Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization prochloraz CONF374 octanol EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6462,-.6836,2.1811;-.2017,.0872,-2.2872;5.1584,-.1774,-2.5358;.2099,-.3053,.5764;-3.1451,1.1757,-.7914;-2.6666,-.6555,.4585;-2.151,1.5069,1.221;-1.0109,3.1902,2.0612;-3.3341,-1.5312,-.5025;-1.7709,-1.3012,1.407;-4.8128,-1.7148,-.1926;-.4045,-1.5711,.8207;-2.6887,.6642,.2087;-5.4703,-2.673,-1.1728;1.3465,-.3187,-.1377;-2.4558,1.5497,2.5614;-1.2873,2.5273,.9782;2.588,-.4744,.4733;1.323,-.1286,-1.5173;-1.7439,2.5975,3.0549;3.7677,-.4339,-.2499;2.4847,-.0778,-2.2683;3.697,-.2377,-1.6187;-3.2014,-1.1464,-1.5138;-2.8295,-2.4981,-.4735;-2.2162,-2.2514,1.702;-1.6663,-.7222,2.3213;-5.3161,-.7455,-.2271;-4.9253,-2.0915,.8277;.1816,-2.1565,1.535;-.4768,-2.1487,-.1063;-6.5315,-2.7933,-.9529;-5.3879,-2.3135,-2.2003;-5.0135,-3.6639,-1.1322;-3.1609,.8795,3.0235;-.8848,2.7153,-.0047;-1.7263,2.9599,4.0709;4.7201,-.5512,.2479;2.4415,.0798,-3.3368; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940738/Gau-12307.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940738/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF374/opt-b #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 prochloraz CONF374 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 35 35 35 16 16 14 14 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7215 1.7216 1.7264 1.4281 1.3424 1.2125 1.4615 1.4556 1.3433 1.4227 1.3753 1.3587 1.2996 1.3696 1.522 1.0901 1.0911 1.5112 1.09 1.0873 1.5203 1.0927 1.0934 1.0938 1.0946 1.0903 1.0917 1.0918 1.3925 1.3928 1.3595 1.077 1.0786 1.3843 1.3843 1.0788 1.3846 1.081 1.3846 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 116.5094 116.3419 117.3131 124.5493 128.9156 123.9082 106.9626 105.6692 112.4689 110.0542 107.5945 110.4751 109.6929 106.3284 112.5055 108.1616 111.7754 108.5819 109.5277 106.0236 111.4064 109.5121 109.3665 109.849 109.8758 106.7157 107.281 110.8301 110.5657 109.069 111.2878 107.8199 125.0283 118.6422 116.3196 111.1235 111.5024 111.5316 107.4384 107.4369 107.5955 121.5037 120.7485 117.7093 105.1697 122.9492 131.8181 111.672 122.0721 126.2402 118.6216 119.5405 121.8205 118.3612 119.7363 121.8841 110.5133 121.9493 127.5357 118.4942 120.4669 121.0387 118.4241 120.537 121.0386 119.1346 119.2002 121.663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -169.8806 71.1434 -48.3591 -88.2113 94.0968 106.9898 -129.3723 -13.9214 -87.5587 36.0793 151.5301 81.7407 -38.1885 -154.5396 -82.5364 157.5343 41.1833 -4.8883 173.9489 159.25 -21.9129 126.512 -52.4031 -47.4663 133.6186 -175.2008 2.2223 -0.4233 176.9998 176.1527 -5.2077 1.048 179.6876 -1.1989 -179.7697 0.9148 -178.6484 -177.7079 60.5674 -56.0483 58.8888 -62.8359 -179.4517 -58.008 -179.7327 63.6515 66.3637 -173.5323 -54.7036 -173.9508 -53.8468 64.9819 -58.5961 61.5079 -179.6634 -179.4151 -59.5803 60.7323 -57.886 61.9488 -177.7386 59.2215 179.0563 -60.6311 1.199 -177.2754 178.9584 0.484 -1.398 177.0328 -179.1751 -0.7444 -0.29 179.2426 -177.3882 2.1444 -178.7188 1.1566 -0.2581 179.6174 179.1759 -1.0241 0.7662 -179.4337 179.731 0.2753 -0.1437 -179.5994 -179.9781 -0.5227 0.223 179.6783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2454.3601407593 39 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= 626 RedAO= T EigKep= 1.16D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.08D-07 NBFU= 624 Berny optimization. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00415 0.00487 0.00517 0.00775 0.01101 0.01252 0.01669 0.01793 0.02203 0.02247 0.02256 0.02273 0.02286 0.02291 0.02293 0.02295 0.02304 0.02329 0.02419 0.02482 0.02589 0.02750 0.03247 0.03617 0.03743 0.04355 0.04435 0.04941 0.05127 0.05356 0.05575 0.05601 0.05756 0.05835 0.06320 0.08204 0.09443 0.09693 0.11343 0.12077 0.12888 0.13126 0.13951 0.15746 0.15842 0.15987 0.15995 0.16000 0.16002 0.16012 0.16054 0.18622 0.21751 0.21985 0.22105 0.23051 0.23113 0.23490 0.23571 0.24370 0.24640 0.24777 0.24982 0.25001 0.25086 0.25142 0.25273 0.26246 0.28269 0.29335 0.30217 0.30459 0.32961 0.33389 0.34068 0.34380 0.34386 0.34458 0.34514 0.34610 0.34652 0.34683 0.34770 0.34791 0.34933 0.35128 0.35848 0.35882 0.36140 0.36186 0.36355 0.36682 0.38522 0.39875 0.41626 0.43655 0.43725 0.44759 0.46249 0.47064 0.47810 0.48104 0.48267 0.50155 0.51300 0.55739 0.57563 0.60126 0.64505 0.98581 -1.90874265e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31216 3.31114 3.32513 2.73928 2.56870 2.31485 2.78939 2.77710 2.54613 2.72180 2.62252 2.58783 2.48110 2.61589 2.89028 2.06053 2.06257 2.86614 2.06279 2.05306 2.88922 2.06862 2.07056 2.06766 2.06588 2.06661 2.06906 2.06973 2.64641 2.64791 2.58159 2.03563 2.03817 2.62661 2.62666 2.03954 2.62604 2.04357 2.62625 2.04377 2.02013 2.03650 2.04835 2.18145 2.24022 2.17089 1.86772 1.84450 1.95439 1.90084 1.87726 1.92819 1.92574 1.87494 1.95863 1.88470 1.93643 1.90453 1.90272 1.87467 1.94790 1.89853 1.90299 1.92132 1.92252 1.86866 1.86571 1.91272 1.91128 1.91656 1.95219 1.90491 2.18149 2.07010 2.03147 1.93758 1.93913 1.94198 1.88070 1.88055 1.88126 2.11813 2.11380 2.04994 1.83862 2.12978 2.31427 1.94601 2.12280 2.21410 2.07401 2.07938 2.12976 2.07100 2.08229 2.12984 1.92773 2.12460 2.23080 2.06379 2.10352 2.11588 2.06330 2.10491 2.11497 2.07659 2.07686 2.12973 -2.93168 1.27539 -0.81366 -1.62183 1.57620 1.79998 -2.34549 -0.31861 -1.52801 0.60970 2.63659 1.40209 -0.69769 -2.74777 -1.53722 2.64618 0.59610 -0.09029 3.03417 2.84778 -0.31094 2.13702 -0.98858 -0.89108 2.26650 -3.05346 0.05743 -0.00976 3.10112 3.06696 -0.09789 0.01838 3.13671 -0.01873 -3.13557 0.01224 -3.11934 -3.13436 1.02560 -1.00660 1.02676 -1.09647 -3.12867 -1.04394 3.11601 1.08382 1.17046 -3.03911 -0.92145 -3.02449 -0.95087 1.16679 -0.98190 1.09171 -3.07382 3.14155 -1.04903 1.04723 -1.03164 1.06096 -3.12596 1.02509 3.11769 -1.06924 0.04288 -3.08972 3.13002 -0.00258 -0.03919 3.09190 -3.12648 0.00462 -0.00129 3.12951 -3.10752 0.02329 -3.13466 0.00457 -0.00209 3.13714 3.12915 -0.00766 -0.00188 -3.13869 -3.13968 0.00504 0.00429 -3.13418 -3.14157 -0.00310 -0.00480 3.13367 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00007 -0.00007 -0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00014 0.00013 0.00016 -0.00005 -0.00008 -0.00040 -0.00043 -0.00045 -0.00032 -0.00035 -0.00036 0.00022 0.00021 0.00024 0.00013 0.00011 0.00014 0.00001 -0.00001 0.00010 0.00007 0.00022 0.00024 0.00038 0.00041 0.00003 0.00008 -0.00012 -0.00007 -0.00010 -0.00007 0.00004 0.00006 0.00006 0.00003 -0.00014 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 -0.00016 -0.00016 -0.00014 -0.00015 -0.00015 -0.00013 -0.00019 -0.00019 -0.00017 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00016 0.00005 0.00010 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00005 0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00007 -0.00007 -0.00001 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00014 0.00013 0.00016 -0.00005 -0.00008 -0.00040 -0.00043 -0.00045 -0.00032 -0.00035 -0.00036 0.00022 0.00021 0.00024 0.00013 0.00011 0.00014 0.00001 -0.00001 0.00010 0.00007 0.00022 0.00024 0.00038 0.00041 0.00003 0.00008 -0.00012 -0.00007 -0.00010 -0.00007 0.00004 0.00006 0.00006 0.00003 -0.00014 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 -0.00016 -0.00016 -0.00014 -0.00015 -0.00015 -0.00013 -0.00019 -0.00019 -0.00017 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00016 0.00005 0.00010 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 3.31216 3.31115 3.32518 2.73934 2.56868 2.31486 2.78940 2.77714 2.54611 2.72179 2.62254 2.58783 2.48109 2.61590 2.89026 2.06053 2.06258 2.86610 2.06280 2.05306 2.88922 2.06863 2.07056 2.06766 2.06587 2.06662 2.06906 2.06973 2.64641 2.64793 2.58159 2.03563 2.03817 2.62663 2.62666 2.03954 2.62603 2.04357 2.62626 2.04376 2.02010 2.03646 2.04839 2.18148 2.24029 2.17082 1.86771 1.84450 1.95439 1.90083 1.87730 1.92818 1.92576 1.87492 1.95865 1.88470 1.93644 1.90453 1.90272 1.87464 1.94790 1.89853 1.90302 1.92131 1.92251 1.86865 1.86573 1.91271 1.91124 1.91656 1.95222 1.90491 2.18149 2.07008 2.03148 1.93758 1.93914 1.94199 1.88069 1.88054 1.88125 2.11815 2.11381 2.04992 1.83862 2.12980 2.31424 1.94602 2.12282 2.21407 2.07401 2.07937 2.12978 2.07100 2.08228 2.12986 1.92773 2.12459 2.23081 2.06377 2.10352 2.11589 2.06328 2.10492 2.11498 2.07658 2.07685 2.12975 -2.93155 1.27552 -0.81350 -1.62188 1.57612 1.79958 -2.34592 -0.31905 -1.52833 0.60936 2.63623 1.40232 -0.69748 -2.74753 -1.53710 2.64629 0.59624 -0.09028 3.03415 2.84788 -0.31087 2.13723 -0.98834 -0.89069 2.26691 -3.05343 0.05751 -0.00988 3.10106 3.06687 -0.09796 0.01841 3.13677 -0.01867 -3.13554 0.01210 -3.11938 -3.13438 1.02558 -1.00660 1.02677 -1.09645 -3.12864 -1.04391 3.11605 1.08387 1.17030 -3.03927 -0.92160 -3.02463 -0.95101 1.16666 -0.98209 1.09153 -3.07398 3.14153 -1.04905 1.04721 -1.03166 1.06094 -3.12598 1.02504 3.11764 -1.06928 0.04284 -3.08974 3.13001 -0.00258 -0.03920 3.09192 -3.12652 0.00461 -0.00114 3.12957 -3.10742 0.02328 -3.13464 0.00461 -0.00208 3.13717 3.12918 -0.00764 -0.00187 -3.13870 -3.13969 0.00503 0.00426 -3.13421 -3.14157 -0.00310 -0.00477 3.13370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001045 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.543727e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7527 1.7522 1.7596 1.4496 1.3593 1.225 1.4761 1.4696 1.3474 1.4403 1.3878 1.3694 1.3129 1.3843 1.5295 1.0904 1.0915 1.5167 1.0916 1.0864 1.5289 1.0947 1.0957 1.0942 1.0932 1.0936 1.0949 1.0953 1.4004 1.4012 1.3661 1.0772 1.0786 1.3899 1.39 1.0793 1.3896 1.0814 1.3898 1.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.7447 116.6831 117.3618 124.988 128.3551 124.3827 107.0126 105.6822 111.9785 108.9102 107.5593 110.4772 110.3369 107.4261 112.2211 107.9854 110.9494 109.1216 109.0178 107.4107 111.6062 108.7779 109.0336 110.0834 110.1523 107.0663 106.8974 109.5907 109.508 109.8107 111.8523 109.1431 124.99 118.6081 116.3948 111.0151 111.104 111.2674 107.756 107.7476 107.788 121.3599 121.1121 117.4528 105.3449 122.0273 132.5978 111.4982 121.6276 126.8588 118.8319 119.1398 122.0264 118.6597 119.3066 122.0309 110.4509 121.7306 127.8156 118.2462 120.5227 121.2309 118.2184 120.6023 121.1788 118.9801 118.9954 122.0243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -167.9731 73.0744 -46.6194 -92.9241 90.3097 103.1314 -134.3866 -18.2548 -87.5486 34.9335 151.0652 80.3341 -39.9744 -157.4356 -88.0765 151.615 34.1538 -5.1733 173.8449 163.166 -17.8158 122.4422 -56.6416 -51.0551 129.8611 -174.9504 3.2903 -0.5595 177.6812 175.724 -5.6087 1.0529 179.7202 -1.073 -179.6548 0.701 -178.7249 -179.5856 58.7623 -57.6737 58.8287 -62.8234 -179.2593 -59.8134 178.5345 62.0985 67.0623 -174.128 -52.7954 -173.2903 -54.4806 66.852 -56.259 62.5506 -176.1167 179.9974 -60.1051 60.0016 -59.1088 60.7887 -179.1045 58.7331 178.6306 -61.2627 2.4568 -177.0278 179.337 -0.1476 -2.2456 177.153 -179.134 0.2646 -0.0741 179.3079 -178.0478 1.3342 -179.6031 0.262 -0.12 179.7451 179.2869 -0.4386 -0.1079 -179.8334 -179.8904 0.2887 0.2455 -179.5754 -179.9986 -0.1777 -0.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0496439491 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 0 360.5383999999998 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8.650081 5.609271 9.229771 4.307947 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.289,2.1276,1.91;.416,-1.8839,-1.2345;5.7635,-1.169,-.6385;.2154,.4715,.5602;-2.887,-.5051,-1.8196;-2.5605,-.4241,.4377;-2.3618,1.5269,-.8924;-1.5084,3.4055,-1.7046;-2.9555,-1.8391,.5812;-1.9124,.2011,1.599;-4.4594,-1.9927,.8136;-.4402,-.1514,1.6931;-2.6187,.113,-.7966;-4.8577,-3.4604,.9712;1.4914,.0683,.3215;-3.0122,2.5663,-.2423;-1.4776,2.0946,-1.7707;2.586,.7572,.8584;1.7621,-1.0137,-.5267;-2.4719,3.71,-.7585;3.8972,.3938,.5744;3.0606,-1.4058,-.8301;4.1113,-.6904,-.2682;-2.6501,-2.3837,-.3127;-2.3974,-2.2531,1.4228;-2.4221,-.149,2.4985;-2.0162,1.2821,1.5665;-4.9939,-1.5468,-.0312;-4.7424,-1.4267,1.7081;-.0224,.2461,2.6229;-.2776,-1.232,1.6601;-5.9341,-3.5591,1.1368;-4.6035,-4.0362,.0752;-4.3452,-3.922,1.822;-3.7912,2.3896,.4803;-.8406,1.4932,-2.3999;-2.7242,4.7303,-.5134;4.7244,.9457,.9993;3.243,-2.243,-1.49; 0.2927967 0.1262470 0.1073891 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= 634 633 633 634 634 MxSgAt= 39 MxSgA2= 39. 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= 626 RedAO= T EigKep= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.10D-07 NBFU= 624 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= 634 634 634 634 634 MxSgAt= 39 MxSgA2= 39. 1 -5.30754222e-01 -1.58291578e+00 3.32500774e+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 17 17 17 8 8 7 7 7 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 0.001622380 -0.001941624 0.015223724 -0.012359465 0.001385655 -0.007579343 0.012972807 0.000402147 -0.008210773 -0.007942444 0.007544451 0.006457166 -0.008216299 0.007837120 -0.016328630 -0.000563188 -0.000212488 0.000166380 -0.000934617 -0.002111876 -0.001225090 0.008655931 0.012371496 0.004666627 -0.000427546 -0.005992125 -0.005582668 0.001463262 -0.004052735 0.008489387 -0.002460643 0.000956662 0.001412303 -0.002981314 -0.011078556 0.001678133 0.002332404 -0.005485304 0.007101603 -0.002276840 -0.002013270 -0.001913894 0.005871786 -0.002258955 -0.004072841 -0.006228281 -0.004044762 0.008440638 0.005742936 0.002148827 -0.015998180 0.001705945 0.001887974 -0.005980467 0.005670070 0.001005183 0.000825395 -0.001885557 0.001193728 0.013547983 0.004521427 -0.000925932 0.002141158 0.000098325 -0.000185752 -0.004923465 -0.006544096 0.000058582 0.004178692 -0.000027103 0.001931119 -0.000200215 0.000424088 -0.000504908 0.000396147 -0.000887133 -0.000999214 -0.000236955 0.000804277 0.001281919 -0.001292616 0.000277505 0.001794422 -0.000155783 0.000609288 -0.000520718 0.001701993 0.001624134 0.000852377 0.000841425 0.000250629 0.001776913 -0.001383438 -0.002280204 -0.000156073 0.000604160 0.000463603 0.001124497 -0.001989500 0.001392100 -0.002010164 0.000255697 -0.000069749 -0.000567884 -0.000944283 -0.000662104 -0.001024152 -0.000396249 -0.000012503 0.000274349 0.000554902 0.000387765 0.000069450 0.000300826 -0.000131576 0.000189622 -0.000569950 0.016328630 0.004891027 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.91353345397 -2276.91353553603 -0.000002082064 -2276.91353554394 -0.000000007904 -2276.91353556158 -0.000000017644 -2276.91353556299 -0.000000001402 -2276.91353556316 -0.000000000173 -2276.91353556314 0.000000000018 -2276.91353556331 -0.000000000166 -2276.91353556 8 2.269888011016e+03 -1.022396690401e+04 3.249162316723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT126398.800S 2021-12-10T06:31:14.000 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 Cl Cl Cl O O N N N 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 0.358694 0.479916 0.359132 0.039845 -0.346113 0.304777 0.228573 -0.206156 -0.680712 -0.434429 0.114352 -0.199153 -0.244764 -0.671061 -1.351804 -0.001505 -0.138735 0.258219 -0.437978 -0.282700 -0.226314 -0.592281 0.776045 0.194326 0.176292 0.211626 0.206119 0.160648 0.150374 0.204323 0.193717 0.152960 0.148028 0.145851 0.192085 0.198594 0.159682 0.200456 0.199068 -0.00000 -101.57013 -101.56914 -101.56810 -19.16267 -19.11296 -14.38130 -14.36360 -14.30671 -10.32442 -10.26574 -10.26050 -10.26030 -10.25922 -10.23550 -10.23191 -10.21872 -10.20826 -10.20825 -10.20624 -10.20423 -10.19114 -10.16650 -10.15578 -9.48473 -9.48389 -9.48261 -7.24947 -7.24863 -7.24728 -7.23957 -7.23902 -7.23873 -7.23813 -7.23743 -7.23707 -1.08547 -1.08004 -1.02004 -0.96022 -0.92737 -0.89123 -0.88798 -0.88597 -0.82786 -0.79590 -0.77945 -0.75841 -0.75729 -0.73889 -0.70671 -0.66618 -0.63844 -0.63479 -0.61491 -0.61002 -0.59519 -0.57186 -0.55601 -0.54830 -0.53462 -0.50735 -0.49795 -0.48777 -0.47856 -0.47374 -0.46344 -0.45812 -0.45594 -0.45272 -0.43998 -0.43468 -0.43176 -0.42299 -0.41867 -0.41838 -0.40826 -0.40427 -0.39971 -0.38194 -0.38160 -0.37897 -0.36924 -0.36172 -0.35042 -0.33621 -0.33477 -0.33357 -0.32482 -0.32032 -0.31096 -0.30465 -0.29160 -0.28443 -0.26810 -0.26557 -0.25789 -0.24354 -0.04569 -0.03929 -0.02776 -0.02077 0.00210 0.00922 0.01098 0.01469 0.01704 0.02001 0.02655 0.02779 0.03194 0.03500 0.03722 0.04014 0.04486 0.04938 0.05460 0.05705 0.05951 0.06246 0.06576 0.06727 0.06943 0.07472 0.08017 0.08425 0.08578 0.08771 0.09124 0.09376 0.09579 0.09690 0.10272 0.10412 0.10949 0.11239 0.11874 0.11955 0.12151 0.12525 0.12853 0.13095 0.13478 0.13616 0.13983 0.14174 0.14523 0.14776 0.14965 0.15162 0.15514 0.15875 0.16397 0.16628 0.17101 0.17433 0.17721 0.17894 0.18126 0.18436 0.18798 0.19170 0.19382 0.19675 0.19953 0.20202 0.20257 0.20784 0.20957 0.21271 0.21728 0.21855 0.22017 0.22465 0.22479 0.22883 0.23167 0.23464 0.23524 0.23723 0.23980 0.24330 0.24696 0.24918 0.25022 0.25395 0.25538 0.25786 0.25983 0.26391 0.26707 0.26929 0.27304 0.27565 0.27757 0.27980 0.28087 0.28450 0.28893 0.29068 0.29574 0.30260 0.30338 0.31107 0.31530 0.31875 0.32545 0.32712 0.33113 0.33645 0.33808 0.34767 0.35077 0.36306 0.36322 0.37012 0.37243 0.37645 0.38339 0.38645 0.39235 0.39713 0.40011 0.40856 0.41411 0.42461 0.42849 0.43204 0.43593 0.44723 0.45049 0.45299 0.46127 0.46655 0.46897 0.47183 0.47553 0.48266 0.48667 0.48968 0.49537 0.50682 0.51475 0.51774 0.52343 0.53117 0.53558 0.53674 0.55173 0.55600 0.55717 0.56587 0.58181 0.58654 0.59363 0.59934 0.60347 0.60871 0.61402 0.61732 0.62648 0.62734 0.63417 0.64134 0.64448 0.65166 0.65786 0.65914 0.66518 0.66895 0.67284 0.67674 0.67800 0.68287 0.68893 0.70115 0.70250 0.70808 0.71399 0.71476 0.72001 0.72674 0.72945 0.73391 0.73937 0.74727 0.74939 0.76663 0.76893 0.77288 0.77773 0.78900 0.79301 0.79938 0.81552 0.81790 0.83323 0.83885 0.84092 0.84285 0.84599 0.84947 0.85312 0.85426 0.86208 0.86929 0.87402 0.88063 0.88299 0.88953 0.89397 0.90766 0.91089 0.92035 0.93299 0.93630 0.93650 0.93891 0.94829 0.95513 0.95814 0.96759 0.97097 0.97426 0.98576 0.99258 0.99351 1.00369 1.01819 1.02540 1.02889 1.03648 1.03899 1.04775 1.05778 1.08397 1.08784 1.09175 1.12453 1.13506 1.14464 1.15061 1.15451 1.16945 1.17692 1.18269 1.18780 1.20071 1.20813 1.21372 1.21505 1.21896 1.23644 1.24718 1.25667 1.26164 1.26803 1.28153 1.29973 1.30892 1.31071 1.32187 1.33319 1.33941 1.34236 1.35134 1.37266 1.38948 1.40057 1.42227 1.42694 1.44351 1.45496 1.46855 1.48373 1.49318 1.50335 1.52452 1.53569 1.54446 1.55447 1.55704 1.56072 1.56422 1.57282 1.58159 1.58613 1.59879 1.60457 1.60629 1.61235 1.62850 1.63269 1.63709 1.64461 1.65861 1.66698 1.67600 1.68352 1.68942 1.70497 1.70976 1.71365 1.72352 1.73051 1.73752 1.75425 1.75469 1.76844 1.77329 1.78063 1.79071 1.79920 1.80809 1.81097 1.82627 1.83378 1.84919 1.85724 1.86006 1.87045 1.87633 1.88374 1.88667 1.89470 1.91023 1.92110 1.93806 1.94899 1.95717 1.96080 1.96806 1.97883 2.01131 2.02073 2.03982 2.05735 2.06603 2.07046 2.08657 2.10050 2.12149 2.12272 2.15019 2.16085 2.16454 2.17394 2.18816 2.19319 2.20452 2.22846 2.24465 2.26189 2.26695 2.27096 2.28399 2.29370 2.29545 2.30302 2.31624 2.32010 2.33712 2.35132 2.35896 2.37291 2.38583 2.41044 2.42288 2.43698 2.44158 2.46074 2.47657 2.48517 2.49353 2.50640 2.52026 2.52640 2.53644 2.54972 2.55479 2.56274 2.56421 2.57342 2.58013 2.58703 2.59085 2.60388 2.60576 2.61086 2.63030 2.63380 2.64174 2.64510 2.65544 2.66689 2.67076 2.68275 2.70360 2.70569 2.71517 2.72736 2.74273 2.75412 2.76532 2.77409 2.78198 2.78408 2.78665 2.80105 2.80750 2.82547 2.83011 2.84240 2.86021 2.87053 2.88330 2.89199 2.90924 2.92849 2.93251 2.93643 2.95116 2.95724 2.97573 2.98164 2.99140 3.03294 3.04787 3.05691 3.06710 3.08217 3.13088 3.14649 3.15825 3.16522 3.18537 3.19168 3.22347 3.25004 3.27874 3.33114 3.34957 3.35306 3.37395 3.37938 3.42085 3.44328 3.45271 3.52511 3.58373 3.60861 3.60989 3.61678 3.63429 3.70976 3.71392 3.77272 3.77846 3.78949 3.81565 3.81701 3.83968 3.84847 3.86363 3.88102 3.95370 3.95990 3.98638 4.00509 4.04206 4.06960 4.08629 4.11906 4.16443 4.21916 4.27632 4.31625 4.49741 4.75150 4.80864 4.81207 4.87138 5.13419 5.15264 5.22058 5.24487 5.29460 5.42447 5.79248 5.81246 9.76336 9.81307 9.86779 23.45294 23.80337 23.84930 23.86120 23.87339 23.88399 23.90568 23.91567 23.95553 23.95795 23.98492 23.99267 24.04516 24.11398 24.17518 25.82095 25.88996 25.96932 26.10886 26.27562 26.43902 26.58673 26.67145 26.79319 35.52083 35.57675 35.67263 49.98173 50.03866 215.75355 215.81285 215.87524 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 Cl Cl Cl O O N N N 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 0.383452 0.488315 0.367389 0.020286 -0.357892 0.287906 0.183367 -0.211945 -0.685457 -0.418964 0.102868 -0.211599 -0.161452 -0.674818 -1.350869 0.008908 -0.134636 0.223080 -0.366148 -0.286410 -0.373624 -0.585332 0.823617 0.196866 0.179000 0.213483 0.209042 0.162116 0.151508 0.209768 0.192921 0.154117 0.149855 0.146478 0.194317 0.198959 0.163571 0.204957 0.202999 -0.00000 -3.98171557e-01 -1.73598949e+00 3.38378784e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0121 -4.4124 8.6007 9.7194 -151.8464 -167.4573 -160.9277 1.5677 -19.9254 7.2367 8.2307 -7.3801 -0.8506 1.5677 -19.9254 7.2367 -41.7105 -59.6436 42.1032 -10.5924 14.1217 64.5041 19.6911 -25.3860 45.2806 -1.9932 -8983.7163 -3479.4400 -1475.2962 86.2895 -116.0099 -23.6305 223.6730 -96.2487 80.1681 -1981.5055 -1808.3147 -891.0209 49.9489 -80.8074 22.6188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2276.9135356 5.808E-9 6.433E-6 3.1775936,-7.52869,4.3510964,11.4604149,-7.7077966,-7.0803606 C01 [X(C15H16Cl3N3O2)] -0.3798101 -3.7746114 0.479868 -0.000000006 0.000003382 -0.000001125 0.000002113 0.000002965 0.000000302 0.000007033 0.000010594 -0.000002069 0.000020710 0.000013368 -0.000006117 -0.000004114 0.000002513 -0.000005677 -0.000000898 0.000010740 -0.000007215 -0.000010941 -0.000016460 0.000006320 -0.000006135 0.000004336 -0.000006069 -0.000001961 -0.000005648 0.000009496 0.000005425 -0.000005775 -0.000008107 0.000009126 -0.000005346 -0.000004827 -0.000022314 -0.000009216 0.000002769 0.000011674 -0.000006637 0.000000693 0.000005007 -0.000001302 -0.000001510 -0.000019276 0.000003924 0.000015314 -0.000006368 -0.000006077 0.000003689 -0.000001317 0.000004943 -0.000000075 -0.000001370 0.000004840 0.000010451 -0.000002595 0.000004958 -0.000009383 -0.000002205 -0.000006812 0.000009187 0.000007440 0.000007601 -0.000004411 -0.000001242 0.000007792 -0.000002629 -0.000000886 0.000006992 0.000008559 0.000000454 -0.000000677 -0.000001830 0.000004116 -0.000001828 -0.000007016 0.000002143 -0.000004431 0.000001057 0.000000323 -0.000006245 0.000002174 -0.000000820 -0.000003579 -0.000001122 -0.000000022 -0.000004750 -0.000001179 0.000002503 0.000001260 0.000001669 0.000006582 0.000001074 -0.000001607 0.000002035 -0.000006573 -0.000003689 0.000002531 -0.000003225 -0.000004508 0.000004403 -0.000005063 -0.000005091 -0.000003735 -0.000001794 0.000003206 -0.000002370 0.000002378 0.000003297 -0.000004757 -0.000005409 0.000002726 -0.000000489 0.000005951 0.000002143 0.000000203 0.000007237 0.000002209 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7471,-.5772,2.194;-.2288,-.0753,-2.3205;5.1846,-.3027,-2.6453;.2476,-.2986,.6005;-3.2248,1.2358,-.7526;-2.6494,-.6222,.4413;-2.2007,1.5494,1.2765;-1.0741,3.2329,2.1787;-3.3069,-1.5025,-.5445;-1.7673,-1.2716,1.421;-4.7769,-1.7486,-.2014;-.3964,-1.5737,.8468;-2.7285,.7068,.2345;-5.4467,-2.6692,-1.2219;1.3817,-.3447,-.1474;-2.5524,1.5821,2.6186;-1.3183,2.5759,1.0685;2.6446,-.4449,.4492;1.334,-.226,-1.5428;-1.8487,2.6247,3.1515;3.8162,-.4321,-.2985;2.4855,-.2122,-2.3212;3.7137,-.3181,-1.6797;-3.216,-1.0544,-1.5343;-2.7582,-2.4459,-.5611;-2.2386,-2.2059,1.7317;-1.6515,-.6551,2.3081;-5.2965,-.7858,-.1659;-4.8415,-2.186,.8011;.1905,-2.1475,1.5704;-.4619,-2.1363,-.0883;-6.4967,-2.8387,-.9675;-5.4123,-2.2353,-2.2266;-4.9512,-3.6452,-1.2619;-3.2694,.8963,3.0381;-.8881,2.7639,.0975;-1.8602,2.9784,4.1711;4.7791,-.5069,.188;2.422,-.1168,-3.3967; Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization prochloraz CONF374 octanol EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7471,-.5772,2.194;-.2288,-.0753,-2.3205;5.1846,-.3027,-2.6453;.2476,-.2986,.6005;-3.2248,1.2358,-.7526;-2.6494,-.6222,.4413;-2.2007,1.5494,1.2765;-1.0741,3.2329,2.1787;-3.3069,-1.5025,-.5445;-1.7673,-1.2716,1.421;-4.7769,-1.7486,-.2014;-.3964,-1.5737,.8468;-2.7285,.7068,.2345;-5.4467,-2.6692,-1.2219;1.3817,-.3447,-.1474;-2.5524,1.5821,2.6186;-1.3183,2.5759,1.0685;2.6446,-.4449,.4492;1.334,-.226,-1.5428;-1.8487,2.6247,3.1515;3.8162,-.4321,-.2985;2.4855,-.2122,-2.3212;3.7137,-.3181,-1.6797;-3.216,-1.0544,-1.5343;-2.7582,-2.4459,-.5611;-2.2386,-2.2059,1.7317;-1.6515,-.6551,2.3081;-5.2965,-.7858,-.1659;-4.8415,-2.186,.8011;.1905,-2.1475,1.5704;-.4619,-2.1363,-.0883;-6.4967,-2.8387,-.9675;-5.4123,-2.2353,-2.2266;-4.9512,-3.6452,-1.2619;-3.2694,.8963,3.0381;-.8881,2.7639,.0975;-1.8602,2.9784,4.1711;4.7791,-.5069,.188;2.422,-.1168,-3.3967; Optimization prochloraz CONF374 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 35 35 35 16 16 14 14 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF374/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7527 1.7522 1.7596 1.4496 1.3593 1.225 1.4761 1.4696 1.3474 1.4403 1.3878 1.3694 1.3129 1.3843 1.5295 1.0904 1.0915 1.5167 1.0916 1.0864 1.5289 1.0947 1.0957 1.0942 1.0932 1.0936 1.0949 1.0953 1.4004 1.4012 1.3661 1.0772 1.0786 1.3899 1.39 1.0793 1.3896 1.0814 1.3898 1.0815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.7447 116.6831 117.3618 124.988 128.3551 124.3827 107.0126 105.6822 111.9785 108.9102 107.5593 110.4772 110.3369 107.4261 112.2211 107.9854 110.9494 109.1216 109.0178 107.4107 111.6062 108.7779 109.0336 110.0834 110.1523 107.0663 106.8974 109.5907 109.508 109.8107 111.8523 109.1431 124.99 118.6081 116.3948 111.0151 111.104 111.2674 107.756 107.7476 107.788 121.3599 121.1121 117.4528 105.3449 122.0273 132.5978 111.4982 121.6276 126.8588 118.8319 119.1398 122.0264 118.6597 119.3066 122.0309 110.4509 121.7306 127.8156 118.2462 120.5227 121.2309 118.2184 120.6023 121.1788 118.9801 118.9954 122.0243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -167.9731 73.0744 -46.6194 -92.9241 90.3097 103.1314 -134.3866 -18.2548 -87.5486 34.9335 151.0652 80.3341 -39.9744 -157.4356 -88.0765 151.615 34.1538 -5.1733 173.8449 163.166 -17.8158 122.4422 -56.6416 -51.0551 129.8611 -174.9504 3.2903 -0.5595 177.6812 175.724 -5.6087 1.0529 179.7202 -1.073 -179.6548 0.701 -178.7249 -179.5856 58.7623 -57.6737 58.8287 -62.8234 -179.2593 -59.8134 178.5345 62.0985 67.0623 -174.128 -52.7954 -173.2903 -54.4806 66.852 -56.259 62.5506 -176.1167 179.9974 -60.1051 60.0016 -59.1088 60.7887 -179.1045 58.7331 178.6306 -61.2627 2.4568 -177.0278 179.337 -0.1476 -2.2456 177.153 -179.134 0.2646 -0.0741 179.3079 -178.0478 1.3342 -179.6031 0.262 -0.12 179.7451 179.2869 -0.4386 -0.1079 -179.8334 -179.8904 0.2887 0.2455 -179.5754 -179.9986 -0.1777 -0.2748 179.5461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00180 0.00244 0.00325 0.00361 0.00495 0.00600 0.00940 0.01049 0.01243 0.01252 0.01620 0.01716 0.01927 0.02011 0.02074 0.02246 0.02360 0.02503 0.02637 0.02812 0.02977 0.03100 0.03621 0.03850 0.04056 0.04323 0.04450 0.04500 0.04547 0.04735 0.04861 0.05258 0.05354 0.06040 0.06078 0.06901 0.07639 0.08342 0.08517 0.09978 0.10048 0.10537 0.10601 0.11421 0.11559 0.11956 0.12088 0.12520 0.13614 0.13670 0.13890 0.14904 0.15609 0.15697 0.15832 0.15913 0.17650 0.18420 0.18793 0.19290 0.20333 0.22024 0.22524 0.22872 0.22944 0.23435 0.23734 0.24082 0.24932 0.25214 0.25450 0.25897 0.26237 0.27577 0.29193 0.30707 0.31279 0.32123 0.32456 0.32850 0.32925 0.33007 0.33153 0.33475 0.33599 0.33934 0.34078 0.34268 0.34675 0.34956 0.35463 0.36358 0.36409 0.36468 0.36901 0.37236 0.37444 0.38703 0.40030 0.40231 0.42898 0.43122 0.45861 0.46074 0.46154 0.47273 0.48823 0.51953 0.56300 0.57225 0.77634 Angle between quadratic step and forces= 74.31 degrees. 1 2 0.00048034 0.00000015 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31216 3.31114 3.32513 2.73928 2.56870 2.31485 2.78939 2.77710 2.54613 2.72180 2.62252 2.58783 2.48110 2.61589 2.89028 2.06053 2.06257 2.86614 2.06279 2.05306 2.88922 2.06862 2.07056 2.06766 2.06588 2.06661 2.06906 2.06973 2.64641 2.64791 2.58159 2.03563 2.03817 2.62661 2.62666 2.03954 2.62604 2.04357 2.62625 2.04377 2.02013 2.03650 2.04835 2.18145 2.24022 2.17089 1.86772 1.84450 1.95439 1.90084 1.87726 1.92819 1.92574 1.87494 1.95863 1.88470 1.93643 1.90453 1.90272 1.87467 1.94790 1.89853 1.90299 1.92132 1.92252 1.86866 1.86571 1.91272 1.91128 1.91656 1.95219 1.90491 2.18149 2.07010 2.03147 1.93758 1.93913 1.94198 1.88070 1.88055 1.88126 2.11813 2.11380 2.04994 1.83862 2.12978 2.31427 1.94601 2.12280 2.21410 2.07401 2.07938 2.12976 2.07100 2.08229 2.12984 1.92773 2.12460 2.23080 2.06379 2.10352 2.11588 2.06330 2.10491 2.11497 2.07659 2.07686 2.12973 -2.93168 1.27539 -0.81366 -1.62183 1.57620 1.79998 -2.34549 -0.31861 -1.52801 0.60970 2.63659 1.40209 -0.69769 -2.74777 -1.53722 2.64618 0.59610 -0.09029 3.03417 2.84778 -0.31094 2.13702 -0.98858 -0.89108 2.26650 -3.05346 0.05743 -0.00976 3.10112 3.06696 -0.09789 0.01838 3.13671 -0.01873 -3.13557 0.01224 -3.11934 -3.13436 1.02560 -1.00660 1.02676 -1.09647 -3.12867 -1.04394 3.11601 1.08382 1.17046 -3.03911 -0.92145 -3.02449 -0.95087 1.16679 -0.98190 1.09171 -3.07382 3.14155 -1.04903 1.04723 -1.03164 1.06096 -3.12596 1.02509 3.11769 -1.06924 0.04288 -3.08972 3.13002 -0.00258 -0.03919 3.09190 -3.12648 0.00462 -0.00129 3.12951 -3.10752 0.02329 -3.13466 0.00457 -0.00209 3.13714 3.12915 -0.00766 -0.00188 -3.13869 -3.13968 0.00504 0.00429 -3.13418 -3.14157 -0.00310 -0.00480 3.13367 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00008 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00008 0.00007 0.00004 0.00014 -0.00013 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00004 -0.00000 -0.00000 -0.00003 0.00002 -0.00005 -0.00003 -0.00001 0.00005 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00023 0.00025 0.00029 -0.00019 -0.00022 -0.00093 -0.00098 -0.00101 -0.00076 -0.00081 -0.00084 0.00037 0.00038 0.00041 0.00019 0.00020 0.00022 -0.00017 -0.00017 0.00000 0.00000 0.00046 0.00046 0.00059 0.00059 0.00007 -0.00003 -0.00005 -0.00015 -0.00007 -0.00007 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00006 0.00008 0.00009 0.00011 0.00013 0.00012 0.00014 0.00016 -0.00009 -0.00014 -0.00010 -0.00009 -0.00014 -0.00010 -0.00016 -0.00021 -0.00018 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00001 -0.00003 0.00002 -0.00000 0.00003 0.00003 0.00000 -0.00000 0.00005 0.00002 0.00016 0.00014 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00008 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00008 0.00007 0.00004 0.00014 -0.00013 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00004 -0.00000 -0.00000 -0.00003 0.00002 -0.00005 -0.00003 -0.00001 0.00005 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00023 0.00025 0.00029 -0.00019 -0.00022 -0.00093 -0.00098 -0.00101 -0.00076 -0.00081 -0.00084 0.00037 0.00038 0.00041 0.00019 0.00020 0.00022 -0.00017 -0.00017 0.00000 0.00000 0.00046 0.00046 0.00059 0.00059 0.00007 -0.00003 -0.00005 -0.00015 -0.00007 -0.00007 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00006 0.00008 0.00009 0.00011 0.00013 0.00012 0.00014 0.00016 -0.00009 -0.00014 -0.00010 -0.00009 -0.00014 -0.00010 -0.00016 -0.00021 -0.00018 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00001 -0.00003 0.00002 -0.00000 0.00003 0.00003 0.00000 -0.00000 0.00005 0.00002 0.00016 0.00014 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00001 -0.00000 0.00000 0.00001 3.31215 3.31113 3.32517 2.73936 2.56866 2.31487 2.78937 2.77710 2.54612 2.72177 2.62254 2.58787 2.48108 2.61591 2.89026 2.06052 2.06259 2.86609 2.06280 2.05306 2.88922 2.06864 2.07057 2.06766 2.06587 2.06662 2.06906 2.06974 2.64642 2.64795 2.58159 2.03563 2.03817 2.62663 2.62666 2.03954 2.62603 2.04357 2.62626 2.04377 2.02011 2.03642 2.04842 2.18149 2.24036 2.17075 1.86770 1.84450 1.95437 1.90083 1.87731 1.92818 1.92579 1.87490 1.95864 1.88470 1.93649 1.90452 1.90271 1.87462 1.94791 1.89851 1.90303 1.92131 1.92252 1.86863 1.86574 1.91267 1.91125 1.91655 1.95224 1.90491 2.18150 2.07006 2.03150 1.93758 1.93914 1.94199 1.88069 1.88054 1.88125 2.11812 2.11383 2.04992 1.83862 2.12983 2.31421 1.94602 2.12281 2.21409 2.07400 2.07938 2.12977 2.07101 2.08228 2.12985 1.92774 2.12460 2.23080 2.06379 2.10351 2.11589 2.06330 2.10490 2.11497 2.07660 2.07686 2.12973 -2.93146 1.27564 -0.81337 -1.62202 1.57598 1.79905 -2.34647 -0.31962 -1.52878 0.60889 2.63574 1.40247 -0.69730 -2.74736 -1.53704 2.64638 0.59632 -0.09046 3.03399 2.84779 -0.31094 2.13748 -0.98812 -0.89049 2.26710 -3.05339 0.05740 -0.00981 3.10097 3.06689 -0.09796 0.01840 3.13674 -0.01872 -3.13556 0.01220 -3.11935 -3.13431 1.02565 -1.00652 1.02685 -1.09637 -3.12854 -1.04382 3.11615 1.08398 1.17037 -3.03925 -0.92156 -3.02458 -0.95101 1.16668 -0.98207 1.09150 -3.07400 3.14154 -1.04904 1.04722 -1.03167 1.06094 -3.12599 1.02502 3.11763 -1.06930 0.04287 -3.08975 3.13004 -0.00258 -0.03916 3.09193 -3.12648 0.00462 -0.00124 3.12954 -3.10736 0.02342 -3.13468 0.00459 -0.00209 3.13719 3.12915 -0.00766 -0.00188 -3.13869 -3.13968 0.00503 0.00425 -3.13422 -3.14157 -0.00310 -0.00479 3.13368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002025 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.578309e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2428.0560210044 39 39 39 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 -0.0490456609 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.430331 0.000000 5.425434 5.427930 0.000000 2.977276 2.968032 5.908413 0.000000 6.901613 3.626722 8.755987 4.030226 0.000000 5.674155 3.712982 8.426226 2.919374 2.282272 0.000000 5.462994 4.412112 8.564666 3.141077 2.294476 2.369657 0.000000 5.396165 5.648143 8.656984 4.087713 4.148040 4.512452 2.217419 0.000000 6.708600 3.829586 8.829382 3.923560 2.747424 1.476083 3.722120 5.901249 0.000000 4.632403 4.218677 8.111872 2.383204 3.624358 1.469579 2.857811 4.620086 2.507325 0.000000 7.982496 5.289219 10.358322 5.290652 3.408765 2.491581 4.438324 6.647637 1.529471 3.452178 0.000000 3.562215 3.507896 6.705047 1.449565 4.295495 2.479091 3.632400 5.033589 3.226680 1.516696 4.507563 0.000000 5.955634 3.658956 8.481095 3.162545 1.224965 1.347354 1.440312 3.591368 2.412950 2.499151 3.227267 3.318768 0.000000 9.120430 5.929711 10.984088 6.431596 4.517335 3.844615 5.880158 8.094353 2.529619 4.740911 1.528909 5.566407 4.572463 0.000000 2.720396 2.718194 4.550087 1.359299 4.907504 4.083319 4.295173 4.923498 4.845683 3.638036 6.316815 2.379214 4.259656 7.292765 0.000000 5.738196 5.704450 9.545791 3.930604 3.455008 3.099850 1.387777 2.259200 4.482061 3.192821 4.898426 4.212684 2.545802 6.418742 5.180746 0.000000 5.266474 4.438593 8.022888 3.306634 2.957511 3.520387 1.369421 1.312944 4.815504 3.889586 5.681176 4.256551 2.485458 7.056945 4.159083 2.216600 0.000000 1.752719 4.008128 4.005973 2.406275 6.222497 5.297045 5.304608 5.508775 6.125877 4.592703 7.563223 3.268054 5.499345 8.556263 1.400418 5.985303 5.021320 0.000000 4.010418 1.752179 4.006013 2.404046 4.852239 4.467869 4.857470 5.622517 4.915722 4.415420 6.439070 3.243621 4.531321 7.214612 1.401215 5.974173 4.658791 2.394551 0.000000 5.682480 6.313261 9.572916 4.410024 4.366320 4.304560 2.189888 1.384270 5.728921 4.264133 6.240407 5.004816 3.600195 7.752314 5.489616 1.366119 2.150012 6.075800 6.347691 0.000000 2.715973 4.536361 2.719677 3.682573 7.250118 6.510642 6.527655 6.594252 7.207296 5.902328 8.693967 4.512367 6.664406 9.573885 2.440819 7.288731 6.105740 1.389940 2.784265 7.303313 0.000000 4.537473 2.717791 2.719980 3.681347 6.096293 5.845295 6.165020 6.692446 6.194643 5.763093 7.719921 4.493959 5.878928 8.376470 2.441595 7.280226 5.807977 2.784791 1.389968 7.535548 2.431196 0.000000 4.000806 4.001696 1.759583 4.148942 7.170583 6.714239 6.870727 7.100701 7.209754 6.369078 8.736298 4.985264 6.798263 9.468406 2.790505 7.832617 6.422533 2.385636 2.385410 7.933551 1.389640 1.389752 0.000000 7.048867 3.240384 8.507039 4.138271 2.419945 2.100238 3.963840 6.062607 1.090387 3.298511 2.166812 3.726905 2.543283 2.771488 4.854489 4.963708 4.853337 6.217193 4.624879 6.112506 7.167113 5.816880 6.970296 0.000000 6.433481 3.887504 8.486694 3.872242 3.716050 2.083802 4.432862 6.526158 1.091467 2.507875 2.165854 2.884545 3.251632 2.777542 4.660927 5.135872 5.472335 5.849327 4.757906 6.349928 6.880912 5.965183 6.903910 1.758713 0.000000 5.265307 4.999975 8.825242 3.331448 4.357701 2.083715 3.783002 5.579967 2.610939 1.091584 3.223195 2.139296 3.311393 4.385246 4.483537 3.903004 4.914448 5.347160 5.235152 5.050006 6.627960 6.535991 7.115635 3.598423 2.363197 0.000000 4.400787 4.876927 8.449444 2.578691 3.926638 2.117004 2.495159 3.932808 3.405163 1.086433 4.154651 2.134153 2.704509 5.560620 3.914900 2.431670 3.476623 4.685797 4.891558 3.392323 6.061415 6.224315 6.693429 4.167888 3.558583 1.755449 0.000000 8.385137 5.552307 10.781153 5.617908 2.953424 2.720683 4.137357 6.282887 2.148365 3.899896 1.094668 5.065260 2.997097 2.164551 6.692701 4.570551 5.352549 7.972166 6.795057 5.875664 9.120522 8.095279 9.148436 2.504602 3.058615 3.868841 4.407137 0.000000 7.881287 5.956231 10.767875 5.431503 4.091057 2.716628 4.599346 6.742087 2.152412 3.266672 1.095693 4.487299 3.626911 2.166191 6.558830 4.768862 5.929589 7.693990 6.890077 6.133901 8.901799 8.205505 9.101407 3.062220 2.502697 2.764299 3.845828 1.761490 0.000000 3.064408 4.428181 6.790854 2.088545 5.339176 3.415594 4.412612 5.560359 4.137642 2.149978 5.288991 1.094157 4.295541 6.312437 2.760396 4.746749 4.983785 3.190340 3.832963 5.425160 4.425058 4.914970 5.130535 4.736931 3.650582 2.435200 2.482826 5.914003 5.090605 0.000000 4.235174 3.047144 6.463966 2.086800 4.409778 2.712616 4.297783 5.860237 2.950229 2.174811 4.333899 1.093214 3.650324 5.139789 2.571403 5.052110 4.927086 3.577718 2.998387 5.923441 4.609865 4.168388 4.824328 3.293491 2.364802 2.544459 3.058065 5.020278 4.469299 1.782358 0.000000 10.027773 6.982342 12.070559 7.375336 5.229987 4.658186 6.538138 8.727354 3.484145 5.525203 2.175490 6.488856 5.311748 1.093605 8.304287 6.925373 7.763895 9.555161 8.275118 8.271565 10.611125 9.455743 10.541040 3.777264 3.781030 5.081092 6.242815 2.509504 2.508710 7.185902 6.138849 0.000000 9.426885 5.616337 10.779849 6.616455 4.359617 4.165698 6.075421 8.253923 2.792743 5.245927 2.177579 5.919689 4.681428 1.094898 7.352261 6.799056 7.124995 8.676415 7.072378 8.077297 9.598741 8.153407 9.341318 2.587943 3.140514 5.073608 6.099457 2.522086 3.081410 6.768767 5.393443 1.767794 0.000000 8.978771 6.013768 10.761942 6.457153 5.202279 4.163779 6.402593 8.612614 2.794549 4.792586 2.179893 5.429856 5.110707 1.095255 7.227744 6.938064 7.571644 8.418189 7.160572 8.271354 9.387214 8.259056 9.291116 3.130044 2.595925 4.288521 5.707245 3.081682 2.529256 6.058192 4.879335 1.767987 1.769486 0.000000 6.251524 6.237290 10.257128 4.442844 3.806124 3.071413 2.161457 3.319267 4.311645 3.093709 4.445504 4.376862 2.861584 5.966675 5.772352 1.077210 3.241436 6.593693 6.590586 2.240258 7.943778 7.941664 8.514459 4.971437 4.938174 3.520278 2.357383 4.147729 4.120235 4.836273 5.181991 6.356899 6.489640 6.476359 0.000000 5.363996 3.787111 7.335194 3.304805 2.918498 3.832243 2.141879 2.141484 4.946136 4.337009 5.964436 4.429214 2.763531 7.213857 3.856802 3.243815 1.078552 4.785443 4.070355 3.204530 5.701044 5.107685 5.816687 4.760358 5.574217 5.403040 4.142343 5.665905 6.373830 5.239636 4.922176 7.998656 7.131695 7.709218 4.219636 0.000000 6.146429 7.357172 10.337272 5.285005 5.398314 5.243954 3.245989 2.156972 6.663937 5.063040 7.069009 5.823740 4.627213 8.593219 6.340562 2.199801 3.175203 6.772397 7.288380 1.079279 7.989435 8.438952 8.727399 7.117164 7.254166 5.741984 4.088650 6.692249 6.849559 6.102777 6.801335 9.041057 8.985006 9.107336 2.757667 4.193501 0.000000 2.856232 5.617725 2.869455 4.555055 8.245284 7.433782 7.357384 7.225629 8.179929 6.705286 9.644248 5.325251 7.605218 10.546598 3.417840 8.001424 6.888958 2.151319 3.865663 7.906835 1.081411 3.412323 2.158446 8.196886 7.818653 7.383680 6.772767 10.085657 9.785291 5.065351 5.495396 11.572235 10.615255 10.326171 8.652792 6.544011 8.490803 0.000000 5.618962 2.861202 2.869023 4.553927 6.380154 6.380012 6.781131 7.384275 6.547885 6.487952 8.043405 5.298373 6.355349 8.553360 3.419290 7.988343 6.416991 3.866297 2.152265 8.284510 3.412054 1.081516 2.158093 6.011177 6.348112 7.237827 7.030465 8.394010 8.640659 5.811571 4.831186 9.635966 8.199603 8.448070 8.650081 5.609271 9.229771 4.307947 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.289,2.1276,1.91;.416,-1.8839,-1.2345;5.7635,-1.169,-.6385;.2154,.4715,.5602;-2.887,-.5051,-1.8196;-2.5605,-.4241,.4377;-2.3618,1.5269,-.8924;-1.5084,3.4055,-1.7046;-2.9555,-1.8391,.5812;-1.9124,.2011,1.599;-4.4594,-1.9927,.8136;-.4402,-.1514,1.6931;-2.6187,.113,-.7966;-4.8577,-3.4604,.9712;1.4914,.0683,.3215;-3.0122,2.5663,-.2423;-1.4776,2.0946,-1.7707;2.586,.7572,.8584;1.7621,-1.0137,-.5267;-2.4719,3.71,-.7585;3.8972,.3938,.5744;3.0606,-1.4058,-.8301;4.1113,-.6904,-.2682;-2.6501,-2.3837,-.3127;-2.3974,-2.2531,1.4228;-2.4221,-.149,2.4985;-2.0162,1.2821,1.5665;-4.9939,-1.5468,-.0312;-4.7424,-1.4267,1.7081;-.0224,.2461,2.6229;-.2776,-1.232,1.6601;-5.9341,-3.5591,1.1368;-4.6035,-4.0362,.0752;-4.3452,-3.922,1.822;-3.7912,2.3896,.4803;-.8406,1.4932,-2.3999;-2.7242,4.7303,-.5134;4.7244,.9457,.9993;3.243,-2.243,-1.49; 0.2927967 0.1262470 0.1073891 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= 626 RedAO= T EigKep= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.10D-07 NBFU= 624 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= 634 634 634 634 634 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91353556307 -2276.91353556308 -0.000000000016 -2276.91353556 2 2.269888011369e+03 -1.022396690548e+04 3.249162317840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.45D+02 6.84D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 4.03D+01 1.44D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 3.48D-01 5.94D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 1.78D-03 3.62D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 6.17D-06 2.54D-04. 106 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 1.53D-08 1.14D-05. 55 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 2.83D-11 4.21D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 4.46D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 749 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.353 6.620 326.222 -17.365 36.878 282.661 377.352 5.626 364.726 -17.890 51.284 330.082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104366.300S 2021-12-10T07:43:50.000 -101.57013 -101.56914 -101.56810 -19.16267 -19.11296 -14.38130 -14.36360 -14.30671 -10.32442 -10.26574 -10.26050 -10.26030 -10.25922 -10.23550 -10.23191 -10.21872 -10.20826 -10.20825 -10.20624 -10.20423 -10.19114 -10.16650 -10.15578 -9.48473 -9.48389 -9.48261 -7.24947 -7.24863 -7.24728 -7.23957 -7.23902 -7.23873 -7.23813 -7.23743 -7.23707 -1.08547 -1.08004 -1.02004 -0.96022 -0.92737 -0.89123 -0.88798 -0.88597 -0.82786 -0.79590 -0.77945 -0.75841 -0.75729 -0.73889 -0.70671 -0.66618 -0.63844 -0.63479 -0.61491 -0.61002 -0.59519 -0.57186 -0.55601 -0.54830 -0.53462 -0.50735 -0.49795 -0.48777 -0.47856 -0.47374 -0.46344 -0.45812 -0.45594 -0.45272 -0.43998 -0.43468 -0.43176 -0.42299 -0.41867 -0.41838 -0.40826 -0.40427 -0.39971 -0.38194 -0.38160 -0.37897 -0.36924 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2.28399 2.29370 2.29545 2.30302 2.31624 2.32010 2.33712 2.35132 2.35896 2.37291 2.38583 2.41044 2.42288 2.43698 2.44158 2.46074 2.47657 2.48517 2.49353 2.50640 2.52026 2.52640 2.53644 2.54972 2.55479 2.56274 2.56421 2.57342 2.58013 2.58703 2.59085 2.60388 2.60576 2.61086 2.63030 2.63380 2.64174 2.64510 2.65544 2.66689 2.67076 2.68275 2.70360 2.70569 2.71517 2.72736 2.74273 2.75412 2.76532 2.77409 2.78198 2.78408 2.78665 2.80105 2.80750 2.82547 2.83011 2.84240 2.86021 2.87053 2.88330 2.89199 2.90924 2.92849 2.93251 2.93643 2.95116 2.95724 2.97573 2.98164 2.99140 3.03294 3.04787 3.05691 3.06710 3.08217 3.13088 3.14649 3.15825 3.16522 3.18537 3.19168 3.22347 3.25004 3.27874 3.33114 3.34957 3.35306 3.37395 3.37938 3.42085 3.44328 3.45271 3.52511 3.58373 3.60861 3.60989 3.61678 3.63429 3.70976 3.71392 3.77272 3.77846 3.78949 3.81565 3.81701 3.83968 3.84847 3.86363 3.88102 3.95370 3.95990 3.98638 4.00509 4.04206 4.06960 4.08629 4.11906 4.16443 4.21916 4.27632 4.31625 4.49741 4.75150 4.80864 4.81207 4.87138 5.13419 5.15264 5.22058 5.24487 5.29460 5.42447 5.79248 5.81246 9.76336 9.81307 9.86779 23.45294 23.80337 23.84930 23.86120 23.87339 23.88399 23.90568 23.91567 23.95553 23.95795 23.98492 23.99267 24.04516 24.11398 24.17518 25.82095 25.88996 25.96932 26.10886 26.27562 26.43902 26.58673 26.67145 26.79319 35.52083 35.57675 35.67263 49.98173 50.03866 215.75355 215.81285 215.87524 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 Cl Cl Cl O O N N N 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 0.383452 0.488315 0.367389 0.020286 -0.357892 0.287906 0.183367 -0.211945 -0.685457 -0.418964 0.102868 -0.211599 -0.161452 -0.674818 -1.350869 0.008908 -0.134636 0.223080 -0.366148 -0.286410 -0.373624 -0.585332 0.823617 0.196866 0.179000 0.213483 0.209042 0.162116 0.151508 0.209768 0.192921 0.154117 0.149855 0.146478 0.194317 0.198959 0.163571 0.204957 0.202999 -0.00000 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C 0.383452 0.488315 0.367389 0.020286 -0.357892 0.287906 0.183367 -0.211945 -0.309590 0.003561 0.416493 0.191090 -0.161452 -0.224368 -1.350869 0.203225 0.064323 0.223080 -0.366148 -0.122839 -0.168667 -0.382333 0.823617 0.00000 -3.98171437e-01 -1.73598922e+00 3.38378787e+00 3.48353383e+02 6.61995466e+00 3.26222031e+02 -1.73651432e+01 3.68782799e+01 2.82660828e+02 -2.0263 0.0006 0.0013 0.0014 6.9400 11.3057 19.9033 27.3722 34.5016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8738 26.6500 34.4602 42.1014 44.3691 59.4134 65.7465 69.3370 93.7135 113.6800 133.2829 143.5024 184.4120 190.6959 195.1875 206.4494 220.1279 231.1870 247.2959 299.2593 301.7710 325.6278 338.8799 371.4015 378.2855 405.5127 434.2551 444.9246 466.3372 521.6020 540.3629 575.5388 583.3814 589.4715 648.6037 667.1570 682.2573 706.1771 755.1173 762.8422 771.2871 773.6301 793.6041 836.0783 841.3942 870.2816 874.2138 878.7984 881.0742 900.8532 913.0004 920.7954 929.3478 991.3015 1021.4918 1040.7314 1049.2599 1084.9189 1094.7823 1103.1856 1121.7283 1126.9427 1138.9214 1145.2061 1207.1607 1229.0073 1232.9451 1259.6129 1274.7645 1282.6430 1287.0994 1299.1569 1304.2867 1322.7899 1336.0922 1350.4338 1380.5509 1394.3606 1408.8626 1409.8631 1413.8596 1424.0209 1456.3903 1474.8136 1477.7062 1484.3113 1487.7945 1493.7649 1501.4233 1510.5372 1513.0724 1540.6227 1583.2202 1605.8280 1690.5843 3016.2656 3022.3053 3039.3308 3053.2990 3068.9122 3079.1764 3082.9786 3085.9590 3090.3378 3117.6994 3153.8034 3214.4831 3215.8833 3240.1549 3258.3614 3272.5511 7.9786 9.3258 7.5807 6.0482 4.7040 6.7835 4.3120 7.4669 1.9002 4.5789 9.4039 5.5218 6.1324 22.9975 8.1673 5.0281 5.0176 3.7693 1.1261 9.3815 3.4145 3.7695 4.7345 16.4565 5.8496 3.7709 8.3411 3.3410 5.3576 4.9015 4.1175 4.1509 4.6800 3.6336 4.1459 3.3788 4.2137 5.0848 1.2168 1.2239 4.7040 8.8226 11.4141 4.1882 1.4523 1.4865 1.7320 1.4065 1.3804 1.7959 3.3408 6.3672 2.3093 2.1933 4.0792 3.1826 2.7213 1.5550 2.6004 2.3533 1.7684 2.1098 3.2259 2.3676 2.5029 1.5426 2.1499 1.6173 2.2816 1.7380 11.6572 1.5086 1.3840 3.6244 1.3083 1.2625 3.1065 1.4077 3.1040 1.2905 1.3527 1.4886 1.9731 1.6126 1.3834 1.1032 1.0413 1.2531 1.5889 1.1348 1.6350 4.3480 8.7850 7.0015 9.3000 1.0359 1.0610 1.0567 1.1008 1.0619 1.1027 1.0728 1.1011 1.1041 1.1064 1.0983 1.0941 1.0939 1.0941 1.0987 1.1060 0.0019 0.0039 0.0053 0.0063 0.0055 0.0141 0.0110 0.0212 0.0098 0.0349 0.0984 0.0670 0.1229 0.4927 0.1833 0.1263 0.1432 0.1187 0.0406 0.4950 0.1832 0.2355 0.3203 1.3374 0.4932 0.3653 0.9267 0.3897 0.6865 0.7857 0.7084 0.8101 0.9384 0.7439 1.0276 0.8861 1.1556 1.4940 0.4088 0.4196 1.6487 3.1111 4.2354 1.7249 0.6058 0.6634 0.7799 0.6400 0.6314 0.8587 1.6408 3.1807 1.1751 1.2698 2.5078 2.0310 1.7652 1.0784 1.8363 1.6874 1.3110 1.5787 2.4654 1.8295 2.1489 1.3728 1.9255 1.5119 2.1845 1.6846 11.3781 1.5002 1.3872 3.7365 1.3760 1.3566 3.4884 1.6125 3.6301 1.5113 1.5931 1.7785 2.4658 2.0666 1.7798 1.4321 1.3580 1.6474 2.1103 1.5256 2.2054 6.0804 12.9740 10.6376 15.6605 5.5527 5.7099 5.7512 6.0463 5.8925 6.1599 6.0075 6.1783 6.2124 6.3363 6.4364 6.6606 6.6651 6.7674 6.8727 6.9789 0.4118 0.2834 0.7494 0.7718 3.6714 0.4668 1.2111 1.0872 0.7340 6.3411 2.6110 3.3145 3.6427 0.0728 2.1474 0.0070 7.0357 3.2595 0.3352 3.4765 3.8400 1.6262 1.0131 3.5647 13.6640 3.6524 10.6833 7.0268 1.8028 0.0352 15.0362 0.5395 18.4010 18.3302 3.1621 69.2973 6.8786 46.4297 83.0371 15.9059 56.5461 54.5849 136.5721 65.1076 40.1568 54.5983 6.8028 0.9328 0.6890 8.7459 6.4803 9.7462 12.7739 13.6620 215.8233 13.0406 12.4315 41.9987 46.4511 29.0906 22.8632 2.8942 19.6314 41.0948 3.5355 8.4910 90.4913 168.3010 165.6721 34.6833 5.4317 119.3249 4.1743 80.9290 4.1339 41.2054 16.3192 56.2812 52.6489 4.4129 53.9547 145.9336 340.9448 137.5214 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Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7471,-.5772,2.194;-.2288,-.0753,-2.3205;5.1846,-.3027,-2.6453;.2476,-.2986,.6005;-3.2248,1.2358,-.7526;-2.6494,-.6222,.4413;-2.2007,1.5494,1.2765;-1.0741,3.2329,2.1787;-3.3069,-1.5025,-.5445;-1.7673,-1.2716,1.421;-4.7769,-1.7486,-.2014;-.3964,-1.5737,.8468;-2.7285,.7068,.2345;-5.4467,-2.6692,-1.2219;1.3817,-.3447,-.1474;-2.5524,1.5821,2.6186;-1.3183,2.5759,1.0685;2.6446,-.4449,.4492;1.334,-.226,-1.5428;-1.8487,2.6247,3.1515;3.8162,-.4321,-.2985;2.4855,-.2122,-2.3212;3.7137,-.3181,-1.6797;-3.216,-1.0544,-1.5343;-2.7582,-2.4459,-.5611;-2.2386,-2.2059,1.7317;-1.6515,-.6551,2.3081;-5.2965,-.7858,-.1659;-4.8415,-2.186,.8011;.1905,-2.1475,1.5704;-.4619,-2.1363,-.0883;-6.4967,-2.8387,-.9675;-5.4123,-2.2353,-2.2266;-4.9512,-3.6452,-1.2619;-3.2694,.8963,3.0381;-.8881,2.7639,.0975;-1.8602,2.9784,4.1711;4.7791,-.5069,.188;2.422,-.1168,-3.3967; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF374/op #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 prochloraz CONF374 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 35 35 35 16 16 14 14 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 649 A 626 A 626 1007 649 97 97 2428.0560210044 39 39 39 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 -0.0490456609 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.430331 0.000000 5.425434 5.427930 0.000000 2.977276 2.968032 5.908413 0.000000 6.901613 3.626722 8.755987 4.030226 0.000000 5.674155 3.712982 8.426226 2.919374 2.282272 0.000000 5.462994 4.412112 8.564666 3.141077 2.294476 2.369657 0.000000 5.396165 5.648143 8.656984 4.087713 4.148040 4.512452 2.217419 0.000000 6.708600 3.829586 8.829382 3.923560 2.747424 1.476083 3.722120 5.901249 0.000000 4.632403 4.218677 8.111872 2.383204 3.624358 1.469579 2.857811 4.620086 2.507325 0.000000 7.982496 5.289219 10.358322 5.290652 3.408765 2.491581 4.438324 6.647637 1.529471 3.452178 0.000000 3.562215 3.507896 6.705047 1.449565 4.295495 2.479091 3.632400 5.033589 3.226680 1.516696 4.507563 0.000000 5.955634 3.658956 8.481095 3.162545 1.224965 1.347354 1.440312 3.591368 2.412950 2.499151 3.227267 3.318768 0.000000 9.120430 5.929711 10.984088 6.431596 4.517335 3.844615 5.880158 8.094353 2.529619 4.740911 1.528909 5.566407 4.572463 0.000000 2.720396 2.718194 4.550087 1.359299 4.907504 4.083319 4.295173 4.923498 4.845683 3.638036 6.316815 2.379214 4.259656 7.292765 0.000000 5.738196 5.704450 9.545791 3.930604 3.455008 3.099850 1.387777 2.259200 4.482061 3.192821 4.898426 4.212684 2.545802 6.418742 5.180746 0.000000 5.266474 4.438593 8.022888 3.306634 2.957511 3.520387 1.369421 1.312944 4.815504 3.889586 5.681176 4.256551 2.485458 7.056945 4.159083 2.216600 0.000000 1.752719 4.008128 4.005973 2.406275 6.222497 5.297045 5.304608 5.508775 6.125877 4.592703 7.563223 3.268054 5.499345 8.556263 1.400418 5.985303 5.021320 0.000000 4.010418 1.752179 4.006013 2.404046 4.852239 4.467869 4.857470 5.622517 4.915722 4.415420 6.439070 3.243621 4.531321 7.214612 1.401215 5.974173 4.658791 2.394551 0.000000 5.682480 6.313261 9.572916 4.410024 4.366320 4.304560 2.189888 1.384270 5.728921 4.264133 6.240407 5.004816 3.600195 7.752314 5.489616 1.366119 2.150012 6.075800 6.347691 0.000000 2.715973 4.536361 2.719677 3.682573 7.250118 6.510642 6.527655 6.594252 7.207296 5.902328 8.693967 4.512367 6.664406 9.573885 2.440819 7.288731 6.105740 1.389940 2.784265 7.303313 0.000000 4.537473 2.717791 2.719980 3.681347 6.096293 5.845295 6.165020 6.692446 6.194643 5.763093 7.719921 4.493959 5.878928 8.376470 2.441595 7.280226 5.807977 2.784791 1.389968 7.535548 2.431196 0.000000 4.000806 4.001696 1.759583 4.148942 7.170583 6.714239 6.870727 7.100701 7.209754 6.369078 8.736298 4.985264 6.798263 9.468406 2.790505 7.832617 6.422533 2.385636 2.385410 7.933551 1.389640 1.389752 0.000000 7.048867 3.240384 8.507039 4.138271 2.419945 2.100238 3.963840 6.062607 1.090387 3.298511 2.166812 3.726905 2.543283 2.771488 4.854489 4.963708 4.853337 6.217193 4.624879 6.112506 7.167113 5.816880 6.970296 0.000000 6.433481 3.887504 8.486694 3.872242 3.716050 2.083802 4.432862 6.526158 1.091467 2.507875 2.165854 2.884545 3.251632 2.777542 4.660927 5.135872 5.472335 5.849327 4.757906 6.349928 6.880912 5.965183 6.903910 1.758713 0.000000 5.265307 4.999975 8.825242 3.331448 4.357701 2.083715 3.783002 5.579967 2.610939 1.091584 3.223195 2.139296 3.311393 4.385246 4.483537 3.903004 4.914448 5.347160 5.235152 5.050006 6.627960 6.535991 7.115635 3.598423 2.363197 0.000000 4.400787 4.876927 8.449444 2.578691 3.926638 2.117004 2.495159 3.932808 3.405163 1.086433 4.154651 2.134153 2.704509 5.560620 3.914900 2.431670 3.476623 4.685797 4.891558 3.392323 6.061415 6.224315 6.693429 4.167888 3.558583 1.755449 0.000000 8.385137 5.552307 10.781153 5.617908 2.953424 2.720683 4.137357 6.282887 2.148365 3.899896 1.094668 5.065260 2.997097 2.164551 6.692701 4.570551 5.352549 7.972166 6.795057 5.875664 9.120522 8.095279 9.148436 2.504602 3.058615 3.868841 4.407137 0.000000 7.881287 5.956231 10.767875 5.431503 4.091057 2.716628 4.599346 6.742087 2.152412 3.266672 1.095693 4.487299 3.626911 2.166191 6.558830 4.768862 5.929589 7.693990 6.890077 6.133901 8.901799 8.205505 9.101407 3.062220 2.502697 2.764299 3.845828 1.761490 0.000000 3.064408 4.428181 6.790854 2.088545 5.339176 3.415594 4.412612 5.560359 4.137642 2.149978 5.288991 1.094157 4.295541 6.312437 2.760396 4.746749 4.983785 3.190340 3.832963 5.425160 4.425058 4.914970 5.130535 4.736931 3.650582 2.435200 2.482826 5.914003 5.090605 0.000000 4.235174 3.047144 6.463966 2.086800 4.409778 2.712616 4.297783 5.860237 2.950229 2.174811 4.333899 1.093214 3.650324 5.139789 2.571403 5.052110 4.927086 3.577718 2.998387 5.923441 4.609865 4.168388 4.824328 3.293491 2.364802 2.544459 3.058065 5.020278 4.469299 1.782358 0.000000 10.027773 6.982342 12.070559 7.375336 5.229987 4.658186 6.538138 8.727354 3.484145 5.525203 2.175490 6.488856 5.311748 1.093605 8.304287 6.925373 7.763895 9.555161 8.275118 8.271565 10.611125 9.455743 10.541040 3.777264 3.781030 5.081092 6.242815 2.509504 2.508710 7.185902 6.138849 0.000000 9.426885 5.616337 10.779849 6.616455 4.359617 4.165698 6.075421 8.253923 2.792743 5.245927 2.177579 5.919689 4.681428 1.094898 7.352261 6.799056 7.124995 8.676415 7.072378 8.077297 9.598741 8.153407 9.341318 2.587943 3.140514 5.073608 6.099457 2.522086 3.081410 6.768767 5.393443 1.767794 0.000000 8.978771 6.013768 10.761942 6.457153 5.202279 4.163779 6.402593 8.612614 2.794549 4.792586 2.179893 5.429856 5.110707 1.095255 7.227744 6.938064 7.571644 8.418189 7.160572 8.271354 9.387214 8.259056 9.291116 3.130044 2.595925 4.288521 5.707245 3.081682 2.529256 6.058192 4.879335 1.767987 1.769486 0.000000 6.251524 6.237290 10.257128 4.442844 3.806124 3.071413 2.161457 3.319267 4.311645 3.093709 4.445504 4.376862 2.861584 5.966675 5.772352 1.077210 3.241436 6.593693 6.590586 2.240258 7.943778 7.941664 8.514459 4.971437 4.938174 3.520278 2.357383 4.147729 4.120235 4.836273 5.181991 6.356899 6.489640 6.476359 0.000000 5.363996 3.787111 7.335194 3.304805 2.918498 3.832243 2.141879 2.141484 4.946136 4.337009 5.964436 4.429214 2.763531 7.213857 3.856802 3.243815 1.078552 4.785443 4.070355 3.204530 5.701044 5.107685 5.816687 4.760358 5.574217 5.403040 4.142343 5.665905 6.373830 5.239636 4.922176 7.998656 7.131695 7.709218 4.219636 0.000000 6.146429 7.357172 10.337272 5.285005 5.398314 5.243954 3.245989 2.156972 6.663937 5.063040 7.069009 5.823740 4.627213 8.593219 6.340562 2.199801 3.175203 6.772397 7.288380 1.079279 7.989435 8.438952 8.727399 7.117164 7.254166 5.741984 4.088650 6.692249 6.849559 6.102777 6.801335 9.041057 8.985006 9.107336 2.757667 4.193501 0.000000 2.856232 5.617725 2.869455 4.555055 8.245284 7.433782 7.357384 7.225629 8.179929 6.705286 9.644248 5.325251 7.605218 10.546598 3.417840 8.001424 6.888958 2.151319 3.865663 7.906835 1.081411 3.412323 2.158446 8.196886 7.818653 7.383680 6.772767 10.085657 9.785291 5.065351 5.495396 11.572235 10.615255 10.326171 8.652792 6.544011 8.490803 0.000000 5.618962 2.861202 2.869023 4.553927 6.380154 6.380012 6.781131 7.384275 6.547885 6.487952 8.043405 5.298373 6.355349 8.553360 3.419290 7.988343 6.416991 3.866297 2.152265 8.284510 3.412054 1.081516 2.158093 6.011177 6.348112 7.237827 7.030465 8.394010 8.640659 5.811571 4.831186 9.635966 8.199603 8.448070 8.650081 5.609271 9.229771 4.307947 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.289,2.1276,1.91;.416,-1.8839,-1.2345;5.7635,-1.169,-.6385;.2154,.4715,.5602;-2.887,-.5051,-1.8196;-2.5605,-.4241,.4377;-2.3618,1.5269,-.8924;-1.5084,3.4055,-1.7046;-2.9555,-1.8391,.5812;-1.9124,.2011,1.599;-4.4594,-1.9927,.8136;-.4402,-.1514,1.6931;-2.6187,.113,-.7966;-4.8577,-3.4604,.9712;1.4914,.0683,.3215;-3.0122,2.5663,-.2423;-1.4776,2.0946,-1.7707;2.586,.7572,.8584;1.7621,-1.0137,-.5267;-2.4719,3.71,-.7585;3.8972,.3938,.5744;3.0606,-1.4058,-.8301;4.1113,-.6904,-.2682;-2.6501,-2.3837,-.3127;-2.3974,-2.2531,1.4228;-2.4221,-.149,2.4985;-2.0162,1.2821,1.5665;-4.9939,-1.5468,-.0312;-4.7424,-1.4267,1.7081;-.0224,.2461,2.6229;-.2776,-1.232,1.6601;-5.9341,-3.5591,1.1368;-4.6035,-4.0362,.0752;-4.3452,-3.922,1.822;-3.7912,2.3896,.4803;-.8406,1.4932,-2.3999;-2.7242,4.7303,-.5134;4.7244,.9457,.9993;3.243,-2.243,-1.49; 0.2927967 0.1262470 0.1073891 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= 626 RedAO= T EigKep= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.10D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91353556297 -2276.91353556317 -0.000000000194 -2276.91353556 2 2.269888011290e+03 -1.022396690512e+04 3.249162317554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.45049 0.45299 0.46127 0.46655 0.46897 0.47183 0.47553 0.48266 0.48667 0.48968 0.49537 0.50682 0.51475 0.51774 0.52343 0.53117 0.53558 0.53674 0.55173 0.55600 0.55717 0.56587 0.58181 0.58654 0.59363 0.59934 0.60347 0.60871 0.61402 0.61732 0.62648 0.62734 0.63417 0.64134 0.64448 0.65166 0.65786 0.65914 0.66518 0.66895 0.67284 0.67674 0.67800 0.68287 0.68893 0.70115 0.70250 0.70808 0.71399 0.71476 0.72001 0.72674 0.72945 0.73391 0.73937 0.74727 0.74939 0.76663 0.76893 0.77288 0.77773 0.78900 0.79301 0.79938 0.81552 0.81790 0.83323 0.83885 0.84092 0.84285 0.84599 0.84947 0.85312 0.85426 0.86208 0.86929 0.87402 0.88063 0.88299 0.88953 0.89397 0.90766 0.91089 0.92035 0.93299 0.93630 0.93650 0.93891 0.94829 0.95513 0.95814 0.96759 0.97097 0.97426 0.98576 0.99258 0.99351 1.00369 1.01819 1.02540 1.02889 1.03648 1.03899 1.04775 1.05778 1.08397 1.08784 1.09175 1.12453 1.13506 1.14464 1.15061 1.15451 1.16945 1.17692 1.18269 1.18780 1.20071 1.20813 1.21372 1.21505 1.21896 1.23644 1.24718 1.25667 1.26164 1.26803 1.28153 1.29973 1.30892 1.31071 1.32187 1.33319 1.33941 1.34236 1.35134 1.37266 1.38948 1.40057 1.42227 1.42694 1.44351 1.45496 1.46855 1.48373 1.49318 1.50335 1.52452 1.53569 1.54446 1.55447 1.55704 1.56072 1.56422 1.57282 1.58159 1.58613 1.59879 1.60457 1.60629 1.61235 1.62850 1.63269 1.63709 1.64461 1.65861 1.66698 1.67600 1.68352 1.68942 1.70497 1.70976 1.71365 1.72352 1.73051 1.73752 1.75425 1.75469 1.76844 1.77329 1.78063 1.79071 1.79920 1.80809 1.81097 1.82627 1.83378 1.84919 1.85724 1.86006 1.87045 1.87633 1.88374 1.88667 1.89470 1.91023 1.92110 1.93806 1.94899 1.95717 1.96080 1.96806 1.97883 2.01131 2.02073 2.03982 2.05735 2.06603 2.07046 2.08657 2.10050 2.12149 2.12272 2.15019 2.16085 2.16454 2.17394 2.18816 2.19319 2.20452 2.22846 2.24465 2.26189 2.26695 2.27096 2.28399 2.29370 2.29545 2.30302 2.31624 2.32010 2.33712 2.35132 2.35896 2.37291 2.38583 2.41044 2.42288 2.43698 2.44158 2.46074 2.47657 2.48517 2.49353 2.50640 2.52026 2.52640 2.53644 2.54972 2.55479 2.56274 2.56421 2.57342 2.58013 2.58703 2.59085 2.60388 2.60576 2.61086 2.63030 2.63380 2.64174 2.64510 2.65544 2.66689 2.67076 2.68275 2.70360 2.70569 2.71517 2.72736 2.74273 2.75412 2.76532 2.77409 2.78198 2.78408 2.78665 2.80105 2.80750 2.82547 2.83011 2.84240 2.86021 2.87053 2.88330 2.89199 2.90924 2.92849 2.93251 2.93643 2.95116 2.95724 2.97573 2.98164 2.99140 3.03294 3.04787 3.05691 3.06710 3.08217 3.13088 3.14649 3.15825 3.16522 3.18537 3.19168 3.22347 3.25004 3.27874 3.33114 3.34957 3.35306 3.37395 3.37938 3.42085 3.44328 3.45271 3.52511 3.58373 3.60861 3.60989 3.61678 3.63429 3.70976 3.71392 3.77272 3.77846 3.78949 3.81565 3.81701 3.83968 3.84847 3.86363 3.88102 3.95370 3.95990 3.98638 4.00509 4.04206 4.06960 4.08629 4.11906 4.16443 4.21916 4.27632 4.31625 4.49741 4.75150 4.80864 4.81207 4.87138 5.13419 5.15264 5.22058 5.24487 5.29460 5.42447 5.79248 5.81246 9.76336 9.81307 9.86779 23.45294 23.80337 23.84930 23.86120 23.87339 23.88399 23.90568 23.91567 23.95553 23.95795 23.98492 23.99267 24.04516 24.11398 24.17518 25.82095 25.88996 25.96932 26.10886 26.27562 26.43902 26.58673 26.67145 26.79319 35.52083 35.57675 35.67263 49.98173 50.03866 215.75355 215.81285 215.87524 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 Cl Cl Cl O O N N N 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 0.383452 0.488315 0.367389 0.020286 -0.357892 0.287906 0.183367 -0.211945 -0.685457 -0.418964 0.102868 -0.211599 -0.161452 -0.674818 -1.350869 0.008908 -0.134636 0.223080 -0.366148 -0.286410 -0.373624 -0.585332 0.823617 0.196866 0.179000 0.213483 0.209042 0.162116 0.151508 0.209768 0.192921 0.154117 0.149855 0.146478 0.194317 0.198959 0.163571 0.204957 0.202999 0.00000 -1.0121 -4.4124 8.6007 9.7194 -151.8464 -167.4573 -160.9277 1.5677 -19.9254 7.2367 8.2307 -7.3801 -0.8506 1.5677 -19.9254 7.2367 -41.7105 -59.6436 42.1032 -10.5924 14.1217 64.5041 19.6911 -25.3860 45.2806 -1.9932 -8983.7163 -3479.4400 -1475.2962 86.2895 -116.0099 -23.6305 223.6730 -96.2487 80.1682 -1981.5055 -1808.3147 -891.0209 49.9489 -80.8074 22.6188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 PAULAPLA 2021-12-10T00:00:00.000 0 Wavefunction prochlorazCONF374 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9135356 RMSD=4.174e-10 Dipole=-0.37981,-3.7746113,0.4798681 Quadrupole=3.1775945,-7.5286911,4.3510965,11.4604139,-7.7077963,-7.0803604 PG=C01 [X(C15H16Cl3N3O2)] 0 2.7470681995 -0.5772042139 2.1939532707 0 -0.2288361761 -0.075265048 -2.320527886 0 5.1845907848 -0.3027390185 -2.6453116666 0 0.2475781769 -0.2986417263 0.6004905118 0 -3.2247972053 1.2357999555 -0.7525875632 0 -2.6494351507 -0.622245072 0.441310034 0 -2.2006603417 1.5494491332 1.2765471803 0 -1.0741265198 3.232892307 2.1787052251 0 -3.306874587 -1.5024997636 -0.5444613141 0 -1.7672984956 -1.2716168665 1.4210102689 0 -4.7769125591 -1.7486279729 -0.2014007434 0 -0.3964044952 -1.5737368707 0.8467802403 0 -2.7284664701 0.7067956677 0.2345036548 0 -5.4466764086 -2.669235115 -1.2219204559 0 1.3816692139 -0.3446636482 -0.1474485538 0 -2.5523770965 1.5820633386 2.6186191535 0 -1.3183183405 2.5758567204 1.0685265417 0 2.6446354273 -0.4449271718 0.4492371375 0 1.3340395187 -0.2259687745 -1.542814899 0 -1.8487167977 2.6247350727 3.1515148917 0 3.8162416506 -0.4320667568 -0.2984973938 0 2.4855047624 -0.2121538846 -2.3212415718 0 3.7137393004 -0.3180717682 -1.6796554438 0 -3.216034599 -1.0543761516 -1.5343484866 0 -2.7581501018 -2.4458580185 -0.5611117938 0 -2.23863715 -2.2058741033 1.7317493612 0 -1.6515477258 -0.6551432929 2.3080838436 0 -5.2964546761 -0.7857614491 -0.1658706053 0 -4.8414962106 -2.186047563 0.8011145442 0 0.1905060575 -2.1474613685 1.5703516297 0 -0.4618703811 -2.1363039298 -0.0882868458 0 -6.4966967436 -2.8386621451 -0.967510258 0 -5.4123490494 -2.2352654204 -2.2265562459 0 -4.951172995 -3.645176056 -1.2619058401 0 -3.269393998 0.8962769415 3.0381005305 0 -0.8881327031 2.7638588037 0.0975114833 0 -1.8602197362 2.9783841657 4.1711434195 0 4.7791346542 -0.5069162574 0.1880057671 0 2.4219524887 -0.1167620328 -3.3966665369 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7471,-.5772,2.194;-.2288,-.0753,-2.3205;5.1846,-.3027,-2.6453;.2476,-.2986,.6005;-3.2248,1.2358,-.7526;-2.6494,-.6222,.4413;-2.2007,1.5494,1.2765;-1.0741,3.2329,2.1787;-3.3069,-1.5025,-.5445;-1.7673,-1.2716,1.421;-4.7769,-1.7486,-.2014;-.3964,-1.5737,.8468;-2.7285,.7068,.2345;-5.4467,-2.6692,-1.2219;1.3817,-.3447,-.1474;-2.5524,1.5821,2.6186;-1.3183,2.5759,1.0685;2.6446,-.4449,.4492;1.334,-.226,-1.5428;-1.8487,2.6247,3.1515;3.8162,-.4321,-.2985;2.4855,-.2122,-2.3212;3.7137,-.3181,-1.6797;-3.216,-1.0544,-1.5343;-2.7582,-2.4459,-.5611;-2.2386,-2.2059,1.7317;-1.6515,-.6551,2.3081;-5.2965,-.7858,-.1659;-4.8415,-2.186,.8011;.1905,-2.1475,1.5704;-.4619,-2.1363,-.0883;-6.4967,-2.8387,-.9675;-5.4123,-2.2353,-2.2266;-4.9512,-3.6452,-1.2619;-3.2694,.8963,3.0381;-.8881,2.7639,.0975;-1.8602,2.9784,4.1711;4.7791,-.5069,.188;2.422,-.1168,-3.3967; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF374/op #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 prochloraz CONF374 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 35 35 35 16 16 14 14 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 649 A 626 A 626 1007 649 97 97 2428.0560210044 39 39 39 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 -0.0490456609 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.430331 0.000000 5.425434 5.427930 0.000000 2.977276 2.968032 5.908413 0.000000 6.901613 3.626722 8.755987 4.030226 0.000000 5.674155 3.712982 8.426226 2.919374 2.282272 0.000000 5.462994 4.412112 8.564666 3.141077 2.294476 2.369657 0.000000 5.396165 5.648143 8.656984 4.087713 4.148040 4.512452 2.217419 0.000000 6.708600 3.829586 8.829382 3.923560 2.747424 1.476083 3.722120 5.901249 0.000000 4.632403 4.218677 8.111872 2.383204 3.624358 1.469579 2.857811 4.620086 2.507325 0.000000 7.982496 5.289219 10.358322 5.290652 3.408765 2.491581 4.438324 6.647637 1.529471 3.452178 0.000000 3.562215 3.507896 6.705047 1.449565 4.295495 2.479091 3.632400 5.033589 3.226680 1.516696 4.507563 0.000000 5.955634 3.658956 8.481095 3.162545 1.224965 1.347354 1.440312 3.591368 2.412950 2.499151 3.227267 3.318768 0.000000 9.120430 5.929711 10.984088 6.431596 4.517335 3.844615 5.880158 8.094353 2.529619 4.740911 1.528909 5.566407 4.572463 0.000000 2.720396 2.718194 4.550087 1.359299 4.907504 4.083319 4.295173 4.923498 4.845683 3.638036 6.316815 2.379214 4.259656 7.292765 0.000000 5.738196 5.704450 9.545791 3.930604 3.455008 3.099850 1.387777 2.259200 4.482061 3.192821 4.898426 4.212684 2.545802 6.418742 5.180746 0.000000 5.266474 4.438593 8.022888 3.306634 2.957511 3.520387 1.369421 1.312944 4.815504 3.889586 5.681176 4.256551 2.485458 7.056945 4.159083 2.216600 0.000000 1.752719 4.008128 4.005973 2.406275 6.222497 5.297045 5.304608 5.508775 6.125877 4.592703 7.563223 3.268054 5.499345 8.556263 1.400418 5.985303 5.021320 0.000000 4.010418 1.752179 4.006013 2.404046 4.852239 4.467869 4.857470 5.622517 4.915722 4.415420 6.439070 3.243621 4.531321 7.214612 1.401215 5.974173 4.658791 2.394551 0.000000 5.682480 6.313261 9.572916 4.410024 4.366320 4.304560 2.189888 1.384270 5.728921 4.264133 6.240407 5.004816 3.600195 7.752314 5.489616 1.366119 2.150012 6.075800 6.347691 0.000000 2.715973 4.536361 2.719677 3.682573 7.250118 6.510642 6.527655 6.594252 7.207296 5.902328 8.693967 4.512367 6.664406 9.573885 2.440819 7.288731 6.105740 1.389940 2.784265 7.303313 0.000000 4.537473 2.717791 2.719980 3.681347 6.096293 5.845295 6.165020 6.692446 6.194643 5.763093 7.719921 4.493959 5.878928 8.376470 2.441595 7.280226 5.807977 2.784791 1.389968 7.535548 2.431196 0.000000 4.000806 4.001696 1.759583 4.148942 7.170583 6.714239 6.870727 7.100701 7.209754 6.369078 8.736298 4.985264 6.798263 9.468406 2.790505 7.832617 6.422533 2.385636 2.385410 7.933551 1.389640 1.389752 0.000000 7.048867 3.240384 8.507039 4.138271 2.419945 2.100238 3.963840 6.062607 1.090387 3.298511 2.166812 3.726905 2.543283 2.771488 4.854489 4.963708 4.853337 6.217193 4.624879 6.112506 7.167113 5.816880 6.970296 0.000000 6.433481 3.887504 8.486694 3.872242 3.716050 2.083802 4.432862 6.526158 1.091467 2.507875 2.165854 2.884545 3.251632 2.777542 4.660927 5.135872 5.472335 5.849327 4.757906 6.349928 6.880912 5.965183 6.903910 1.758713 0.000000 5.265307 4.999975 8.825242 3.331448 4.357701 2.083715 3.783002 5.579967 2.610939 1.091584 3.223195 2.139296 3.311393 4.385246 4.483537 3.903004 4.914448 5.347160 5.235152 5.050006 6.627960 6.535991 7.115635 3.598423 2.363197 0.000000 4.400787 4.876927 8.449444 2.578691 3.926638 2.117004 2.495159 3.932808 3.405163 1.086433 4.154651 2.134153 2.704509 5.560620 3.914900 2.431670 3.476623 4.685797 4.891558 3.392323 6.061415 6.224315 6.693429 4.167888 3.558583 1.755449 0.000000 8.385137 5.552307 10.781153 5.617908 2.953424 2.720683 4.137357 6.282887 2.148365 3.899896 1.094668 5.065260 2.997097 2.164551 6.692701 4.570551 5.352549 7.972166 6.795057 5.875664 9.120522 8.095279 9.148436 2.504602 3.058615 3.868841 4.407137 0.000000 7.881287 5.956231 10.767875 5.431503 4.091057 2.716628 4.599346 6.742087 2.152412 3.266672 1.095693 4.487299 3.626911 2.166191 6.558830 4.768862 5.929589 7.693990 6.890077 6.133901 8.901799 8.205505 9.101407 3.062220 2.502697 2.764299 3.845828 1.761490 0.000000 3.064408 4.428181 6.790854 2.088545 5.339176 3.415594 4.412612 5.560359 4.137642 2.149978 5.288991 1.094157 4.295541 6.312437 2.760396 4.746749 4.983785 3.190340 3.832963 5.425160 4.425058 4.914970 5.130535 4.736931 3.650582 2.435200 2.482826 5.914003 5.090605 0.000000 4.235174 3.047144 6.463966 2.086800 4.409778 2.712616 4.297783 5.860237 2.950229 2.174811 4.333899 1.093214 3.650324 5.139789 2.571403 5.052110 4.927086 3.577718 2.998387 5.923441 4.609865 4.168388 4.824328 3.293491 2.364802 2.544459 3.058065 5.020278 4.469299 1.782358 0.000000 10.027773 6.982342 12.070559 7.375336 5.229987 4.658186 6.538138 8.727354 3.484145 5.525203 2.175490 6.488856 5.311748 1.093605 8.304287 6.925373 7.763895 9.555161 8.275118 8.271565 10.611125 9.455743 10.541040 3.777264 3.781030 5.081092 6.242815 2.509504 2.508710 7.185902 6.138849 0.000000 9.426885 5.616337 10.779849 6.616455 4.359617 4.165698 6.075421 8.253923 2.792743 5.245927 2.177579 5.919689 4.681428 1.094898 7.352261 6.799056 7.124995 8.676415 7.072378 8.077297 9.598741 8.153407 9.341318 2.587943 3.140514 5.073608 6.099457 2.522086 3.081410 6.768767 5.393443 1.767794 0.000000 8.978771 6.013768 10.761942 6.457153 5.202279 4.163779 6.402593 8.612614 2.794549 4.792586 2.179893 5.429856 5.110707 1.095255 7.227744 6.938064 7.571644 8.418189 7.160572 8.271354 9.387214 8.259056 9.291116 3.130044 2.595925 4.288521 5.707245 3.081682 2.529256 6.058192 4.879335 1.767987 1.769486 0.000000 6.251524 6.237290 10.257128 4.442844 3.806124 3.071413 2.161457 3.319267 4.311645 3.093709 4.445504 4.376862 2.861584 5.966675 5.772352 1.077210 3.241436 6.593693 6.590586 2.240258 7.943778 7.941664 8.514459 4.971437 4.938174 3.520278 2.357383 4.147729 4.120235 4.836273 5.181991 6.356899 6.489640 6.476359 0.000000 5.363996 3.787111 7.335194 3.304805 2.918498 3.832243 2.141879 2.141484 4.946136 4.337009 5.964436 4.429214 2.763531 7.213857 3.856802 3.243815 1.078552 4.785443 4.070355 3.204530 5.701044 5.107685 5.816687 4.760358 5.574217 5.403040 4.142343 5.665905 6.373830 5.239636 4.922176 7.998656 7.131695 7.709218 4.219636 0.000000 6.146429 7.357172 10.337272 5.285005 5.398314 5.243954 3.245989 2.156972 6.663937 5.063040 7.069009 5.823740 4.627213 8.593219 6.340562 2.199801 3.175203 6.772397 7.288380 1.079279 7.989435 8.438952 8.727399 7.117164 7.254166 5.741984 4.088650 6.692249 6.849559 6.102777 6.801335 9.041057 8.985006 9.107336 2.757667 4.193501 0.000000 2.856232 5.617725 2.869455 4.555055 8.245284 7.433782 7.357384 7.225629 8.179929 6.705286 9.644248 5.325251 7.605218 10.546598 3.417840 8.001424 6.888958 2.151319 3.865663 7.906835 1.081411 3.412323 2.158446 8.196886 7.818653 7.383680 6.772767 10.085657 9.785291 5.065351 5.495396 11.572235 10.615255 10.326171 8.652792 6.544011 8.490803 0.000000 5.618962 2.861202 2.869023 4.553927 6.380154 6.380012 6.781131 7.384275 6.547885 6.487952 8.043405 5.298373 6.355349 8.553360 3.419290 7.988343 6.416991 3.866297 2.152265 8.284510 3.412054 1.081516 2.158093 6.011177 6.348112 7.237827 7.030465 8.394010 8.640659 5.811571 4.831186 9.635966 8.199603 8.448070 8.650081 5.609271 9.229771 4.307947 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.289,2.1276,1.91;.416,-1.8839,-1.2345;5.7635,-1.169,-.6385;.2154,.4715,.5602;-2.887,-.5051,-1.8196;-2.5605,-.4241,.4377;-2.3618,1.5269,-.8924;-1.5084,3.4055,-1.7046;-2.9555,-1.8391,.5812;-1.9124,.2011,1.599;-4.4594,-1.9927,.8136;-.4402,-.1514,1.6931;-2.6187,.113,-.7966;-4.8577,-3.4604,.9712;1.4914,.0683,.3215;-3.0122,2.5663,-.2423;-1.4776,2.0946,-1.7707;2.586,.7572,.8584;1.7621,-1.0137,-.5267;-2.4719,3.71,-.7585;3.8972,.3938,.5744;3.0606,-1.4058,-.8301;4.1113,-.6904,-.2682;-2.6501,-2.3837,-.3127;-2.3974,-2.2531,1.4228;-2.4221,-.149,2.4985;-2.0162,1.2821,1.5665;-4.9939,-1.5468,-.0312;-4.7424,-1.4267,1.7081;-.0224,.2461,2.6229;-.2776,-1.232,1.6601;-5.9341,-3.5591,1.1368;-4.6035,-4.0362,.0752;-4.3452,-3.922,1.822;-3.7912,2.3896,.4803;-.8406,1.4932,-2.3999;-2.7242,4.7303,-.5134;4.7244,.9457,.9993;3.243,-2.243,-1.49; 0.2927967 0.1262470 0.1073891 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= 626 RedAO= T EigKep= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.10D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91353556298 -2276.91353556 1 2.269888011206e+03 -1.022396690507e+04 3.249162317592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.8364 256.36 0.0144 0.000 94 99 -0.36748 96 98 0.51728 97 98 0.29386 -2276.73580175 2 Singlet-A 4.9303 251.48 0.0007 0.000 94 99 0.14729 96 98 -0.25235 97 98 0.64251 3 Singlet-A 5.0702 244.54 0.0021 0.000 97 99 0.70577 4 Singlet-A 5.2659 235.45 0.0013 0.000 95 100 -0.10613 96 100 0.62160 97 100 0.27583 5 Singlet-A 5.3068 233.63 0.0510 0.000 96 100 -0.17521 97 100 0.18636 97 101 0.62902 6 Singlet-A 5.4114 229.12 0.0095 0.000 94 98 -0.17707 96 99 -0.25332 96 100 -0.17594 97 100 0.56637 97 101 -0.20848 7 Singlet-A 5.4295 228.35 0.0252 0.000 94 98 0.38807 96 99 0.49226 96 100 -0.15911 97 100 0.25203 97 101 -0.10457 8 Singlet-A 5.4545 227.31 0.0007 0.000 95 98 0.68864 96 98 0.14325 9 Singlet-A 5.5261 224.36 0.0007 0.000 94 100 0.69340 10 Singlet-A 5.6026 221.30 0.0136 0.000 94 98 -0.14125 95 99 0.68334 PT45565.100S 2021-12-10T08:16:47.000 -101.57013 -101.56914 -101.56810 -19.16267 -19.11296 -14.38130 -14.36360 -14.30671 -10.32442 -10.26574 -10.26050 -10.26030 -10.25922 -10.23550 -10.23191 -10.21872 -10.20826 -10.20825 -10.20624 -10.20423 -10.19114 -10.16650 -10.15578 -9.48473 -9.48389 -9.48261 -7.24947 -7.24863 -7.24728 -7.23957 -7.23902 -7.23873 -7.23813 -7.23743 -7.23707 -1.08547 -1.08004 -1.02004 -0.96022 -0.92737 -0.89123 -0.88798 -0.88597 -0.82786 -0.79590 -0.77945 -0.75841 -0.75729 -0.73889 -0.70671 -0.66618 -0.63844 -0.63479 -0.61491 -0.61002 -0.59519 -0.57186 -0.55601 -0.54830 -0.53462 -0.50735 -0.49795 -0.48777 -0.47856 -0.47374 -0.46344 -0.45812 -0.45594 -0.45272 -0.43998 -0.43468 -0.43176 -0.42299 -0.41867 -0.41838 -0.40826 -0.40427 -0.39971 -0.38194 -0.38160 -0.37897 -0.36924 -0.36172 -0.35042 -0.33621 -0.33477 -0.33357 -0.32482 -0.32032 -0.31096 -0.30465 -0.29160 -0.28443 -0.26810 -0.26557 -0.25789 -0.24354 -0.04569 -0.03929 -0.02776 -0.02077 0.00210 0.00922 0.01098 0.01469 0.01704 0.02001 0.02655 0.02779 0.03194 0.03500 0.03722 0.04014 0.04486 0.04938 0.05460 0.05705 0.05951 0.06246 0.06576 0.06727 0.06943 0.07472 0.08017 0.08425 0.08578 0.08771 0.09124 0.09376 0.09579 0.09690 0.10272 0.10412 0.10949 0.11239 0.11874 0.11955 0.12151 0.12525 0.12853 0.13095 0.13478 0.13616 0.13983 0.14174 0.14523 0.14776 0.14965 0.15162 0.15514 0.15875 0.16397 0.16628 0.17101 0.17433 0.17721 0.17894 0.18126 0.18436 0.18798 0.19170 0.19382 0.19675 0.19953 0.20202 0.20257 0.20784 0.20957 0.21271 0.21728 0.21855 0.22017 0.22465 0.22479 0.22883 0.23167 0.23464 0.23524 0.23723 0.23980 0.24330 0.24696 0.24918 0.25022 0.25395 0.25538 0.25786 0.25983 0.26391 0.26707 0.26929 0.27304 0.27565 0.27757 0.27980 0.28087 0.28450 0.28893 0.29068 0.29574 0.30260 0.30338 0.31107 0.31530 0.31875 0.32545 0.32712 0.33113 0.33645 0.33808 0.34767 0.35077 0.36306 0.36322 0.37012 0.37243 0.37645 0.38339 0.38645 0.39235 0.39713 0.40011 0.40856 0.41411 0.42461 0.42849 0.43204 0.43593 0.44723 0.45049 0.45299 0.46127 0.46655 0.46897 0.47183 0.47553 0.48266 0.48667 0.48968 0.49537 0.50682 0.51475 0.51774 0.52343 0.53117 0.53558 0.53674 0.55173 0.55600 0.55717 0.56587 0.58181 0.58654 0.59363 0.59934 0.60347 0.60871 0.61402 0.61732 0.62648 0.62734 0.63417 0.64134 0.64448 0.65166 0.65786 0.65914 0.66518 0.66895 0.67284 0.67674 0.67800 0.68287 0.68893 0.70115 0.70250 0.70808 0.71399 0.71476 0.72001 0.72674 0.72945 0.73391 0.73937 0.74727 0.74939 0.76663 0.76893 0.77288 0.77773 0.78900 0.79301 0.79938 0.81552 0.81790 0.83323 0.83885 0.84092 0.84285 0.84599 0.84947 0.85312 0.85426 0.86208 0.86929 0.87402 0.88063 0.88299 0.88953 0.89397 0.90766 0.91089 0.92035 0.93299 0.93630 0.93650 0.93891 0.94829 0.95513 0.95814 0.96759 0.97097 0.97426 0.98576 0.99258 0.99351 1.00369 1.01819 1.02540 1.02889 1.03648 1.03899 1.04775 1.05778 1.08397 1.08784 1.09175 1.12453 1.13506 1.14464 1.15061 1.15451 1.16945 1.17692 1.18269 1.18780 1.20071 1.20813 1.21372 1.21505 1.21896 1.23644 1.24718 1.25667 1.26164 1.26803 1.28153 1.29973 1.30892 1.31071 1.32187 1.33319 1.33941 1.34236 1.35134 1.37266 1.38948 1.40057 1.42227 1.42694 1.44351 1.45496 1.46855 1.48373 1.49318 1.50335 1.52452 1.53569 1.54446 1.55447 1.55704 1.56072 1.56422 1.57282 1.58159 1.58613 1.59879 1.60457 1.60629 1.61235 1.62850 1.63269 1.63709 1.64461 1.65861 1.66698 1.67600 1.68352 1.68942 1.70497 1.70976 1.71365 1.72352 1.73051 1.73752 1.75425 1.75469 1.76844 1.77329 1.78063 1.79071 1.79920 1.80809 1.81097 1.82627 1.83378 1.84919 1.85724 1.86006 1.87045 1.87633 1.88374 1.88667 1.89470 1.91023 1.92110 1.93806 1.94899 1.95717 1.96080 1.96806 1.97883 2.01131 2.02073 2.03982 2.05735 2.06603 2.07046 2.08657 2.10050 2.12149 2.12272 2.15019 2.16085 2.16454 2.17394 2.18816 2.19319 2.20452 2.22846 2.24465 2.26189 2.26695 2.27096 2.28399 2.29370 2.29545 2.30302 2.31624 2.32010 2.33712 2.35132 2.35896 2.37291 2.38583 2.41044 2.42288 2.43698 2.44158 2.46074 2.47657 2.48517 2.49353 2.50640 2.52026 2.52640 2.53644 2.54972 2.55479 2.56274 2.56421 2.57342 2.58013 2.58703 2.59085 2.60388 2.60576 2.61086 2.63030 2.63380 2.64174 2.64510 2.65544 2.66689 2.67076 2.68275 2.70360 2.70569 2.71517 2.72736 2.74273 2.75412 2.76532 2.77409 2.78198 2.78408 2.78665 2.80105 2.80750 2.82547 2.83011 2.84240 2.86021 2.87053 2.88330 2.89199 2.90924 2.92849 2.93251 2.93643 2.95116 2.95724 2.97573 2.98164 2.99140 3.03294 3.04787 3.05691 3.06710 3.08217 3.13088 3.14649 3.15825 3.16522 3.18537 3.19168 3.22347 3.25004 3.27874 3.33114 3.34957 3.35306 3.37395 3.37938 3.42085 3.44328 3.45271 3.52511 3.58373 3.60861 3.60989 3.61678 3.63429 3.70976 3.71392 3.77272 3.77846 3.78949 3.81565 3.81701 3.83968 3.84847 3.86363 3.88102 3.95370 3.95990 3.98638 4.00509 4.04206 4.06960 4.08629 4.11906 4.16443 4.21916 4.27632 4.31625 4.49741 4.75150 4.80864 4.81207 4.87138 5.13419 5.15264 5.22058 5.24487 5.29460 5.42447 5.79248 5.81246 9.76336 9.81307 9.86779 23.45294 23.80337 23.84930 23.86120 23.87339 23.88399 23.90568 23.91567 23.95553 23.95795 23.98492 23.99267 24.04516 24.11398 24.17518 25.82095 25.88996 25.96932 26.10886 26.27562 26.43902 26.58673 26.67145 26.79319 35.52083 35.57675 35.67263 49.98173 50.03866 215.75355 215.81285 215.87524 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 Cl Cl Cl O O N N N 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 0.383452 0.488315 0.367389 0.020286 -0.357892 0.287906 0.183367 -0.211945 -0.685457 -0.418964 0.102868 -0.211599 -0.161452 -0.674818 -1.350869 0.008908 -0.134636 0.223080 -0.366148 -0.286410 -0.373624 -0.585332 0.823617 0.196866 0.179000 0.213483 0.209042 0.162116 0.151508 0.209768 0.192921 0.154117 0.149855 0.146478 0.194317 0.198959 0.163571 0.204957 0.202999 -0.00000 -1.0121 -4.4124 8.6007 9.7194 -151.8464 -167.4573 -160.9277 1.5677 -19.9254 7.2367 8.2307 -7.3801 -0.8506 1.5677 -19.9254 7.2367 -41.7106 -59.6437 42.1032 -10.5924 14.1217 64.5041 19.6911 -25.3860 45.2806 -1.9932 -8983.7163 -3479.4400 -1475.2961 86.2895 -116.0099 -23.6305 223.6730 -96.2487 80.1682 -1981.5055 -1808.3147 -891.0209 49.9489 -80.8074 22.6188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 PAULAPLA 2021-12-10T00:00:00.000 0 Electronic spectrum prochloraz CONF374 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9135356 RMSD=4.505e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 2.7470681995 -0.5772042139 2.1939532707 0 -0.2288361761 -0.075265048 -2.320527886 0 5.1845907848 -0.3027390185 -2.6453116666 0 0.2475781769 -0.2986417263 0.6004905118 0 -3.2247972053 1.2357999555 -0.7525875632 0 -2.6494351507 -0.622245072 0.441310034 0 -2.2006603417 1.5494491332 1.2765471803 0 -1.0741265198 3.232892307 2.1787052251 0 -3.306874587 -1.5024997636 -0.5444613141 0 -1.7672984956 -1.2716168665 1.4210102689 0 -4.7769125591 -1.7486279729 -0.2014007434 0 -0.3964044952 -1.5737368707 0.8467802403 0 -2.7284664701 0.7067956677 0.2345036548 0 -5.4466764086 -2.669235115 -1.2219204559 0 1.3816692139 -0.3446636482 -0.1474485538 0 -2.5523770965 1.5820633386 2.6186191535 0 -1.3183183405 2.5758567204 1.0685265417 0 2.6446354273 -0.4449271718 0.4492371375 0 1.3340395187 -0.2259687745 -1.542814899 0 -1.8487167977 2.6247350727 3.1515148917 0 3.8162416506 -0.4320667568 -0.2984973938 0 2.4855047624 -0.2121538846 -2.3212415718 0 3.7137393004 -0.3180717682 -1.6796554438 0 -3.216034599 -1.0543761516 -1.5343484866 0 -2.7581501018 -2.4458580185 -0.5611117938 0 -2.23863715 -2.2058741033 1.7317493612 0 -1.6515477258 -0.6551432929 2.3080838436 0 -5.2964546761 -0.7857614491 -0.1658706053 0 -4.8414962106 -2.186047563 0.8011145442 0 0.1905060575 -2.1474613685 1.5703516297 0 -0.4618703811 -2.1363039298 -0.0882868458 0 -6.4966967436 -2.8386621451 -0.967510258 0 -5.4123490494 -2.2352654204 -2.2265562459 0 -4.951172995 -3.645176056 -1.2619058401 0 -3.269393998 0.8962769415 3.0381005305 0 -0.8881327031 2.7638588037 0.0975114833 0 -1.8602197362 2.9783841657 4.1711434195 0 4.7791346542 -0.5069162574 0.1880057671 0 2.4219524887 -0.1167620328 -3.3966665369 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7471,-.5772,2.194;-.2288,-.0753,-2.3205;5.1846,-.3027,-2.6453;.2476,-.2986,.6005;-3.2248,1.2358,-.7526;-2.6494,-.6222,.4413;-2.2007,1.5494,1.2765;-1.0741,3.2329,2.1787;-3.3069,-1.5025,-.5445;-1.7673,-1.2716,1.421;-4.7769,-1.7486,-.2014;-.3964,-1.5737,.8468;-2.7285,.7068,.2345;-5.4467,-2.6692,-1.2219;1.3817,-.3447,-.1474;-2.5524,1.5821,2.6186;-1.3183,2.5759,1.0685;2.6446,-.4449,.4492;1.334,-.226,-1.5428;-1.8487,2.6247,3.1515;3.8162,-.4321,-.2985;2.4855,-.2122,-2.3212;3.7137,-.3181,-1.6797;-3.216,-1.0544,-1.5343;-2.7582,-2.4459,-.5611;-2.2386,-2.2059,1.7317;-1.6515,-.6551,2.3081;-5.2965,-.7858,-.1659;-4.8415,-2.186,.8011;.1905,-2.1475,1.5704;-.4619,-2.1363,-.0883;-6.4967,-2.8387,-.9675;-5.4123,-2.2353,-2.2266;-4.9512,-3.6452,-1.2619;-3.2694,.8963,3.0381;-.8881,2.7639,.0975;-1.8602,2.9784,4.1711;4.7791,-.5069,.188;2.422,-.1168,-3.3967; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/octanol/CONF374/op #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 prochloraz CONF374 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 35 35 35 16 16 14 14 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1203 A 1065 A 1065 1561 1203 97 97 2428.0560210044 39 39 39 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 -0.0490456609 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.430331 0.000000 5.425434 5.427930 0.000000 2.977276 2.968032 5.908413 0.000000 6.901613 3.626722 8.755987 4.030226 0.000000 5.674155 3.712982 8.426226 2.919374 2.282272 0.000000 5.462994 4.412112 8.564666 3.141077 2.294476 2.369657 0.000000 5.396165 5.648143 8.656984 4.087713 4.148040 4.512452 2.217419 0.000000 6.708600 3.829586 8.829382 3.923560 2.747424 1.476083 3.722120 5.901249 0.000000 4.632403 4.218677 8.111872 2.383204 3.624358 1.469579 2.857811 4.620086 2.507325 0.000000 7.982496 5.289219 10.358322 5.290652 3.408765 2.491581 4.438324 6.647637 1.529471 3.452178 0.000000 3.562215 3.507896 6.705047 1.449565 4.295495 2.479091 3.632400 5.033589 3.226680 1.516696 4.507563 0.000000 5.955634 3.658956 8.481095 3.162545 1.224965 1.347354 1.440312 3.591368 2.412950 2.499151 3.227267 3.318768 0.000000 9.120430 5.929711 10.984088 6.431596 4.517335 3.844615 5.880158 8.094353 2.529619 4.740911 1.528909 5.566407 4.572463 0.000000 2.720396 2.718194 4.550087 1.359299 4.907504 4.083319 4.295173 4.923498 4.845683 3.638036 6.316815 2.379214 4.259656 7.292765 0.000000 5.738196 5.704450 9.545791 3.930604 3.455008 3.099850 1.387777 2.259200 4.482061 3.192821 4.898426 4.212684 2.545802 6.418742 5.180746 0.000000 5.266474 4.438593 8.022888 3.306634 2.957511 3.520387 1.369421 1.312944 4.815504 3.889586 5.681176 4.256551 2.485458 7.056945 4.159083 2.216600 0.000000 1.752719 4.008128 4.005973 2.406275 6.222497 5.297045 5.304608 5.508775 6.125877 4.592703 7.563223 3.268054 5.499345 8.556263 1.400418 5.985303 5.021320 0.000000 4.010418 1.752179 4.006013 2.404046 4.852239 4.467869 4.857470 5.622517 4.915722 4.415420 6.439070 3.243621 4.531321 7.214612 1.401215 5.974173 4.658791 2.394551 0.000000 5.682480 6.313261 9.572916 4.410024 4.366320 4.304560 2.189888 1.384270 5.728921 4.264133 6.240407 5.004816 3.600195 7.752314 5.489616 1.366119 2.150012 6.075800 6.347691 0.000000 2.715973 4.536361 2.719677 3.682573 7.250118 6.510642 6.527655 6.594252 7.207296 5.902328 8.693967 4.512367 6.664406 9.573885 2.440819 7.288731 6.105740 1.389940 2.784265 7.303313 0.000000 4.537473 2.717791 2.719980 3.681347 6.096293 5.845295 6.165020 6.692446 6.194643 5.763093 7.719921 4.493959 5.878928 8.376470 2.441595 7.280226 5.807977 2.784791 1.389968 7.535548 2.431196 0.000000 4.000806 4.001696 1.759583 4.148942 7.170583 6.714239 6.870727 7.100701 7.209754 6.369078 8.736298 4.985264 6.798263 9.468406 2.790505 7.832617 6.422533 2.385636 2.385410 7.933551 1.389640 1.389752 0.000000 7.048867 3.240384 8.507039 4.138271 2.419945 2.100238 3.963840 6.062607 1.090387 3.298511 2.166812 3.726905 2.543283 2.771488 4.854489 4.963708 4.853337 6.217193 4.624879 6.112506 7.167113 5.816880 6.970296 0.000000 6.433481 3.887504 8.486694 3.872242 3.716050 2.083802 4.432862 6.526158 1.091467 2.507875 2.165854 2.884545 3.251632 2.777542 4.660927 5.135872 5.472335 5.849327 4.757906 6.349928 6.880912 5.965183 6.903910 1.758713 0.000000 5.265307 4.999975 8.825242 3.331448 4.357701 2.083715 3.783002 5.579967 2.610939 1.091584 3.223195 2.139296 3.311393 4.385246 4.483537 3.903004 4.914448 5.347160 5.235152 5.050006 6.627960 6.535991 7.115635 3.598423 2.363197 0.000000 4.400787 4.876927 8.449444 2.578691 3.926638 2.117004 2.495159 3.932808 3.405163 1.086433 4.154651 2.134153 2.704509 5.560620 3.914900 2.431670 3.476623 4.685797 4.891558 3.392323 6.061415 6.224315 6.693429 4.167888 3.558583 1.755449 0.000000 8.385137 5.552307 10.781153 5.617908 2.953424 2.720683 4.137357 6.282887 2.148365 3.899896 1.094668 5.065260 2.997097 2.164551 6.692701 4.570551 5.352549 7.972166 6.795057 5.875664 9.120522 8.095279 9.148436 2.504602 3.058615 3.868841 4.407137 0.000000 7.881287 5.956231 10.767875 5.431503 4.091057 2.716628 4.599346 6.742087 2.152412 3.266672 1.095693 4.487299 3.626911 2.166191 6.558830 4.768862 5.929589 7.693990 6.890077 6.133901 8.901799 8.205505 9.101407 3.062220 2.502697 2.764299 3.845828 1.761490 0.000000 3.064408 4.428181 6.790854 2.088545 5.339176 3.415594 4.412612 5.560359 4.137642 2.149978 5.288991 1.094157 4.295541 6.312437 2.760396 4.746749 4.983785 3.190340 3.832963 5.425160 4.425058 4.914970 5.130535 4.736931 3.650582 2.435200 2.482826 5.914003 5.090605 0.000000 4.235174 3.047144 6.463966 2.086800 4.409778 2.712616 4.297783 5.860237 2.950229 2.174811 4.333899 1.093214 3.650324 5.139789 2.571403 5.052110 4.927086 3.577718 2.998387 5.923441 4.609865 4.168388 4.824328 3.293491 2.364802 2.544459 3.058065 5.020278 4.469299 1.782358 0.000000 10.027773 6.982342 12.070559 7.375336 5.229987 4.658186 6.538138 8.727354 3.484145 5.525203 2.175490 6.488856 5.311748 1.093605 8.304287 6.925373 7.763895 9.555161 8.275118 8.271565 10.611125 9.455743 10.541040 3.777264 3.781030 5.081092 6.242815 2.509504 2.508710 7.185902 6.138849 0.000000 9.426885 5.616337 10.779849 6.616455 4.359617 4.165698 6.075421 8.253923 2.792743 5.245927 2.177579 5.919689 4.681428 1.094898 7.352261 6.799056 7.124995 8.676415 7.072378 8.077297 9.598741 8.153407 9.341318 2.587943 3.140514 5.073608 6.099457 2.522086 3.081410 6.768767 5.393443 1.767794 0.000000 8.978771 6.013768 10.761942 6.457153 5.202279 4.163779 6.402593 8.612614 2.794549 4.792586 2.179893 5.429856 5.110707 1.095255 7.227744 6.938064 7.571644 8.418189 7.160572 8.271354 9.387214 8.259056 9.291116 3.130044 2.595925 4.288521 5.707245 3.081682 2.529256 6.058192 4.879335 1.767987 1.769486 0.000000 6.251524 6.237290 10.257128 4.442844 3.806124 3.071413 2.161457 3.319267 4.311645 3.093709 4.445504 4.376862 2.861584 5.966675 5.772352 1.077210 3.241436 6.593693 6.590586 2.240258 7.943778 7.941664 8.514459 4.971437 4.938174 3.520278 2.357383 4.147729 4.120235 4.836273 5.181991 6.356899 6.489640 6.476359 0.000000 5.363996 3.787111 7.335194 3.304805 2.918498 3.832243 2.141879 2.141484 4.946136 4.337009 5.964436 4.429214 2.763531 7.213857 3.856802 3.243815 1.078552 4.785443 4.070355 3.204530 5.701044 5.107685 5.816687 4.760358 5.574217 5.403040 4.142343 5.665905 6.373830 5.239636 4.922176 7.998656 7.131695 7.709218 4.219636 0.000000 6.146429 7.357172 10.337272 5.285005 5.398314 5.243954 3.245989 2.156972 6.663937 5.063040 7.069009 5.823740 4.627213 8.593219 6.340562 2.199801 3.175203 6.772397 7.288380 1.079279 7.989435 8.438952 8.727399 7.117164 7.254166 5.741984 4.088650 6.692249 6.849559 6.102777 6.801335 9.041057 8.985006 9.107336 2.757667 4.193501 0.000000 2.856232 5.617725 2.869455 4.555055 8.245284 7.433782 7.357384 7.225629 8.179929 6.705286 9.644248 5.325251 7.605218 10.546598 3.417840 8.001424 6.888958 2.151319 3.865663 7.906835 1.081411 3.412323 2.158446 8.196886 7.818653 7.383680 6.772767 10.085657 9.785291 5.065351 5.495396 11.572235 10.615255 10.326171 8.652792 6.544011 8.490803 0.000000 5.618962 2.861202 2.869023 4.553927 6.380154 6.380012 6.781131 7.384275 6.547885 6.487952 8.043405 5.298373 6.355349 8.553360 3.419290 7.988343 6.416991 3.866297 2.152265 8.284510 3.412054 1.081516 2.158093 6.011177 6.348112 7.237827 7.030465 8.394010 8.640659 5.811571 4.831186 9.635966 8.199603 8.448070 8.650081 5.609271 9.229771 4.307947 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.289,2.1276,1.91;.416,-1.8839,-1.2345;5.7635,-1.169,-.6385;.2154,.4715,.5602;-2.887,-.5051,-1.8196;-2.5605,-.4241,.4377;-2.3618,1.5269,-.8924;-1.5084,3.4055,-1.7046;-2.9555,-1.8391,.5812;-1.9124,.2011,1.599;-4.4594,-1.9927,.8136;-.4402,-.1514,1.6931;-2.6187,.113,-.7966;-4.8577,-3.4604,.9712;1.4914,.0683,.3215;-3.0122,2.5663,-.2423;-1.4776,2.0946,-1.7707;2.586,.7572,.8584;1.7621,-1.0137,-.5267;-2.4719,3.71,-.7585;3.8972,.3938,.5744;3.0606,-1.4058,-.8301;4.1113,-.6904,-.2682;-2.6501,-2.3837,-.3127;-2.3974,-2.2531,1.4228;-2.4221,-.149,2.4985;-2.0162,1.2821,1.5665;-4.9939,-1.5468,-.0312;-4.7424,-1.4267,1.7081;-.0224,.2461,2.6229;-.2776,-1.232,1.6601;-5.9341,-3.5591,1.1368;-4.6035,-4.0362,.0752;-4.3452,-3.922,1.822;-3.7912,2.3896,.4803;-.8406,1.4932,-2.3999;-2.7242,4.7303,-.5134;4.7244,.9457,.9993;3.243,-2.243,-1.49; 0.2927967 0.1262470 0.1073891 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= 1065 RedAO= T EigKep= 1.13D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.37D-07 NBFU= 1061 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= 1165 1165 1165 1165 1165 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91797968555 -2276.99056087695 -0.072581191403 -2276.99044000443 0.000120872520 -2276.99104912253 -0.000609118103 -2276.99110056248 -0.000051439951 -2276.99110493473 -0.000004372241 -2276.99110611830 -0.000001183572 -2276.99110613713 -0.000000018835 -2276.99110614362 -0.000000006488 -2276.99110614382 -0.000000000204 -2276.99110614427 -0.000000000446 -2276.99110614377 0.000000000500 -2276.99110614 12 2.269573473987e+03 -1.022413349410e+04 3.249565873265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT40918.200S 2021-12-10T08:45:18.000 -101.56784 -101.56684 -101.56582 -19.16199 -19.11144 -14.37981 -14.36221 -14.30591 -10.32090 -10.26292 -10.25784 -10.25763 -10.25668 -10.23333 -10.22996 -10.21660 -10.20597 -10.20594 -10.20433 -10.20248 -10.18953 -10.16544 -10.15468 -9.48253 -9.48166 -9.48045 -7.24654 -7.24566 -7.24438 -7.23778 -7.23723 -7.23691 -7.23631 -7.23567 -7.23530 -1.08190 -1.07623 -1.01658 -0.95757 -0.92376 -0.88757 -0.88532 -0.88237 -0.82501 -0.79420 -0.77772 -0.75581 -0.75508 -0.73644 -0.70508 -0.66399 -0.63638 -0.63221 -0.61262 -0.60833 -0.59400 -0.57043 -0.55388 -0.54669 -0.53189 -0.50532 -0.49597 -0.48632 -0.47731 -0.47147 -0.46263 -0.45579 -0.45441 -0.45120 -0.43874 -0.43357 -0.43026 -0.42055 -0.41755 -0.41709 -0.40645 -0.40286 -0.39832 -0.38113 -0.38075 -0.37823 -0.36859 -0.36100 -0.35005 -0.33506 -0.33413 -0.33286 -0.32368 -0.31959 -0.31006 -0.30375 -0.29118 -0.28385 -0.26707 -0.26498 -0.25672 -0.24297 -0.04674 -0.03995 -0.02886 -0.02000 0.00052 0.00816 0.01002 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0.90103 0.90868 0.91512 0.91825 0.92758 0.93122 0.93349 0.94301 0.94715 0.95581 0.96020 0.96212 0.96760 0.97320 0.97919 0.98353 0.99731 1.00030 1.00543 1.01212 1.01579 1.01938 1.02778 1.02835 1.03458 1.04433 1.05249 1.05333 1.06034 1.06350 1.06955 1.07208 1.08268 1.08999 1.09689 1.09826 1.09909 1.10730 1.10784 1.11121 1.11612 1.11672 1.12185 1.12958 1.13084 1.13203 1.14075 1.14249 1.14577 1.15050 1.15450 1.15461 1.16476 1.16604 1.16814 1.17509 1.17659 1.18091 1.18853 1.18930 1.19238 1.19638 1.20133 1.20968 1.21017 1.21757 1.22502 1.22978 1.23244 1.23790 1.23992 1.24221 1.24874 1.25399 1.25437 1.26155 1.26684 1.26751 1.27180 1.28073 1.28297 1.28646 1.29721 1.29856 1.30123 1.30728 1.31199 1.31323 1.31559 1.32208 1.32311 1.32799 1.33054 1.33479 1.34246 1.34719 1.35087 1.35600 1.35817 1.36485 1.36887 1.37880 1.38053 1.39458 1.39562 1.39940 1.40440 1.40745 1.41140 1.41799 1.42230 1.43054 1.43818 1.44581 1.44851 1.45628 1.45719 1.46471 1.46861 1.47260 1.48335 1.49148 1.49621 1.50305 1.50904 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3.57132 3.57960 3.59287 3.60524 3.60725 3.61410 3.62408 3.63481 3.64513 3.64657 3.65990 3.66916 3.67803 3.68503 3.69749 3.70031 3.71332 3.72860 3.73590 3.74606 3.77633 3.78528 3.79598 3.80679 3.81072 3.81686 3.82155 3.84327 3.84964 3.85300 3.87058 3.88613 3.89397 3.90666 3.91087 3.94997 3.95242 3.97414 3.97935 3.99183 3.99646 4.00540 4.03356 4.03493 4.05757 4.07242 4.08011 4.09566 4.11131 4.11652 4.13470 4.15100 4.16069 4.17523 4.17885 4.18766 4.19728 4.21183 4.22285 4.23986 4.25079 4.25543 4.25979 4.26475 4.27031 4.28818 4.30731 4.31063 4.31712 4.32156 4.32649 4.33101 4.33335 4.33674 4.34882 4.36020 4.36806 4.39290 4.41275 4.41668 4.42087 4.42734 4.45325 4.45477 4.47034 4.47339 4.48067 4.48207 4.50210 4.50943 4.51374 4.52616 4.53836 4.55548 4.56424 4.56554 4.57316 4.58186 4.59576 4.60489 4.62051 4.62985 4.65511 4.66208 4.66748 4.68387 4.69182 4.70172 4.71902 4.72857 4.75591 4.77212 4.77451 4.79798 4.82025 4.84182 4.84697 4.87606 4.88723 4.90537 4.92649 4.93362 4.93699 4.96213 4.97143 5.00126 5.03538 5.03970 5.08835 5.10889 5.11616 5.12513 5.14705 5.17009 5.18693 5.19722 5.20614 5.21438 5.23023 5.25077 5.25687 5.25785 5.26149 5.26711 5.27749 5.29218 5.32279 5.32605 5.35467 5.38598 5.40458 5.42433 5.44447 5.44923 5.47057 5.50086 5.51532 5.53481 5.57433 5.59088 5.59998 5.62472 5.66344 5.68375 5.69404 5.70379 5.72240 5.73365 5.76599 5.79075 5.80251 5.81768 5.82292 5.83469 5.83816 5.86288 5.89771 5.92127 5.92518 5.94976 5.96261 5.97823 6.00642 6.05491 6.06693 6.12561 6.19086 6.29451 6.32960 6.39623 6.43629 6.45970 6.54169 6.54763 6.82024 6.88132 6.98280 7.09047 7.11613 7.12548 7.14667 7.18392 7.18871 7.19217 7.20598 7.23558 7.26467 7.27348 7.28378 7.29501 7.30397 7.31248 7.32674 7.33212 7.34108 7.36673 7.37435 7.37733 7.38619 7.39973 7.41307 7.41595 7.42132 7.42765 7.43147 7.49951 7.51420 7.54468 7.56234 7.58599 7.59815 7.62231 7.62826 7.66228 7.68138 7.71918 7.73018 7.76642 7.81631 7.82745 7.83134 7.85588 7.85929 7.89730 7.91990 7.92238 7.93311 7.94346 7.96889 8.00989 8.04156 8.08912 8.10038 8.11897 8.13968 8.16027 8.17810 8.23275 8.26018 8.26698 8.29985 8.37769 8.38042 8.39590 8.40239 8.42562 8.47334 8.47707 8.49398 8.56619 8.61117 9.31923 10.02188 10.07795 10.13067 10.44227 10.53850 10.59441 10.59924 10.63798 10.66276 10.67583 10.79480 10.92763 11.08742 11.10195 11.17988 11.43608 11.46155 11.92837 14.41923 14.47695 14.49382 14.55224 14.68365 14.69901 14.86345 14.92850 15.11389 15.15748 24.01711 24.24789 24.32855 24.44357 24.51825 24.53562 24.55686 24.88328 24.92724 25.05750 25.22143 25.31657 25.36224 25.56915 25.74940 26.01923 26.11137 26.29706 26.82520 27.20944 27.42439 28.07783 28.40723 28.54694 36.16062 36.20352 36.34144 50.31574 50.48473 216.02602 216.09701 216.15445 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 Cl Cl Cl O O N N N 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 -0.410836 -0.396504 -0.321581 -0.377089 -0.803970 -0.127772 -0.644701 -0.948891 -0.524532 -0.355723 0.125410 0.067995 1.211101 -0.686506 0.073143 0.124765 0.333539 0.618987 0.662117 -0.027406 -0.536417 -0.821362 0.894830 0.185447 0.175827 0.178599 0.222430 0.154735 0.142418 0.170426 0.175668 0.149248 0.163772 0.161600 0.213652 0.240109 0.193032 0.173304 0.171136 -0.00000 -1.0660 -4.2955 8.4268 9.5183 -151.8729 -166.9688 -160.4892 1.6372 -19.6782 6.9101 7.9041 -7.1918 -0.7122 1.6372 -19.6782 6.9101 -43.3722 -58.7692 40.8198 -9.7725 14.2093 63.5777 19.6308 -25.0873 44.1496 -2.1997 -8979.1694 -3473.4750 -1472.2687 88.1797 -111.9159 -23.8613 219.0693 -94.2512 78.9251 -1981.6025 -1802.6428 -888.6651 47.4205 -78.5536 21.5128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 PAULAPLA 2021-12-10T00:00:00.000 0 Single Point prochloraz CONF374 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9911061 RMSD=3.839e-09 Dipole=-0.3983965,-3.6917125,0.485738 Quadrupole=3.0026772,-7.1882571,4.1855799,11.3757431,-7.5427106,-6.9439643 PG=C01 [X(C15H16Cl3N3O2)] 0 2.7470681995 -0.5772042139 2.1939532707 0 -0.2288361761 -0.075265048 -2.320527886 0 5.1845907848 -0.3027390185 -2.6453116666 0 0.2475781769 -0.2986417263 0.6004905118 0 -3.2247972053 1.2357999555 -0.7525875632 0 -2.6494351507 -0.622245072 0.441310034 0 -2.2006603417 1.5494491332 1.2765471803 0 -1.0741265198 3.232892307 2.1787052251 0 -3.306874587 -1.5024997636 -0.5444613141 0 -1.7672984956 -1.2716168665 1.4210102689 0 -4.7769125591 -1.7486279729 -0.2014007434 0 -0.3964044952 -1.5737368707 0.8467802403 0 -2.7284664701 0.7067956677 0.2345036548 0 -5.4466764086 -2.669235115 -1.2219204559 0 1.3816692139 -0.3446636482 -0.1474485538 0 -2.5523770965 1.5820633386 2.6186191535 0 -1.3183183405 2.5758567204 1.0685265417 0 2.6446354273 -0.4449271718 0.4492371375 0 1.3340395187 -0.2259687745 -1.542814899 0 -1.8487167977 2.6247350727 3.1515148917 0 3.8162416506 -0.4320667568 -0.2984973938 0 2.4855047624 -0.2121538846 -2.3212415718 0 3.7137393004 -0.3180717682 -1.6796554438 0 -3.216034599 -1.0543761516 -1.5343484866 0 -2.7581501018 -2.4458580185 -0.5611117938 0 -2.23863715 -2.2058741033 1.7317493612 0 -1.6515477258 -0.6551432929 2.3080838436 0 -5.2964546761 -0.7857614491 -0.1658706053 0 -4.8414962106 -2.186047563 0.8011145442 0 0.1905060575 -2.1474613685 1.5703516297 0 -0.4618703811 -2.1363039298 -0.0882868458 0 -6.4966967436 -2.8386621451 -0.967510258 0 -5.4123490494 -2.2352654204 -2.2265562459 0 -4.951172995 -3.645176056 -1.2619058401 0 -3.269393998 0.8962769415 3.0381005305 0 -0.8881327031 2.7638588037 0.0975114833 0 -1.8602197362 2.9783841657 4.1711434195 0 4.7791346542 -0.5069162574 0.1880057671 0 2.4219524887 -0.1167620328 -3.3966665369