Gaussian 16 GINC-FUENTE APULGAR Optimization azoxystrobin_E CONF15 octanol EM64L-G16RevC.01 25-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 105 105 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H17N3O5)] C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 386.2524999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8413,-1.5982,1.0712;2.7797,-1.3914,.6442;-.7568,2.1402,-1.6831;-1.8886,-1.694,-1.84;-2.2966,2.6645,-.1568;-.7208,.3052,1.7017;1.6242,.4162,1.4583;2.0682,.2266,-2.3598;-3.2658,.0084,-.0363;-3.0457,-.939,.9638;-2.1894,.4384,-.9528;-4.5432,.5587,-.1266;-4.0482,-1.33,1.835;-5.5592,.1755,.7347;-5.3115,-.7724,1.717;-.6976,-.9257,1.2201;-1.7762,1.8456,-.881;-1.5606,-.4158,-1.7831;.4691,-1.5814,.864;1.6145,-.8221,1.0048;3.8898,-.6069,.4804;4.0082,.1809,-.6651;4.9156,-.6656,1.4005;5.1711,.9164,-.8845;6.0732,.0655,1.1709;6.202,.8552,.0364;.4453,.9154,1.793;-.2645,3.4763,-1.6586;-1.1076,-2.5065,-2.7124;2.9378,.2106,-1.604;-4.745,1.2908,-.898;-3.8376,-2.0709,2.5958;-6.5438,.6127,.634;-6.0975,-1.0779,2.3952;-.7558,-.0877,-2.4346;.4772,-2.5885,.4713;4.8134,-1.2841,2.2824;5.2588,1.5256,-1.7738;6.8807,.0172,1.8893;7.1081,1.42,-.1341;.438,1.9263,2.1821;.101,3.753,-.6691;.5642,3.5,-2.3617;-1.0227,4.1927,-1.9766;-1.4045,-3.5366,-2.5334;-.041,-2.4009,-2.5057;-1.2992,-2.2558,-3.7571; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3595543/Gau-19231.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3595543/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octanol #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 azoxystrobin_E CONF15 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.3772 1.335 1.346 1.3691 1.3302 1.4241 1.3208 1.4252 1.2107 1.322 1.3193 1.3188 1.3232 1.1523 1.3951 1.4776 1.3939 1.3845 1.4684 1.347 1.3859 1.0825 1.3859 1.0827 1.3875 1.0821 1.0821 1.385 1.0862 1.3814 1.0809 1.3953 1.3793 1.3934 1.4241 1.3882 1.082 1.3837 1.0815 1.3883 1.0819 1.0813 1.0833 1.0906 1.087 1.0905 1.0869 1.0916 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.1199 119.4437 117.5393 116.228 116.1284 115.76 121.8282 117.3295 120.8326 121.2579 116.678 121.9183 116.9675 122.5393 120.4306 121.4942 118.9465 119.5532 119.5258 119.6462 120.8271 119.8713 119.8396 120.2881 119.8591 119.6821 120.4584 119.6428 117.037 123.317 122.7018 113.4795 123.8154 121.6194 116.7761 121.6038 114.3342 122.7355 122.886 118.8737 117.2557 123.8688 119.3794 119.9209 120.5684 119.8788 119.2905 120.8277 119.175 119.8538 120.9687 119.5795 119.6394 120.7809 120.7985 119.2788 119.9225 119.9986 119.7564 120.2442 126.55 116.7805 116.6695 111.6841 105.837 111.7762 109.0168 109.3215 109.0952 106.8449 111.3705 111.0297 109.1082 109.1139 109.3066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 8 8 30 30 22 22 1 1 -1 -2 179.625 estimate D2E/DX2|estimate D2E/DX2 179.7 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 57.3147 -126.994 22.3447 -158.2771 -13.9185 165.6167 -75.7633 108.3789 0.8093 -178.5429 60.5572 179.0658 -62.2815 -177.1724 2.5222 171.8311 52.769 -69.291 -178.6045 2.0583 -0.3482 179.728 179.919 0.4166 -0.8536 179.0703 -5.4188 179.1175 175.7058 0.2421 -116.0222 61.1079 62.8143 -120.0556 -0.4464 -179.5415 -179.3337 1.5713 -175.51 4.1419 0.1506 179.8024 176.6138 -2.7301 -0.5803 -179.9242 1.0894 -178.5904 178.1228 -1.557 0.258 -179.3721 179.3477 -0.2824 -0.3496 179.8563 -179.9973 0.2086 0.1504 179.9428 179.7787 -0.4288 178.2677 0.6264 -2.379 179.9796 -178.4383 1.0715 -0.8009 178.7089 -175.8531 3.5226 -0.0227 179.353 175.5337 -3.8913 -0.2741 -179.6992 0.1935 179.9922 -179.1725 0.6262 0.4054 -179.7258 179.8239 -0.3073 -0.0648 179.6266 -179.8612 -0.1698 -0.2371 -179.927 179.8949 0.2051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 792 A 762 A 1216 792 2906.3088184076 47 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= 762 RedAO= T EigKep= 1.16D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 9.29D-07 NBFU= 758 Berny optimization. local minimum Step number 16 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.01185 0.01340 0.01408 0.01680 0.01774 0.01904 0.02146 0.02200 0.02218 0.02223 0.02233 0.02242 0.02249 0.02255 0.02261 0.02264 0.02270 0.02272 0.02278 0.02284 0.02286 0.02302 0.02313 0.02340 0.02377 0.02506 0.02554 0.02613 0.02670 0.02735 0.02743 0.02758 0.03091 0.03313 0.04971 0.05944 0.06212 0.07469 0.09277 0.10209 0.10259 0.10705 0.10752 0.13105 0.15686 0.15770 0.15945 0.15968 0.15980 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16012 0.16019 0.16053 0.16101 0.16181 0.21567 0.21992 0.22015 0.22466 0.22526 0.22867 0.23096 0.23676 0.24348 0.24579 0.24652 0.24888 0.24961 0.24992 0.24998 0.25019 0.25066 0.25282 0.26442 0.26631 0.28930 0.30629 0.31491 0.34549 0.34666 0.34749 0.34788 0.35113 0.35167 0.35257 0.35580 0.35669 0.35678 0.35740 0.35749 0.35749 0.35764 0.35804 0.35809 0.35851 0.35940 0.37011 0.38334 0.41707 0.41954 0.43032 0.43216 0.43644 0.44303 0.45316 0.46688 0.47235 0.47249 0.47394 0.47777 0.47937 0.48077 0.48617 0.48775 0.50069 0.51580 0.55029 0.56410 0.57576 0.58013 0.58316 0.59053 0.61193 0.61697 0.62625 0.96609 1.04494 1.32531 -1.07906557e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64420 2.55730 2.57877 2.62870 2.55072 2.72501 2.51991 2.73101 2.30657 2.51989 2.51275 2.51291 2.52294 2.18378 2.65027 2.80768 2.64728 2.62468 2.78378 2.55760 2.63072 2.04786 2.63085 2.04761 2.63534 2.04866 2.04868 2.62499 2.05081 2.62006 2.04153 2.65185 2.61500 2.65013 2.69396 2.63517 2.04649 2.62628 2.04665 2.63722 2.04808 2.04718 2.04966 2.06286 2.05699 2.06283 2.05678 2.06434 2.06528 2.10077 2.07279 2.03705 2.02247 2.02160 2.01579 2.13150 2.04357 2.10789 2.12056 2.02847 2.13156 2.05230 2.14643 2.08319 2.12151 2.06867 2.09298 2.08621 2.07529 2.12167 2.09325 2.09068 2.09926 2.09004 2.09009 2.10304 2.08642 2.04267 2.15409 2.13121 1.98051 2.17136 2.12799 2.03599 2.11914 1.99972 2.13855 2.14272 2.07699 2.04332 2.16281 2.08278 2.08736 2.11076 2.08386 2.08925 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0.00015 0.00014 0.00018 0.00007 0.00002 -0.00003 -0.00001 0.00001 -0.00006 -0.00001 0.00011 -0.00004 0.00018 0.00002 0.00002 0.00009 -0.00004 0.00003 -0.00003 0.00002 0.00003 0.00009 -0.00013 -0.00007 0.00000 0.00007 0.00011 0.00004 0.00003 -0.00003 0.00015 0.00010 0.00023 0.00018 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00003 -0.00008 -0.00004 -0.00001 -0.00004 -0.00001 -0.00005 -0.00022 -0.00009 -0.00011 0.00002 0.00009 0.00007 -0.00004 -0.00006 -0.00017 -0.00007 -0.00008 0.00002 0.00016 0.00007 0.00007 -0.00002 0.00004 0.00005 -0.00006 -0.00005 -0.00001 -0.00005 0.00008 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00005 0.00004 0.00010 0.00002 0.00003 0.00003 0.00003 0.00006 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00006 -0.00007 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00005 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00008 0.00001 0.00005 -0.00007 -0.00000 -0.00001 -0.00008 0.00004 0.00003 -0.00009 0.00011 -0.00001 -0.00000 0.00012 -0.00011 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00005 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00004 -0.00004 0.00005 -0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00002 0.00004 -0.00001 0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00031 0.00008 0.00039 0.00044 -0.00054 -0.00054 0.00018 0.00013 0.00015 0.00014 0.00021 0.00016 0.00008 0.00008 0.00012 0.00038 0.00051 0.00041 0.00040 0.00041 0.00002 0.00003 0.00008 0.00001 -0.00011 -0.00006 -0.00007 0.00000 -0.00023 -0.00028 -0.00011 -0.00016 -0.00001 0.00018 -0.00013 0.00006 0.00011 0.00004 0.00023 0.00016 0.00006 0.00005 0.00010 0.00009 0.00001 -0.00004 -0.00018 -0.00022 0.00003 -0.00010 0.00022 0.00009 -0.00000 -0.00001 0.00007 0.00006 0.00002 -0.00001 0.00003 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 -0.00013 0.00001 -0.00014 -0.00000 0.00021 0.00015 0.00007 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 2.64417 2.55730 2.57880 2.62872 2.55067 2.72504 2.52001 2.73103 2.30659 2.51992 2.51278 2.51297 2.52292 2.18377 2.65023 2.80771 2.64729 2.62469 2.78383 2.55754 2.63069 2.04785 2.63082 2.04761 2.63533 2.04866 2.04868 2.62498 2.05078 2.62000 2.04152 2.65181 2.61499 2.65014 2.69396 2.63514 2.04649 2.62625 2.04665 2.63721 2.04808 2.04717 2.04967 2.06285 2.05697 2.06280 2.05678 2.06433 2.06528 2.10069 2.07280 2.03710 2.02240 2.02160 2.01577 2.13143 2.04361 2.10792 2.12046 2.02857 2.13155 2.05230 2.14655 2.08308 2.12146 2.06867 2.09302 2.08619 2.07527 2.12171 2.09326 2.09070 2.09922 2.09006 2.09010 2.10300 2.08638 2.04272 2.15409 2.13118 1.98052 2.17138 2.12803 2.03597 2.11913 1.99972 2.13851 2.14275 2.07694 2.04335 2.16283 2.08278 2.08735 2.11077 2.08385 2.08928 2.11005 2.08047 2.07962 2.12309 2.08939 2.08339 2.11040 2.10494 2.08409 2.09416 2.09686 2.08837 2.09794 2.21088 2.03699 2.03529 1.92729 1.83601 1.93165 1.92432 1.91713 1.92624 1.84930 1.92633 1.92188 1.92101 1.91992 1.92415 3.13025 3.13405 0.97245 -2.24508 0.44815 -2.69590 -0.24115 2.88833 -1.38634 1.82715 0.03346 -3.09302 1.04276 3.11874 -1.08392 -3.10663 0.02316 3.07520 0.99595 -1.13240 -3.09589 0.04832 -0.00378 3.13183 3.13845 0.00984 -0.02435 3.12322 -0.07951 -3.14065 3.08489 0.02375 -2.05482 1.03243 1.06314 -2.13279 -0.02032 3.12945 -3.13943 0.01034 -3.07705 0.07039 -0.01192 3.13552 3.06209 -0.06398 -0.02721 3.12991 0.03472 -3.09451 3.12106 -0.00817 0.00531 -3.13355 3.13862 -0.00025 -0.00413 -3.13943 3.13145 -0.00385 0.00735 -3.14059 -3.13699 -0.00173 3.08454 0.01234 -0.05961 -3.13182 -3.10008 0.02875 -0.02806 3.10077 -3.08338 0.05457 -0.01467 3.12328 3.07885 -0.06765 0.01033 -3.13617 0.00839 -3.13790 -3.12952 0.00738 0.00021 3.13907 -3.13635 0.00251 0.00193 3.13977 -3.13489 0.00294 -0.00634 3.13903 3.13800 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.001749 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.179345e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.3992 1.3533 1.3646 1.391 1.3498 1.442 1.3335 1.4452 1.2206 1.3335 1.3297 1.3298 1.3351 1.1556 1.4025 1.4858 1.4009 1.3889 1.4731 1.3534 1.3921 1.0837 1.3922 1.0835 1.3946 1.0841 1.0841 1.3891 1.0852 1.3865 1.0803 1.4033 1.3838 1.4024 1.4256 1.3945 1.083 1.3898 1.083 1.3956 1.0838 1.0833 1.0846 1.0916 1.0885 1.0916 1.0884 1.0924 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.3652 118.7621 116.7144 115.8788 115.8291 115.4962 122.1262 117.0879 120.773 121.499 116.2225 122.1291 117.588 122.9812 119.3581 121.5535 118.5258 119.919 119.5311 118.9056 121.5625 119.9341 119.7871 120.2786 119.7506 119.7533 120.4951 119.543 117.0365 123.4203 122.1091 113.4747 124.41 121.925 116.6537 121.4178 114.5756 122.53 122.769 119.0026 117.0737 123.9198 119.3344 119.5971 120.9376 119.3961 119.7054 120.8981 119.2026 119.1561 121.6407 119.7136 119.3695 120.9163 120.6038 119.4105 119.9855 120.1413 119.6564 120.2019 126.6745 116.711 116.6137 110.4289 105.1971 110.6746 110.2529 109.8438 110.3634 105.9553 110.3707 110.114 110.0665 110.0048 110.247 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 30 22 1 -1 179.3325 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 55.6947 -128.6588 25.7081 -154.4325 -13.8273 165.4819 -79.4399 104.68 1.9051 -177.2261 59.7415 178.686 -62.1107 -178.0187 1.2979 176.1726 57.0405 -64.9053 -177.3827 2.7673 -0.2214 179.4399 179.8263 0.5676 -1.3913 178.9471 -4.5425 -179.9302 176.7574 1.3697 -117.7321 59.1435 60.9209 -122.2035 -1.1705 179.302 -179.8893 0.5833 -176.3055 4.0305 -0.6888 179.6471 175.4445 -3.6636 -1.5485 179.3434 1.988 -177.2963 178.8108 -0.4735 0.3045 -179.5388 179.8255 -0.0178 -0.2377 -179.8758 179.4171 -0.2209 0.4247 -179.9399 -179.7328 -0.0974 176.7388 0.7065 -3.4077 -179.4399 -177.6332 1.6386 -1.6116 177.6603 -176.6631 3.1263 -0.8397 178.9497 176.4032 -3.8747 0.5907 -179.6872 0.4803 -179.7865 -179.3065 0.4266 0.0135 179.8571 -179.7014 0.1422 0.1109 179.8965 -179.618 0.1676 -0.364 179.8516 179.7933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0551060968 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 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0.000000 4.645312 0.000000 4.768457 5.513270 0.000000 2.913151 5.296799 4.000838 0.000000 4.459366 6.546846 2.230563 4.689992 0.000000 2.296867 4.031146 3.850408 4.231246 3.391713 0.000000 4.027094 2.294637 4.302345 5.260371 4.799617 2.360243 0.000000 5.512418 3.485520 3.478607 4.428960 5.463366 4.927564 3.848558 0.000000 2.415943 6.242648 3.681262 2.836921 2.829979 3.096020 5.129542 5.822239 0.000000 1.377220 5.851749 4.661248 3.125715 3.847408 2.738209 4.887734 6.209542 1.395051 0.000000 2.892289 5.530918 2.341392 2.329039 2.366622 3.036582 4.511977 4.489138 1.477643 2.510745 0.000000 3.658858 7.617274 4.388758 3.880361 3.079452 4.244749 6.369457 6.986376 1.393867 2.382124 2.497510 0.000000 2.350681 6.931248 5.937437 4.278080 4.794983 3.709855 5.947066 7.578326 2.430083 1.384487 3.788691 2.767701 0.000000 4.133004 8.485313 5.724383 4.857642 4.199348 4.935764 7.223776 8.231409 2.425262 2.758968 3.777806 1.385892 2.400084 0.000000 3.625062 8.185455 6.386704 5.021723 4.941037 4.715488 7.041594 8.489978 2.805136 2.393462 4.282692 2.400235 1.385888 1.387461 0.000000 1.335022 3.555342 4.222840 3.372317 4.164444 1.321955 2.692336 4.668411 3.007730 2.362102 2.967778 4.336565 3.430426 5.008287 4.643069 0.000000 3.959135 5.793151 1.330189 3.668920 1.210716 3.186956 4.367836 4.425803 2.511501 3.573374 1.468422 3.143550 4.756371 4.439653 5.109032 3.641149 0.000000 3.102246 5.067772 2.681308 1.320809 3.560183 3.656319 4.619763 3.730147 2.477697 3.166206 1.346994 3.548195 4.484943 4.762058 5.142691 3.166058 2.444238 0.000000 2.319765 2.328787 4.673477 3.589253 5.169080 2.382629 2.382888 4.027318 4.157830 3.574502 3.801069 5.539418 4.627352 6.280440 5.898957 1.384953 4.453164 3.533478 0.000000 3.542511 1.346026 4.650071 4.596125 5.366790 2.685163 1.318795 3.553334 5.058724 4.661917 4.459900 6.411276 5.745750 7.247755 6.962711 2.324470 4.708415 4.244829 1.381431 0.000000 5.846104 1.369123 5.815347 6.321019 7.027048 4.856016 2.671303 3.475575 7.200519 6.960286 6.332716 8.534802 8.085131 9.484697 9.285473 4.657594 6.322262 5.904791 3.577386 2.344798 0.000000 6.355811 2.386537 5.251731 6.298208 6.795375 5.289656 3.201179 2.576356 7.303133 7.325680 6.209629 8.576698 8.569640 9.669219 9.666427 5.188770 6.023021 5.711170 4.238954 3.086096 1.395255 0.000000 6.828941 2.379260 7.039745 7.606305 8.095129 5.727354 3.465118 4.800405 8.333918 7.978053 7.565628 9.659265 8.998926 10.529605 10.232586 5.622200 7.502762 7.220772 4.571453 3.328447 1.379301 2.409699 0.000000 7.702058 3.658105 6.105373 7.587228 7.704017 6.463483 4.280118 3.504268 8.527882 8.624123 7.376342 9.750428 9.871051 10.877014 10.931833 6.501148 7.009138 6.920837 5.604007 4.386452 2.413546 1.393372 2.790929 0.000000 8.088097 3.639655 7.687615 8.692056 8.864053 6.818930 4.472029 5.341557 9.416866 9.176469 8.539354 10.706823 10.238720 11.641089 11.428554 6.843202 8.306136 8.199595 5.849145 4.549225 2.386723 2.765634 1.388221 2.400598 0.000000 8.472558 4.138651 7.282374 8.687708 8.691201 7.141488 4.813574 4.819198 9.505832 9.465726 8.459790 10.750561 10.633739 11.801465 11.748786 7.223409 8.091574 8.073647 6.283918 4.979540 2.771480 2.399892 2.414160 1.383682 1.388307 0.000000 3.473803 3.477091 3.876711 5.045210 3.792026 1.319285 1.323245 4.511578 4.235673 4.039032 3.835208 5.357035 5.023442 6.141776 5.999601 2.241466 3.598664 4.310938 2.664133 2.237642 3.988051 4.390421 4.757858 5.431598 5.725593 6.019028 0.000000 5.974018 6.185893 1.424113 5.422411 2.654028 4.642866 4.758874 4.061250 4.864783 5.840185 3.665070 5.400695 7.044348 6.682585 7.410766 5.277583 2.355678 4.104147 5.699354 5.394499 6.205331 5.486616 7.303938 6.057901 7.733485 7.180462 4.356175 0.000000 3.959726 5.255659 4.772234 1.425233 5.889308 5.247772 5.779277 4.204776 4.259606 4.441631 3.597026 5.280647 5.541723 6.236328 6.348212 4.258112 4.768830 2.332318 4.016510 4.905553 6.227042 6.130622 7.522265 7.380985 8.559191 8.502139 5.866790 6.133096 0.000000 5.767859 2.765105 4.168955 5.193958 5.959468 4.931717 3.338483 1.152273 6.401811 6.611972 5.173447 7.633488 7.937539 8.813020 8.946875 4.741635 5.041615 4.545357 3.923829 3.102088 2.432905 1.424105 3.702204 2.450165 4.189512 3.709593 4.271862 4.574169 4.997616 0.000000 4.544806 8.135955 4.152517 4.237380 2.903597 4.891162 6.847158 7.049084 2.138949 3.365362 2.694537 1.082465 3.850124 2.138293 3.378800 5.077423 3.020231 3.719712 6.208145 6.966184 8.947627 8.826325 10.121158 9.923141 11.082186 10.995394 5.858433 5.042779 5.562580 7.790424 0.000000 2.556009 6.932499 6.747938 4.859738 5.690025 4.019920 6.108318 8.044672 3.402735 2.138175 4.648212 3.850241 1.082651 3.387354 2.151884 3.614353 5.628206 5.205689 4.667650 5.815225 8.144386 8.789816 8.945574 10.109097 10.238121 10.765984 5.282595 7.851091 5.985017 8.291565 4.932670 0.000000 5.214684 9.536531 6.418130 5.754355 4.782756 5.928093 8.211915 9.125811 3.400023 3.840983 4.637822 2.140997 3.383004 1.082054 2.147150 6.073585 5.152275 5.633193 7.351790 8.291857 10.505785 10.640473 11.556011 11.816860 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0.3173612 0.1030896 0.0970583 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= 782 781 781 782 782 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 9.93D-07 NBFU= 758 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= 782 780 780 781 782 MxSgAt= 47 MxSgA2= 47. 1 -3.02125790e+00 -5.72575960e-01 1.12006673e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000299695 -0.013994469 -0.000200440 0.001432025 -0.014843239 -0.001168132 0.009282765 -0.003561014 -0.009068683 -0.006243819 -0.007311199 0.003640260 -0.006645433 0.012840081 0.009673848 -0.008770330 0.006338217 0.004258007 0.009473104 0.007646836 0.001401443 -0.006218308 0.000045496 -0.005153547 -0.000011466 0.000369329 -0.001167618 -0.007587644 0.003203047 0.001036182 -0.001638727 0.001596017 0.000233311 -0.002064824 0.003268705 -0.003201165 -0.000510038 -0.003781516 0.003020557 -0.004348058 0.001887002 -0.000818281 -0.003467780 -0.001286507 0.003458589 0.007206485 -0.003521713 -0.000873401 -0.004021875 -0.011630993 -0.001735349 0.005275766 0.009148961 -0.003272646 0.000246885 -0.004608760 -0.000749477 -0.007136191 -0.004073447 -0.000446845 0.007308314 0.003895905 0.001116391 -0.004485974 0.000232200 -0.005457604 0.000926586 -0.003347723 0.003734237 0.002128545 0.003959493 -0.003650509 0.003737647 -0.000187206 0.003833180 0.003898157 0.002640207 -0.001097539 -0.000617060 0.009466723 0.004283697 0.005794304 0.010408625 -0.001115663 0.006163669 -0.007753115 -0.006654293 0.004880565 0.000720945 0.002660373 0.000765247 0.001106405 -0.000639176 0.001588816 -0.000500463 0.000104281 -0.001344925 0.000713084 -0.000104933 -0.001119632 -0.000416645 0.000949482 0.000193482 0.000082912 0.000794903 -0.000125009 0.000561024 -0.000241322 -0.001410427 -0.000611895 0.000276731 -0.000225873 0.000465573 -0.001016999 0.001098007 -0.000032592 0.000999151 0.001177090 0.000895047 -0.000195888 -0.000170955 0.001390441 0.000298146 -0.000904712 -0.001382634 0.002056502 0.001095179 -0.001249790 -0.001261136 -0.002554808 -0.000575257 0.000221519 -0.001298251 -0.001047838 0.001035639 0.000927307 0.001126524 0.001522743 -0.001378131 0.001709215 -0.001318524 0.014843239 0.004355831 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.36396360808 -1389.36396692084 -0.000003312754 -1389.36396690404 0.000000016797 -1389.36396696402 -0.000000059984 -1389.36396696580 -0.000000001780 -1389.36396696646 -0.000000000653 -1389.36396696641 0.000000000047 -1389.36396696641 -0.000000000004 -1389.36396696623 0.000000000187 -1389.36396697 9 1.383797002306e+03 -9.035150156612e+03 3.366332888867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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) PT107765.800S 2022-04-26T02:56:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.047921 0.040249 -0.017513 0.003593 -0.331674 0.020427 0.034601 -0.188198 0.397117 -0.103383 0.667778 -0.252704 -0.133144 -0.273093 -0.233526 -0.474257 -0.880215 -0.020789 0.129894 -0.716541 -0.750317 1.942181 0.057363 0.109830 -0.142425 -0.132733 0.089647 -0.210839 -0.252634 -1.379503 0.154232 0.156522 0.157149 0.161805 0.204623 0.186482 0.170815 0.173008 0.176173 0.172216 0.177324 0.177062 0.177945 0.172926 0.180900 0.179466 0.174238 -0.00000 -19.19438 -19.18359 -19.17615 -19.16661 -19.11166 -14.33014 -14.32839 -14.32561 -10.30682 -10.29839 -10.29518 -10.26798 -10.25639 -10.24993 -10.24552 -10.23185 -10.23072 -10.22179 -10.21602 -10.20562 -10.19918 -10.19666 -10.19564 -10.19363 -10.19262 -10.18851 -10.17960 -10.17944 -10.17878 -10.17496 -1.12190 -1.11158 -1.10810 -1.09004 -1.01948 -1.00055 -0.93273 -0.90651 -0.88692 -0.87151 -0.82102 -0.81659 -0.79467 -0.77699 -0.75615 -0.75192 -0.73568 -0.69754 -0.68791 -0.68357 -0.66283 -0.64508 -0.62704 -0.61654 -0.60806 -0.58714 -0.57415 -0.55577 -0.55229 -0.53906 -0.52137 -0.51507 -0.51152 -0.50410 -0.49584 -0.48993 -0.48318 -0.48091 -0.47686 -0.47468 -0.46984 -0.45991 -0.45531 -0.45266 -0.44128 -0.43514 -0.42191 -0.41878 -0.41498 -0.41157 -0.40565 -0.40421 -0.39817 -0.39043 -0.38704 -0.37214 -0.37161 -0.36858 -0.36449 -0.36385 -0.35701 -0.35625 -0.35146 -0.34559 -0.32508 -0.31111 -0.30210 -0.29157 -0.29019 -0.28006 -0.27936 -0.26967 -0.26890 -0.24899 -0.23701 -0.06699 -0.05188 -0.04264 -0.03494 -0.02820 -0.01987 -0.01070 0.00176 0.00891 0.01153 0.01633 0.01782 0.02318 0.02853 0.03309 0.03511 0.03792 0.04045 0.04441 0.04592 0.05219 0.05322 0.05561 0.05754 0.06151 0.06475 0.06640 0.06752 0.07119 0.07254 0.07369 0.07693 0.08461 0.08763 0.09129 0.09401 0.09670 0.10217 0.10518 0.10731 0.11086 0.11501 0.11675 0.11920 0.12280 0.12434 0.12608 0.12854 0.12980 0.13213 0.13646 0.13809 0.13888 0.14187 0.14532 0.14850 0.15017 0.15180 0.15724 0.15992 0.16027 0.16294 0.16485 0.17075 0.17183 0.17350 0.17678 0.17745 0.18285 0.18538 0.18868 0.18938 0.19107 0.19156 0.19602 0.19682 0.19998 0.20101 0.20331 0.20645 0.20772 0.21046 0.21125 0.21420 0.21652 0.21836 0.21907 0.22108 0.22300 0.22451 0.22782 0.22929 0.23258 0.23597 0.23814 0.23886 0.24248 0.24678 0.24880 0.25039 0.25210 0.25591 0.25858 0.25962 0.26110 0.26600 0.26863 0.27181 0.27258 0.27504 0.27567 0.27661 0.28021 0.28112 0.28451 0.28729 0.28995 0.29308 0.29755 0.29903 0.30012 0.30549 0.30743 0.31159 0.31491 0.31647 0.31913 0.32486 0.32734 0.33022 0.33065 0.33222 0.33562 0.33896 0.34423 0.34514 0.34797 0.35044 0.35255 0.35691 0.35868 0.35934 0.36185 0.36308 0.36891 0.37011 0.37773 0.38184 0.38731 0.39254 0.39278 0.40036 0.40501 0.40993 0.41451 0.41836 0.42240 0.42806 0.43991 0.44176 0.44595 0.44660 0.45161 0.45889 0.46502 0.46937 0.47053 0.47898 0.48955 0.49739 0.49828 0.50167 0.50918 0.51472 0.52385 0.52839 0.53058 0.53788 0.54254 0.54487 0.55061 0.55339 0.55647 0.56034 0.56196 0.56858 0.57349 0.57458 0.58338 0.58936 0.59540 0.60020 0.60544 0.60717 0.60807 0.61324 0.62053 0.62796 0.63267 0.64014 0.64954 0.65063 0.65283 0.65953 0.66193 0.66989 0.67248 0.67842 0.68054 0.68611 0.68983 0.69407 0.69554 0.70020 0.70075 0.70568 0.70829 0.71191 0.71555 0.71752 0.71983 0.72545 0.73194 0.73801 0.74037 0.74702 0.75150 0.75286 0.75549 0.75917 0.76367 0.76703 0.77382 0.77883 0.78374 0.79306 0.79389 0.80263 0.80304 0.80641 0.81176 0.81680 0.82603 0.83166 0.83489 0.83703 0.84374 0.84727 0.84774 0.85801 0.86060 0.86594 0.87601 0.89031 0.89420 0.89651 0.90986 0.91676 0.92528 0.92846 0.93303 0.94194 0.94606 0.95535 0.95742 0.96413 0.97094 0.97896 0.98313 0.99633 0.99769 1.00138 1.00919 1.01412 1.01959 1.02743 1.03207 1.04588 1.04672 1.05024 1.05468 1.05872 1.06377 1.06780 1.07040 1.07392 1.08242 1.08901 1.09551 1.10065 1.10439 1.11008 1.11405 1.12010 1.13043 1.13355 1.13760 1.13955 1.14652 1.15140 1.15364 1.16184 1.17147 1.17193 1.18647 1.20065 1.21212 1.21957 1.23422 1.24458 1.24911 1.25976 1.26675 1.27554 1.28759 1.30186 1.31216 1.31872 1.32650 1.33648 1.34178 1.35712 1.36213 1.37680 1.38556 1.38687 1.40646 1.41158 1.41485 1.42630 1.42773 1.44022 1.44683 1.46219 1.47105 1.47810 1.47959 1.48786 1.49325 1.49513 1.50984 1.51131 1.52053 1.52270 1.52750 1.53797 1.54601 1.55577 1.56022 1.56531 1.56825 1.57123 1.57401 1.58492 1.58766 1.59300 1.59839 1.60026 1.61150 1.63084 1.63296 1.64401 1.64752 1.65341 1.66020 1.66804 1.67257 1.67924 1.68050 1.69545 1.70056 1.71348 1.71745 1.72307 1.73124 1.73952 1.74392 1.74684 1.75569 1.75667 1.76275 1.76634 1.77450 1.77889 1.78103 1.78852 1.79954 1.80845 1.81984 1.82418 1.83201 1.83863 1.85295 1.85738 1.86399 1.86945 1.88414 1.89013 1.90077 1.90406 1.90609 1.90922 1.92241 1.93519 1.93709 1.94879 1.95422 1.95980 1.96267 1.97025 1.97691 1.97971 1.98946 1.99940 2.00467 2.02206 2.02870 2.03388 2.04216 2.04309 2.04819 2.05258 2.06440 2.07210 2.07966 2.09122 2.09734 2.10749 2.12184 2.13090 2.14944 2.15722 2.16564 2.16989 2.17800 2.19853 2.21341 2.22217 2.22432 2.23497 2.24330 2.24963 2.26966 2.28701 2.31988 2.32294 2.33544 2.34268 2.35004 2.35625 2.37675 2.40310 2.40366 2.41759 2.42430 2.42806 2.44468 2.44922 2.45549 2.47614 2.49523 2.50915 2.51077 2.52840 2.53533 2.55498 2.56956 2.57197 2.58184 2.58942 2.59602 2.59986 2.63388 2.63908 2.66227 2.66620 2.67253 2.67738 2.68311 2.69417 2.69730 2.70566 2.71090 2.71972 2.72949 2.73242 2.73521 2.74573 2.74920 2.75899 2.76442 2.77939 2.78364 2.78943 2.79308 2.79792 2.80420 2.81110 2.81516 2.82227 2.82268 2.83098 2.83451 2.84139 2.84702 2.84870 2.86154 2.87638 2.88484 2.88895 2.89184 2.90862 2.91308 2.91793 2.92259 2.94442 2.94953 2.97172 2.98740 2.99249 3.00024 3.01018 3.01538 3.03180 3.04902 3.05373 3.06582 3.07676 3.08404 3.08902 3.10621 3.10781 3.12004 3.12401 3.13209 3.13741 3.14570 3.15527 3.17547 3.19136 3.20726 3.21676 3.22563 3.23890 3.25015 3.25474 3.26478 3.28885 3.32175 3.32994 3.35272 3.36054 3.37681 3.38212 3.38934 3.40155 3.40490 3.44450 3.45615 3.48950 3.52813 3.54985 3.55313 3.57569 3.59622 3.59784 3.60411 3.62118 3.66087 3.66548 3.71887 3.74647 3.75909 3.79588 3.80168 3.82653 3.84654 3.86257 3.87395 3.90182 3.99407 4.00128 4.01952 4.02609 4.03797 4.04178 4.04358 4.07880 4.08401 4.08915 4.09836 4.11474 4.14771 4.15420 4.17066 4.18768 4.19609 4.24675 4.29799 4.34516 4.43263 4.47103 4.59519 4.66158 4.82286 4.84614 4.91442 5.07443 5.09104 5.12867 5.14585 5.18864 5.26648 5.27271 5.42454 5.43547 5.45238 5.46375 5.65719 5.79983 5.86068 5.89924 5.98647 23.55235 23.60969 23.74217 23.78881 23.87117 23.91781 23.93235 23.93352 23.94025 23.94940 23.95358 23.97010 23.99122 24.03022 24.04726 24.07996 24.09566 24.11391 24.17103 24.18061 24.20574 24.46501 35.64219 35.69200 35.89502 49.93465 49.94842 49.96495 49.98883 50.05525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.014925 0.021427 -0.031073 -0.015780 -0.333203 0.024311 0.044946 -0.186498 0.355903 -0.073997 0.728481 -0.271372 -0.138064 -0.271252 -0.237098 -0.422426 -0.904257 -0.053792 0.028744 -0.580261 -0.763262 1.935154 0.041061 0.106890 -0.138014 -0.158877 0.068360 -0.208849 -0.256439 -1.335099 0.157692 0.159372 0.159582 0.164504 0.212280 0.192840 0.173878 0.175165 0.178621 0.174497 0.182459 0.177984 0.180182 0.174542 0.183592 0.185212 0.177009 -0.00000 -3.09013508e+00 -5.86959831e-01 9.69465564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8543 -1.4919 2.4641 8.3659 -132.0389 -161.2870 -170.1963 -4.4658 14.7873 0.6492 22.4685 -6.7796 -15.6888 -4.4658 14.7873 0.6492 -197.0527 17.6838 69.0953 -19.5917 -15.6328 -60.4055 -7.9598 -12.5609 -12.1862 15.6027 -9057.4254 -2392.8209 -1647.7166 -109.4310 201.6023 -28.9863 -48.2380 147.1529 -36.0656 -2104.4549 -2360.9857 -768.1316 134.2068 68.7474 6.9860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-FUENTE APULGAR Optimization azoxystrobin_E CONF15 octanol EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 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Optimization azoxystrobin_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octanol/CONF15/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.3992 1.3533 1.3646 1.391 1.3498 1.442 1.3335 1.4452 1.2206 1.3335 1.3297 1.3298 1.3351 1.1556 1.4025 1.4858 1.4009 1.3889 1.4731 1.3534 1.3921 1.0837 1.3922 1.0835 1.3946 1.0841 1.0841 1.3891 1.0852 1.3865 1.0803 1.4033 1.3838 1.4024 1.4256 1.3945 1.083 1.3898 1.083 1.3956 1.0838 1.0833 1.0846 1.0916 1.0885 1.0916 1.0884 1.0924 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.3652 118.7621 116.7144 115.8788 115.8291 115.4962 122.1262 117.0879 120.773 121.499 116.2225 122.1291 117.588 122.9812 119.3581 121.5535 118.5258 119.919 119.5311 118.9056 121.5625 119.9341 119.7871 120.2786 119.7506 119.7533 120.4951 119.543 117.0365 123.4203 122.1091 113.4747 124.41 121.925 116.6537 121.4178 114.5756 122.53 122.769 119.0026 117.0737 123.9198 119.3344 119.5971 120.9376 119.3961 119.7054 120.8981 119.2026 119.1561 121.6407 119.7136 119.3695 120.9163 120.6038 119.4105 119.9855 120.1413 119.6564 120.2019 126.6745 116.711 116.6137 110.4289 105.1971 110.6746 110.2529 109.8438 110.3634 105.9553 110.3707 110.114 110.0665 110.0048 110.247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 8 8 30 30 22 22 1 1 -1 -2 179.3325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5631 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 55.6947 -128.6588 25.7081 -154.4325 -13.8273 165.4819 -79.4399 104.68 1.9051 -177.2261 59.7415 178.686 -62.1107 -178.0187 1.2979 176.1726 57.0405 -64.9053 -177.3827 2.7673 -0.2214 179.4399 179.8263 0.5676 -1.3913 178.9471 -4.5425 -179.9302 176.7574 1.3697 -117.7321 59.1435 60.9209 -122.2035 -1.1705 179.302 -179.8893 0.5833 -176.3055 4.0305 -0.6888 179.6471 175.4445 -3.6636 -1.5485 179.3434 1.988 -177.2963 178.8108 -0.4735 0.3045 -179.5388 179.8255 -0.0178 -0.2377 -179.8758 179.4171 -0.2209 0.4247 -179.9399 -179.7328 -0.0974 176.7388 0.7065 -3.4077 -179.4399 -177.6332 1.6386 -1.6116 177.6603 -176.6631 3.1263 -0.8397 178.9497 176.4032 -3.8747 0.5907 -179.6872 0.4803 -179.7865 -179.3065 0.4266 0.0135 179.8571 -179.7014 0.1422 0.1109 179.8965 -179.618 0.1676 -0.364 179.8516 179.7933 0.0089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00334 0.00425 0.00469 0.00759 0.00994 0.01190 0.01235 0.01477 0.01679 0.01739 0.01745 0.01756 0.01775 0.01835 0.01907 0.01947 0.02112 0.02181 0.02288 0.02356 0.02447 0.02468 0.02484 0.02587 0.02640 0.02755 0.02827 0.02894 0.02909 0.02933 0.02994 0.04009 0.04502 0.04992 0.05708 0.06125 0.07558 0.07937 0.08260 0.08386 0.08395 0.08454 0.09074 0.10066 0.10733 0.10743 0.11292 0.11338 0.12094 0.12169 0.12223 0.12287 0.12313 0.12603 0.13372 0.13668 0.15681 0.17266 0.17322 0.17645 0.18255 0.18482 0.18529 0.18586 0.18608 0.18777 0.18841 0.19117 0.19308 0.19375 0.19764 0.20334 0.20487 0.22038 0.22255 0.22406 0.23159 0.23315 0.23639 0.23781 0.24419 0.24599 0.27091 0.28501 0.29453 0.31009 0.32150 0.32950 0.33337 0.33456 0.33548 0.33685 0.34008 0.34419 0.34472 0.35076 0.35472 0.35554 0.35618 0.35699 0.35801 0.35858 0.35919 0.35952 0.36034 0.36060 0.36177 0.36506 0.36631 0.36853 0.39872 0.40204 0.42008 0.42345 0.42649 0.43731 0.44912 0.45294 0.45798 0.46106 0.46534 0.46570 0.46766 0.49305 0.50673 0.51074 0.51263 0.52484 0.53241 0.58942 0.59074 0.78856 1.08079 1.22869 Angle between quadratic step and forces= 78.25 degrees. 1 2 3 0.00168834 0.00000315 0.00000000 0.00000253 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64420 2.55730 2.57877 2.62870 2.55072 2.72501 2.51991 2.73101 2.30657 2.51989 2.51275 2.51291 2.52294 2.18378 2.65027 2.80768 2.64728 2.62468 2.78378 2.55760 2.63072 2.04786 2.63085 2.04761 2.63534 2.04866 2.04868 2.62499 2.05081 2.62006 2.04153 2.65185 2.61500 2.65013 2.69396 2.63517 2.04649 2.62628 2.04665 2.63722 2.04808 2.04718 2.04966 2.06286 2.05699 2.06283 2.05678 2.06434 2.06528 2.10077 2.07279 2.03705 2.02247 2.02160 2.01579 2.13150 2.04357 2.10789 2.12056 2.02847 2.13156 2.05230 2.14643 2.08319 2.12151 2.06867 2.09298 2.08621 2.07529 2.12167 2.09325 2.09068 2.09926 2.09004 2.09009 2.10304 2.08642 2.04267 2.15409 2.13121 1.98051 2.17136 2.12799 2.03599 2.11914 1.99972 2.13855 2.14272 2.07699 2.04332 2.16281 2.08278 2.08736 2.11076 2.08386 2.08925 2.11007 2.08048 2.07967 2.12303 2.08940 2.08339 2.11039 2.10493 2.08411 2.09414 2.09686 2.08840 2.09792 2.21089 2.03699 2.03529 1.92735 1.83604 1.93164 1.92428 1.91714 1.92621 1.84927 1.92633 1.92185 1.92102 1.91995 1.92417 3.12994 3.13397 0.97206 -2.24552 0.44869 -2.69535 -0.24133 2.88820 -1.38649 1.82701 0.03325 -3.09318 1.04269 3.11866 -1.08404 -3.10701 0.02265 3.07479 0.99554 -1.13281 -3.09591 0.04830 -0.00386 3.13182 3.13856 0.00991 -0.02428 3.12322 -0.07928 -3.14037 3.08500 0.02391 -2.05481 1.03225 1.06327 -2.13285 -0.02043 3.12941 -3.13966 0.01018 -3.07711 0.07035 -0.01202 3.13543 3.06208 -0.06394 -0.02703 3.13013 0.03470 -3.09440 3.12084 -0.00826 0.00531 -3.13354 3.13855 -0.00031 -0.00415 -3.13942 3.13142 -0.00386 0.00741 -3.14054 -3.13693 -0.00170 3.08467 0.01233 -0.05948 -3.13182 -3.10028 0.02860 -0.02813 3.10076 -3.08335 0.05456 -0.01466 3.12326 3.07882 -0.06763 0.01031 -3.13613 0.00838 -3.13787 -3.12949 0.00745 0.00024 3.13910 -3.13638 0.00248 0.00194 3.13979 -3.13493 0.00292 -0.00635 3.13900 3.13799 0.00016 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2895.7053779272 47 47 47 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 -0.0553224801 PCM SMD-Coulomb. 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0.3173612 0.1030896 0.0970583 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 9.93D-07 NBFU= 758 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= 783 783 783 783 783 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36396696656 -1389.36396696638 0.000000000180 -1389.36396697 2 1.383797002403e+03 -9.035150157372e+03 3.366332889529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14595 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 750000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.86D-14 1.00D-09 XBig12= 4.03D+02 6.73D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.86D-14 1.00D-09 XBig12= 7.72D+01 1.87D+00. 141 vectors produced by pass 2 Test12= 6.86D-14 1.00D-09 XBig12= 1.72D+00 1.31D-01. 141 vectors produced by pass 3 Test12= 6.86D-14 1.00D-09 XBig12= 1.04D-02 1.50D-02. 141 vectors produced by pass 4 Test12= 6.86D-14 1.00D-09 XBig12= 2.70D-05 5.79D-04. 132 vectors produced by pass 5 Test12= 6.86D-14 1.00D-09 XBig12= 5.11D-08 1.99D-05. 66 vectors produced by pass 6 Test12= 6.86D-14 1.00D-09 XBig12= 9.02D-11 6.63D-07. 3 vectors produced by pass 7 Test12= 6.86D-14 1.00D-09 XBig12= 1.46D-13 3.11D-08. 1 vectors produced by pass 8 Test12= 6.86D-14 1.00D-09 XBig12= 2.34D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 907 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 404.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 502.912 -9.859 368.596 0.674 -2.656 342.735 531.251 -0.752 430.714 3.101 -7.405 406.937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84777S 2022-04-26T05:53:31.000 -19.19438 -19.18359 -19.17615 -19.16661 -19.11166 -14.33014 -14.32839 -14.32561 -10.30682 -10.29839 -10.29518 -10.26798 -10.25639 -10.24993 -10.24552 -10.23185 -10.23072 -10.22179 -10.21602 -10.20562 -10.19918 -10.19666 -10.19564 -10.19363 -10.19262 -10.18851 -10.17960 -10.17944 -10.17878 -10.17496 -1.12190 -1.11158 -1.10810 -1.09004 -1.01948 -1.00055 -0.93273 -0.90651 -0.88692 -0.87151 -0.82102 -0.81659 -0.79467 -0.77699 -0.75615 -0.75192 -0.73568 -0.69754 -0.68791 -0.68357 -0.66283 -0.64508 -0.62704 -0.61654 -0.60806 -0.58714 -0.57415 -0.55577 -0.55229 -0.53906 -0.52137 -0.51507 -0.51152 -0.50410 -0.49584 -0.48993 -0.48318 -0.48091 -0.47686 -0.47468 -0.46984 -0.45991 -0.45531 -0.45266 -0.44128 -0.43514 -0.42191 -0.41878 -0.41498 -0.41157 -0.40565 -0.40421 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2.63908 2.66227 2.66620 2.67253 2.67738 2.68311 2.69417 2.69730 2.70566 2.71090 2.71972 2.72949 2.73242 2.73521 2.74573 2.74920 2.75899 2.76442 2.77939 2.78364 2.78943 2.79308 2.79792 2.80420 2.81110 2.81516 2.82227 2.82268 2.83098 2.83451 2.84139 2.84702 2.84870 2.86154 2.87638 2.88484 2.88895 2.89184 2.90862 2.91308 2.91793 2.92259 2.94442 2.94953 2.97172 2.98740 2.99249 3.00024 3.01018 3.01538 3.03180 3.04902 3.05373 3.06582 3.07676 3.08404 3.08902 3.10621 3.10781 3.12004 3.12401 3.13209 3.13741 3.14570 3.15527 3.17547 3.19136 3.20726 3.21676 3.22563 3.23890 3.25015 3.25474 3.26478 3.28885 3.32175 3.32994 3.35272 3.36054 3.37681 3.38212 3.38934 3.40155 3.40490 3.44450 3.45615 3.48950 3.52813 3.54985 3.55313 3.57569 3.59622 3.59784 3.60411 3.62118 3.66087 3.66548 3.71887 3.74647 3.75909 3.79588 3.80168 3.82653 3.84654 3.86257 3.87395 3.90182 3.99407 4.00128 4.01952 4.02609 4.03797 4.04178 4.04358 4.07880 4.08401 4.08915 4.09836 4.11474 4.14771 4.15420 4.17066 4.18768 4.19609 4.24675 4.29799 4.34516 4.43263 4.47103 4.59519 4.66158 4.82286 4.84614 4.91442 5.07443 5.09104 5.12867 5.14585 5.18864 5.26648 5.27271 5.42454 5.43547 5.45238 5.46375 5.65719 5.79983 5.86068 5.89924 5.98647 23.55235 23.60969 23.74217 23.78881 23.87117 23.91781 23.93235 23.93352 23.94025 23.94940 23.95358 23.97010 23.99122 24.03022 24.04726 24.07996 24.09566 24.11391 24.17103 24.18061 24.20574 24.46501 35.64219 35.69200 35.89502 49.93465 49.94842 49.96495 49.98883 50.05525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.014925 0.021427 -0.031073 -0.015780 -0.333203 0.024311 0.044946 -0.186498 0.355903 -0.073997 0.728482 -0.271372 -0.138064 -0.271252 -0.237098 -0.422426 -0.904257 -0.053792 0.028744 -0.580261 -0.763262 1.935154 0.041061 0.106890 -0.138014 -0.158877 0.068360 -0.208849 -0.256439 -1.335099 0.157692 0.159372 0.159582 0.164504 0.212280 0.192840 0.173878 0.175165 0.178621 0.174497 0.182459 0.177984 0.180182 0.174542 0.183592 0.185212 0.177009 -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 24 25 26 27 28 29 30 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C 0.014925 0.021427 -0.031073 -0.015780 -0.333203 0.024311 0.044946 -0.186498 0.355903 -0.073997 0.728482 -0.113680 0.021308 -0.111669 -0.072593 -0.422426 -0.904257 0.158487 0.221584 -0.580261 -0.763262 1.935154 0.214939 0.282055 0.040607 0.015620 0.250820 0.323859 0.289374 -1.335099 0.00000 -3.09013496e+00 -5.86959681e-01 9.69465232e-01 5.02911825e+02 -9.85852047e+00 3.68596370e+02 6.74458100e-01 -2.65644573e+00 3.42735170e+02 -9.6194 -0.0006 0.0001 0.0009 5.4575 9.3932 13.7312 26.8583 33.5027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2999 25.5698 33.2542 41.9648 56.5667 65.1398 74.1736 75.5770 78.0667 91.2033 106.9402 115.5497 132.0629 141.1140 147.6702 171.4378 171.7317 184.9194 186.5122 208.9984 238.7587 256.0260 267.3668 290.8721 300.2898 328.5699 369.6763 372.0231 396.4424 403.7581 414.2642 437.5848 464.7638 471.4413 485.4052 500.9631 535.0575 567.3895 580.4462 586.9866 597.8661 617.8036 625.8231 647.4709 658.6465 699.2122 727.9383 739.7080 761.3683 763.6161 772.3650 776.3316 782.7002 788.1787 792.2725 826.8120 839.8920 860.1674 882.7093 884.8165 900.0846 928.2840 961.6303 969.7320 982.2678 990.0492 992.7820 1002.4339 1002.5727 1007.7402 1016.3335 1053.7382 1054.6649 1068.2654 1119.7830 1124.9162 1152.5470 1154.4771 1169.7999 1172.1699 1179.3821 1183.5286 1195.7548 1203.0540 1210.1305 1220.6136 1241.2582 1275.5361 1278.2528 1288.9048 1295.2398 1296.4125 1304.9369 1321.5355 1327.3988 1344.9581 1394.5247 1417.0471 1464.7480 1471.7234 1473.1106 1477.1933 1478.2890 1481.7019 1483.9760 1485.6024 1486.1531 1508.1368 1516.3840 1593.4486 1602.5554 1608.9925 1614.6574 1641.5610 1646.7853 1660.3321 1687.1649 2328.2108 3035.5167 3045.6799 3112.5833 3122.0994 3154.2790 3154.8964 3170.9096 3178.1206 3181.4174 3182.0354 3183.0965 3190.5587 3193.9863 3197.5127 3203.5433 3207.7479 3228.8168 6.5083 5.0956 7.0602 5.7436 6.2429 5.3260 5.5079 4.8619 3.6967 3.6431 1.6368 3.9083 5.5947 7.8380 2.7918 3.9380 4.9961 4.8955 1.1627 6.6386 6.6874 7.2359 5.7717 3.8944 5.2576 4.1418 4.5551 7.2251 6.7437 4.2075 5.6814 8.3554 3.9914 2.9963 3.8192 8.2734 4.4246 5.1603 5.0742 7.5728 6.3385 6.9780 7.4468 5.5559 6.3805 7.6541 3.5225 5.7580 3.6712 2.9132 1.9828 2.2912 3.0771 2.5667 3.8975 3.7493 4.4031 2.0731 5.8019 1.7666 1.6411 5.5809 1.5363 1.4277 1.3808 1.4923 6.9140 3.4459 1.3181 6.8627 1.3301 2.1617 3.1149 3.5162 2.1841 2.2515 2.2572 2.0120 1.2717 1.2721 1.1118 1.1423 1.8210 2.4516 1.5733 3.3157 3.3017 3.3764 4.6435 2.4749 2.0973 1.8884 6.0092 6.1674 7.6703 1.6913 10.4476 1.5126 2.0658 1.3516 1.4154 1.5551 1.0551 1.8595 1.0837 1.0546 1.1238 2.6594 2.6863 9.0747 5.9280 6.3931 7.0702 6.5457 6.4720 5.6710 11.1626 12.6788 1.0311 1.0300 1.1087 1.1083 1.1062 1.1050 1.0868 1.0936 1.0904 1.0928 1.0882 1.0943 1.0913 1.0978 1.0948 1.0982 1.0954 0.0004 0.0020 0.0046 0.0060 0.0118 0.0133 0.0179 0.0164 0.0133 0.0179 0.0110 0.0307 0.0575 0.0920 0.0359 0.0682 0.0868 0.0986 0.0238 0.1708 0.2246 0.2795 0.2431 0.1941 0.2793 0.2634 0.3668 0.5892 0.6245 0.4041 0.5745 0.9426 0.5080 0.3924 0.5302 1.2233 0.7463 0.9788 1.0073 1.5373 1.3349 1.5692 1.7184 1.3723 1.6308 2.2048 1.0997 1.8563 1.2538 1.0008 0.6969 0.8136 1.1107 0.9394 1.4414 1.5101 1.8300 0.9037 2.6635 0.8149 0.7833 2.8335 0.8370 0.7910 0.7850 0.8618 4.0150 2.0401 0.7806 4.1062 0.8095 1.4142 2.0414 2.3642 1.6136 1.6787 1.7666 1.5800 1.0253 1.0298 0.9112 0.9427 1.5340 2.0906 1.3574 2.9106 2.9972 3.2366 4.4702 2.4224 2.0731 1.8700 6.0290 6.3461 7.9628 1.8026 11.9706 1.7896 2.6114 1.7249 1.8097 1.9993 1.3585 2.4052 1.4060 1.3714 1.4624 3.5638 3.6393 13.5756 8.9698 9.7515 10.8603 10.3925 10.3410 9.2109 18.7211 40.4925 5.5977 5.6291 6.3285 6.3651 6.4844 6.4802 6.4385 6.5080 6.5026 6.5193 6.4960 6.5635 6.5596 6.6132 6.6197 6.6577 6.7284 3.0261 1.7321 1.3865 0.8154 6.5840 2.0042 1.0523 1.7521 4.9572 1.2889 0.2973 0.4307 4.5302 12.3882 3.0895 5.3845 0.1888 4.1078 0.1501 0.6576 0.8838 10.5339 2.6768 23.6789 2.1345 9.5702 31.8235 6.2428 9.9301 2.1660 15.2287 3.5072 27.5257 11.4108 2.6269 0.8101 4.8980 4.4453 7.2427 5.3940 2.6005 11.8966 0.3571 6.3198 1.0732 21.0308 14.3350 10.3508 15.0527 3.2986 81.3913 24.5556 48.0411 53.8805 10.6572 35.8693 11.1719 78.1883 15.3279 11.6320 6.9492 35.8976 8.8361 9.4125 2.7045 4.5952 50.8840 121.1074 0.6775 50.1959 0.2176 10.1532 47.3116 74.1274 46.0737 117.5884 490.6725 720.5153 9.9492 1.1950 6.2281 2.3596 253.5275 209.0567 199.6022 292.1918 190.3279 419.7942 217.1733 206.1112 137.8215 305.8969 8.5642 10.7197 2.0979 9.0421 177.5759 0.7256 447.7167 175.2237 29.8730 12.8663 15.4901 42.4270 10.3055 16.2068 31.0404 75.9430 55.2441 233.6944 485.1483 97.3552 553.8531 28.6645 49.0467 599.1565 492.4059 175.1188 74.2058 41.0622 28.9339 28.7010 15.7270 14.2257 0.4805 7.7147 11.0992 12.8316 1.6495 16.8037 5.2050 8.3117 1.8404 2.8053 2.1306 -0.01 0.01 -0.00 -0.00 0.07 0.06 0.07 0.02 0.11 0.11 -0.03 0.03 0.03 0.03 0.06 -0.02 0.04 0.02 -0.01 0.06 0.04 -0.15 0.20 -0.18 0.03 -0.02 -0.01 -0.00 -0.02 -0.03 0.06 -0.01 0.04 0.04 -0.05 -0.04 -0.03 -0.04 -0.07 0.01 -0.07 -0.08 -0.03 -0.06 -0.10 -0.01 0.03 0.02 0.05 0.02 0.07 0.10 -0.01 0.06 -0.01 0.05 0.03 -0.01 0.06 0.04 -0.03 -0.00 0.01 -0.09 0.01 -0.09 0.00 -0.09 0.05 -0.12 -0.07 -0.14 -0.02 -0.17 0.00 -0.09 -0.16 -0.09 -0.02 0.05 0.03 0.04 0.03 0.13 0.16 -0.02 0.07 -0.12 0.11 -0.14 0.06 -0.05 -0.02 -0.06 -0.04 -0.09 0.01 -0.09 -0.11 -0.05 -0.08 -0.14 0.12 0.00 0.10 -0.00 0.05 0.03 0.05 -0.10 0.13 -0.17 -0.05 -0.21 0.00 -0.24 0.04 -0.11 -0.22 -0.12 -0.02 0.05 0.03 0.02 0.04 0.13 0.05 0.02 0.16 0.04 0.03 0.13 0.12 -0.07 0.02 0.13 0.07 0.11 0.25 -0.04 0.10 -0.01 0.02 0.06 -0.02 0.00 -0.03 -0.10 -0.09 0.04 0.15 0.06 0.07 -0.11 -0.03 0.01 0.01 -0.04 0.02 0.01 -0.05 -0.03 -0.02 -0.06 0.10 -0.01 0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.03 -0.02 0.01 -0.06 -0.03 0.00 -0.01 -0.04 -0.00 -0.09 -0.04 -0.00 -0.06 -0.00 -0.00 0.04 -0.07 -0.04 0.03 0.07 0.02 0.07 -0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.03 -0.05 0.01 0.02 -0.02 0.02 0.06 -0.11 0.04 0.05 -0.05 0.04 0.09 -0.14 0.05 0.09 -0.11 0.02 -0.06 -0.01 -0.17 -0.14 0.05 0.23 0.08 0.13 -0.01 -0.02 0.04 -0.02 0.01 -0.08 -0.03 0.00 0.01 -0.04 -0.00 -0.14 -0.05 -0.00 -0.09 0.07 0.01 0.11 -0.03 0.05 0.04 0.01 0.06 -0.13 0.04 0.05 -0.03 0.06 0.12 -0.19 0.07 0.11 -0.14 0.03 -0.09 -0.02 -0.17 -0.16 0.06 -0.18 -0.18 0.06 -0.22 -0.10 0.02 0.28 0.10 0.12 0.22 0.06 0.21 0.26 0.10 0.10 0.06 -0.08 -0.06 0.09 0.17 0.13 -0.08 -0.08 0.01 -0.08 -0.12 -0.04 -0.10 -0.07 -0.02 0.03 -0.10 -0.05 0.04 0.02 0.04 -0.09 0.23 0.05 -0.02 -0.02 -0.01 0.04 -0.02 -0.03 -0.06 -0.07 -0.01 -0.04 0.04 0.02 0.08 0.03 -0.03 -0.00 0.10 0.02 0.06 0.09 0.00 0.05 -0.06 -0.03 -0.08 -0.07 -0.01 -0.08 -0.11 -0.03 0.07 0.01 0.02 0.06 0.06 0.06 0.07 0.11 0.06 0.01 0.11 0.02 0.13 0.05 0.05 0.00 0.06 -0.05 0.12 -0.00 -0.02 0.06 0.00 -0.07 0.03 -0.06 -0.01 -0.13 -0.11 0.01 -0.10 -0.17 -0.06 -0.04 0.17 0.04 -0.09 0.05 0.03 0.13 0.03 -0.04 -0.02 0.14 0.05 0.09 0.13 0.01 -0.11 -0.14 -0.04 0.09 0.05 0.04 0.17 0.05 0.08 -0.04 0.06 -0.09 0.16 -0.04 -0.04 0.05 -0.04 -0.12 0.01 -0.10 -0.03 -0.15 -0.14 0.03 -0.13 -0.13 0.03 -0.16 -0.10 -0.03 -0.12 -0.20 -0.09 -0.10 -0.15 -0.09 -0.10 -0.20 -0.02 0.00 0.00 0.09 -0.01 -0.04 0.05 0.10 0.20 0.13 -0.05 -0.01 -0.01 -0.11 -0.04 -0.03 -0.00 -0.11 0.04 -0.00 -0.14 0.02 0.07 -0.02 -0.03 -0.04 0.01 -0.03 -0.02 0.01 0.03 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8917,-1.648,1.114;2.7537,-1.4192,.576;-.6597,2.1136,-1.6316;-1.8427,-1.7099,-1.8095;-2.262,2.7014,-.1652;-.7469,.2459,1.8151;1.61,.3773,1.5006;2.0397,.1476,-2.4805;-3.2719,.0203,-.0206;-3.0976,-.9522,.9749;-2.1645,.4395,-.918;-4.5385,.6101,-.1213;-4.1332,-1.3452,1.8129;-5.5869,.2314,.7126;-5.3859,-.7525,1.6802;-.7292,-.9756,1.2805;-1.7313,1.8462,-.8557;-1.5089,-.4213,-1.7309;.4348,-1.6173,.8769;1.5867,-.8562,1.0044;3.8654,-.6022,.3984;3.9692,.1737,-.7663;4.89,-.6306,1.328;5.1216,.9438,-.9799;6.0339,.1347,1.1034;6.1483,.9217,-.0434;.4296,.8605,1.8949;-.1383,3.4569,-1.5762;-1.0274,-2.5204,-2.6854;2.9072,.1661,-1.7172;-4.6958,1.3727,-.875;-3.9419,-2.1057,2.5607;-6.5578,.7017,.6047;-6.1962,-1.0551,2.3338;-.6749,-.0961,-2.3444;.4316,-2.604,.4371;4.7815,-1.2435,2.2143;5.1998,1.5452,-1.8772;6.8374,.1168,1.8304;7.0388,1.5156,-.2102;.4303,1.8588,2.319;.1723,3.7034,-.5592;.7218,3.4568,-2.2433;-.8854,4.1747,-1.9198;-1.392,-3.54,-2.5749;.0223,-2.4634,-2.3885;-1.1461,-2.191,-3.7207; Gaussian 16 26-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8917,-1.648,1.114;2.7537,-1.4192,.576;-.6597,2.1136,-1.6316;-1.8426,-1.7099,-1.8095;-2.262,2.7014,-.1652;-.7469,.2459,1.8151;1.61,.3773,1.5006;2.0397,.1476,-2.4805;-3.2719,.0203,-.0206;-3.0976,-.9522,.9749;-2.1645,.4395,-.918;-4.5385,.6101,-.1213;-4.1332,-1.3452,1.8129;-5.5869,.2314,.7126;-5.3859,-.7525,1.6802;-.7292,-.9756,1.2805;-1.7313,1.8462,-.8557;-1.5089,-.4213,-1.7309;.4348,-1.6173,.8769;1.5867,-.8562,1.0044;3.8654,-.6022,.3984;3.9692,.1737,-.7663;4.89,-.6306,1.328;5.1216,.9438,-.9799;6.0339,.1347,1.1034;6.1483,.9217,-.0434;.4296,.8605,1.8949;-.1383,3.4569,-1.5762;-1.0274,-2.5204,-2.6854;2.9072,.1661,-1.7172;-4.6958,1.3727,-.875;-3.9419,-2.1057,2.5607;-6.5578,.7017,.6047;-6.1962,-1.0551,2.3338;-.6749,-.0961,-2.3444;.4316,-2.604,.4371;4.7815,-1.2435,2.2143;5.1998,1.5452,-1.8772;6.8374,.1168,1.8304;7.0388,1.5156,-.2102;.4303,1.8588,2.319;.1723,3.7034,-.5592;.7218,3.4568,-2.2433;-.8854,4.1747,-1.9198;-1.392,-3.54,-2.5749;.0223,-2.4634,-2.3885;-1.1461,-2.191,-3.7207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octa #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 azoxystrobin_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2895.7053779272 47 47 47 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 -0.0553224801 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.681992 0.000000 4.817238 5.385667 0.000000 2.924617 5.186674 4.006271 0.000000 4.548704 6.533409 2.250145 4.726446 0.000000 2.321422 4.069613 3.921178 4.261921 3.499499 0.000000 4.063631 2.321672 4.239912 5.218633 4.813365 2.381410 0.000000 5.621472 3.508171 3.445618 4.355876 5.512409 5.121232 4.010780 0.000000 2.444470 6.223794 3.714978 2.869958 2.868680 3.129924 5.125867 5.854986 0.000000 1.399248 5.883462 4.704912 3.146751 3.917480 2.769036 4.919954 6.288227 1.402464 0.000000 2.925992 5.465868 2.361375 2.349186 2.385809 3.084972 4.483351 4.494690 1.485761 2.527960 0.000000 3.692037 7.601374 4.425688 3.937070 3.091603 4.273071 6.363133 7.003791 1.400879 2.391365 2.509933 0.000000 2.367370 6.997432 5.991071 4.301335 4.877421 3.741492 6.004072 7.665942 2.442930 1.388919 3.810352 2.780088 0.000000 4.165130 8.503476 5.771970 4.914207 4.234012 4.964086 7.241446 8.268544 2.437519 2.768801 3.796725 1.392118 2.410357 0.000000 3.651301 8.241131 6.443567 5.064520 5.009380 4.747170 7.088832 8.559296 2.821128 2.402798 4.306847 2.412534 1.392187 1.394562 0.000000 1.353263 3.580952 4.245908 3.365586 4.237843 1.333467 2.711165 4.803459 3.024873 2.388229 2.982611 4.357835 3.465177 5.037586 4.679175 0.000000 4.014341 5.729587 1.349781 3.683454 1.220583 3.265504 4.344492 4.443614 2.530762 3.612294 1.473112 3.153956 4.803680 4.464612 5.151689 3.678301 0.000000 3.121728 4.948479 2.675168 1.333478 3.573476 3.687854 4.561577 3.671266 2.495704 3.182356 1.353426 3.582380 4.505475 4.798674 5.174624 3.159704 2.440647 0.000000 2.338766 2.346649 4.627094 3.523140 5.197078 2.397518 2.397561 4.118613 4.150536 3.595884 3.769469 5.540062 4.670851 6.301307 5.939190 1.389083 4.437337 3.465460 0.000000 3.569068 1.364625 4.562282 4.517456 5.369994 2.705117 1.329775 3.654760 5.042320 4.685448 4.409793 6.398139 5.797429 7.261517 7.006066 2.335343 4.666104 4.153780 1.386474 0.000000 5.894877 1.391047 5.654410 6.219604 6.983939 4.898896 2.694592 3.490442 7.176606 6.995606 6.259198 8.506790 8.156585 9.494205 9.340861 4.693324 6.236225 5.783547 3.609438 2.371497 0.000000 6.419075 2.411826 5.093005 6.197940 6.751158 5.376839 3.278105 2.581128 7.281048 7.364783 6.141375 8.543330 8.637617 9.670102 9.713990 5.252139 5.941518 5.594140 4.289498 3.142025 1.403298 0.000000 6.860933 2.398198 6.862154 7.505855 8.030118 5.725398 3.435711 4.820222 8.298154 8.001939 7.480390 9.619654 9.064441 10.530375 10.282681 5.629971 7.399038 7.095562 4.585381 3.326775 1.383801 2.425038 0.000000 7.764573 3.689455 5.934382 7.498795 7.633506 6.537467 4.336489 3.519077 8.498517 8.658666 7.303843 9.703991 9.934332 10.864888 10.970956 6.559350 6.913256 6.811129 5.654472 4.435422 2.422369 1.402388 2.803343 0.000000 8.123565 3.667768 7.496634 8.598096 8.775959 6.818872 4.448240 5.366342 9.374084 9.196855 8.449385 10.653695 10.298649 11.627768 11.468675 6.855837 8.189354 8.076856 5.871105 4.557272 2.396335 2.785664 1.394470 2.413881 0.000000 8.519622 4.169769 7.091644 8.596483 8.597345 7.173138 4.824533 4.839293 9.463243 9.488702 8.372567 10.691639 10.690800 11.779796 11.781811 7.256134 7.975154 7.955097 6.319562 5.006655 2.780111 2.414590 2.423552 1.389769 1.395558 0.000000 3.505775 3.512541 3.897785 5.049017 3.857079 1.329690 1.335081 4.716424 4.251560 4.071044 3.849497 5.367465 5.068579 6.163764 6.038829 2.256379 3.634143 4.306630 2.678739 2.253697 4.022901 4.481368 4.737143 5.503343 5.706237 6.038581 0.000000 6.030895 6.064015 1.442011 5.445657 2.659265 4.709767 4.691196 4.063564 4.904068 5.891149 3.693656 5.438999 7.106708 6.732760 7.473992 5.306258 2.377244 4.116147 5.665125 5.313954 6.033619 5.320437 7.101149 5.859888 7.504171 6.949673 4.371755 0.000000 3.992950 5.113354 4.766476 1.445191 5.928098 5.290153 5.733684 4.070372 4.312056 4.488055 3.630137 5.357468 5.591188 6.317246 6.417162 4.266566 4.786422 2.355633 3.955255 4.818479 6.093348 5.992329 7.395609 7.260895 8.441961 8.385642 5.876408 6.143990 0.000000 5.859723 2.792133 4.064803 5.107752 5.962940 5.082921 3.475863 1.155604 6.409468 6.675045 5.141579 7.627782 8.019536 8.835088 9.008991 4.849002 5.008077 4.455006 4.002848 3.193113 2.446265 1.425583 3.720191 2.460129 4.211056 3.725210 4.434886 4.485999 4.861691 0.000000 4.576497 8.086739 4.172708 4.303082 2.862307 4.909248 6.811599 7.031762 2.141678 3.373642 2.698168 1.083681 3.863768 2.148784 3.394423 5.088701 3.002088 3.755994 6.191366 6.926080 8.877818 8.748275 10.037676 9.827372 10.980544 10.885278 5.848435 5.060255 5.647179 7.744090 0.000000 2.550609 7.017153 6.793384 4.864375 5.775834 4.036562 6.173525 8.140677 3.410471 2.134965 4.662443 3.863256 1.083550 3.403471 2.165976 3.638356 5.672339 5.212929 4.714786 5.877815 8.239494 8.879753 9.038688 10.197171 10.327547 10.851614 5.324555 7.907159 6.015603 8.388775 4.946899 0.000000 5.249070 9.549966 6.463882 5.820349 4.800575 5.953096 8.223171 9.151070 3.413523 3.852876 4.657028 2.147732 3.395301 1.084104 2.155145 6.102649 5.170789 5.675146 7.372115 8.301776 10.506398 10.629013 11.547731 11.788894 12.614232 12.724467 7.107219 7.318268 7.196578 9.760312 2.471191 4.306959 0.000000 4.513115 9.128114 7.511174 6.045574 5.986181 5.626450 7.980170 9.615314 3.905232 3.385002 5.390960 3.398287 2.147443 2.157440 1.084116 5.568149 6.206880 6.236537 6.812422 7.898157 10.256035 10.698430 11.139855 11.961170 12.349242 12.725765 6.911080 8.505544 7.352216 10.038625 4.294412 2.497425 2.491324 0.000000 3.981217 4.694110 2.321875 2.062590 3.885106 4.174218 4.497665 2.728896 3.486921 4.197696 2.130915 4.513215 5.550116 5.794935 6.230775 3.730467 2.665490 1.085241 3.731302 4.111823 5.328498 4.912328 6.688829 6.045067 7.546374 7.272268 4.484050 3.674491 2.473387 3.645995 4.526005 6.226727 6.628911 7.300041 0.000000 2.601916 2.610542 5.265586 3.319514 5.980440 3.377850 3.377541 4.320906 4.562077 3.933649 4.223704 5.945190 4.931017 6.658738 6.230328 2.170394 5.114118 3.637369 1.080330 2.170451 3.974859 4.656040 4.956341 6.049066 6.271340 6.733624 3.758724 6.411951 3.447615 4.294579 6.620194 4.887283 7.733522 7.065734 3.905262 0.000000 6.775359 2.612799 7.461015 7.764516 8.416284 5.739371 3.632410 5.611876 8.452733 7.981345 7.803237 9.785383 8.924295 10.579930 10.193244 5.595639 7.835035 7.470572 4.563080 3.438073 2.132580 3.398781 1.082954 3.886159 2.168352 3.413639 4.844374 7.788797 7.705907 4.577823 10.305698 8.772731 11.616933 10.979975 7.202077 4.891906 0.000000 8.332689 4.559598 5.892161 7.758675 7.742508 7.119329 5.065606 3.507617 8.805854 9.122478 7.508416 9.939493 10.443980 11.170853 11.401429 7.174836 7.012520 6.992532 6.347582 5.208157 3.401514 2.151622 3.886316 1.083042 3.401330 2.156644 6.119894 5.678128 7.480713 2.680229 9.947767 10.797908 12.046277 12.424326 6.117537 6.731119 4.969059 0.000000 8.934497 4.539825 8.495861 9.588017 9.667555 7.585421 5.244288 6.450044 10.277853 10.028987 9.417699 11.552722 11.067623 12.475097 12.255129 7.664802 9.144959 9.090325 6.701458 5.403621 3.376515 3.869461 2.145572 3.394955 1.083800 2.152683 6.451209 8.451180 9.444777 5.294819 11.912707 11.030244 13.463876 13.095901 8.597060 7.097788 2.494890 4.297509 0.000000 9.566371 5.252974 7.851421 9.583435 9.376156 8.144361 5.804666 5.658310 10.420301 10.499615 9.293004 11.613031 11.708559 12.724394 12.770711 8.292723 8.800089 8.895355 7.389803 6.068429 3.863420 3.395907 3.404331 2.143580 2.154580 1.083319 6.967241 7.559470 9.353093 4.600275 11.754298 11.889771 13.645261 13.720266 8.164149 7.813139 4.311103 2.482275 2.482184 0.000000 4.375060 4.379618 4.106096 5.911556 3.758914 2.059378 2.063071 5.343493 4.749745 4.706878 4.384664 5.674827 5.598866 6.437118 6.407448 3.233636 3.840806 5.035966 3.763314 3.230583 4.641608 4.988183 5.202696 5.807580 5.987428 6.257311 1.084633 4.248499 6.807781 5.029008 6.059301 5.906898 7.287738 7.238925 5.175949 4.843352 5.344860 6.360392 6.657643 7.084222 0.000000 5.974727 5.847552 2.090432 5.909966 2.661738 4.293778 4.168082 4.452227 5.071313 5.892401 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8.863496 6.629274 9.496002 8.531564 5.006202 1.786680 1.789800 0.000000 4.175824 5.622482 5.778276 2.034197 6.746702 5.832772 6.400493 5.038242 4.768019 4.712424 4.379351 5.757112 5.619974 6.529054 6.467404 4.677542 5.664008 3.232968 4.353052 5.374597 6.716443 6.767939 7.947349 8.066923 9.065111 9.119762 6.531536 7.178083 1.088400 5.740504 6.159500 5.910478 7.401804 7.304122 3.525253 3.643322 8.143813 8.354478 10.025066 10.110815 7.511137 7.679626 7.316654 7.759030 0.000000 4.073829 4.164054 4.689001 2.093086 6.069270 5.059894 5.071043 3.300919 4.756844 4.830145 3.920682 5.948788 6.014180 6.952868 6.980704 4.029874 4.898673 2.635753 3.398423 4.067210 5.099040 5.016411 6.392682 6.292581 7.421775 7.381465 5.437065 5.977912 1.092402 3.960761 6.266342 6.351179 7.891399 7.934294 2.468198 2.858602 6.732297 6.567884 8.420398 8.355182 6.403765 6.434186 5.963205 6.716310 1.787136 0.000000 4.921947 5.853729 4.809435 2.090291 6.150012 6.061643 6.438515 4.142121 4.806241 5.233722 3.976484 5.684260 6.344995 6.726312 7.015344 5.163633 4.984929 2.687539 4.895603 5.619306 6.678804 6.362981 8.022430 7.524898 8.957308 8.741841 6.582515 6.124831 1.092901 5.098963 5.779157 6.876029 7.507518 7.965579 2.550470 4.466259 8.441467 7.591372 9.993917 9.646553 7.440696 6.817491 6.129482 6.620767 1.786872 1.792793 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9998,-1.9013,.2712;-2.6666,-1.6092,.5173;.5321,2.6606,-.2199;1.8532,.011,2.4791;2.16,2.1943,-1.7016;.8083,-1.0285,-1.5198;-1.5613,-.8411,-1.3744;-2.1179,1.6367,1.7299;3.2758,.1649,-.0087;3.1729,-1.2312,-.0933;2.1231,1.0203,.375;4.5148,.7339,-.3304;4.2507,-2.031,-.4506;5.6048,-.0519,-.6943;5.4747,-1.4392,-.7506;.8189,-1.5748,-.3034;1.639,1.9973,-.6155;1.4734,.8948,1.5557;-.3329,-1.8387,.4268;-1.508,-1.42,-.1784;-3.8141,-.9423,.1006;-3.9872,.4076,.4426;-4.8045,-1.6393,-.5689;-5.1748,1.0617,.0841;-5.9837,-.9809,-.9161;-6.1672,.3647,-.5947;-.3873,-.6875,-1.9913;-.038,3.5908,-1.1628;1.04,-.0431,3.6726;-2.9588,1.0941,1.1522;4.617,1.8117,-.284;4.1143,-3.1051,-.494;6.5527,.4182,-.9304;6.3178,-2.06,-1.0319;.6071,1.5042,1.7921;-.3072,-2.2738,1.4153;-4.6424,-2.6816,-.8141;-5.3065,2.1045,.3452;-6.7606,-1.5229,-1.4426;-7.0849,.8704,-.8697;-.4116,-.2331,-2.9759;-.3227,3.0753,-2.0819;-.9198,3.9941,-.6683;.6691,4.3907,-1.3905;1.4466,-.8531,4.2753;-.0004,-.2538,3.4146;1.1105,.901,4.2186; 0.3173612 0.1030896 0.0970583 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 9.93D-07 NBFU= 758 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= 783 783 783 783 783 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36396696648 -1389.36396697 1 1.383797002602e+03 -9.035150157125e+03 3.366332889084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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. PT628.500S 2022-04-26T05:54:52.000 -19.19438 -19.18359 -19.17615 -19.16661 -19.11166 -14.33014 -14.32839 -14.32561 -10.30682 -10.29839 -10.29518 -10.26798 -10.25639 -10.24993 -10.24552 -10.23185 -10.23072 -10.22179 -10.21602 -10.20562 -10.19918 -10.19666 -10.19564 -10.19363 -10.19262 -10.18851 -10.17960 -10.17944 -10.17878 -10.17496 -1.12190 -1.11158 -1.10810 -1.09004 -1.01948 -1.00055 -0.93273 -0.90651 -0.88692 -0.87151 -0.82102 -0.81659 -0.79467 -0.77699 -0.75615 -0.75192 -0.73568 -0.69754 -0.68791 -0.68357 -0.66283 -0.64508 -0.62704 -0.61654 -0.60806 -0.58714 -0.57415 -0.55577 -0.55229 -0.53906 -0.52137 -0.51507 -0.51152 -0.50410 -0.49584 -0.48993 -0.48318 -0.48091 -0.47686 -0.47468 -0.46984 -0.45991 -0.45531 -0.45266 -0.44128 -0.43514 -0.42191 -0.41878 -0.41498 -0.41157 -0.40565 -0.40421 -0.39817 -0.39043 -0.38704 -0.37214 -0.37161 -0.36858 -0.36449 -0.36385 -0.35701 -0.35625 -0.35146 -0.34559 -0.32508 -0.31111 -0.30210 -0.29157 -0.29019 -0.28006 -0.27936 -0.26967 -0.26890 -0.24899 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0.31159 0.31491 0.31647 0.31913 0.32486 0.32734 0.33022 0.33065 0.33222 0.33562 0.33896 0.34423 0.34514 0.34797 0.35044 0.35255 0.35691 0.35868 0.35934 0.36185 0.36308 0.36891 0.37011 0.37773 0.38184 0.38731 0.39254 0.39278 0.40036 0.40501 0.40993 0.41451 0.41836 0.42240 0.42806 0.43991 0.44176 0.44595 0.44660 0.45161 0.45889 0.46502 0.46937 0.47053 0.47898 0.48955 0.49739 0.49828 0.50167 0.50918 0.51472 0.52385 0.52839 0.53058 0.53788 0.54254 0.54487 0.55061 0.55339 0.55647 0.56034 0.56196 0.56858 0.57349 0.57458 0.58338 0.58936 0.59540 0.60020 0.60544 0.60717 0.60807 0.61324 0.62053 0.62796 0.63267 0.64014 0.64954 0.65063 0.65283 0.65953 0.66193 0.66989 0.67248 0.67842 0.68054 0.68611 0.68983 0.69407 0.69554 0.70020 0.70075 0.70568 0.70829 0.71191 0.71555 0.71752 0.71983 0.72545 0.73194 0.73801 0.74037 0.74702 0.75150 0.75286 0.75549 0.75917 0.76367 0.76703 0.77382 0.77883 0.78374 0.79306 0.79389 0.80263 0.80304 0.80641 0.81176 0.81680 0.82603 0.83166 0.83489 0.83703 0.84374 0.84727 0.84774 0.85801 0.86060 0.86594 0.87601 0.89031 0.89420 0.89651 0.90986 0.91676 0.92528 0.92846 0.93303 0.94194 0.94606 0.95535 0.95742 0.96413 0.97094 0.97896 0.98313 0.99633 0.99769 1.00138 1.00919 1.01412 1.01959 1.02743 1.03207 1.04588 1.04672 1.05024 1.05468 1.05872 1.06377 1.06780 1.07040 1.07392 1.08242 1.08901 1.09551 1.10065 1.10439 1.11008 1.11405 1.12010 1.13043 1.13355 1.13760 1.13955 1.14652 1.15140 1.15364 1.16184 1.17147 1.17193 1.18647 1.20065 1.21212 1.21957 1.23422 1.24458 1.24911 1.25976 1.26675 1.27554 1.28759 1.30186 1.31216 1.31872 1.32650 1.33648 1.34178 1.35712 1.36213 1.37680 1.38556 1.38687 1.40646 1.41158 1.41485 1.42630 1.42773 1.44022 1.44683 1.46219 1.47105 1.47810 1.47959 1.48786 1.49325 1.49513 1.50984 1.51131 1.52053 1.52270 1.52750 1.53797 1.54601 1.55577 1.56022 1.56531 1.56825 1.57123 1.57401 1.58492 1.58766 1.59300 1.59839 1.60026 1.61150 1.63084 1.63296 1.64401 1.64752 1.65341 1.66020 1.66804 1.67257 1.67924 1.68050 1.69545 1.70056 1.71348 1.71745 1.72307 1.73124 1.73952 1.74392 1.74684 1.75569 1.75667 1.76275 1.76634 1.77450 1.77889 1.78103 1.78852 1.79954 1.80845 1.81984 1.82418 1.83201 1.83863 1.85295 1.85738 1.86399 1.86945 1.88414 1.89013 1.90077 1.90406 1.90609 1.90922 1.92241 1.93519 1.93709 1.94879 1.95422 1.95980 1.96267 1.97025 1.97691 1.97971 1.98946 1.99940 2.00467 2.02206 2.02870 2.03388 2.04216 2.04309 2.04819 2.05258 2.06440 2.07210 2.07966 2.09122 2.09734 2.10749 2.12184 2.13090 2.14944 2.15722 2.16564 2.16989 2.17800 2.19853 2.21341 2.22217 2.22432 2.23497 2.24330 2.24963 2.26966 2.28701 2.31988 2.32294 2.33544 2.34268 2.35004 2.35625 2.37675 2.40310 2.40366 2.41759 2.42430 2.42806 2.44468 2.44922 2.45549 2.47614 2.49523 2.50915 2.51077 2.52840 2.53533 2.55498 2.56956 2.57197 2.58184 2.58942 2.59602 2.59986 2.63388 2.63908 2.66227 2.66620 2.67253 2.67738 2.68311 2.69417 2.69730 2.70566 2.71090 2.71972 2.72949 2.73242 2.73521 2.74573 2.74920 2.75899 2.76442 2.77939 2.78364 2.78943 2.79308 2.79792 2.80420 2.81110 2.81516 2.82227 2.82268 2.83098 2.83451 2.84139 2.84702 2.84870 2.86154 2.87638 2.88484 2.88895 2.89184 2.90862 2.91308 2.91793 2.92259 2.94442 2.94953 2.97172 2.98740 2.99249 3.00024 3.01018 3.01538 3.03180 3.04902 3.05373 3.06582 3.07676 3.08404 3.08902 3.10621 3.10781 3.12004 3.12401 3.13209 3.13741 3.14570 3.15527 3.17547 3.19136 3.20726 3.21676 3.22563 3.23890 3.25015 3.25474 3.26478 3.28885 3.32175 3.32994 3.35272 3.36054 3.37681 3.38212 3.38934 3.40155 3.40490 3.44450 3.45615 3.48950 3.52813 3.54985 3.55313 3.57569 3.59622 3.59784 3.60411 3.62118 3.66087 3.66548 3.71887 3.74647 3.75909 3.79588 3.80168 3.82653 3.84654 3.86257 3.87395 3.90182 3.99407 4.00128 4.01952 4.02609 4.03797 4.04178 4.04358 4.07880 4.08401 4.08915 4.09836 4.11474 4.14771 4.15420 4.17066 4.18768 4.19609 4.24675 4.29799 4.34516 4.43263 4.47103 4.59519 4.66158 4.82286 4.84614 4.91442 5.07443 5.09104 5.12867 5.14585 5.18864 5.26648 5.27271 5.42454 5.43547 5.45238 5.46375 5.65719 5.79983 5.86068 5.89924 5.98647 23.55235 23.60969 23.74217 23.78881 23.87117 23.91781 23.93235 23.93352 23.94025 23.94940 23.95358 23.97010 23.99122 24.03022 24.04726 24.07996 24.09566 24.11391 24.17103 24.18061 24.20574 24.46501 35.64219 35.69200 35.89502 49.93465 49.94842 49.96495 49.98883 50.05525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.014925 0.021427 -0.031073 -0.015780 -0.333203 0.024311 0.044946 -0.186498 0.355903 -0.073997 0.728482 -0.271372 -0.138064 -0.271252 -0.237098 -0.422426 -0.904257 -0.053792 0.028744 -0.580261 -0.763262 1.935154 0.041061 0.106890 -0.138014 -0.158877 0.068360 -0.208849 -0.256439 -1.335099 0.157692 0.159372 0.159582 0.164504 0.212280 0.192840 0.173878 0.175165 0.178621 0.174497 0.182459 0.177984 0.180182 0.174542 0.183592 0.185212 0.177009 -0.00000 -7.8543 -1.4919 2.4641 8.3659 -132.0389 -161.2870 -170.1963 -4.4658 14.7873 0.6492 22.4685 -6.7796 -15.6888 -4.4658 14.7873 0.6492 -197.0526 17.6838 69.0953 -19.5917 -15.6328 -60.4055 -7.9598 -12.5609 -12.1862 15.6027 -9057.4253 -2392.8209 -1647.7166 -109.4311 201.6023 -28.9863 -48.2380 147.1528 -36.0656 -2104.4549 -2360.9857 -768.1316 134.2068 68.7474 6.9860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-26T00:00:00.000 0 Wavefunction azoxystrobin_ECONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.363967 RMSD=3.622e-09 Dipole=3.1163854,-0.9675396,-0.4304964 Quadrupole=16.3025254,-7.7249677,-8.5775577,10.6657518,5.1944679,-3.4825806 PG=C01 [X(C22H17N3O5)] 0 -1.8916746198 -1.648007377 1.1140442216 0 2.7536753365 -1.4192350891 0.5760477168 0 -0.6596848983 2.113564459 -1.6315989169 0 -1.8426503053 -1.7099351579 -1.8095060171 0 -2.261954924 2.7013789413 -0.1651888712 0 -0.7468624849 0.2459031043 1.815120826 0 1.610025346 0.3772777153 1.5005851389 0 2.0397250222 0.1476417888 -2.4804924266 0 -3.2718982978 0.0202565417 -0.0205542907 0 -3.0976417251 -0.9521810958 0.9748874207 0 -2.1645086119 0.439544544 -0.9179791283 0 -4.5385284743 0.6101366593 -0.1213038507 0 -4.1331768724 -1.3452076803 1.8129159718 0 -5.5869410352 0.2313933447 0.7125887284 0 -5.385890589 -0.7525158174 1.6802166605 0 -0.7291605515 -0.9755629298 1.2804788263 0 -1.731341594 1.8461548167 -0.8557421565 0 -1.5088879121 -0.4212954678 -1.7309234024 0 0.4348387526 -1.6172889919 0.8769371497 0 1.5867310124 -0.8562279339 1.004377141 0 3.8653788349 -0.6021899211 0.3983830904 0 3.9692346572 0.1737120788 -0.7662777086 0 4.8900332169 -0.6306258144 1.3279958832 0 5.1216450452 0.9437868313 -0.9798845003 0 6.0338546758 0.1347377692 1.1034144124 0 6.1482867268 0.9216742407 -0.0434148874 0 0.4295700788 0.8604926796 1.8948813346 0 -0.1383026761 3.4568776683 -1.5762209235 0 -1.0274447238 -2.5203942054 -2.6853896132 0 2.9072022931 0.1661023577 -1.7172338492 0 -4.6958019951 1.3727227037 -0.8750225913 0 -3.9418728475 -2.1056571135 2.5607124546 0 -6.5577589515 0.7016643353 0.6047010083 0 -6.1962004956 -1.0551162655 2.3337743901 0 -0.6748544037 -0.0961260278 -2.3444379929 0 0.4316339161 -2.6040379332 0.437132219 0 4.781508251 -1.2434559105 2.2142523726 0 5.1998496286 1.5451599146 -1.877221695 0 6.8374445008 0.1167932228 1.8304242684 0 7.0388084008 1.5155952921 -0.2101742488 0 0.4303381626 1.8587815661 2.3189655077 0 0.1722883083 3.7034179269 -0.5591756249 0 0.7218340003 3.456840394 -2.2433179917 0 -0.8854391365 4.174746072 -1.9197954933 0 -1.3919659942 -3.5399681728 -2.5748961841 0 0.0222980197 -2.4634111573 -2.3885132428 0 -1.1461137052 -2.191047659 -3.7207061222 Gaussian 16 26-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8917,-1.648,1.114;2.7537,-1.4192,.576;-.6597,2.1136,-1.6316;-1.8426,-1.7099,-1.8095;-2.262,2.7014,-.1652;-.7469,.2459,1.8151;1.61,.3773,1.5006;2.0397,.1476,-2.4805;-3.2719,.0203,-.0206;-3.0976,-.9522,.9749;-2.1645,.4395,-.918;-4.5385,.6101,-.1213;-4.1332,-1.3452,1.8129;-5.5869,.2314,.7126;-5.3859,-.7525,1.6802;-.7292,-.9756,1.2805;-1.7313,1.8462,-.8557;-1.5089,-.4213,-1.7309;.4348,-1.6173,.8769;1.5867,-.8562,1.0044;3.8654,-.6022,.3984;3.9692,.1737,-.7663;4.89,-.6306,1.328;5.1216,.9438,-.9799;6.0339,.1347,1.1034;6.1483,.9217,-.0434;.4296,.8605,1.8949;-.1383,3.4569,-1.5762;-1.0274,-2.5204,-2.6854;2.9072,.1661,-1.7172;-4.6958,1.3727,-.875;-3.9419,-2.1057,2.5607;-6.5578,.7017,.6047;-6.1962,-1.0551,2.3338;-.6749,-.0961,-2.3444;.4316,-2.604,.4371;4.7815,-1.2435,2.2143;5.1998,1.5452,-1.8772;6.8374,.1168,1.8304;7.0388,1.5156,-.2102;.4303,1.8588,2.319;.1723,3.7034,-.5592;.7218,3.4568,-2.2433;-.8854,4.1747,-1.9198;-1.392,-3.54,-2.5749;.0223,-2.4634,-2.3885;-1.1461,-2.191,-3.7207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octa #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 azoxystrobin_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2895.7053779272 47 47 47 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 -0.0553224801 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.681992 0.000000 4.817238 5.385667 0.000000 2.924617 5.186674 4.006271 0.000000 4.548704 6.533409 2.250145 4.726446 0.000000 2.321422 4.069613 3.921178 4.261921 3.499499 0.000000 4.063631 2.321672 4.239912 5.218633 4.813365 2.381410 0.000000 5.621472 3.508171 3.445618 4.355876 5.512409 5.121232 4.010780 0.000000 2.444470 6.223794 3.714978 2.869958 2.868680 3.129924 5.125867 5.854986 0.000000 1.399248 5.883462 4.704912 3.146751 3.917480 2.769036 4.919954 6.288227 1.402464 0.000000 2.925992 5.465868 2.361375 2.349186 2.385809 3.084972 4.483351 4.494690 1.485761 2.527960 0.000000 3.692037 7.601374 4.425688 3.937070 3.091603 4.273071 6.363133 7.003791 1.400879 2.391365 2.509933 0.000000 2.367370 6.997432 5.991071 4.301335 4.877421 3.741492 6.004072 7.665942 2.442930 1.388919 3.810352 2.780088 0.000000 4.165130 8.503476 5.771970 4.914207 4.234012 4.964086 7.241446 8.268544 2.437519 2.768801 3.796725 1.392118 2.410357 0.000000 3.651301 8.241131 6.443567 5.064520 5.009380 4.747170 7.088832 8.559296 2.821128 2.402798 4.306847 2.412534 1.392187 1.394562 0.000000 1.353263 3.580952 4.245908 3.365586 4.237843 1.333467 2.711165 4.803459 3.024873 2.388229 2.982611 4.357835 3.465177 5.037586 4.679175 0.000000 4.014341 5.729587 1.349781 3.683454 1.220583 3.265504 4.344492 4.443614 2.530762 3.612294 1.473112 3.153956 4.803680 4.464612 5.151689 3.678301 0.000000 3.121728 4.948479 2.675168 1.333478 3.573476 3.687854 4.561577 3.671266 2.495704 3.182356 1.353426 3.582380 4.505475 4.798674 5.174624 3.159704 2.440647 0.000000 2.338766 2.346649 4.627094 3.523140 5.197078 2.397518 2.397561 4.118613 4.150536 3.595884 3.769469 5.540062 4.670851 6.301307 5.939190 1.389083 4.437337 3.465460 0.000000 3.569068 1.364625 4.562282 4.517456 5.369994 2.705117 1.329775 3.654760 5.042320 4.685448 4.409793 6.398139 5.797429 7.261517 7.006066 2.335343 4.666104 4.153780 1.386474 0.000000 5.894877 1.391047 5.654410 6.219604 6.983939 4.898896 2.694592 3.490442 7.176606 6.995606 6.259198 8.506790 8.156585 9.494205 9.340861 4.693324 6.236225 5.783547 3.609438 2.371497 0.000000 6.419075 2.411826 5.093005 6.197940 6.751158 5.376839 3.278105 2.581128 7.281048 7.364783 6.141375 8.543330 8.637617 9.670102 9.713990 5.252139 5.941518 5.594140 4.289498 3.142025 1.403298 0.000000 6.860933 2.398198 6.862154 7.505855 8.030118 5.725398 3.435711 4.820222 8.298154 8.001939 7.480390 9.619654 9.064441 10.530375 10.282681 5.629971 7.399038 7.095562 4.585381 3.326775 1.383801 2.425038 0.000000 7.764573 3.689455 5.934382 7.498795 7.633506 6.537467 4.336489 3.519077 8.498517 8.658666 7.303843 9.703991 9.934332 10.864888 10.970956 6.559350 6.913256 6.811129 5.654472 4.435422 2.422369 1.402388 2.803343 0.000000 8.123565 3.667768 7.496634 8.598096 8.775959 6.818872 4.448240 5.366342 9.374084 9.196855 8.449385 10.653695 10.298649 11.627768 11.468675 6.855837 8.189354 8.076856 5.871105 4.557272 2.396335 2.785664 1.394470 2.413881 0.000000 8.519622 4.169769 7.091644 8.596483 8.597345 7.173138 4.824533 4.839293 9.463243 9.488702 8.372567 10.691639 10.690800 11.779796 11.781811 7.256134 7.975154 7.955097 6.319562 5.006655 2.780111 2.414590 2.423552 1.389769 1.395558 0.000000 3.505775 3.512541 3.897785 5.049017 3.857079 1.329690 1.335081 4.716424 4.251560 4.071044 3.849497 5.367465 5.068579 6.163764 6.038829 2.256379 3.634143 4.306630 2.678739 2.253697 4.022901 4.481368 4.737143 5.503343 5.706237 6.038581 0.000000 6.030895 6.064015 1.442011 5.445657 2.659265 4.709767 4.691196 4.063564 4.904068 5.891149 3.693656 5.438999 7.106708 6.732760 7.473992 5.306258 2.377244 4.116147 5.665125 5.313954 6.033619 5.320437 7.101149 5.859888 7.504171 6.949673 4.371755 0.000000 3.992950 5.113354 4.766476 1.445191 5.928098 5.290153 5.733684 4.070372 4.312056 4.488055 3.630137 5.357468 5.591188 6.317246 6.417162 4.266566 4.786422 2.355633 3.955255 4.818479 6.093348 5.992329 7.395609 7.260895 8.441961 8.385642 5.876408 6.143990 0.000000 5.859723 2.792133 4.064803 5.107752 5.962940 5.082921 3.475863 1.155604 6.409468 6.675045 5.141579 7.627782 8.019536 8.835088 9.008991 4.849002 5.008077 4.455006 4.002848 3.193113 2.446265 1.425583 3.720191 2.460129 4.211056 3.725210 4.434886 4.485999 4.861691 0.000000 4.576497 8.086739 4.172708 4.303082 2.862307 4.909248 6.811599 7.031762 2.141678 3.373642 2.698168 1.083681 3.863768 2.148784 3.394423 5.088701 3.002088 3.755994 6.191366 6.926080 8.877818 8.748275 10.037676 9.827372 10.980544 10.885278 5.848435 5.060255 5.647179 7.744090 0.000000 2.550609 7.017153 6.793384 4.864375 5.775834 4.036562 6.173525 8.140677 3.410471 2.134965 4.662443 3.863256 1.083550 3.403471 2.165976 3.638356 5.672339 5.212929 4.714786 5.877815 8.239494 8.879753 9.038688 10.197171 10.327547 10.851614 5.324555 7.907159 6.015603 8.388775 4.946899 0.000000 5.249070 9.549966 6.463882 5.820349 4.800575 5.953096 8.223171 9.151070 3.413523 3.852876 4.657028 2.147732 3.395301 1.084104 2.155145 6.102649 5.170789 5.675146 7.372115 8.301776 10.506398 10.629013 11.547731 11.788894 12.614232 12.724467 7.107219 7.318268 7.196578 9.760312 2.471191 4.306959 0.000000 4.513115 9.128114 7.511174 6.045574 5.986181 5.626450 7.980170 9.615314 3.905232 3.385002 5.390960 3.398287 2.147443 2.157440 1.084116 5.568149 6.206880 6.236537 6.812422 7.898157 10.256035 10.698430 11.139855 11.961170 12.349242 12.725765 6.911080 8.505544 7.352216 10.038625 4.294412 2.497425 2.491324 0.000000 3.981217 4.694110 2.321875 2.062590 3.885106 4.174218 4.497665 2.728896 3.486921 4.197696 2.130915 4.513215 5.550116 5.794935 6.230775 3.730467 2.665490 1.085241 3.731302 4.111823 5.328498 4.912328 6.688829 6.045067 7.546374 7.272268 4.484050 3.674491 2.473387 3.645995 4.526005 6.226727 6.628911 7.300041 0.000000 2.601916 2.610542 5.265586 3.319514 5.980440 3.377850 3.377541 4.320906 4.562077 3.933649 4.223704 5.945190 4.931017 6.658738 6.230328 2.170394 5.114118 3.637369 1.080330 2.170451 3.974859 4.656040 4.956341 6.049066 6.271340 6.733624 3.758724 6.411951 3.447615 4.294579 6.620194 4.887283 7.733522 7.065734 3.905262 0.000000 6.775359 2.612799 7.461015 7.764516 8.416284 5.739371 3.632410 5.611876 8.452733 7.981345 7.803237 9.785383 8.924295 10.579930 10.193244 5.595639 7.835035 7.470572 4.563080 3.438073 2.132580 3.398781 1.082954 3.886159 2.168352 3.413639 4.844374 7.788797 7.705907 4.577823 10.305698 8.772731 11.616933 10.979975 7.202077 4.891906 0.000000 8.332689 4.559598 5.892161 7.758675 7.742508 7.119329 5.065606 3.507617 8.805854 9.122478 7.508416 9.939493 10.443980 11.170853 11.401429 7.174836 7.012520 6.992532 6.347582 5.208157 3.401514 2.151622 3.886316 1.083042 3.401330 2.156644 6.119894 5.678128 7.480713 2.680229 9.947767 10.797908 12.046277 12.424326 6.117537 6.731119 4.969059 0.000000 8.934497 4.539825 8.495861 9.588017 9.667555 7.585421 5.244288 6.450044 10.277853 10.028987 9.417699 11.552722 11.067623 12.475097 12.255129 7.664802 9.144959 9.090325 6.701458 5.403621 3.376515 3.869461 2.145572 3.394955 1.083800 2.152683 6.451209 8.451180 9.444777 5.294819 11.912707 11.030244 13.463876 13.095901 8.597060 7.097788 2.494890 4.297509 0.000000 9.566371 5.252974 7.851421 9.583435 9.376156 8.144361 5.804666 5.658310 10.420301 10.499615 9.293004 11.613031 11.708559 12.724394 12.770711 8.292723 8.800089 8.895355 7.389803 6.068429 3.863420 3.395907 3.404331 2.143580 2.154580 1.083319 6.967241 7.559470 9.353093 4.600275 11.754298 11.889771 13.645261 13.720266 8.164149 7.813139 4.311103 2.482275 2.482184 0.000000 4.375060 4.379618 4.106096 5.911556 3.758914 2.059378 2.063071 5.343493 4.749745 4.706878 4.384664 5.674827 5.598866 6.437118 6.407448 3.233636 3.840806 5.035966 3.763314 3.230583 4.641608 4.988183 5.202696 5.807580 5.987428 6.257311 1.084633 4.248499 6.807781 5.029008 6.059301 5.906898 7.287738 7.238925 5.175949 4.843352 5.344860 6.360392 6.657643 7.084222 0.000000 5.974727 5.847552 2.090432 5.909966 2.661738 4.293778 4.168082 4.452227 5.071313 5.892401 4.030165 5.652603 7.046451 6.844053 7.467501 5.107818 2.676039 4.605715 5.517361 5.023516 5.752747 5.188306 6.678508 5.682314 7.060995 6.611858 3.764414 1.091618 6.685505 4.618815 5.406496 7.772090 7.460474 8.459932 4.282680 6.390922 7.308103 5.627761 7.937151 7.215086 3.428260 0.000000 6.645433 5.987764 2.021679 5.784492 3.713804 5.379416 4.928428 3.569858 5.718451 6.662185 4.380819 6.346501 7.942533 7.677339 8.391490 5.845402 3.246189 4.503177 5.963652 5.467918 5.773750 4.848318 6.843650 5.222072 7.103136 6.380676 4.893990 1.088510 6.243616 3.985167 5.963771 8.704611 8.288225 9.442814 3.818970 6.633496 7.644846 4.882742 8.071678 6.914208 4.842850 1.788613 0.000000 6.642375 7.124957 2.093440 5.963044 2.672873 5.422602 5.687452 5.008846 5.153842 6.289548 4.073252 5.411661 7.412882 6.677095 7.582352 6.065630 2.696312 4.641978 6.566012 6.322429 7.124840 6.395837 8.185098 6.885317 8.563766 7.973492 5.221617 1.091600 6.740267 5.522172 4.843733 8.298205 7.114112 8.581871 4.297094 7.296691 8.863496 6.629274 9.496002 8.531564 5.006202 1.786680 1.789800 0.000000 4.175824 5.622482 5.778276 2.034197 6.746702 5.832772 6.400493 5.038242 4.768019 4.712424 4.379351 5.757112 5.619974 6.529054 6.467404 4.677542 5.664008 3.232968 4.353052 5.374597 6.716443 6.767939 7.947349 8.066923 9.065111 9.119762 6.531536 7.178083 1.088400 5.740504 6.159500 5.910478 7.401804 7.304122 3.525253 3.643322 8.143813 8.354478 10.025066 10.110815 7.511137 7.679626 7.316654 7.759030 0.000000 4.073829 4.164054 4.689001 2.093086 6.069270 5.059894 5.071043 3.300919 4.756844 4.830145 3.920682 5.948788 6.014180 6.952868 6.980704 4.029874 4.898673 2.635753 3.398423 4.067210 5.099040 5.016411 6.392682 6.292581 7.421775 7.381465 5.437065 5.977912 1.092402 3.960761 6.266342 6.351179 7.891399 7.934294 2.468198 2.858602 6.732297 6.567884 8.420398 8.355182 6.403765 6.434186 5.963205 6.716310 1.787136 0.000000 4.921947 5.853729 4.809435 2.090291 6.150012 6.061643 6.438515 4.142121 4.806241 5.233722 3.976484 5.684260 6.344995 6.726312 7.015344 5.163633 4.984929 2.687539 4.895603 5.619306 6.678804 6.362981 8.022430 7.524898 8.957308 8.741841 6.582515 6.124831 1.092901 5.098963 5.779157 6.876029 7.507518 7.965579 2.550470 4.466259 8.441467 7.591372 9.993917 9.646553 7.440696 6.817491 6.129482 6.620767 1.786872 1.792793 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9998,-1.9013,.2712;-2.6666,-1.6092,.5173;.5321,2.6606,-.2199;1.8532,.011,2.4791;2.16,2.1943,-1.7016;.8083,-1.0285,-1.5198;-1.5613,-.8411,-1.3744;-2.1179,1.6367,1.7299;3.2758,.1649,-.0087;3.1729,-1.2312,-.0933;2.1231,1.0203,.375;4.5148,.7339,-.3304;4.2507,-2.031,-.4506;5.6048,-.0519,-.6943;5.4747,-1.4392,-.7506;.8189,-1.5748,-.3034;1.639,1.9973,-.6155;1.4734,.8948,1.5557;-.3329,-1.8387,.4268;-1.508,-1.42,-.1784;-3.8141,-.9423,.1006;-3.9872,.4076,.4426;-4.8045,-1.6393,-.5689;-5.1748,1.0617,.0841;-5.9837,-.9809,-.9161;-6.1672,.3647,-.5947;-.3873,-.6875,-1.9913;-.038,3.5908,-1.1628;1.04,-.0431,3.6726;-2.9588,1.0941,1.1522;4.617,1.8117,-.284;4.1143,-3.1051,-.494;6.5527,.4182,-.9304;6.3178,-2.06,-1.0319;.6071,1.5042,1.7921;-.3072,-2.2738,1.4153;-4.6424,-2.6816,-.8141;-5.3065,2.1045,.3452;-6.7606,-1.5229,-1.4426;-7.0849,.8704,-.8697;-.4116,-.2331,-2.9759;-.3227,3.0753,-2.0819;-.9198,3.9941,-.6683;.6691,4.3907,-1.3905;1.4466,-.8531,4.2753;-.0004,-.2538,3.4146;1.1105,.901,4.2186; 0.3173612 0.1030896 0.0970583 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 9.93D-07 NBFU= 758 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= 783 783 783 783 783 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36396696647 -1389.36396696615 0.000000000322 -1389.36396697 2 1.383797002446e+03 -9.035150156995e+03 3.366332889110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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 4.1859 296.20 0.0029 0.000 105 106 0.69943 -1389.21013916 2 Singlet-A 4.4594 278.03 0.0647 0.000 104 106 -0.14326 104 107 -0.15375 105 107 0.62811 105 108 0.20298 3 Singlet-A 4.5290 273.76 0.0066 0.000 104 106 0.63225 104 107 0.20443 105 107 0.19258 4 Singlet-A 4.6044 269.27 0.0444 0.000 105 107 -0.17544 105 108 0.61761 105 109 0.23655 5 Singlet-A 4.6505 266.60 0.0100 0.000 104 106 -0.23082 104 107 0.61515 104 108 -0.11474 6 Singlet-A 4.7944 258.60 0.0446 0.000 100 106 -0.14103 101 106 0.17850 101 109 0.14121 101 110 -0.11668 102 106 0.55686 103 106 -0.23186 7 Singlet-A 4.8870 253.70 0.0351 0.000 104 107 0.14863 104 108 0.33428 105 108 -0.14765 105 109 0.48433 105 110 0.26447 8 Singlet-A 4.9447 250.74 0.1933 0.000 103 107 -0.16279 104 108 0.53524 105 108 0.13587 105 109 -0.26993 105 110 -0.13720 9 Singlet-A 5.0501 245.51 0.0357 0.000 100 106 0.24858 102 106 0.23226 103 106 0.39232 103 107 0.28755 104 108 0.10571 105 111 -0.26384 10 Singlet-A 5.0867 243.74 0.0323 0.000 100 106 0.36682 101 106 0.10718 102 106 0.15516 102 107 -0.14932 103 106 0.14822 103 107 -0.16892 103 108 0.15161 105 111 0.40470 PT33587.400S 2022-04-26T07:05:01.000 -19.19438 -19.18359 -19.17615 -19.16661 -19.11166 -14.33014 -14.32839 -14.32561 -10.30682 -10.29839 -10.29518 -10.26798 -10.25639 -10.24993 -10.24552 -10.23185 -10.23072 -10.22179 -10.21602 -10.20562 -10.19918 -10.19666 -10.19564 -10.19363 -10.19262 -10.18851 -10.17960 -10.17944 -10.17878 -10.17496 -1.12190 -1.11158 -1.10810 -1.09004 -1.01948 -1.00055 -0.93273 -0.90651 -0.88692 -0.87151 -0.82102 -0.81659 -0.79467 -0.77699 -0.75615 -0.75192 -0.73568 -0.69754 -0.68791 -0.68357 -0.66283 -0.64508 -0.62704 -0.61654 -0.60806 -0.58714 -0.57415 -0.55577 -0.55229 -0.53906 -0.52137 -0.51507 -0.51152 -0.50410 -0.49584 -0.48993 -0.48318 -0.48091 -0.47686 -0.47468 -0.46984 -0.45991 -0.45531 -0.45266 -0.44128 -0.43514 -0.42191 -0.41878 -0.41498 -0.41157 -0.40565 -0.40421 -0.39817 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0.25039 0.25210 0.25591 0.25858 0.25962 0.26110 0.26600 0.26863 0.27181 0.27258 0.27504 0.27567 0.27661 0.28021 0.28112 0.28451 0.28729 0.28995 0.29308 0.29755 0.29903 0.30012 0.30549 0.30743 0.31159 0.31491 0.31647 0.31913 0.32486 0.32734 0.33022 0.33065 0.33222 0.33562 0.33896 0.34423 0.34514 0.34797 0.35044 0.35255 0.35691 0.35868 0.35934 0.36185 0.36308 0.36891 0.37011 0.37773 0.38184 0.38731 0.39254 0.39278 0.40036 0.40501 0.40993 0.41451 0.41836 0.42240 0.42806 0.43991 0.44176 0.44595 0.44660 0.45161 0.45889 0.46502 0.46937 0.47053 0.47898 0.48955 0.49739 0.49828 0.50167 0.50918 0.51472 0.52385 0.52839 0.53058 0.53788 0.54254 0.54487 0.55061 0.55339 0.55647 0.56034 0.56196 0.56858 0.57349 0.57458 0.58338 0.58936 0.59540 0.60020 0.60544 0.60717 0.60807 0.61324 0.62053 0.62796 0.63267 0.64014 0.64954 0.65063 0.65283 0.65953 0.66193 0.66989 0.67248 0.67842 0.68054 0.68611 0.68983 0.69407 0.69554 0.70020 0.70075 0.70568 0.70829 0.71191 0.71555 0.71752 0.71983 0.72545 0.73194 0.73801 0.74037 0.74702 0.75150 0.75286 0.75549 0.75917 0.76367 0.76703 0.77382 0.77883 0.78374 0.79306 0.79389 0.80263 0.80304 0.80641 0.81176 0.81680 0.82603 0.83166 0.83489 0.83703 0.84374 0.84727 0.84774 0.85801 0.86060 0.86594 0.87601 0.89031 0.89420 0.89651 0.90986 0.91676 0.92528 0.92846 0.93303 0.94194 0.94606 0.95535 0.95742 0.96413 0.97094 0.97896 0.98313 0.99633 0.99769 1.00138 1.00919 1.01412 1.01959 1.02743 1.03207 1.04588 1.04672 1.05024 1.05468 1.05872 1.06377 1.06780 1.07040 1.07392 1.08242 1.08901 1.09551 1.10065 1.10439 1.11008 1.11405 1.12010 1.13043 1.13355 1.13760 1.13955 1.14652 1.15140 1.15364 1.16184 1.17147 1.17193 1.18647 1.20065 1.21212 1.21957 1.23422 1.24458 1.24911 1.25976 1.26675 1.27554 1.28759 1.30186 1.31216 1.31872 1.32650 1.33648 1.34178 1.35712 1.36213 1.37680 1.38556 1.38687 1.40646 1.41158 1.41485 1.42630 1.42773 1.44022 1.44683 1.46219 1.47105 1.47810 1.47959 1.48786 1.49325 1.49513 1.50984 1.51131 1.52053 1.52270 1.52750 1.53797 1.54601 1.55577 1.56022 1.56531 1.56825 1.57123 1.57401 1.58492 1.58766 1.59300 1.59839 1.60026 1.61150 1.63084 1.63296 1.64401 1.64752 1.65341 1.66020 1.66804 1.67257 1.67924 1.68050 1.69545 1.70056 1.71348 1.71745 1.72307 1.73124 1.73952 1.74392 1.74684 1.75569 1.75667 1.76275 1.76634 1.77450 1.77889 1.78103 1.78852 1.79954 1.80845 1.81984 1.82418 1.83201 1.83863 1.85295 1.85738 1.86399 1.86945 1.88414 1.89013 1.90077 1.90406 1.90609 1.90922 1.92241 1.93519 1.93709 1.94879 1.95422 1.95980 1.96267 1.97025 1.97691 1.97971 1.98946 1.99940 2.00467 2.02206 2.02870 2.03388 2.04216 2.04309 2.04819 2.05258 2.06440 2.07210 2.07966 2.09122 2.09734 2.10749 2.12184 2.13090 2.14944 2.15722 2.16564 2.16989 2.17800 2.19853 2.21341 2.22217 2.22432 2.23497 2.24330 2.24963 2.26966 2.28701 2.31988 2.32294 2.33544 2.34268 2.35004 2.35625 2.37675 2.40310 2.40366 2.41759 2.42430 2.42806 2.44468 2.44922 2.45549 2.47614 2.49523 2.50915 2.51077 2.52840 2.53533 2.55498 2.56956 2.57197 2.58184 2.58942 2.59602 2.59986 2.63388 2.63908 2.66227 2.66620 2.67253 2.67738 2.68311 2.69417 2.69730 2.70566 2.71090 2.71972 2.72949 2.73242 2.73521 2.74573 2.74920 2.75899 2.76442 2.77939 2.78364 2.78943 2.79308 2.79792 2.80420 2.81110 2.81516 2.82227 2.82268 2.83098 2.83451 2.84139 2.84702 2.84870 2.86154 2.87638 2.88484 2.88895 2.89184 2.90862 2.91308 2.91793 2.92259 2.94442 2.94953 2.97172 2.98740 2.99249 3.00024 3.01018 3.01538 3.03180 3.04902 3.05373 3.06582 3.07676 3.08404 3.08902 3.10621 3.10781 3.12004 3.12401 3.13209 3.13741 3.14570 3.15527 3.17547 3.19136 3.20726 3.21676 3.22563 3.23890 3.25015 3.25474 3.26478 3.28885 3.32175 3.32994 3.35272 3.36054 3.37681 3.38212 3.38934 3.40155 3.40490 3.44450 3.45615 3.48950 3.52813 3.54985 3.55313 3.57569 3.59622 3.59784 3.60411 3.62118 3.66087 3.66548 3.71887 3.74647 3.75909 3.79588 3.80168 3.82653 3.84654 3.86257 3.87395 3.90182 3.99407 4.00128 4.01952 4.02609 4.03797 4.04178 4.04358 4.07880 4.08401 4.08915 4.09836 4.11474 4.14771 4.15420 4.17066 4.18768 4.19609 4.24675 4.29799 4.34516 4.43263 4.47103 4.59519 4.66158 4.82286 4.84614 4.91442 5.07443 5.09104 5.12867 5.14585 5.18864 5.26648 5.27271 5.42454 5.43547 5.45238 5.46375 5.65719 5.79983 5.86068 5.89924 5.98647 23.55235 23.60969 23.74217 23.78881 23.87117 23.91781 23.93235 23.93352 23.94025 23.94940 23.95358 23.97010 23.99122 24.03022 24.04726 24.07996 24.09566 24.11391 24.17103 24.18061 24.20574 24.46501 35.64219 35.69200 35.89502 49.93465 49.94842 49.96495 49.98883 50.05525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.014925 0.021427 -0.031073 -0.015780 -0.333203 0.024311 0.044946 -0.186498 0.355903 -0.073997 0.728482 -0.271372 -0.138064 -0.271252 -0.237098 -0.422426 -0.904257 -0.053792 0.028744 -0.580261 -0.763262 1.935154 0.041061 0.106890 -0.138014 -0.158877 0.068360 -0.208849 -0.256439 -1.335099 0.157692 0.159372 0.159582 0.164504 0.212280 0.192840 0.173878 0.175165 0.178621 0.174497 0.182459 0.177984 0.180182 0.174542 0.183592 0.185212 0.177009 -0.00000 -7.8543 -1.4919 2.4641 8.3659 -132.0389 -161.2870 -170.1963 -4.4658 14.7873 0.6492 22.4685 -6.7796 -15.6888 -4.4658 14.7873 0.6492 -197.0526 17.6838 69.0953 -19.5917 -15.6328 -60.4055 -7.9598 -12.5609 -12.1862 15.6027 -9057.4252 -2392.8209 -1647.7166 -109.4311 201.6023 -28.9863 -48.2380 147.1528 -36.0656 -2104.4549 -2360.9857 -768.1316 134.2068 68.7474 6.9860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-26T00:00:00.000 0 Electronic spectrum azoxystrobin_E CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.363967 RMSD=4.029e-10 PG=C01 [X(C22H17N3O5)] 0 -1.8916746198 -1.648007377 1.1140442216 0 2.7536753365 -1.4192350891 0.5760477168 0 -0.6596848983 2.113564459 -1.6315989169 0 -1.8426503053 -1.7099351579 -1.8095060171 0 -2.261954924 2.7013789413 -0.1651888712 0 -0.7468624849 0.2459031043 1.815120826 0 1.610025346 0.3772777153 1.5005851389 0 2.0397250222 0.1476417888 -2.4804924266 0 -3.2718982978 0.0202565417 -0.0205542907 0 -3.0976417251 -0.9521810958 0.9748874207 0 -2.1645086119 0.439544544 -0.9179791283 0 -4.5385284743 0.6101366593 -0.1213038507 0 -4.1331768724 -1.3452076803 1.8129159718 0 -5.5869410352 0.2313933447 0.7125887284 0 -5.385890589 -0.7525158174 1.6802166605 0 -0.7291605515 -0.9755629298 1.2804788263 0 -1.731341594 1.8461548167 -0.8557421565 0 -1.5088879121 -0.4212954678 -1.7309234024 0 0.4348387526 -1.6172889919 0.8769371497 0 1.5867310124 -0.8562279339 1.004377141 0 3.8653788349 -0.6021899211 0.3983830904 0 3.9692346572 0.1737120788 -0.7662777086 0 4.8900332169 -0.6306258144 1.3279958832 0 5.1216450452 0.9437868313 -0.9798845003 0 6.0338546758 0.1347377692 1.1034144124 0 6.1482867268 0.9216742407 -0.0434148874 0 0.4295700788 0.8604926796 1.8948813346 0 -0.1383026761 3.4568776683 -1.5762209235 0 -1.0274447238 -2.5203942054 -2.6853896132 0 2.9072022931 0.1661023577 -1.7172338492 0 -4.6958019951 1.3727227037 -0.8750225913 0 -3.9418728475 -2.1056571135 2.5607124546 0 -6.5577589515 0.7016643353 0.6047010083 0 -6.1962004956 -1.0551162655 2.3337743901 0 -0.6748544037 -0.0961260278 -2.3444379929 0 0.4316339161 -2.6040379332 0.437132219 0 4.781508251 -1.2434559105 2.2142523726 0 5.1998496286 1.5451599146 -1.877221695 0 6.8374445008 0.1167932228 1.8304242684 0 7.0388084008 1.5155952921 -0.2101742488 0 0.4303381626 1.8587815661 2.3189655077 0 0.1722883083 3.7034179269 -0.5591756249 0 0.7218340003 3.456840394 -2.2433179917 0 -0.8854391365 4.174746072 -1.9197954933 0 -1.3919659942 -3.5399681728 -2.5748961841 0 0.0222980197 -2.4634111573 -2.3885132428 0 -1.1461137052 -2.191047659 -3.7207061222 Gaussian 16 26-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8917,-1.648,1.114;2.7537,-1.4192,.576;-.6597,2.1136,-1.6316;-1.8426,-1.7099,-1.8095;-2.262,2.7014,-.1652;-.7469,.2459,1.8151;1.61,.3773,1.5006;2.0397,.1476,-2.4805;-3.2719,.0203,-.0206;-3.0976,-.9522,.9749;-2.1645,.4395,-.918;-4.5385,.6101,-.1213;-4.1332,-1.3452,1.8129;-5.5869,.2314,.7126;-5.3859,-.7525,1.6802;-.7292,-.9756,1.2805;-1.7313,1.8462,-.8557;-1.5089,-.4213,-1.7309;.4348,-1.6173,.8769;1.5867,-.8562,1.0044;3.8654,-.6022,.3984;3.9692,.1737,-.7663;4.89,-.6306,1.328;5.1216,.9438,-.9799;6.0339,.1347,1.1034;6.1483,.9217,-.0434;.4296,.8605,1.8949;-.1383,3.4569,-1.5762;-1.0274,-2.5204,-2.6854;2.9072,.1661,-1.7172;-4.6958,1.3727,-.875;-3.9419,-2.1057,2.5607;-6.5578,.7017,.6047;-6.1962,-1.0551,2.3338;-.6749,-.0961,-2.3444;.4316,-2.604,.4371;4.7815,-1.2435,2.2143;5.1998,1.5452,-1.8772;6.8374,.1168,1.8304;7.0388,1.5156,-.2102;.4303,1.8588,2.319;.1723,3.7034,-.5592;.7218,3.4568,-2.2433;-.8854,4.1747,-1.9198;-1.392,-3.54,-2.5749;.0223,-2.4634,-2.3885;-1.1461,-2.191,-3.7207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/octa #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 azoxystrobin_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1503 A 1323 A 1323 1927 1503 105 105 2895.7053779272 47 47 47 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 -0.0553224801 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.681992 0.000000 4.817238 5.385667 0.000000 2.924617 5.186674 4.006271 0.000000 4.548704 6.533409 2.250145 4.726446 0.000000 2.321422 4.069613 3.921178 4.261921 3.499499 0.000000 4.063631 2.321672 4.239912 5.218633 4.813365 2.381410 0.000000 5.621472 3.508171 3.445618 4.355876 5.512409 5.121232 4.010780 0.000000 2.444470 6.223794 3.714978 2.869958 2.868680 3.129924 5.125867 5.854986 0.000000 1.399248 5.883462 4.704912 3.146751 3.917480 2.769036 4.919954 6.288227 1.402464 0.000000 2.925992 5.465868 2.361375 2.349186 2.385809 3.084972 4.483351 4.494690 1.485761 2.527960 0.000000 3.692037 7.601374 4.425688 3.937070 3.091603 4.273071 6.363133 7.003791 1.400879 2.391365 2.509933 0.000000 2.367370 6.997432 5.991071 4.301335 4.877421 3.741492 6.004072 7.665942 2.442930 1.388919 3.810352 2.780088 0.000000 4.165130 8.503476 5.771970 4.914207 4.234012 4.964086 7.241446 8.268544 2.437519 2.768801 3.796725 1.392118 2.410357 0.000000 3.651301 8.241131 6.443567 5.064520 5.009380 4.747170 7.088832 8.559296 2.821128 2.402798 4.306847 2.412534 1.392187 1.394562 0.000000 1.353263 3.580952 4.245908 3.365586 4.237843 1.333467 2.711165 4.803459 3.024873 2.388229 2.982611 4.357835 3.465177 5.037586 4.679175 0.000000 4.014341 5.729587 1.349781 3.683454 1.220583 3.265504 4.344492 4.443614 2.530762 3.612294 1.473112 3.153956 4.803680 4.464612 5.151689 3.678301 0.000000 3.121728 4.948479 2.675168 1.333478 3.573476 3.687854 4.561577 3.671266 2.495704 3.182356 1.353426 3.582380 4.505475 4.798674 5.174624 3.159704 2.440647 0.000000 2.338766 2.346649 4.627094 3.523140 5.197078 2.397518 2.397561 4.118613 4.150536 3.595884 3.769469 5.540062 4.670851 6.301307 5.939190 1.389083 4.437337 3.465460 0.000000 3.569068 1.364625 4.562282 4.517456 5.369994 2.705117 1.329775 3.654760 5.042320 4.685448 4.409793 6.398139 5.797429 7.261517 7.006066 2.335343 4.666104 4.153780 1.386474 0.000000 5.894877 1.391047 5.654410 6.219604 6.983939 4.898896 2.694592 3.490442 7.176606 6.995606 6.259198 8.506790 8.156585 9.494205 9.340861 4.693324 6.236225 5.783547 3.609438 2.371497 0.000000 6.419075 2.411826 5.093005 6.197940 6.751158 5.376839 3.278105 2.581128 7.281048 7.364783 6.141375 8.543330 8.637617 9.670102 9.713990 5.252139 5.941518 5.594140 4.289498 3.142025 1.403298 0.000000 6.860933 2.398198 6.862154 7.505855 8.030118 5.725398 3.435711 4.820222 8.298154 8.001939 7.480390 9.619654 9.064441 10.530375 10.282681 5.629971 7.399038 7.095562 4.585381 3.326775 1.383801 2.425038 0.000000 7.764573 3.689455 5.934382 7.498795 7.633506 6.537467 4.336489 3.519077 8.498517 8.658666 7.303843 9.703991 9.934332 10.864888 10.970956 6.559350 6.913256 6.811129 5.654472 4.435422 2.422369 1.402388 2.803343 0.000000 8.123565 3.667768 7.496634 8.598096 8.775959 6.818872 4.448240 5.366342 9.374084 9.196855 8.449385 10.653695 10.298649 11.627768 11.468675 6.855837 8.189354 8.076856 5.871105 4.557272 2.396335 2.785664 1.394470 2.413881 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5.170789 5.675146 7.372115 8.301776 10.506398 10.629013 11.547731 11.788894 12.614232 12.724467 7.107219 7.318268 7.196578 9.760312 2.471191 4.306959 0.000000 4.513115 9.128114 7.511174 6.045574 5.986181 5.626450 7.980170 9.615314 3.905232 3.385002 5.390960 3.398287 2.147443 2.157440 1.084116 5.568149 6.206880 6.236537 6.812422 7.898157 10.256035 10.698430 11.139855 11.961170 12.349242 12.725765 6.911080 8.505544 7.352216 10.038625 4.294412 2.497425 2.491324 0.000000 3.981217 4.694110 2.321875 2.062590 3.885106 4.174218 4.497665 2.728896 3.486921 4.197696 2.130915 4.513215 5.550116 5.794935 6.230775 3.730467 2.665490 1.085241 3.731302 4.111823 5.328498 4.912328 6.688829 6.045067 7.546374 7.272268 4.484050 3.674491 2.473387 3.645995 4.526005 6.226727 6.628911 7.300041 0.000000 2.601916 2.610542 5.265586 3.319514 5.980440 3.377850 3.377541 4.320906 4.562077 3.933649 4.223704 5.945190 4.931017 6.658738 6.230328 2.170394 5.114118 3.637369 1.080330 2.170451 3.974859 4.656040 4.956341 6.049066 6.271340 6.733624 3.758724 6.411951 3.447615 4.294579 6.620194 4.887283 7.733522 7.065734 3.905262 0.000000 6.775359 2.612799 7.461015 7.764516 8.416284 5.739371 3.632410 5.611876 8.452733 7.981345 7.803237 9.785383 8.924295 10.579930 10.193244 5.595639 7.835035 7.470572 4.563080 3.438073 2.132580 3.398781 1.082954 3.886159 2.168352 3.413639 4.844374 7.788797 7.705907 4.577823 10.305698 8.772731 11.616933 10.979975 7.202077 4.891906 0.000000 8.332689 4.559598 5.892161 7.758675 7.742508 7.119329 5.065606 3.507617 8.805854 9.122478 7.508416 9.939493 10.443980 11.170853 11.401429 7.174836 7.012520 6.992532 6.347582 5.208157 3.401514 2.151622 3.886316 1.083042 3.401330 2.156644 6.119894 5.678128 7.480713 2.680229 9.947767 10.797908 12.046277 12.424326 6.117537 6.731119 4.969059 0.000000 8.934497 4.539825 8.495861 9.588017 9.667555 7.585421 5.244288 6.450044 10.277853 10.028987 9.417699 11.552722 11.067623 12.475097 12.255129 7.664802 9.144959 9.090325 6.701458 5.403621 3.376515 3.869461 2.145572 3.394955 1.083800 2.152683 6.451209 8.451180 9.444777 5.294819 11.912707 11.030244 13.463876 13.095901 8.597060 7.097788 2.494890 4.297509 0.000000 9.566371 5.252974 7.851421 9.583435 9.376156 8.144361 5.804666 5.658310 10.420301 10.499615 9.293004 11.613031 11.708559 12.724394 12.770711 8.292723 8.800089 8.895355 7.389803 6.068429 3.863420 3.395907 3.404331 2.143580 2.154580 1.083319 6.967241 7.559470 9.353093 4.600275 11.754298 11.889771 13.645261 13.720266 8.164149 7.813139 4.311103 2.482275 2.482184 0.000000 4.375060 4.379618 4.106096 5.911556 3.758914 2.059378 2.063071 5.343493 4.749745 4.706878 4.384664 5.674827 5.598866 6.437118 6.407448 3.233636 3.840806 5.035966 3.763314 3.230583 4.641608 4.988183 5.202696 5.807580 5.987428 6.257311 1.084633 4.248499 6.807781 5.029008 6.059301 5.906898 7.287738 7.238925 5.175949 4.843352 5.344860 6.360392 6.657643 7.084222 0.000000 5.974727 5.847552 2.090432 5.909966 2.661738 4.293778 4.168082 4.452227 5.071313 5.892401 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6.344995 6.726312 7.015344 5.163633 4.984929 2.687539 4.895603 5.619306 6.678804 6.362981 8.022430 7.524898 8.957308 8.741841 6.582515 6.124831 1.092901 5.098963 5.779157 6.876029 7.507518 7.965579 2.550470 4.466259 8.441467 7.591372 9.993917 9.646553 7.440696 6.817491 6.129482 6.620767 1.786872 1.792793 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9998,-1.9013,.2712;-2.6666,-1.6092,.5173;.5321,2.6606,-.2199;1.8532,.011,2.4791;2.16,2.1943,-1.7016;.8083,-1.0285,-1.5198;-1.5613,-.8411,-1.3744;-2.1179,1.6367,1.7299;3.2758,.1649,-.0087;3.1729,-1.2312,-.0933;2.1231,1.0203,.375;4.5148,.7339,-.3304;4.2507,-2.031,-.4506;5.6048,-.0519,-.6943;5.4747,-1.4392,-.7506;.8189,-1.5748,-.3034;1.639,1.9973,-.6155;1.4734,.8948,1.5557;-.3329,-1.8387,.4268;-1.508,-1.42,-.1784;-3.8141,-.9423,.1006;-3.9872,.4076,.4426;-4.8045,-1.6393,-.5689;-5.1748,1.0617,.0841;-5.9837,-.9809,-.9161;-6.1672,.3647,-.5947;-.3873,-.6875,-1.9913;-.038,3.5908,-1.1628;1.04,-.0431,3.6726;-2.9588,1.0941,1.1522;4.617,1.8117,-.284;4.1143,-3.1051,-.494;6.5527,.4182,-.9304;6.3178,-2.06,-1.0319;.6071,1.5042,1.7921;-.3072,-2.2738,1.4153;-4.6424,-2.6816,-.8141;-5.3065,2.1045,.3452;-6.7606,-1.5229,-1.4426;-7.0849,.8704,-.8697;-.4116,-.2331,-2.9759;-.3227,3.0753,-2.0819;-.9198,3.9941,-.6683;.6691,4.3907,-1.3905;1.4466,-.8531,4.2753;-.0004,-.2538,3.4146;1.1105,.901,4.2186; 0.3173612 0.1030896 0.0970583 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= 1323 RedAO= T EigKep= 1.00D-06 NBF= 1323 NBsUse= 1317 1.00D-06 EigRej= 7.38D-07 NBFU= 1317 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= 1466 1466 1466 1466 1466 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36910014287 -1389.46368195042 -0.094581807552 -1389.46376127023 -0.000079319814 -1389.46412976232 -0.000368492091 -1389.46417843885 -0.000048676529 -1389.46418750947 -0.000009070619 -1389.46418854201 -0.000001032535 -1389.46418861193 -0.000000069927 -1389.46418862737 -0.000000015437 -1389.46418862829 -0.000000000918 -1389.46418862809 0.000000000196 -1389.46418862825 -0.000000000158 -1389.46418862837 -0.000000000123 -1389.46418863 13 1.383322279711e+03 -9.035213306347e+03 3.366770539534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320077358 LenY= 11317816846 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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8.28142 8.29154 8.32606 8.32945 8.34035 8.37650 8.39521 8.46536 8.47081 8.48501 8.48800 8.49960 8.54250 8.60258 8.64040 8.67561 8.77254 8.91872 9.37206 9.38884 10.24886 10.26897 10.42503 10.46497 10.56595 10.60983 10.69536 10.73214 10.89120 10.94074 11.05044 11.14552 11.24063 11.32460 11.70472 14.41586 14.44054 14.44527 14.45242 14.47785 14.49341 14.50410 14.51021 14.51673 14.51972 14.54733 14.55926 14.63888 14.66913 14.69301 14.79564 14.95501 14.99996 15.03188 15.08570 15.10001 15.12399 15.13240 15.13751 15.23993 24.09271 24.09916 24.29851 24.32489 24.53933 24.61660 24.92090 24.95393 25.00744 25.08107 25.12310 25.15087 25.27980 25.33681 25.36545 25.39301 25.41638 25.42353 25.61523 25.66205 25.79313 25.80095 36.32059 36.40875 37.04804 50.24024 50.27279 50.30896 50.34165 50.50620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.786836 -0.746422 -0.518148 -0.549633 -0.810257 -1.006957 -0.842293 -1.025749 0.839267 0.328129 0.323623 -0.322043 -0.270688 -0.437973 -0.196506 1.173124 0.416565 0.164313 -0.385804 0.523237 -0.084131 1.492651 0.036181 -0.405565 -0.038551 -0.425494 0.522400 -0.110243 -0.174308 0.391681 0.151092 0.154602 0.152359 0.154080 0.251872 0.174697 0.165854 0.170842 0.160464 0.159745 0.181857 0.181492 0.169346 0.160701 0.165294 0.201615 0.170519 -0.00000 -7.8070 -1.7112 2.5840 8.3996 -132.0930 -161.1871 -169.8547 -4.2985 14.9152 0.5188 22.2853 -6.8088 -15.4764 -4.2985 14.9152 0.5188 -198.5314 15.1205 67.8521 -19.6396 -16.8545 -57.5527 -7.1621 -13.2848 -10.6284 15.8676 -9094.5335 -2395.6851 -1651.2383 -101.7039 201.4459 -26.9640 -45.7951 146.8357 -36.2543 -2106.2706 -2352.4445 -768.1497 129.3351 68.6726 7.4446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-26T00:00:00.000 0 Single Point azoxystrobin_E CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.4641886 RMSD=2.367e-09 Dipole=3.1021969,-1.0637638,-0.4069639 Quadrupole=16.1793061,-7.5716704,-8.6076356,10.630077,5.3481627,-3.3767003 PG=C01 [X(C22H17N3O5)] 0 -1.8916746198 -1.648007377 1.1140442216 0 2.7536753365 -1.4192350891 0.5760477168 0 -0.6596848983 2.113564459 -1.6315989169 0 -1.8426503053 -1.7099351579 -1.8095060171 0 -2.261954924 2.7013789413 -0.1651888712 0 -0.7468624849 0.2459031043 1.815120826 0 1.610025346 0.3772777153 1.5005851389 0 2.0397250222 0.1476417888 -2.4804924266 0 -3.2718982978 0.0202565417 -0.0205542907 0 -3.0976417251 -0.9521810958 0.9748874207 0 -2.1645086119 0.439544544 -0.9179791283 0 -4.5385284743 0.6101366593 -0.1213038507 0 -4.1331768724 -1.3452076803 1.8129159718 0 -5.5869410352 0.2313933447 0.7125887284 0 -5.385890589 -0.7525158174 1.6802166605 0 -0.7291605515 -0.9755629298 1.2804788263 0 -1.731341594 1.8461548167 -0.8557421565 0 -1.5088879121 -0.4212954678 -1.7309234024 0 0.4348387526 -1.6172889919 0.8769371497 0 1.5867310124 -0.8562279339 1.004377141 0 3.8653788349 -0.6021899211 0.3983830904 0 3.9692346572 0.1737120788 -0.7662777086 0 4.8900332169 -0.6306258144 1.3279958832 0 5.1216450452 0.9437868313 -0.9798845003 0 6.0338546758 0.1347377692 1.1034144124 0 6.1482867268 0.9216742407 -0.0434148874 0 0.4295700788 0.8604926796 1.8948813346 0 -0.1383026761 3.4568776683 -1.5762209235 0 -1.0274447238 -2.5203942054 -2.6853896132 0 2.9072022931 0.1661023577 -1.7172338492 0 -4.6958019951 1.3727227037 -0.8750225913 0 -3.9418728475 -2.1056571135 2.5607124546 0 -6.5577589515 0.7016643353 0.6047010083 0 -6.1962004956 -1.0551162655 2.3337743901 0 -0.6748544037 -0.0961260278 -2.3444379929 0 0.4316339161 -2.6040379332 0.437132219 0 4.781508251 -1.2434559105 2.2142523726 0 5.1998496286 1.5451599146 -1.877221695 0 6.8374445008 0.1167932228 1.8304242684 0 7.0388084008 1.5155952921 -0.2101742488 0 0.4303381626 1.8587815661 2.3189655077 0 0.1722883083 3.7034179269 -0.5591756249 0 0.7218340003 3.456840394 -2.2433179917 0 -0.8854391365 4.174746072 -1.9197954933 0 -1.3919659942 -3.5399681728 -2.5748961841 0 0.0222980197 -2.4634111573 -2.3885132428 0 -1.1461137052 -2.191047659 -3.7207061222