 3.54063 3.55275 3.57867 3.60889 3.64924 3.64951 3.68717 3.69178 3.74680 3.78663 3.81264 3.81904 3.82761 3.83907 3.85284 3.89220 3.95725 3.99265 4.00280 4.02382 4.03472 4.04171 4.05321 4.10777 4.14529 4.15214 4.16145 4.16895 4.19159 4.24677 4.35198 4.38674 4.53179 4.67293 4.73795 4.83551 4.84355 4.87750 4.99230 5.43378 9.78690 23.59426 23.65593 23.78451 23.83820 23.88101 23.89417 23.90064 23.93492 23.95320 23.97234 23.98042 23.99805 24.06564 24.07660 24.09188 24.09797 24.17500 24.18866 24.37480 25.90812 26.16495 26.69303 35.44221 35.49257 35.61232 35.89589 215.78188 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 0.217130 0.165703 -0.085683 -0.148284 -0.282593 1.336402 -0.056424 -0.689250 1.587617 -1.081649 1.171865 -0.528516 -0.378817 -0.755521 -0.993148 -0.232171 -0.484896 -0.617880 -0.072180 -0.253243 -0.805410 -0.712119 0.089352 1.017705 0.194165 0.179013 0.247491 0.239483 0.183131 0.189402 0.153298 0.173924 0.156172 0.154867 0.160196 0.162814 0.254288 0.164883 0.175733 0.170562 0.222378 0.410210 1.00000 -16.9083 -7.2535 -7.8839 20.0165 -92.7152 -121.4854 -134.5551 41.5569 14.0514 -11.4966 23.5367 -5.2334 -18.3032 41.5569 14.0514 -11.4966 -448.0498 -69.7956 -39.5920 -76.7542 -178.4160 -48.2341 4.6119 -30.5453 -38.6252 12.3710 -6548.2620 -2075.9592 -974.8311 937.4151 -44.3837 234.7328 -68.6802 74.1768 -75.1237 -1371.7224 -1393.4755 -551.6699 -84.6409 90.2415 79.6928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum fenbuconazole CONF16 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2273373 RMSD=4.682e-09 PG=C01 [X(C19H18Cl1N4)] 0 -1.6751923151 -4.7254862078 -1.8579806941 0 2.1671573718 2.7567524664 0.6513779993 0 1.7691975087 4.0627560732 0.7314351321 0 2.882011064 3.6897783035 -1.1225716959 0 -1.4508708933 3.0460321662 1.6930457484 0 0.3561791605 1.1691860602 1.3935485888 0 0.1012257582 0.1331608078 2.5381551994 0 1.7666041493 1.7862653935 1.6687062909 0 0.3244140563 0.5769191014 -0.0245035476 0 -1.274291262 -0.5640673676 2.5379472642 0 -1.4399641239 -1.6253649256 1.4739478628 0 -0.6526516616 2.2292110467 1.5399862788 0 1.0828187829 -0.5650334573 -0.3075417475 0 -0.402895052 1.1742774198 -1.0555936753 0 -0.7410865031 -2.8338052958 1.5693686833 0 -2.246476616 -1.4118020839 0.3540782156 0 1.0819824085 -1.1165118017 -1.5846883145 0 -0.3981568364 0.625668681 -2.3386062361 0 2.8326384916 2.5258852511 -0.4689841314 0 0.3377752865 -0.5248112224 -2.6060505887 0 -0.8130457002 -3.7931223252 0.5629272032 0 -2.3314547554 -2.3557092717 -0.6673878393 0 2.2204745519 4.6124202902 -0.3610378802 0 -1.6019574204 -3.5322727325 -0.55245771 0 0.2190058478 0.6682533366 3.4843430977 0 0.8964396489 -0.6143812008 2.4984242143 0 1.7924250746 2.2958461861 2.6303716135 0 2.5047182136 0.9863907068 1.6615721577 0 -2.0697896854 0.1809086884 2.4513832962 0 -1.3891993947 -1.0258481199 3.5231400208 0 1.6621789224 -1.045989748 0.4707173376 0 -0.9947546078 2.0618505747 -0.8657171091 0 -0.1163208952 -3.0264374911 2.4357418425 0 -2.7987428941 -0.4836968045 0.2589707088 0 1.6540749617 -2.0167360022 -1.7787918264 0 -0.9805981297 1.0963223914 -3.1227581862 0 3.2449410092 1.5824477615 -0.7867026242 0 0.3298492761 -0.9616046533 -3.5983465195 0 -0.2615180934 -4.7218741797 0.6417733414 0 -2.9442724683 -2.1705006395 -1.540518234 0 2.1025397666 5.6474704904 -0.6368078061 0 3.3379308588 3.8510257915 -2.0160758464 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:-1.6752,-4.7255,-1.858;2.1672,2.7568,.6514;1.7692,4.0628,.7314;2.882,3.6898,-1.1226;-1.4509,3.046,1.693;.3562,1.1692,1.3935;.1012,.1332,2.5382;1.7666,1.7863,1.6687;.3244,.5769,-.0245;-1.2743,-.5641,2.5379;-1.44,-1.6254,1.4739;-.6527,2.2292,1.54;1.0828,-.565,-.3075;-.4029,1.1743,-1.0556;-.7411,-2.8338,1.5694;-2.2465,-1.4118,.3541;1.082,-1.1165,-1.5847;-.3982,.6257,-2.3386;2.8326,2.5259,-.469;.3378,-.5248,-2.6061;-.813,-3.7931,.5629;-2.3315,-2.3557,-.6674;2.2205,4.6124,-.361;-1.602,-3.5323,-.5525;.219,.6683,3.4843;.8964,-.6144,2.4984;1.7924,2.2958,2.6304;2.5047,.9864,1.6616;-2.0698,.1809,2.4514;-1.3892,-1.0258,3.5231;1.6622,-1.046,.4707;-.9948,2.0619,-.8657;-.1163,-3.0264,2.4357;-2.7987,-.4837,.259;1.6541,-2.0167,-1.7788;-.9806,1.0963,-3.1228;3.2449,1.5824,-.7867;.3298,-.9616,-3.5983;-.2615,-4.7219,.6418;-2.9443,-2.1705,-1.5405;2.1025,5.6475,-.6368;3.3379,3.851,-2.0161; 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 CONF16 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 2162.2838132469 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 -0.0552720388 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.777496 0.000000 9.787855 1.367635 0.000000 9.598208 2.128016 2.194267 0.000000 8.547316 3.776094 3.511020 5.207300 0.000000 7.031790 2.520085 3.287516 4.366242 2.622533 0.000000 6.788823 3.835523 4.635524 5.812333 3.407056 1.564760 0.000000 8.166174 1.461932 2.461888 3.557910 3.455394 1.563905 2.502435 0.000000 5.956137 2.933290 3.848364 4.175757 3.492582 1.537095 2.610355 2.531677 0.000000 6.066491 5.141066 5.825273 6.983513 3.711854 2.640502 1.542133 3.940392 3.228601 0.000000 4.557174 5.735059 6.573033 7.326127 4.676545 3.322967 2.569089 4.686068 3.195065 1.511918 0.000000 7.807662 3.003206 3.143405 4.660076 1.152292 1.470659 2.440922 2.462837 2.476359 3.030638 3.934714 0.000000 5.226840 3.623476 4.792392 4.690926 4.843731 2.535593 3.090144 3.146701 1.399766 3.694966 3.265339 3.772667 0.000000 6.088495 3.467441 4.031720 4.137975 3.486651 2.564082 3.775327 3.535968 1.396052 4.085916 3.913067 2.812881 2.406684 0.000000 4.024641 6.368275 7.386895 7.932876 5.923815 4.154377 3.232789 5.257702 3.912641 2.524710 1.399237 5.063874 3.463632 4.803075 0.000000 4.024931 6.078273 6.799914 7.382954 4.722087 3.809963 3.559327 5.297235 3.272280 2.536352 1.396488 4.147726 3.498423 3.474734 2.401088 0.000000 4.549879 4.602149 5.715025 5.153065 5.872449 3.823755 4.418303 4.413547 2.424004 4.780517 3.996799 4.895550 1.391126 2.780740 4.027500 3.863244 0.000000 5.522380 4.479103 5.092755 4.650485 4.818774 3.846221 4.926941 4.700184 2.424780 5.095474 4.548415 4.204711 2.781418 1.395391 5.230471 3.849431 2.407155 0.000000 8.650563 1.323396 2.221235 1.335762 4.826321 3.382678 4.714725 2.500637 3.207370 5.954521 6.266019 4.033761 3.555518 3.555226 6.756676 6.479215 4.192451 4.188597 0.000000 4.717766 4.972539 5.850945 5.141654 5.867913 4.343588 5.191506 5.065192 2.806844 5.390827 4.584535 5.074959 2.416578 2.416487 4.891781 4.028334 1.395398 1.391663 4.483095 0.000000 2.733751 7.196547 8.271106 8.513997 6.961180 5.165416 4.489222 6.245551 4.553696 3.813168 2.433548 6.103185 3.843511 5.240505 1.392261 2.787298 3.920157 5.302522 7.367884 4.695601 0.000000 2.732039 6.936420 7.743949 7.995958 5.960359 4.888325 4.731587 6.277530 4.008397 3.821223 2.431764 5.358393 3.872115 4.041145 2.785844 1.393404 3.745478 3.926732 7.108951 3.772982 2.425984 0.000000 10.228077 2.114552 1.303564 1.367053 4.489054 4.290691 5.741106 3.508990 4.471417 6.885748 7.461632 4.189085 5.301240 4.380103 8.242790 7.533678 5.967759 5.163545 2.177160 5.914033 8.983825 8.328790 0.000000 1.770173 7.430160 8.408182 8.519919 6.952640 5.452060 5.088037 6.675899 4.568928 4.297466 2.787267 6.202757 4.009054 4.882879 2.393972 2.394495 3.755654 4.682728 7.508255 4.126092 1.390866 1.389128 8.999092 0.000000 7.824375 4.022787 4.637267 6.119222 3.413366 2.154338 1.093374 2.634682 3.511618 2.155044 3.471967 2.641382 4.079897 4.610189 4.105279 4.494863 5.442903 5.855719 5.090252 6.207286 5.431728 5.734638 5.860826 6.103776 0.000000 6.518645 4.048561 5.075389 5.964888 4.422344 2.166505 1.092137 2.684906 2.848083 2.171674 2.744162 3.377026 2.812582 4.185524 2.910409 3.887418 4.118054 5.158543 4.734517 5.135737 4.095471 4.844986 6.103200 4.905503 1.753883 0.000000 9.026006 2.066222 2.593929 4.149076 3.458371 2.204971 2.746974 1.088641 3.486851 4.194329 5.211675 2.678018 4.161671 4.434376 5.818740 5.936404 5.469520 5.681451 3.277342 6.123090 6.938180 7.036943 3.807660 7.457828 2.419499 3.047888 0.000000 7.904710 2.066064 3.296994 3.898989 4.459798 2.172895 2.696882 1.088422 2.786439 4.177663 4.734658 3.395345 2.882035 3.984031 5.013746 5.480394 4.121236 4.955626 2.648933 5.019161 5.921007 6.323152 4.161711 6.495001 2.940780 2.418543 1.777810 0.000000 6.542097 5.275103 5.724053 7.043128 3.027717 2.825072 2.173273 4.231746 3.466850 1.093298 2.148182 2.652257 4.255236 4.008018 3.410557 2.639438 5.282693 5.092756 6.169381 5.645533 4.575871 4.028602 6.778966 4.798921 2.557948 3.071354 4.407006 4.711552 0.000000 6.536480 5.933191 6.607797 7.878008 4.464668 3.521318 2.129522 4.615843 4.253364 1.094098 2.135693 3.882114 4.582286 5.174761 2.739705 3.305577 5.674933 6.170068 6.809977 6.387524 4.092996 4.496321 7.739939 4.789356 2.336195 2.538404 4.685448 4.762051 1.751607 0.000000 5.486308 3.840376 5.116514 5.143351 5.284866 2.732079 2.846273 3.076971 2.160716 3.623334 3.311410 4.150749 1.082896 3.394664 3.190455 3.927469 2.136889 3.864159 3.874443 3.390011 3.698916 4.354280 5.746400 4.228839 3.755438 2.210031 3.981072 2.501715 4.399535 4.316086 0.000000 6.893150 3.575214 3.767486 4.212533 2.779195 2.779596 4.062926 3.758238 2.157051 4.307960 4.389510 2.435663 3.395348 1.083576 5.473704 3.888569 3.864161 2.141950 3.875779 3.390460 6.029490 4.619625 4.134949 5.635694 4.726347 4.696411 4.477249 4.448608 3.961918 5.380663 4.301630 0.000000 4.873695 6.468656 7.531036 8.170627 6.261590 4.348871 3.168734 5.224544 4.385343 2.722978 2.154085 5.358346 3.875829 5.469694 1.085376 3.387910 4.609513 6.017617 6.925466 5.646593 2.140249 3.871190 8.463731 3.375251 3.855224 2.616797 5.657552 4.855098 3.755443 2.608642 3.308558 6.128781 0.000000 4.872025 5.942614 6.462162 7.183141 4.041326 3.738024 3.739654 5.289847 3.310494 2.743018 2.150780 3.688709 3.923528 3.196411 3.387344 1.084169 4.342760 3.706874 6.426504 4.248268 3.871393 2.140311 7.179649 3.374096 4.564737 4.322801 5.867557 5.679362 2.404110 3.596601 4.501204 3.316490 4.289435 0.000000 4.292740 5.381001 6.578352 5.873905 6.879387 4.679570 5.066501 5.134270 3.401848 5.414777 4.506281 5.862025 2.144377 3.864804 4.196973 4.486578 1.084145 3.392249 4.872373 2.154725 3.837432 4.151454 6.802687 3.795062 6.080229 4.564558 6.169135 4.645263 6.049065 6.193049 2.450042 4.948219 4.681463 5.131303 0.000000 5.997965 5.187436 5.587120 5.064238 5.216751 4.710553 5.843284 5.566082 3.401767 5.906499 5.361745 4.809592 3.865648 2.147787 6.125302 4.470070 3.393602 1.084273 4.860755 2.152480 6.125277 4.446367 5.498810 5.330706 6.728750 6.168263 6.498232 5.920248 5.752858 6.988457 4.948418 2.454930 6.974313 4.151891 4.294052 0.000000 8.071269 2.146785 3.261057 2.164571 5.508346 3.642695 4.799798 2.873335 3.181433 6.007020 6.111378 4.585086 3.084808 3.680437 6.398654 6.357875 3.549585 4.073818 1.077503 4.025193 6.869171 6.827848 3.226679 7.050366 5.313555 4.597127 3.780891 2.626264 6.379332 6.844940 3.315860 4.267445 6.551645 6.472133 4.058229 4.852696 0.000000 4.606069 5.938185 6.786968 5.854772 6.872478 5.427705 6.237582 6.112029 3.890943 6.354951 5.413039 6.127730 3.399063 3.400661 5.599761 4.739388 2.155115 2.153224 5.312198 1.084206 5.161385 4.197212 6.717469 4.429182 7.268646 6.132879 7.179627 6.015936 6.607786 7.326311 4.282465 4.285221 6.393186 4.989527 2.485489 2.485663 4.782813 0.000000 2.871804 7.863105 9.016739 9.151535 7.928436 5.970872 5.224865 6.893747 5.372565 4.680656 3.416082 7.019783 4.470768 6.137234 2.157597 3.870324 4.445308 6.123524 7.958493 5.340679 1.083042 3.405478 9.710560 2.153629 6.112657 4.653979 7.577704 6.424667 5.530083 4.820223 4.152348 6.987781 2.472632 4.954412 4.104437 6.967079 7.353929 5.698066 0.000000 2.870418 7.430272 8.138308 8.274245 6.316518 5.536717 5.587262 6.938838 4.531107 4.690772 3.412788 5.839392 4.507241 4.228628 3.868514 2.156858 4.162160 3.864998 7.521763 3.823021 3.405806 1.082684 8.606614 2.152324 6.581344 5.786677 7.731810 7.064761 4.714777 5.419328 5.150630 4.708373 4.953845 2.470758 4.607083 4.126940 7.277309 4.051661 4.297566 0.000000 11.106789 3.165414 2.120030 2.162429 4.982211 5.217965 6.670327 4.509673 5.408062 7.750178 8.360548 4.900409 6.304241 5.144127 9.213331 8.350397 6.905901 5.862431 3.210219 6.714862 9.953130 9.149433 1.077630 9.899399 6.732324 7.105994 4.690844 5.212481 7.538472 8.604103 6.798745 4.743659 9.465758 7.900393 7.761785 6.033128 4.225158 7.456073 10.711996 9.349207 0.000000 9.935439 3.111825 3.170894 1.015979 6.110501 5.263900 6.711170 4.506653 4.875184 7.842497 8.062221 5.585751 5.244635 4.699073 8.612825 8.031226 5.472826 4.946242 2.098764 5.338254 9.072754 8.513780 2.137190 9.003209 7.079007 6.803047 5.137767 4.735554 7.916527 8.764278 5.742216 4.826659 8.891009 7.850122 6.109198 5.240499 2.581947 5.891820 9.670306 8.714988 2.579881 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:5.1772,-1.3646,-.0327;-3.4767,-.0882,-.758;-4.4886,.1683,.1256;-4.3962,-1.9675,-.369;-2.3285,2.149,2.059;-1.3761,1.1805,-.1843;-.4813,2.3071,-.7994;-2.5629,.9717,-1.1811;-.655,-.1583,.0406;.7283,2.759,.0437;1.8827,1.7828,.0588;-1.9162,1.7021,1.0802;.0819,-.7242,-1.0062;-.7533,-.8537,1.2472;2.6575,1.5901,-1.0904;2.1733,1.0186,1.1909;.7357,-1.9401,-.8349;-.1037,-2.0769,1.417;-3.4129,-1.3766,-1.0534;.6485,-2.6207,.3801;3.6735,.6389,-1.1273;3.1829,.0584,1.1765;-5.0372,-.9936,.3449;3.9137,-.1255,.0095;-1.1289,3.1717,-.9685;-.1439,1.9699,-1.7819;-3.1505,1.8817,-1.2896;-2.1584,.6829,-2.1495;.4091,2.9778,1.0662;1.0685,3.7071,-.3835;.1701,-.2108,-1.9556;-1.3213,-.4412,2.0726;2.4569,2.1801,-1.979;1.5876,1.1515,2.0935;1.324,-2.3501,-1.648;-.1806,-2.5951,2.3663;-2.7026,-1.8488,-1.7118;1.1671,-3.5632,.5157;4.2622,.491,-2.0243;3.3859,-.5423,2.0541;-5.8808,-1.1767,.9899;-4.6232,-2.9575,-.3896; 0.4574225 0.1471654 0.1283263 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= 1.01D-06 NBF= 1106 NBsUse= 1101 1.00D-06 EigRej= 8.27D-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 1233 1233 1236 1236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.23271096517 -1414.29798236581 -0.065271400645 -1414.29796535787 0.000017007942 -1414.29826761607 -0.000302258206 -1414.29830656191 -0.000038945833 -1414.29831169646 -0.000005134553 -1414.29831268680 -0.000000990343 -1414.29831273927 -0.000000052465 -1414.29831274674 -0.000000007477 -1414.29831274718 -0.000000000437 -1414.29831274710 0.000000000085 -1414.29831274703 0.000000000069 -1414.29831275 12 1.408540664071e+03 -7.611314606675e+03 2.626250494854e+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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37.04102 216.07040 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 -0.643440 -0.189101 -0.574595 -0.719659 -1.306424 -0.426134 0.141117 0.213861 2.253113 -0.522141 1.162166 0.883645 -0.369942 -0.649532 -0.469945 -0.324887 -0.524299 -0.526010 0.545117 -0.378682 -0.953794 -1.039816 0.615749 1.574006 0.175570 0.167396 0.198021 0.193563 0.162047 0.167504 0.137805 0.174559 0.147942 0.142729 0.149063 0.157524 0.287075 0.155181 0.163033 0.155415 0.242544 0.252660 1.00000 -16.8863 -7.2002 -7.8459 19.9636 -91.9033 -121.3176 -134.4967 41.5889 14.2225 -11.4186 24.0026 -5.4118 -18.5909 41.5889 14.2225 -11.4186 -447.7782 -69.0917 -39.6126 -76.6146 -176.6038 -47.9319 4.1272 -30.4848 -38.4522 12.4494 -6512.8100 -2075.2858 -975.1608 937.7773 -39.0814 235.8874 -67.9486 75.5463 -74.3101 -1369.5242 -1390.0925 -551.6680 -83.4882 90.5622 79.4334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 APULGAR 2024-11-01T00:00:00.000 0 Single Point fenbuconazole CONF16 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2983127 RMSD=3.899e-09 Dipole=6.3844645,4.4991288,-0.8285619 Quadrupole=4.7545757,1.1629691,-5.9175448,28.5760646,-4.2230689,-23.2137563 PG=C01 [X(C19H18Cl1N4)] 0 -1.6751923151 -4.7254862078 -1.8579806941 0 2.1671573718 2.7567524664 0.6513779993 0 1.7691975087 4.0627560732 0.7314351321 0 2.882011064 3.6897783035 -1.1225716959 0 -1.4508708933 3.0460321662 1.6930457484 0 0.3561791605 1.1691860602 1.3935485888 0 0.1012257582 0.1331608078 2.5381551994 0 1.7666041493 1.7862653935 1.6687062909 0 0.3244140563 0.5769191014 -0.0245035476 0 -1.274291262 -0.5640673676 2.5379472642 0 -1.4399641239 -1.6253649256 1.4739478628 0 -0.6526516616 2.2292110467 1.5399862788 0 1.0828187829 -0.5650334573 -0.3075417475 0 -0.402895052 1.1742774198 -1.0555936753 0 -0.7410865031 -2.8338052958 1.5693686833 0 -2.246476616 -1.4118020839 0.3540782156 0 1.0819824085 -1.1165118017 -1.5846883145 0 -0.3981568364 0.625668681 -2.3386062361 0 2.8326384916 2.5258852511 -0.4689841314 0 0.3377752865 -0.5248112224 -2.6060505887 0 -0.8130457002 -3.7931223252 0.5629272032 0 -2.3314547554 -2.3557092717 -0.6673878393 0 2.2204745519 4.6124202902 -0.3610378802 0 -1.6019574204 -3.5322727325 -0.55245771 0 0.2190058478 0.6682533366 3.4843430977 0 0.8964396489 -0.6143812008 2.4984242143 0 1.7924250746 2.2958461861 2.6303716135 0 2.5047182136 0.9863907068 1.6615721577 0 -2.0697896854 0.1809086884 2.4513832962 0 -1.3891993947 -1.0258481199 3.5231400208 0 1.6621789224 -1.045989748 0.4707173376 0 -0.9947546078 2.0618505747 -0.8657171091 0 -0.1163208952 -3.0264374911 2.4357418425 0 -2.7987428941 -0.4836968045 0.2589707088 0 1.6540749617 -2.0167360022 -1.7787918264 0 -0.9805981297 1.0963223914 -3.1227581862 0 3.2449410092 1.5824477615 -0.7867026242 0 0.3298492761 -0.9616046533 -3.5983465195 0 -0.2615180934 -4.7218741797 0.6417733414 0 -2.9442724683 -2.1705006395 -1.540518234 0 2.1025397666 5.6474704904 -0.6368078061 0 3.3379308588 3.8510257915 -2.0160758464