Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization difenoconazole_RS CONF127 water EM64L-G16RevC.01 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557213/Gau-24639.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557213/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF127/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 difenoconazole_RS CONF127 water 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.733 1.7324 1.398 1.4284 1.3967 1.4179 1.3646 1.3711 1.3355 1.4383 1.3334 1.3064 1.3108 1.3467 1.5308 1.5278 1.5257 1.513 1.0925 1.087 1.0897 1.0893 1.0946 1.3938 1.392 1.0905 1.0913 1.0899 1.3848 1.3846 1.0809 1.3859 1.0818 1.3866 1.0817 1.0781 1.0788 1.3886 1.3867 1.3859 1.0822 1.3857 1.0821 1.3861 1.0811 1.3856 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.8859 106.4422 120.8007 121.9598 109.7131 128.1263 102.2852 101.8704 106.1631 111.0387 111.2919 107.7068 111.1755 109.3784 102.8839 110.4545 108.6941 113.8147 110.8187 109.8919 112.1875 107.9928 108.9687 111.0824 109.0943 107.3784 102.8648 108.7083 111.1742 113.489 111.9258 108.5702 123.2307 119.9917 116.7561 109.6969 111.8403 111.2683 107.8727 107.6683 108.3444 121.7299 116.2632 121.9899 122.5728 119.4395 117.9855 119.4686 120.5888 119.9419 118.9275 119.5302 121.5414 116.2177 123.4619 120.2715 110.5606 123.0781 126.3311 115.5576 121.4072 123.03 122.4235 116.8863 120.5952 119.5473 121.3104 119.1412 119.8644 120.1838 119.9491 119.6812 119.5651 120.7511 119.4296 119.7496 120.82 119.5542 119.5683 120.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -15.7952 -132.5876 105.3089 -5.2588 116.5708 -122.7939 32.0174 151.0229 -89.1616 -34.3889 -154.985 85.5593 147.3935 -35.1485 -41.7124 141.8169 176.0166 0.7745 -92.2615 30.4841 146.8246 82.0419 -155.2126 -38.8721 -1.2187 -179.3342 -176.0863 5.7982 -0.1094 179.0878 1.0527 179.0926 -0.5863 -179.769 53.3576 -67.6238 174.1991 -62.4845 176.5342 58.3571 176.5676 55.5862 -62.5909 48.4053 -133.3355 166.5286 -15.2122 -74.6546 103.6046 23.8025 141.0598 -95.6251 -95.7227 21.5346 144.8497 139.8255 -102.9172 20.3979 174.8933 -65.4593 55.8628 -69.972 49.6753 170.9975 54.9763 174.6237 -64.0542 0.2152 178.6605 -178.0964 0.3489 -179.5777 0.9607 -1.2084 179.33 179.1382 -1.1781 0.6127 -179.7036 1.0784 -178.5774 -179.4526 0.8916 176.7826 -0.7619 -2.9031 179.5523 -177.4159 -0.0565 2.2326 179.592 -176.7501 2.8617 -0.4072 179.2046 176.2825 -3.1266 -0.2567 -179.6658 0.6092 -179.9591 -179.011 0.4207 0.7097 -179.6035 -179.8798 -0.193 179.5754 -0.1542 0.1506 -179.579 179.762 -0.5084 0.0786 179.8082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2696.3695747326 44 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= 712 RedAO= T EigKep= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.91D-07 NBFU= 709 Berny optimization. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00232 0.00485 0.00672 0.00821 0.01097 0.01261 0.01620 0.01898 0.02050 0.02120 0.02183 0.02254 0.02258 0.02263 0.02266 0.02272 0.02273 0.02276 0.02281 0.02284 0.02294 0.02322 0.02336 0.02539 0.02657 0.02678 0.02965 0.03643 0.03736 0.04006 0.04769 0.04971 0.05240 0.05653 0.05767 0.05885 0.05948 0.06564 0.06865 0.07915 0.09553 0.09955 0.10889 0.11094 0.11488 0.12631 0.15157 0.15281 0.15539 0.15906 0.15927 0.15962 0.15987 0.16000 0.16002 0.16026 0.16066 0.16075 0.16134 0.16312 0.19672 0.20503 0.21496 0.21978 0.22496 0.23081 0.23565 0.24033 0.24348 0.24486 0.24724 0.24935 0.25114 0.25415 0.26666 0.27918 0.28391 0.29579 0.30948 0.31859 0.32109 0.32493 0.34225 0.34352 0.34531 0.34788 0.34822 0.34864 0.34905 0.35371 0.35738 0.35755 0.35771 0.35846 0.35916 0.35944 0.36034 0.36182 0.36245 0.37482 0.38306 0.39526 0.40100 0.41047 0.42357 0.43398 0.43646 0.43809 0.45435 0.45805 0.47416 0.47654 0.47769 0.48052 0.48183 0.48824 0.49435 0.50613 0.51173 0.52280 0.54045 0.55239 0.57098 0.62540 0.64621 -8.57723430e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34359 3.33966 2.68918 2.75195 2.67382 2.71911 2.61531 2.63583 2.57539 2.74366 2.53941 2.49575 2.50805 2.57514 2.90917 2.90637 2.88985 2.86783 2.06273 2.05300 2.05941 2.05726 2.06700 2.64883 2.64315 2.06689 2.06408 2.06398 2.62637 2.62653 2.04411 2.62908 2.04436 2.63003 2.04453 2.03654 2.03863 2.63168 2.62543 2.62979 2.04670 2.63420 2.04633 2.63125 2.04530 2.62769 2.04538 1.91501 1.85778 2.07868 2.13076 1.91068 2.23840 1.79111 1.79095 1.84713 1.94201 1.94116 1.87120 1.94370 1.91668 1.79119 1.91973 1.87258 1.99480 1.94104 1.93557 1.96687 1.88474 1.89666 1.93071 1.88452 1.89920 1.79573 1.88281 1.92223 1.98195 1.95366 1.92203 2.16749 2.07924 2.03610 1.91232 1.93363 1.92787 1.89650 1.89231 1.90044 2.13189 2.02025 2.13089 2.14025 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0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00006 -0.00007 0.00001 -0.00001 0.00007 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 3.34358 3.33965 2.68919 2.75194 2.67382 2.71911 2.61531 2.63583 2.57539 2.74366 2.53941 2.49576 2.50805 2.57514 2.90917 2.90637 2.88985 2.86783 2.06273 2.05301 2.05941 2.05726 2.06700 2.64883 2.64316 2.06689 2.06408 2.06398 2.62637 2.62653 2.04411 2.62907 2.04436 2.63003 2.04453 2.03654 2.03863 2.63169 2.62542 2.62978 2.04670 2.63420 2.04633 2.63126 2.04530 2.62768 2.04538 1.91501 1.85777 2.07869 2.13076 1.91068 2.23840 1.79112 1.79095 1.84713 1.94199 1.94120 1.87122 1.94368 1.91667 1.79119 1.91973 1.87258 1.99479 1.94104 1.93558 1.96687 1.88473 1.89667 1.93069 1.88453 1.89920 1.79573 1.88281 1.92223 1.98194 1.95365 1.92204 2.16750 2.07923 2.03610 1.91231 1.93363 1.92787 1.89650 1.89231 1.90045 2.13190 2.02025 2.13089 2.14025 2.06742 2.07546 2.08152 2.11297 2.08868 2.07329 2.10054 2.10936 2.02504 2.15316 2.10422 1.92713 2.14356 2.21234 2.00478 2.12503 2.15335 2.10867 2.05530 2.11744 2.08384 2.09648 2.10285 2.08570 2.09019 2.10730 2.07850 2.09958 2.10508 2.07682 2.10014 2.10621 2.07827 2.08089 2.12402 -0.22978 -2.25668 1.88359 -0.15041 1.97915 -2.19707 0.54465 2.61903 -1.56710 -0.62809 -2.72779 1.45717 2.70050 -0.48295 -1.00291 2.20188 3.07048 0.00991 -1.64889 0.48891 2.54635 1.39538 -2.75000 -0.69256 -0.01585 -3.13947 -3.07001 0.08955 -0.00104 3.13247 0.01407 3.13681 -0.00805 -3.14142 0.93440 -1.17739 3.02935 -1.07766 3.09374 1.01729 3.09135 0.97957 -1.09689 0.88701 -2.28428 2.94277 -0.22852 -1.27041 1.84148 0.46482 2.49488 -1.59850 -1.61295 0.41712 2.60692 2.46212 -1.79101 0.39880 3.05113 -1.13977 0.96761 -1.22843 0.86386 2.97123 0.98253 3.07482 -1.10100 0.00224 3.12475 -3.11032 0.01219 -3.13086 0.02167 -0.01676 3.13577 3.12157 -0.01401 -0.00209 -3.13767 0.01099 -3.12880 -3.14159 0.00180 3.09671 -0.00429 -0.05081 3.13138 -3.09790 0.00000 0.04188 3.13978 -3.08498 0.06038 -0.00886 3.13651 3.07991 -0.06190 0.00185 -3.13996 0.00798 3.14117 -3.13739 -0.00420 0.00584 -3.14130 -3.13554 0.00051 3.14058 -0.00030 0.00742 -3.13346 3.13564 -0.00667 -0.00039 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000479 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.211122e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7694 1.7673 1.4231 1.4563 1.4149 1.4389 1.384 1.3948 1.3628 1.4519 1.3438 1.3207 1.3272 1.3627 1.5395 1.538 1.5292 1.5176 1.0916 1.0864 1.0898 1.0887 1.0938 1.4017 1.3987 1.0938 1.0923 1.0922 1.3898 1.3899 1.0817 1.3912 1.0818 1.3918 1.0819 1.0777 1.0788 1.3926 1.3893 1.3916 1.0831 1.394 1.0829 1.3924 1.0823 1.3905 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.722 106.4429 119.0995 122.0838 109.474 128.2509 102.6232 102.614 105.8328 111.2692 111.2205 107.2118 111.3656 109.8179 102.6278 109.9922 107.291 114.2934 111.2134 110.9 112.6933 107.9874 108.6706 110.6215 107.9751 108.816 102.8876 107.877 110.1355 113.5573 111.9363 110.1242 124.1882 119.1314 116.66 109.5676 110.7889 110.4589 108.6613 108.4214 108.8873 122.1486 115.7521 122.091 122.6273 118.4547 118.9151 119.262 121.0642 119.6729 118.7908 120.3521 120.8571 116.027 123.3665 120.5627 110.4161 122.8173 126.7575 114.8653 121.7553 123.3777 120.8178 117.7602 121.3202 119.3953 120.12 120.4843 119.5016 119.7589 120.7394 119.0893 120.2968 120.6121 118.9932 120.3288 120.6772 119.0761 119.2264 121.6975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -13.1657 -129.2981 107.9215 -8.6166 113.3991 -125.8814 31.2054 150.0596 -89.7878 -35.9847 -156.2891 83.4919 154.7247 -27.6737 -57.4584 126.1611 175.9293 0.5689 -94.4695 28.0192 145.9012 79.9577 -157.5536 -39.6715 -0.9081 -179.88 -175.9015 5.1266 -0.0611 179.4773 0.8053 179.7269 -0.4601 -179.9901 53.5388 -67.4584 173.5697 -61.7439 177.259 58.2871 177.122 56.1248 -62.8471 50.8237 -130.8742 168.6099 -13.0881 -72.788 105.5141 26.6299 142.9443 -91.5894 -92.4174 23.897 149.3633 141.0668 -102.6188 22.8475 174.8176 -65.303 55.4404 -70.3822 49.4973 170.2407 56.2961 176.1755 -63.0811 0.1317 179.0394 -178.2087 0.699 -179.389 1.2378 -0.9606 179.6662 178.8534 -0.8032 -0.1198 -179.7764 0.6293 -179.2668 -180.0003 0.1036 177.4275 -0.2462 -2.911 179.4153 -177.496 0.001 2.3994 179.8964 -176.7558 3.4583 -0.5052 179.7089 176.466 -3.5458 0.1046 -179.9072 0.4563 179.976 -179.7586 -0.2389 0.3339 -179.9843 -179.6543 0.0276 179.9413 -0.0181 0.4232 -179.5362 179.6605 -0.3801 -0.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524884549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.463648 0.000000 2.954512 11.403582 0.000000 4.513458 10.474456 2.234413 0.000000 4.980322 5.857871 6.342883 6.326917 0.000000 4.405714 12.025946 2.834980 2.854945 7.788194 0.000000 4.455503 13.087383 3.121528 3.881009 8.531195 1.335542 0.000000 6.435513 13.840978 4.414571 4.161563 9.860064 2.173428 2.244618 0.000000 3.148616 10.334338 1.398043 1.396750 5.694570 2.464756 3.291862 4.319367 0.000000 4.224362 11.946567 1.428440 2.302486 7.024911 3.655554 3.961991 4.692010 2.313770 0.000000 3.425414 10.679276 2.415485 2.365367 6.370407 1.438286 2.426085 3.570549 1.530822 3.516413 0.000000 4.920249 11.057232 2.310835 1.417916 6.678358 3.861098 4.603091 4.862666 2.254447 1.525663 3.545440 0.000000 2.736207 9.003697 2.416585 2.413866 4.166819 3.787332 4.588828 5.776761 1.527797 3.284464 2.495922 3.056903 0.000000 5.223722 13.361665 2.416662 3.197213 8.503617 3.709473 3.692278 4.045283 3.365045 1.513026 4.131001 2.545789 4.616510 0.000000 1.733006 8.968999 2.979220 3.718572 3.609471 4.524750 5.047026 6.628549 2.571174 4.044234 3.223543 4.202986 1.393839 5.353207 0.000000 3.997008 7.919239 3.572925 2.749971 3.661972 4.707132 5.705766 6.546741 2.529439 4.084460 3.437944 3.350975 1.392017 5.459824 2.372230 0.000000 2.654218 7.926356 4.310294 4.833025 2.335318 5.830277 6.390639 7.953724 3.847512 5.241903 4.464991 5.255443 2.430145 6.627656 1.384808 2.755008 0.000000 4.497140 6.706811 4.745223 4.126301 2.423056 5.981506 6.934850 7.889898 3.823245 5.269338 4.632710 4.589734 2.435224 6.711628 2.766178 1.384644 2.404315 0.000000 3.955938 6.716103 5.035102 4.990197 1.364570 6.451871 7.220546 8.508078 4.332371 5.754043 5.045592 5.407497 2.805143 7.213877 2.393048 2.386882 1.385894 1.386586 0.000000 5.679176 12.534956 3.715257 3.087152 8.681329 1.333433 2.182457 1.310760 3.280452 4.129744 2.492964 4.044142 4.662569 3.908101 5.614486 5.329192 6.886901 6.659517 7.335831 0.000000 5.731592 14.082621 4.035712 4.472165 9.702150 2.057381 1.306391 1.346713 4.235038 4.529688 3.444713 5.088765 5.655752 3.858176 6.258404 6.659532 7.614605 7.956633 8.368435 2.063476 0.000000 6.179723 4.489490 7.378406 7.023607 1.371137 8.556113 9.421052 10.578135 6.556090 8.018984 7.130647 7.469681 5.060536 9.492756 4.725841 4.274600 3.546352 2.917700 2.378693 9.338335 10.547606 0.000000 6.492977 3.989546 7.604029 6.999969 2.418669 8.318542 9.271904 10.291817 6.587660 8.333406 6.911775 7.675277 5.195015 9.741025 5.029567 4.342687 4.039235 3.144424 2.935545 9.019250 10.354503 1.388606 0.000000 7.329507 3.987260 8.478457 8.113243 2.350058 9.835720 10.699045 11.828910 7.731657 8.991940 8.422143 8.409259 6.235739 10.492437 5.902321 5.382323 4.679812 3.997931 3.529356 10.589053 11.815372 1.386738 2.410694 0.000000 7.859916 2.700239 8.872925 8.074175 3.668825 9.424791 10.441902 11.317452 7.789043 9.549913 8.054200 8.772995 6.456534 10.941913 6.389860 5.490655 5.424896 4.326668 4.287926 10.024969 11.474948 2.397330 1.385942 2.777917 0.000000 8.564635 2.699982 9.637615 9.063525 3.625689 10.791845 11.730957 12.736592 8.783104 10.135945 9.386491 9.429722 7.324882 11.622155 7.099732 6.351700 5.918653 4.988389 4.717800 11.463302 12.812785 2.399398 2.783539 1.385744 2.410921 0.000000 8.786593 1.732362 9.802454 9.034860 4.125882 10.596679 11.604398 12.491952 8.797341 10.376636 9.213251 9.582538 7.408630 11.816363 7.296904 6.386183 6.217924 5.111565 5.010690 11.196670 12.647019 2.757130 2.396822 2.393122 1.386133 1.385593 0.000000 4.301015 12.027408 2.057795 3.175274 6.894459 4.655058 4.851253 5.737893 3.058511 1.092548 4.378900 2.169367 3.636060 2.146579 4.154016 4.386710 5.198681 5.382003 5.726976 5.211662 5.473296 7.967892 8.459376 8.829254 9.703797 10.034013 10.418646 0.000000 2.757352 10.708001 2.756446 3.316578 6.192868 2.053282 2.547344 4.193918 2.173005 4.084754 1.086953 4.367932 2.711523 4.721613 2.942737 3.827292 4.135977 4.823446 4.940759 3.299088 3.763934 7.028518 6.832510 8.352159 8.026979 9.357042 9.203656 4.799709 0.000000 4.133809 10.028861 3.338349 2.595947 6.249517 2.067588 3.247704 3.934343 2.149915 4.296399 1.089667 3.967629 2.739230 4.967124 3.593543 3.282241 4.632899 4.404258 4.969747 2.705770 4.091624 6.817627 6.409788 8.130022 7.441308 8.970212 8.656092 5.169098 1.753957 0.000000 5.963393 11.700630 3.208131 2.046453 7.630358 4.280883 5.020992 4.806246 3.168812 2.199796 4.244932 1.089329 4.079521 2.636334 5.276309 4.224495 6.315341 5.451153 6.381892 4.128410 5.242816 8.337304 8.490826 9.232843 9.509045 10.185822 10.300772 2.830360 5.168846 4.578280 0.000000 5.035340 10.369574 2.884952 2.080852 6.023191 4.756831 5.532613 5.922326 2.739137 2.184734 4.181708 1.094630 2.981411 3.424096 4.059054 2.961308 4.881848 3.996789 4.847318 5.027965 6.123624 6.788296 7.119983 7.613742 8.197359 8.638190 8.889652 2.350544 4.908903 4.501153 1.773228 0.000000 6.150351 13.876337 3.353492 3.830247 9.109921 4.698480 4.720557 4.768902 4.238189 2.142581 5.121035 2.872931 5.389311 1.090500 6.174047 6.073189 7.375490 7.284643 7.859432 4.712419 4.727451 10.075584 10.385533 10.987952 11.553698 12.105158 12.354436 2.443717 5.769389 5.881589 2.641239 3.608566 0.000000 5.575500 13.451941 2.745703 3.014587 8.859528 3.073486 3.144475 3.034290 3.351940 2.169963 3.787257 2.751517 4.786896 1.091306 5.659494 5.582323 6.982819 6.918215 7.523499 2.992486 3.063998 9.761284 9.857604 10.830474 11.007399 11.892938 11.962821 3.066165 4.499197 4.526987 2.654389 3.797009 1.763692 0.000000 5.075826 13.974126 2.663358 4.015575 8.867730 3.954120 3.566132 4.283188 3.853193 2.161810 4.451800 3.486060 5.056262 1.089887 5.550412 6.079019 6.841504 7.279098 7.604060 4.340527 3.761804 9.946680 10.238034 10.965089 11.493877 12.151225 12.382072 2.524449 4.825576 5.414588 3.708711 4.288418 1.760253 1.768468 0.000000 4.873340 8.150040 3.848348 2.371882 4.535077 4.673736 5.804568 6.265523 2.714063 4.098044 3.592456 3.014634 2.141299 5.355894 3.359270 1.080911 3.835708 2.119017 3.356671 5.027304 6.590079 4.947448 4.879137 5.972263 5.857558 6.803442 6.741835 4.532028 4.237389 3.287134 3.675268 2.666884 5.868938 5.354428 6.127041 0.000000 2.773122 8.183972 5.002915 5.806689 2.545480 6.539896 6.944640 8.683528 4.717650 5.991788 5.220563 6.183432 3.408138 7.325093 2.147717 3.836798 1.081810 3.383432 2.141881 7.683119 8.214003 3.805201 4.408666 4.824297 5.766894 6.089541 6.476784 5.855059 4.711436 5.457205 7.260854 5.825216 8.091806 7.735937 7.407076 4.917463 0.000000 5.578830 5.961846 5.643116 4.715261 2.713783 6.763175 7.804353 8.560147 4.665696 6.012414 5.461984 5.129141 3.403440 7.436837 3.847579 2.136296 3.393739 1.081700 2.159144 7.299200 8.755020 2.725657 2.861483 3.599876 3.799141 4.391586 4.462242 6.121738 5.750777 5.098069 5.856567 4.440274 7.918937 7.608537 8.094597 2.425092 4.289200 0.000000 6.178162 12.004657 4.175052 2.922619 8.559798 2.123567 3.208763 2.134198 3.458828 4.454795 2.820927 3.982764 4.698713 4.404670 5.815002 5.085857 6.990508 6.395452 7.237248 1.078097 3.120497 9.082860 8.681689 10.302797 9.589172 11.084675 10.749674 5.537539 3.771902 2.658825 3.947483 4.880129 5.083273 3.501388 5.030621 4.597978 7.875565 6.897763 0.000000 6.341301 15.100463 4.773879 5.451802 10.586032 3.096457 2.083147 2.135753 5.169519 5.198293 4.431269 5.928673 6.573779 4.320599 7.067193 7.643346 8.427255 8.926291 9.266321 3.105360 1.078849 11.484932 11.329112 12.749258 12.474171 13.780524 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4107698 0.0619785 0.0598470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.379297 6.426444 1.451880 2.463184 3.605094 1.539465 3.541722 0.000000 5.044710 10.863134 2.330884 1.438893 6.737080 3.886446 4.675436 4.879148 2.285825 1.529244 3.573826 0.000000 2.781148 8.983316 2.444352 2.439877 4.195858 3.824758 4.663040 5.828945 1.537983 3.354238 2.518090 3.101253 0.000000 5.370800 13.245985 2.436178 3.188670 8.602213 3.648221 3.677110 3.945808 3.372598 1.517589 4.098644 2.559537 4.658607 0.000000 1.769353 9.022704 3.038168 3.761382 3.633220 4.574604 5.135141 6.697656 2.598633 4.159747 3.249098 4.274751 1.401701 5.445022 0.000000 4.046674 7.832437 3.584459 2.751294 3.687591 4.745080 5.780280 6.592333 2.533020 4.120746 3.471156 3.359525 1.398697 5.475573 2.383380 0.000000 2.683101 8.012851 4.365783 4.871563 2.353862 5.888010 6.486988 8.028277 3.876359 5.355197 4.502050 5.320025 2.442598 6.724533 1.389817 2.768642 0.000000 4.545084 6.626511 4.769173 4.133395 2.443575 6.026758 7.018699 7.942058 3.835558 5.324985 4.671529 4.607166 2.446328 6.749957 2.778316 1.389899 2.416953 0.000000 3.992253 6.741395 5.073967 5.011046 1.383964 6.502922 7.311162 8.570673 4.351487 5.840551 5.083085 5.447838 2.814663 7.284919 2.399467 2.394171 1.391247 1.391753 0.000000 5.757003 12.518608 3.744609 3.084640 8.741853 1.343796 2.210023 1.327202 3.299943 4.102223 2.515857 4.039880 4.695533 3.802331 5.662193 5.356870 6.939896 6.692814 7.377798 0.000000 5.845126 14.165201 4.116709 4.535245 9.817132 2.094818 1.320696 1.362705 4.305338 4.565861 3.493723 5.153008 5.735594 3.817808 6.354766 6.736016 7.718250 8.041948 8.463169 2.099608 0.000000 6.265968 4.519400 7.414435 7.008629 1.394819 8.630412 9.544142 10.649349 6.574567 8.067491 7.199317 7.450271 5.075669 9.530545 4.766434 4.257617 3.598270 2.885047 2.395510 9.387395 10.665308 0.000000 6.630028 4.024077 7.759415 7.120621 2.423883 8.510413 9.499972 10.491531 6.728293 8.504312 7.095170 7.794835 5.323338 9.892849 5.142247 4.462975 4.130319 3.238708 3.012078 9.199275 10.586550 1.392625 0.000000 7.370329 4.025611 8.362902 7.916953 2.383466 9.786590 10.712131 11.752597 7.605728 8.853166 8.379377 8.178508 6.123367 10.349083 5.866705 5.207462 4.691164 3.824550 3.478421 10.491501 11.806354 1.389317 2.425098 0.000000 8.000124 2.730151 8.980056 8.120759 3.686540 9.585146 10.647072 11.474814 7.880409 9.647198 8.210757 8.804145 6.540760 11.019549 6.484708 5.545452 5.512476 4.356642 4.340736 10.161123 11.676361 2.403850 1.391623 2.798012 0.000000 8.627986 2.730656 9.513037 8.835449 3.662321 10.741936 11.748554 12.646392 8.648908 9.963135 9.350169 9.153384 7.213551 11.438234 7.078139 6.167900 5.948253 4.814947 4.681018 11.352602 12.800290 2.404315 2.799786 1.393961 2.430419 0.000000 8.883512 1.767270 9.770067 8.908695 4.145365 10.632302 11.700116 12.500661 8.751240 10.305387 9.256163 9.420168 7.373943 11.727786 7.321788 6.293239 6.269303 5.014575 5.006225 11.183836 12.722184 2.752135 2.399896 2.399100 1.392400 1.390512 0.000000 4.490372 11.961747 2.063281 3.203768 7.045309 4.663866 4.896943 5.711228 3.103071 1.091552 4.410020 2.176714 3.725767 2.162511 4.299017 4.447500 5.348928 5.470197 5.851749 5.182586 5.494213 8.050165 8.655886 8.721961 9.825652 9.890312 10.374874 0.000000 2.768262 10.861106 2.775601 3.329439 6.263196 2.064561 2.569209 4.227125 2.174464 4.110952 1.086403 4.393311 2.730951 4.690946 2.964717 3.868504 4.179504 4.876014 4.991281 3.325336 3.802860 7.138891 7.043400 8.381505 8.231931 9.408927 9.323516 4.832216 0.000000 4.155156 10.083710 3.359583 2.587059 6.290220 2.075727 3.278327 3.967436 2.143149 4.307969 1.089792 3.978680 2.746939 4.919315 3.599449 3.308011 4.652367 4.433063 4.992818 2.726437 4.136389 6.874436 6.586928 8.079620 7.593577 8.927061 8.693117 5.192711 1.769644 0.000000 6.089983 11.428990 3.238733 2.053608 7.672437 4.300852 5.093253 4.817558 3.195977 2.203293 4.265861 1.088654 4.114068 2.662034 5.340942 4.217235 6.370214 5.449247 6.406809 4.113487 5.308322 8.286040 8.580765 8.954020 9.497882 9.844627 10.078213 2.835734 5.188384 4.575464 0.000000 5.119795 10.131379 2.866944 2.085766 6.055576 4.766970 5.587182 5.935535 2.736913 2.187412 4.187529 1.093809 2.991791 3.452928 4.094076 2.943173 4.912407 3.990293 4.859737 5.019762 6.176731 6.731201 7.203251 7.335338 8.188638 8.312607 8.682851 2.367306 4.908875 4.495085 1.789127 0.000000 6.320852 13.728747 3.378914 3.826698 9.237956 4.632564 4.695347 4.635992 4.257342 2.147371 5.094730 2.890627 5.450899 1.093751 6.290146 6.105780 7.500163 7.343707 7.957013 4.586696 4.661608 10.124601 10.548277 10.838817 11.629174 11.900768 12.249081 2.470538 5.746664 5.836804 2.663409 3.663370 0.000000 5.659030 13.275312 2.742794 2.964538 8.887674 2.963883 3.099483 2.918614 3.311532 2.161658 3.699787 2.749524 4.771424 1.092262 5.685058 5.543664 7.010481 6.895693 7.526750 2.843989 3.016087 9.733501 9.945608 10.626919 11.023098 11.649330 11.813062 3.070183 4.414699 4.419865 2.681967 3.803150 1.775908 0.000000 5.208597 13.900035 2.660443 4.000966 8.963225 3.878206 3.522022 4.175236 3.844979 2.157481 4.402893 3.492081 5.083303 1.092209 5.630407 6.085881 6.931244 7.311424 7.669516 4.232945 3.696125 9.995507 10.391629 10.851397 11.585456 12.006428 12.324798 2.525979 4.774336 5.355914 3.732130 4.302112 1.773192 1.777164 0.000000 4.914780 8.019501 3.824156 2.333439 4.570044 4.688452 5.852486 6.283863 2.691669 4.075991 3.610749 2.971391 2.137328 5.314813 3.364999 1.081697 3.850330 2.134424 3.371484 5.030599 6.638041 4.927151 5.015967 5.764364 5.916589 6.571360 6.619786 4.531120 4.264893 3.309713 3.615636 2.607466 5.838456 5.268618 6.079943 0.000000 2.797502 8.325518 5.072760 5.853034 2.552800 6.605562 7.050506 8.769151 4.754004 6.125015 5.260717 6.260277 3.423536 7.447513 2.157221 3.850416 1.081830 3.393083 2.143855 7.745022 8.329126 3.875187 4.473156 4.909133 5.854920 6.196764 6.574040 6.028485 4.758056 5.476768 7.330334 5.865822 8.244711 7.785901 7.526621 4.932087 0.000000 5.626889 5.794254 5.667221 4.724651 2.717688 6.812712 7.891163 8.615114 4.682899 6.061473 5.507620 5.143431 3.420350 7.470834 3.860190 2.149907 3.401060 1.081919 2.156880 7.336355 8.842916 2.637179 2.918291 3.341138 3.774179 4.117507 4.279773 6.202104 5.809857 5.136857 5.848464 4.437030 7.972334 7.584837 8.123330 2.459657 4.290441 0.000000 6.237792 11.936163 4.175774 2.881858 8.595463 2.130008 3.236275 2.152849 3.453164 4.391321 2.837896 3.936564 4.709672 4.270051 5.839592 5.091320 7.019799 6.405321 7.255195 1.077689 3.156237 9.098681 8.839974 10.158687 9.696475 10.920872 10.692031 5.476668 3.798449 2.681844 3.881259 4.837166 4.923905 3.326887 4.903040 4.582992 7.912223 6.913190 0.000000 6.466718 15.199618 4.864053 5.521215 10.711468 3.135234 2.099459 2.153675 5.245877 5.247047 4.482035 6.001979 6.660070 4.305427 7.174306 7.724381 8.542345 9.017853 9.370390 3.141223 1.078798 11.614945 11.568162 12.756924 12.685483 13.785629 13.734148 6.080013 4.657422 5.172413 6.120037 7.031652 5.058578 3.610485 3.963942 7.662629 9.080040 9.848961 4.169206 0.000000 6.019648 4.883844 7.251294 6.653402 2.664292 7.742625 8.710767 9.743416 6.162205 8.123295 6.335574 7.481764 4.827103 9.444305 4.625795 4.130900 3.752641 3.120953 2.871222 8.465810 9.806372 2.150864 1.083068 3.402451 2.153808 3.882787 3.387770 8.374438 6.219596 5.789383 8.291945 7.025069 10.178124 9.422589 9.901926 4.729062 4.121563 3.071769 8.150237 10.778346 0.000000 7.381504 4.888855 8.347943 8.084108 2.594071 10.056503 10.912626 12.017111 7.754082 8.751581 8.671243 8.168114 6.278831 10.266611 5.952797 5.452981 4.772908 4.124602 3.681840 10.795953 12.014060 2.143895 3.400313 1.082871 3.880753 2.158433 3.388427 8.488689 8.665702 8.493984 8.956966 7.256795 10.698341 10.651141 10.732720 6.047029 4.916720 3.752155 10.517776 12.929311 4.287079 0.000000 8.488689 2.868676 9.440383 8.458204 4.569810 9.732681 10.825792 11.557143 8.250632 10.153663 8.406552 9.271254 7.009127 11.460533 7.021218 6.036852 6.156271 4.992693 5.070059 10.245927 11.813164 3.388774 2.151215 3.880315 1.082326 3.409188 2.155235 10.430835 8.434229 7.683910 9.921406 8.746132 12.103030 11.366774 12.040484 6.323397 6.517872 4.437036 9.738207 12.830769 2.487080 4.963074 0.000000 9.513067 2.871471 10.319299 9.638574 4.534283 11.672928 12.679571 13.545186 9.512248 10.675605 10.296328 9.846830 8.090170 12.160416 7.968905 7.020895 6.834860 5.685679 5.578074 12.257490 13.716326 3.388685 3.882139 2.153694 3.409971 1.082368 2.154250 10.534127 10.383968 9.897771 10.497373 8.945752 12.556766 12.418505 12.745365 7.374987 7.054267 4.943970 11.807137 14.699089 4.965151 2.494010 4.301222 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3932754 0.0617942 0.0594929 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= 716 713 713 716 716 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2669.0915090674 44 44 44 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 -0.0520722948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.1868713799 44 44 44 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 -0.0526283685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.8915459185 44 44 44 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 -0.0524366441 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.7990513336 44 44 44 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 -0.0524695583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4811845726 44 44 44 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 -0.0526179421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.2367657342 44 44 44 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 -0.0524953327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4180778383 44 44 44 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 -0.0525592864 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.5421253614 44 44 44 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 -0.0525866998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3520010536 44 44 44 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 -0.0525300033 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.5296394132 44 44 44 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 -0.0525955763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4560601976 44 44 44 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 -0.0525779244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3955479082 44 44 44 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 -0.0525502450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3655057012 44 44 44 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 -0.0525363116 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3529938501 44 44 44 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 -0.0525304681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4809152539 44 44 44 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 -0.0525842904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.2080041114 44 44 44 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 -0.0525608262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.2845601515 44 44 44 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 -0.0525643821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.0924326940 44 44 44 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 -0.0525240078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.1853738405 44 44 44 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 -0.0525344994 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3718642539 44 44 44 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 -0.0525737436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.1334171784 44 44 44 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 -0.0525396705 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.0569555254 44 44 44 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 -0.0525468915 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3163299665 44 44 44 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 -0.0525576994 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4361441609 44 44 44 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 -0.0525631687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4138639455 44 44 44 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 -0.0525647849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4491025098 44 44 44 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 -0.0525702601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4277527996 44 44 44 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 -0.0525695970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4204444774 44 44 44 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 -0.0525681988 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4174308713 44 44 44 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 -0.0525680701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 712 RedAO= T EigKep= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.87D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37313994990 -2044.62672104849 -0.253581098596 -2044.92891782954 -0.302196781048 -2044.95017570463 -0.021257875092 -2044.96116997565 -0.010994271018 -2044.96155310667 -0.000383131022 -2044.96161096671 -0.000057860039 -2044.96161356252 -0.000002595803 -2044.96161381751 -0.000000254999 -2044.96161385534 -0.000000037830 -2044.96161385731 -0.000000001971 -2044.96161385795 -0.000000000635 -2044.96161385773 0.000000000218 -2044.96161385780 -0.000000000070 -2044.96161385763 0.000000000170 -2044.96161386 15 2.039022656701e+03 -1.020114599326e+04 3.420836180022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -1.56704003e+00 -3.29606737e-01 1.64075542e+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 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008122070 -0.005553574 -0.013433960 -0.013543388 -0.000995522 0.007356815 0.007666242 -0.001676833 -0.013192555 -0.002159009 -0.005345961 0.014514874 -0.000619251 0.005805303 -0.011471303 -0.011906579 0.002915928 0.004092674 0.003002655 -0.001150110 -0.018523337 0.011310425 -0.003553122 0.009212348 -0.013526745 -0.007462389 -0.002500674 0.007821455 0.010324360 0.003822121 -0.007216119 -0.004097294 -0.002175978 0.003533673 0.012093365 0.004618385 -0.000665014 0.000492386 0.000525686 0.004806556 -0.001421784 0.001078386 -0.004616661 0.001926771 0.004284773 -0.000347195 0.000710696 0.005241290 -0.001334705 0.000905325 -0.004542879 -0.001589352 0.001917076 0.004750987 0.006704659 -0.003770031 0.001998597 -0.010276688 0.001918562 0.013011152 0.017544520 -0.005904118 -0.004753732 -0.006283837 0.000218881 0.004540860 0.002091040 -0.004920810 0.000274478 0.000231285 0.004011949 -0.002687971 -0.000318576 -0.004584687 0.002216293 -0.002794188 0.004517151 -0.000536866 0.006919223 0.000532842 -0.003778668 -0.001008767 -0.000314171 -0.001046010 0.000627216 0.001381771 -0.000649166 0.000165091 0.001755442 0.001441103 0.000456041 -0.001364915 0.000058788 -0.001612480 -0.001005502 -0.001099731 0.000529062 0.002263903 0.001018443 -0.002000875 -0.001699065 0.000438634 -0.000332028 -0.000363272 -0.002372117 0.002138191 -0.000294899 0.000375000 -0.000846472 0.000201957 0.000025135 -0.001366158 0.000028377 -0.000940126 -0.000701990 0.000777285 -0.000676164 0.000414987 0.000119743 -0.000169407 0.001401776 0.000832039 -0.000805408 0.001480885 0.000046322 -0.000546224 -0.000877207 -0.000689620 0.000604532 -0.001023769 0.000470246 0.000400920 0.018523337 0.005315873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96734335180 -2044.96734451150 -0.000001159701 -2044.96734451467 -0.000000003170 -2044.96734452284 -0.000000008170 -2044.96734452318 -0.000000000340 -2044.96734452347 -0.000000000297 -2044.96734452342 0.000000000057 -2044.96734452323 0.000000000187 -2044.96734452 8 2.038163528248e+03 -1.015875238974e+04 3.400247787654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT343394.100S Wed Jul 21 05:11:35 2021 -1.75563991e+00 -7.46187700e-01 1.50842140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9673445 4.488E-9 1.727E-6 -17.4054283,14.0451556,3.3602727,17.9628276,3.2600022,2.8046996 C01 [X(C19H17Cl2N3O3)] -1.4023485 1.6321477 1.1330999 -0.000000966 0.000004927 -0.000001304 0.000001093 -0.000003635 -0.000000231 0.000002546 0.000000702 0.000002474 -0.000000389 -0.000000255 0.000001225 0.000000024 0.000000901 0.000001927 -0.000000864 -0.000000809 -0.000004360 -0.000001099 0.000000402 -0.000003153 0.000001538 -0.000000801 -0.000002428 -0.000000431 0.000000956 -0.000001174 0.000000445 0.000002049 -0.000000082 0.000000363 0.000001423 -0.000002121 -0.000001446 -0.000001682 0.000001755 -0.000001449 0.000001922 -0.000000981 0.000000615 0.000000766 0.000002271 -0.000000466 0.000002186 0.000000143 0.000000139 -0.000001375 0.000001056 0.000000754 0.000002377 0.000001497 -0.000000536 -0.000000990 0.000000714 -0.000000348 0.000001236 -0.000000221 0.000002152 0.000002039 -0.000001311 0.000002879 0.000001181 -0.000002458 0.000002271 0.000001681 0.000000647 -0.000004198 -0.000002628 -0.000000539 -0.000001192 -0.000001281 0.000001836 0.000002540 -0.000002622 -0.000000564 -0.000000376 -0.000001810 0.000001270 -0.000001015 -0.000001345 0.000001403 -0.000001035 0.000001991 0.000002955 0.000001479 0.000001606 -0.000003273 0.000000469 -0.000001198 -0.000002632 -0.000000364 -0.000001818 0.000001502 -0.000000608 -0.000000351 0.000001475 -0.000000664 0.000000611 0.000001965 -0.000000602 -0.000000646 0.000001234 -0.000000213 0.000002169 0.000000808 -0.000000241 -0.000001491 0.000000242 0.000000166 0.000002645 -0.000000235 -0.000000514 -0.000001239 0.000001158 0.000000315 -0.000002793 -0.000002612 0.000000915 0.000001938 -0.000003016 0.000001187 -0.000001185 -0.000001094 -0.000000070 0.000000214 0.000003389 -0.000000803 -0.000003359 -0.000001888 -0.000002001 -0.000002605 0.000002732 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization difenoconazole_RS CONF127 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF127 water 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF127/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7694 1.7673 1.4231 1.4563 1.4149 1.4389 1.384 1.3948 1.3628 1.4519 1.3438 1.3207 1.3272 1.3627 1.5395 1.538 1.5292 1.5176 1.0916 1.0864 1.0898 1.0887 1.0938 1.4017 1.3987 1.0938 1.0923 1.0922 1.3898 1.3899 1.0817 1.3912 1.0818 1.3918 1.0819 1.0777 1.0788 1.3926 1.3893 1.3916 1.0831 1.394 1.0829 1.3924 1.0823 1.3905 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -13.1657 -129.2981 107.9215 -8.6166 113.3991 -125.8814 31.2054 150.0596 -89.7878 -35.9847 -156.2891 83.4919 154.7247 -27.6737 -57.4584 126.1611 175.9293 0.5689 -94.4695 28.0192 145.9012 79.9577 -157.5536 -39.6715 -0.9081 -179.88 -175.9015 5.1266 -0.0611 179.4773 0.8053 179.7269 -0.4601 -179.9901 53.5388 -67.4584 173.5697 -61.7439 177.259 58.2871 177.122 56.1248 -62.8471 50.8237 -130.8742 168.6099 -13.0881 -72.788 105.5141 26.6299 142.9443 -91.5894 -92.4174 23.897 149.3633 141.0668 -102.6188 22.8475 174.8176 -65.303 55.4404 -70.3822 49.4973 170.2407 56.2961 176.1755 -63.0811 0.1317 179.0394 -178.2087 0.699 -179.389 1.2378 -0.9606 179.6662 178.8534 -0.8032 -0.1198 -179.7764 0.6293 -179.2668 179.9997 0.1036 177.4275 -0.2462 -2.911 179.4153 -177.496 0.001 2.3994 179.8964 -176.7558 3.4583 -0.5052 179.7089 176.466 -3.5458 0.1046 -179.9072 0.4563 179.976 -179.7586 -0.2389 0.3339 -179.9843 -179.6543 0.0276 179.9413 -0.0181 0.4232 -179.5362 179.6605 -0.3801 -0.0203 179.9391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00251 0.00376 0.00410 0.00708 0.00926 0.01017 0.01173 0.01322 0.01439 0.01664 0.01708 0.01750 0.01783 0.01838 0.02052 0.02134 0.02341 0.02419 0.02461 0.02524 0.02667 0.02716 0.02772 0.02924 0.02996 0.03070 0.03552 0.03690 0.03783 0.04190 0.04352 0.04396 0.04473 0.05057 0.05119 0.05626 0.05841 0.06296 0.06810 0.07307 0.08519 0.09151 0.09473 0.10389 0.10667 0.10799 0.11101 0.11116 0.11181 0.11407 0.11608 0.11821 0.11962 0.12127 0.12244 0.12315 0.12365 0.14446 0.14827 0.15320 0.15600 0.15899 0.17482 0.17502 0.17602 0.18123 0.19222 0.19383 0.19663 0.20433 0.20922 0.21968 0.22172 0.22521 0.23574 0.23786 0.24050 0.24790 0.25019 0.25037 0.25533 0.27494 0.28621 0.29307 0.30189 0.30258 0.31232 0.31895 0.33356 0.33449 0.33614 0.33700 0.34196 0.34351 0.34554 0.34874 0.35363 0.35775 0.35942 0.36023 0.36192 0.36256 0.36336 0.36381 0.36528 0.36887 0.37208 0.37623 0.38035 0.39924 0.40143 0.41137 0.42006 0.42488 0.43347 0.44481 0.46263 0.46611 0.46756 0.47975 0.48946 0.50829 0.51126 0.51552 0.54967 Angle between quadratic step and forces= 69.41 degrees. 1 2 0.00017273 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34359 3.33966 2.68918 2.75195 2.67382 2.71911 2.61531 2.63583 2.57539 2.74366 2.53941 2.49575 2.50805 2.57514 2.90917 2.90637 2.88985 2.86783 2.06273 2.05300 2.05941 2.05726 2.06700 2.64883 2.64315 2.06689 2.06408 2.06398 2.62637 2.62653 2.04411 2.62908 2.04436 2.63003 2.04453 2.03654 2.03863 2.63168 2.62543 2.62979 2.04670 2.63420 2.04633 2.63125 2.04530 2.62769 2.04538 1.91501 1.85778 2.07868 2.13076 1.91068 2.23840 1.79111 1.79095 1.84713 1.94201 1.94116 1.87120 1.94370 1.91668 1.79119 1.91973 1.87258 1.99480 1.94104 1.93557 1.96687 1.88474 1.89666 1.93071 1.88452 1.89920 1.79573 1.88281 1.92223 1.98195 1.95366 1.92203 2.16749 2.07924 2.03610 1.91232 1.93363 1.92787 1.89650 1.89231 1.90044 2.13189 2.02025 2.13089 2.14025 2.06742 2.07546 2.08151 2.11297 2.08869 2.07329 2.10054 2.10935 2.02505 2.15315 2.10422 1.92712 2.14357 2.21234 2.00478 2.12503 2.15335 2.10867 2.05530 2.11744 2.08384 2.09649 2.10285 2.08570 2.09019 2.10730 2.07850 2.09957 2.10508 2.07682 2.10013 2.10621 2.07827 2.08089 2.12402 -0.22979 -2.25668 1.88359 -0.15039 1.97919 -2.19704 0.54464 2.61903 -1.56709 -0.62805 -2.72776 1.45721 2.70046 -0.48300 -1.00284 2.20193 3.07055 0.00993 -1.64880 0.48903 2.54646 1.39553 -2.74983 -0.69240 -0.01585 -3.13950 -3.07006 0.08948 -0.00107 3.13247 0.01406 3.13683 -0.00803 -3.14142 0.93443 -1.17737 3.02936 -1.07763 3.09375 1.01730 3.09136 0.97956 -1.09689 0.88704 -2.28419 2.94280 -0.22843 -1.27039 1.84157 0.46478 2.49485 -1.59854 -1.61299 0.41708 2.60688 2.46208 -1.79104 0.39876 3.05114 -1.13975 0.96762 -1.22840 0.86389 2.97126 0.98255 3.07484 -1.10097 0.00230 3.12483 -3.11033 0.01220 -3.13093 0.02160 -0.01677 3.13577 3.12158 -0.01402 -0.00209 -3.13769 0.01098 -3.12880 3.14159 0.00181 3.09669 -0.00430 -0.05081 3.13139 -3.09789 0.00002 0.04188 3.13978 -3.08497 0.06036 -0.00882 3.13651 3.07991 -0.06189 0.00183 -3.13997 0.00796 3.14117 -3.13738 -0.00417 0.00583 -3.14132 -3.13556 0.00048 3.14057 -0.00032 0.00739 -3.13350 3.13567 -0.00663 -0.00035 3.14053 -0.00000 -0.00000 0.00000 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-0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00002 -0.00000 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 0.00007 0.00009 -0.00005 0.00000 -0.00011 -0.00014 -0.00013 -0.00017 -0.00020 -0.00020 -0.00001 0.00002 0.00005 0.00008 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00004 0.00003 0.00002 0.00004 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00011 -0.00002 -0.00010 -0.00002 -0.00010 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00001 -0.00001 0.00008 0.00007 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00002 -0.00000 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 0.00007 0.00009 -0.00005 0.00000 -0.00011 -0.00014 -0.00013 -0.00017 -0.00020 -0.00020 -0.00001 0.00002 0.00005 0.00008 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00004 0.00003 0.00002 0.00004 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00011 -0.00002 -0.00010 -0.00002 -0.00010 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00001 -0.00001 0.00008 0.00007 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 3.34359 3.33965 2.68918 2.75195 2.67382 2.71911 2.61531 2.63582 2.57539 2.74366 2.53941 2.49576 2.50805 2.57514 2.90917 2.90637 2.88985 2.86783 2.06273 2.05301 2.05941 2.05726 2.06700 2.64883 2.64316 2.06689 2.06408 2.06398 2.62637 2.62653 2.04411 2.62907 2.04436 2.63003 2.04453 2.03654 2.03863 2.63169 2.62543 2.62978 2.04670 2.63420 2.04633 2.63126 2.04530 2.62768 2.04538 1.91501 1.85776 2.07868 2.13076 1.91068 2.23841 1.79112 1.79095 1.84713 1.94199 1.94120 1.87122 1.94368 1.91667 1.79118 1.91973 1.87259 1.99479 1.94104 1.93558 1.96687 1.88473 1.89667 1.93069 1.88454 1.89920 1.79572 1.88281 1.92223 1.98195 1.95365 1.92204 2.16751 2.07922 2.03610 1.91231 1.93363 1.92787 1.89650 1.89231 1.90044 2.13190 2.02025 2.13089 2.14025 2.06742 2.07546 2.08152 2.11297 2.08869 2.07329 2.10054 2.10935 2.02505 2.15315 2.10422 1.92713 2.14357 2.21234 2.00478 2.12503 2.15335 2.10868 2.05529 2.11744 2.08384 2.09649 2.10285 2.08570 2.09018 2.10731 2.07850 2.09958 2.10507 2.07682 2.10014 2.10621 2.07827 2.08089 2.12402 -0.22980 -2.25670 1.88357 -0.15040 1.97916 -2.19706 0.54467 2.61905 -1.56709 -0.62810 -2.72780 1.45715 2.70039 -0.48307 -1.00277 2.20202 3.07050 0.00993 -1.64891 0.48889 2.54632 1.39535 -2.75003 -0.69260 -0.01586 -3.13948 -3.07001 0.08955 -0.00106 3.13247 0.01406 3.13681 -0.00804 -3.14142 0.93444 -1.17733 3.02940 -1.07761 3.09380 1.01734 3.09140 0.97963 -1.09683 0.88701 -2.28429 2.94277 -0.22853 -1.27041 1.84147 0.46482 2.49489 -1.59849 -1.61294 0.41713 2.60693 2.46212 -1.79100 0.39881 3.05111 -1.13979 0.96758 -1.22845 0.86384 2.97121 0.98251 3.07480 -1.10102 0.00222 3.12474 -3.11033 0.01219 -3.13085 0.02168 -0.01676 3.13577 3.12158 -0.01400 -0.00209 -3.13767 0.01099 -3.12879 -3.14159 0.00181 3.09670 -0.00429 -0.05082 3.13138 -3.09790 0.00000 0.04187 3.13977 -3.08498 0.06038 -0.00885 3.13651 3.07991 -0.06190 0.00184 -3.13997 0.00798 3.14117 -3.13739 -0.00420 0.00584 -3.14130 -3.13554 0.00051 3.14058 -0.00031 0.00741 -3.13347 3.13564 -0.00666 -0.00038 3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000663 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.400506e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7694 1.7673 1.4231 1.4563 1.4149 1.4389 1.384 1.3948 1.3628 1.4519 1.3438 1.3207 1.3272 1.3627 1.5395 1.538 1.5292 1.5176 1.0916 1.0864 1.0898 1.0887 1.0938 1.4017 1.3987 1.0938 1.0923 1.0922 1.3898 1.3899 1.0817 1.3912 1.0818 1.3918 1.0819 1.0777 1.0788 1.3926 1.3893 1.3916 1.0831 1.394 1.0829 1.3924 1.0823 1.3905 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.722 106.4429 119.0995 122.0838 109.474 128.2509 102.6232 102.614 105.8328 111.2692 111.2205 107.2118 111.3656 109.8179 102.6278 109.9922 107.291 114.2934 111.2134 110.9 112.6933 107.9874 108.6706 110.6215 107.9751 108.816 102.8876 107.877 110.1355 113.5573 111.9363 110.1242 124.1882 119.1314 116.66 109.5676 110.7889 110.4589 108.6613 108.4214 108.8873 122.1486 115.7521 122.091 122.6273 118.4547 118.9151 119.262 121.0642 119.6729 118.7908 120.3521 120.8571 116.027 123.3665 120.5627 110.4161 122.8173 126.7575 114.8653 121.7553 123.3777 120.8178 117.7602 121.3202 119.3953 120.12 120.4843 119.5016 119.7589 120.7394 119.0893 120.2968 120.6121 118.9932 120.3288 120.6772 119.0761 119.2264 121.6975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -13.1657 -129.2981 107.9215 -8.6166 113.3991 -125.8814 31.2054 150.0596 -89.7878 -35.9847 -156.2891 83.4919 154.7247 -27.6737 -57.4584 126.1611 175.9293 0.5689 -94.4695 28.0192 145.9012 79.9577 -157.5536 -39.6715 -0.9081 -179.88 -175.9015 5.1266 -0.0611 179.4773 0.8053 179.7269 -0.4601 -179.9901 53.5388 -67.4584 173.5697 -61.7439 177.259 58.2871 177.122 56.1248 -62.8471 50.8237 -130.8742 168.6099 -13.0881 -72.788 105.5141 26.6299 142.9443 -91.5894 -92.4174 23.897 149.3633 141.0668 -102.6188 22.8475 174.8176 -65.303 55.4404 -70.3822 49.4973 170.2407 56.2961 176.1755 -63.0811 0.1317 179.0394 -178.2087 0.699 -179.389 1.2378 -0.9606 179.6662 178.8534 -0.8032 -0.1198 -179.7764 0.6293 -179.2668 -180.0003 0.1036 177.4275 -0.2462 -2.911 179.4153 -177.496 0.001 2.3994 179.8964 -176.7558 3.4583 -0.5052 179.7089 176.466 -3.5458 0.1046 -179.9072 0.4563 179.976 -179.7586 -0.2389 0.3339 -179.9843 -179.6543 0.0276 179.9413 -0.0181 0.4232 -179.5362 179.6605 -0.3801 -0.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4174308713 44 44 44 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 -0.0525680701 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.599458 0.000000 3.061946 11.374914 0.000000 4.603261 10.330175 2.264019 0.000000 5.025966 5.912462 6.402136 6.365772 0.000000 4.476224 12.071817 2.878199 2.872027 7.858479 0.000000 4.554173 13.199473 3.206143 3.944296 8.641673 1.362839 0.000000 6.532129 13.845082 4.460738 4.184990 9.941916 2.193522 2.261574 0.000000 3.215359 10.292892 1.423054 1.414923 5.733504 2.490487 3.358171 4.359621 0.000000 4.392790 11.854809 1.456267 2.321759 7.134332 3.665539 4.018164 4.676055 2.354666 0.000000 3.464451 10.739824 2.446307 2.379297 6.426444 1.451880 2.463184 3.605094 1.539465 3.541722 0.000000 5.044710 10.863134 2.330884 1.438893 6.737080 3.886446 4.675436 4.879148 2.285825 1.529244 3.573826 0.000000 2.781148 8.983316 2.444352 2.439877 4.195858 3.824758 4.663040 5.828945 1.537983 3.354238 2.518090 3.101253 0.000000 5.370800 13.245985 2.436178 3.188670 8.602213 3.648221 3.677110 3.945808 3.372598 1.517589 4.098644 2.559537 4.658607 0.000000 1.769353 9.022704 3.038168 3.761382 3.633220 4.574604 5.135141 6.697656 2.598633 4.159747 3.249098 4.274751 1.401701 5.445022 0.000000 4.046674 7.832437 3.584459 2.751294 3.687591 4.745080 5.780280 6.592333 2.533020 4.120746 3.471156 3.359525 1.398697 5.475573 2.383380 0.000000 2.683101 8.012851 4.365783 4.871563 2.353862 5.888010 6.486988 8.028277 3.876359 5.355197 4.502050 5.320025 2.442598 6.724533 1.389817 2.768642 0.000000 4.545084 6.626511 4.769173 4.133395 2.443575 6.026758 7.018699 7.942058 3.835558 5.324985 4.671529 4.607166 2.446328 6.749957 2.778316 1.389899 2.416953 0.000000 3.992253 6.741395 5.073967 5.011046 1.383964 6.502922 7.311162 8.570673 4.351487 5.840551 5.083085 5.447838 2.814663 7.284919 2.399467 2.394171 1.391247 1.391753 0.000000 5.757003 12.518608 3.744609 3.084640 8.741853 1.343796 2.210023 1.327202 3.299943 4.102223 2.515857 4.039880 4.695533 3.802331 5.662193 5.356870 6.939896 6.692814 7.377798 0.000000 5.845126 14.165201 4.116709 4.535245 9.817132 2.094818 1.320696 1.362705 4.305338 4.565861 3.493723 5.153008 5.735594 3.817808 6.354766 6.736016 7.718250 8.041948 8.463169 2.099608 0.000000 6.265968 4.519400 7.414435 7.008629 1.394819 8.630412 9.544142 10.649349 6.574567 8.067491 7.199317 7.450271 5.075669 9.530545 4.766434 4.257617 3.598270 2.885047 2.395510 9.387395 10.665308 0.000000 6.630028 4.024077 7.759415 7.120621 2.423883 8.510413 9.499972 10.491531 6.728293 8.504312 7.095170 7.794835 5.323338 9.892849 5.142247 4.462975 4.130319 3.238708 3.012078 9.199275 10.586550 1.392625 0.000000 7.370329 4.025611 8.362902 7.916953 2.383466 9.786590 10.712131 11.752597 7.605728 8.853166 8.379377 8.178508 6.123367 10.349083 5.866705 5.207462 4.691164 3.824550 3.478421 10.491501 11.806354 1.389317 2.425098 0.000000 8.000124 2.730151 8.980056 8.120759 3.686540 9.585146 10.647072 11.474814 7.880409 9.647198 8.210757 8.804145 6.540760 11.019549 6.484708 5.545452 5.512476 4.356642 4.340736 10.161123 11.676361 2.403850 1.391623 2.798012 0.000000 8.627986 2.730656 9.513037 8.835449 3.662321 10.741936 11.748554 12.646392 8.648908 9.963135 9.350169 9.153384 7.213551 11.438234 7.078139 6.167900 5.948253 4.814947 4.681018 11.352602 12.800290 2.404315 2.799786 1.393961 2.430419 0.000000 8.883512 1.767270 9.770067 8.908695 4.145365 10.632302 11.700116 12.500661 8.751240 10.305387 9.256163 9.420168 7.373943 11.727786 7.321788 6.293239 6.269303 5.014575 5.006225 11.183836 12.722184 2.752135 2.399896 2.399100 1.392400 1.390512 0.000000 4.490372 11.961747 2.063281 3.203768 7.045309 4.663866 4.896943 5.711228 3.103071 1.091552 4.410020 2.176714 3.725767 2.162511 4.299017 4.447500 5.348928 5.470197 5.851749 5.182586 5.494213 8.050165 8.655886 8.721961 9.825652 9.890312 10.374874 0.000000 2.768262 10.861106 2.775601 3.329439 6.263196 2.064561 2.569209 4.227125 2.174464 4.110952 1.086403 4.393311 2.730951 4.690946 2.964717 3.868504 4.179504 4.876014 4.991281 3.325336 3.802860 7.138891 7.043400 8.381505 8.231931 9.408927 9.323516 4.832216 0.000000 4.155156 10.083710 3.359583 2.587059 6.290220 2.075727 3.278327 3.967436 2.143149 4.307969 1.089792 3.978680 2.746939 4.919315 3.599449 3.308011 4.652367 4.433063 4.992818 2.726437 4.136389 6.874436 6.586928 8.079620 7.593577 8.927061 8.693117 5.192711 1.769644 0.000000 6.089983 11.428990 3.238733 2.053608 7.672437 4.300852 5.093253 4.817558 3.195977 2.203293 4.265861 1.088654 4.114068 2.662034 5.340942 4.217235 6.370214 5.449247 6.406809 4.113487 5.308322 8.286040 8.580765 8.954020 9.497882 9.844627 10.078213 2.835734 5.188384 4.575464 0.000000 5.119795 10.131379 2.866944 2.085766 6.055576 4.766970 5.587182 5.935535 2.736913 2.187412 4.187529 1.093809 2.991791 3.452928 4.094076 2.943173 4.912407 3.990293 4.859737 5.019762 6.176731 6.731201 7.203251 7.335338 8.188638 8.312607 8.682851 2.367306 4.908875 4.495085 1.789127 0.000000 6.320852 13.728747 3.378914 3.826698 9.237956 4.632564 4.695347 4.635992 4.257342 2.147371 5.094730 2.890627 5.450899 1.093751 6.290146 6.105780 7.500163 7.343707 7.957013 4.586696 4.661608 10.124601 10.548277 10.838817 11.629174 11.900768 12.249081 2.470538 5.746664 5.836804 2.663409 3.663370 0.000000 5.659030 13.275312 2.742794 2.964538 8.887674 2.963883 3.099483 2.918614 3.311532 2.161658 3.699787 2.749524 4.771424 1.092262 5.685058 5.543664 7.010481 6.895693 7.526750 2.843989 3.016087 9.733501 9.945608 10.626919 11.023098 11.649330 11.813062 3.070183 4.414699 4.419865 2.681967 3.803150 1.775908 0.000000 5.208597 13.900035 2.660443 4.000966 8.963225 3.878206 3.522022 4.175236 3.844979 2.157481 4.402893 3.492081 5.083303 1.092209 5.630407 6.085881 6.931244 7.311424 7.669516 4.232945 3.696125 9.995507 10.391629 10.851397 11.585456 12.006428 12.324798 2.525979 4.774336 5.355914 3.732130 4.302112 1.773192 1.777164 0.000000 4.914780 8.019501 3.824156 2.333439 4.570044 4.688452 5.852486 6.283863 2.691669 4.075991 3.610749 2.971391 2.137328 5.314813 3.364999 1.081697 3.850330 2.134424 3.371484 5.030599 6.638041 4.927151 5.015967 5.764364 5.916589 6.571360 6.619786 4.531120 4.264893 3.309713 3.615636 2.607466 5.838456 5.268618 6.079943 0.000000 2.797502 8.325518 5.072760 5.853034 2.552800 6.605562 7.050506 8.769151 4.754004 6.125015 5.260717 6.260277 3.423536 7.447513 2.157221 3.850416 1.081830 3.393083 2.143855 7.745022 8.329126 3.875187 4.473156 4.909133 5.854920 6.196764 6.574040 6.028485 4.758056 5.476768 7.330334 5.865822 8.244711 7.785901 7.526621 4.932087 0.000000 5.626889 5.794254 5.667221 4.724651 2.717688 6.812712 7.891163 8.615114 4.682899 6.061473 5.507620 5.143431 3.420350 7.470834 3.860190 2.149907 3.401060 1.081919 2.156880 7.336355 8.842916 2.637179 2.918291 3.341138 3.774179 4.117507 4.279773 6.202104 5.809857 5.136857 5.848464 4.437030 7.972334 7.584837 8.123330 2.459657 4.290441 0.000000 6.237792 11.936163 4.175774 2.881858 8.595463 2.130008 3.236275 2.152849 3.453164 4.391321 2.837896 3.936564 4.709672 4.270051 5.839592 5.091320 7.019799 6.405321 7.255195 1.077689 3.156237 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8.671243 8.168114 6.278831 10.266611 5.952797 5.452981 4.772908 4.124602 3.681840 10.795953 12.014060 2.143895 3.400313 1.082871 3.880753 2.158433 3.388427 8.488689 8.665702 8.493984 8.956966 7.256795 10.698341 10.651141 10.732720 6.047029 4.916720 3.752155 10.517776 12.929311 4.287079 0.000000 8.488689 2.868676 9.440383 8.458204 4.569810 9.732681 10.825792 11.557143 8.250632 10.153663 8.406552 9.271254 7.009127 11.460533 7.021218 6.036852 6.156271 4.992693 5.070059 10.245927 11.813164 3.388774 2.151215 3.880315 1.082326 3.409188 2.155235 10.430835 8.434229 7.683910 9.921406 8.746132 12.103030 11.366774 12.040484 6.323397 6.517872 4.437036 9.738207 12.830769 2.487080 4.963074 0.000000 9.513067 2.871471 10.319299 9.638574 4.534283 11.672928 12.679571 13.545186 9.512248 10.675605 10.296328 9.846830 8.090170 12.160416 7.968905 7.020895 6.834860 5.685679 5.578074 12.257490 13.716326 3.388685 3.882139 2.153694 3.409971 1.082368 2.154250 10.534127 10.383968 9.897771 10.497373 8.945752 12.556766 12.418505 12.745365 7.374987 7.054267 4.943970 11.807137 14.699089 4.965151 2.494010 4.301222 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3932754 0.0617942 0.0594929 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= 712 RedAO= T EigKep= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.87D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96734452321 -2044.96734452 1 2.038163527795e+03 -1.015875238772e+04 3.400247786090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13694 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.47D+02 8.31D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.90D+01 9.49D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.39D-01 4.38D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.00D-03 3.55D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.99D-06 2.16D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.66D-08 9.96D-06. 61 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.39D-11 2.91D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.68D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.623 33.106 372.589 -22.577 -10.920 310.969 488.475 36.782 412.923 -27.283 -14.123 332.115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138659.300S Wed Jul 21 07:36:28 2021 -1.75564065e+00 -7.46186740e-01 1.50842134e+00 4.87622662e+02 3.31057000e+01 3.72589359e+02 -2.25772052e+01 -1.09202096e+01 3.10968841e+02 -6.1546 -0.0018 -0.0016 0.0019 1.6255 1.9608 10.7746 20.7358 34.0821 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 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF127 water 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 739 A 712 A 712 1142 739 105 105 2675.4174308713 44 44 44 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 -0.0525680701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.599458 0.000000 3.061946 11.374914 0.000000 4.603261 10.330175 2.264019 0.000000 5.025966 5.912462 6.402136 6.365772 0.000000 4.476224 12.071817 2.878199 2.872027 7.858479 0.000000 4.554173 13.199473 3.206143 3.944296 8.641673 1.362839 0.000000 6.532129 13.845082 4.460738 4.184990 9.941916 2.193522 2.261574 0.000000 3.215359 10.292892 1.423054 1.414923 5.733504 2.490487 3.358171 4.359621 0.000000 4.392790 11.854809 1.456267 2.321759 7.134332 3.665539 4.018164 4.676055 2.354666 0.000000 3.464451 10.739824 2.446307 2.379297 6.426444 1.451880 2.463184 3.605094 1.539465 3.541722 0.000000 5.044710 10.863134 2.330884 1.438893 6.737080 3.886446 4.675436 4.879148 2.285825 1.529244 3.573826 0.000000 2.781148 8.983316 2.444352 2.439877 4.195858 3.824758 4.663040 5.828945 1.537983 3.354238 2.518090 3.101253 0.000000 5.370800 13.245985 2.436178 3.188670 8.602213 3.648221 3.677110 3.945808 3.372598 1.517589 4.098644 2.559537 4.658607 0.000000 1.769353 9.022704 3.038168 3.761382 3.633220 4.574604 5.135141 6.697656 2.598633 4.159747 3.249098 4.274751 1.401701 5.445022 0.000000 4.046674 7.832437 3.584459 2.751294 3.687591 4.745080 5.780280 6.592333 2.533020 4.120746 3.471156 3.359525 1.398697 5.475573 2.383380 0.000000 2.683101 8.012851 4.365783 4.871563 2.353862 5.888010 6.486988 8.028277 3.876359 5.355197 4.502050 5.320025 2.442598 6.724533 1.389817 2.768642 0.000000 4.545084 6.626511 4.769173 4.133395 2.443575 6.026758 7.018699 7.942058 3.835558 5.324985 4.671529 4.607166 2.446328 6.749957 2.778316 1.389899 2.416953 0.000000 3.992253 6.741395 5.073967 5.011046 1.383964 6.502922 7.311162 8.570673 4.351487 5.840551 5.083085 5.447838 2.814663 7.284919 2.399467 2.394171 1.391247 1.391753 0.000000 5.757003 12.518608 3.744609 3.084640 8.741853 1.343796 2.210023 1.327202 3.299943 4.102223 2.515857 4.039880 4.695533 3.802331 5.662193 5.356870 6.939896 6.692814 7.377798 0.000000 5.845126 14.165201 4.116709 4.535245 9.817132 2.094818 1.320696 1.362705 4.305338 4.565861 3.493723 5.153008 5.735594 3.817808 6.354766 6.736016 7.718250 8.041948 8.463169 2.099608 0.000000 6.265968 4.519400 7.414435 7.008629 1.394819 8.630412 9.544142 10.649349 6.574567 8.067491 7.199317 7.450271 5.075669 9.530545 4.766434 4.257617 3.598270 2.885047 2.395510 9.387395 10.665308 0.000000 6.630028 4.024077 7.759415 7.120621 2.423883 8.510413 9.499972 10.491531 6.728293 8.504312 7.095170 7.794835 5.323338 9.892849 5.142247 4.462975 4.130319 3.238708 3.012078 9.199275 10.586550 1.392625 0.000000 7.370329 4.025611 8.362902 7.916953 2.383466 9.786590 10.712131 11.752597 7.605728 8.853166 8.379377 8.178508 6.123367 10.349083 5.866705 5.207462 4.691164 3.824550 3.478421 10.491501 11.806354 1.389317 2.425098 0.000000 8.000124 2.730151 8.980056 8.120759 3.686540 9.585146 10.647072 11.474814 7.880409 9.647198 8.210757 8.804145 6.540760 11.019549 6.484708 5.545452 5.512476 4.356642 4.340736 10.161123 11.676361 2.403850 1.391623 2.798012 0.000000 8.627986 2.730656 9.513037 8.835449 3.662321 10.741936 11.748554 12.646392 8.648908 9.963135 9.350169 9.153384 7.213551 11.438234 7.078139 6.167900 5.948253 4.814947 4.681018 11.352602 12.800290 2.404315 2.799786 1.393961 2.430419 0.000000 8.883512 1.767270 9.770067 8.908695 4.145365 10.632302 11.700116 12.500661 8.751240 10.305387 9.256163 9.420168 7.373943 11.727786 7.321788 6.293239 6.269303 5.014575 5.006225 11.183836 12.722184 2.752135 2.399896 2.399100 1.392400 1.390512 0.000000 4.490372 11.961747 2.063281 3.203768 7.045309 4.663866 4.896943 5.711228 3.103071 1.091552 4.410020 2.176714 3.725767 2.162511 4.299017 4.447500 5.348928 5.470197 5.851749 5.182586 5.494213 8.050165 8.655886 8.721961 9.825652 9.890312 10.374874 0.000000 2.768262 10.861106 2.775601 3.329439 6.263196 2.064561 2.569209 4.227125 2.174464 4.110952 1.086403 4.393311 2.730951 4.690946 2.964717 3.868504 4.179504 4.876014 4.991281 3.325336 3.802860 7.138891 7.043400 8.381505 8.231931 9.408927 9.323516 4.832216 0.000000 4.155156 10.083710 3.359583 2.587059 6.290220 2.075727 3.278327 3.967436 2.143149 4.307969 1.089792 3.978680 2.746939 4.919315 3.599449 3.308011 4.652367 4.433063 4.992818 2.726437 4.136389 6.874436 6.586928 8.079620 7.593577 8.927061 8.693117 5.192711 1.769644 0.000000 6.089983 11.428990 3.238733 2.053608 7.672437 4.300852 5.093253 4.817558 3.195977 2.203293 4.265861 1.088654 4.114068 2.662034 5.340942 4.217235 6.370214 5.449247 6.406809 4.113487 5.308322 8.286040 8.580765 8.954020 9.497882 9.844627 10.078213 2.835734 5.188384 4.575464 0.000000 5.119795 10.131379 2.866944 2.085766 6.055576 4.766970 5.587182 5.935535 2.736913 2.187412 4.187529 1.093809 2.991791 3.452928 4.094076 2.943173 4.912407 3.990293 4.859737 5.019762 6.176731 6.731201 7.203251 7.335338 8.188638 8.312607 8.682851 2.367306 4.908875 4.495085 1.789127 0.000000 6.320852 13.728747 3.378914 3.826698 9.237956 4.632564 4.695347 4.635992 4.257342 2.147371 5.094730 2.890627 5.450899 1.093751 6.290146 6.105780 7.500163 7.343707 7.957013 4.586696 4.661608 10.124601 10.548277 10.838817 11.629174 11.900768 12.249081 2.470538 5.746664 5.836804 2.663409 3.663370 0.000000 5.659030 13.275312 2.742794 2.964538 8.887674 2.963883 3.099483 2.918614 3.311532 2.161658 3.699787 2.749524 4.771424 1.092262 5.685058 5.543664 7.010481 6.895693 7.526750 2.843989 3.016087 9.733501 9.945608 10.626919 11.023098 11.649330 11.813062 3.070183 4.414699 4.419865 2.681967 3.803150 1.775908 0.000000 5.208597 13.900035 2.660443 4.000966 8.963225 3.878206 3.522022 4.175236 3.844979 2.157481 4.402893 3.492081 5.083303 1.092209 5.630407 6.085881 6.931244 7.311424 7.669516 4.232945 3.696125 9.995507 10.391629 10.851397 11.585456 12.006428 12.324798 2.525979 4.774336 5.355914 3.732130 4.302112 1.773192 1.777164 0.000000 4.914780 8.019501 3.824156 2.333439 4.570044 4.688452 5.852486 6.283863 2.691669 4.075991 3.610749 2.971391 2.137328 5.314813 3.364999 1.081697 3.850330 2.134424 3.371484 5.030599 6.638041 4.927151 5.015967 5.764364 5.916589 6.571360 6.619786 4.531120 4.264893 3.309713 3.615636 2.607466 5.838456 5.268618 6.079943 0.000000 2.797502 8.325518 5.072760 5.853034 2.552800 6.605562 7.050506 8.769151 4.754004 6.125015 5.260717 6.260277 3.423536 7.447513 2.157221 3.850416 1.081830 3.393083 2.143855 7.745022 8.329126 3.875187 4.473156 4.909133 5.854920 6.196764 6.574040 6.028485 4.758056 5.476768 7.330334 5.865822 8.244711 7.785901 7.526621 4.932087 0.000000 5.626889 5.794254 5.667221 4.724651 2.717688 6.812712 7.891163 8.615114 4.682899 6.061473 5.507620 5.143431 3.420350 7.470834 3.860190 2.149907 3.401060 1.081919 2.156880 7.336355 8.842916 2.637179 2.918291 3.341138 3.774179 4.117507 4.279773 6.202104 5.809857 5.136857 5.848464 4.437030 7.972334 7.584837 8.123330 2.459657 4.290441 0.000000 6.237792 11.936163 4.175774 2.881858 8.595463 2.130008 3.236275 2.152849 3.453164 4.391321 2.837896 3.936564 4.709672 4.270051 5.839592 5.091320 7.019799 6.405321 7.255195 1.077689 3.156237 9.098681 8.839974 10.158687 9.696475 10.920872 10.692031 5.476668 3.798449 2.681844 3.881259 4.837166 4.923905 3.326887 4.903040 4.582992 7.912223 6.913190 0.000000 6.466718 15.199618 4.864053 5.521215 10.711468 3.135234 2.099459 2.153675 5.245877 5.247047 4.482035 6.001979 6.660070 4.305427 7.174306 7.724381 8.542345 9.017853 9.370390 3.141223 1.078798 11.614945 11.568162 12.756924 12.685483 13.785629 13.734148 6.080013 4.657422 5.172413 6.120037 7.031652 5.058578 3.610485 3.963942 7.662629 9.080040 9.848961 4.169206 0.000000 6.019648 4.883844 7.251294 6.653402 2.664292 7.742625 8.710767 9.743416 6.162205 8.123295 6.335574 7.481764 4.827103 9.444305 4.625795 4.130900 3.752641 3.120953 2.871222 8.465810 9.806372 2.150864 1.083068 3.402451 2.153808 3.882787 3.387770 8.374438 6.219596 5.789383 8.291945 7.025069 10.178124 9.422589 9.901926 4.729062 4.121563 3.071769 8.150237 10.778346 0.000000 7.381504 4.888855 8.347943 8.084108 2.594071 10.056503 10.912626 12.017111 7.754082 8.751581 8.671243 8.168114 6.278831 10.266611 5.952797 5.452981 4.772908 4.124602 3.681840 10.795953 12.014060 2.143895 3.400313 1.082871 3.880753 2.158433 3.388427 8.488689 8.665702 8.493984 8.956966 7.256795 10.698341 10.651141 10.732720 6.047029 4.916720 3.752155 10.517776 12.929311 4.287079 0.000000 8.488689 2.868676 9.440383 8.458204 4.569810 9.732681 10.825792 11.557143 8.250632 10.153663 8.406552 9.271254 7.009127 11.460533 7.021218 6.036852 6.156271 4.992693 5.070059 10.245927 11.813164 3.388774 2.151215 3.880315 1.082326 3.409188 2.155235 10.430835 8.434229 7.683910 9.921406 8.746132 12.103030 11.366774 12.040484 6.323397 6.517872 4.437036 9.738207 12.830769 2.487080 4.963074 0.000000 9.513067 2.871471 10.319299 9.638574 4.534283 11.672928 12.679571 13.545186 9.512248 10.675605 10.296328 9.846830 8.090170 12.160416 7.968905 7.020895 6.834860 5.685679 5.578074 12.257490 13.716326 3.388685 3.882139 2.153694 3.409971 1.082368 2.154250 10.534127 10.383968 9.897771 10.497373 8.945752 12.556766 12.418505 12.745365 7.374987 7.054267 4.943970 11.807137 14.699089 4.965151 2.494010 4.301222 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3932754 0.0617942 0.0594929 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= 712 RedAO= T EigKep= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.87D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96734452330 -2044.96734452 1 2.038163529050e+03 -1.015875238841e+04 3.400247785523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1240.800S Wed Jul 21 07:37:51 2021 GINC-DEPAZ07 PAULAPLA 21-Jul-2021 0 Wavefunction difenoconazole_RS CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9673445 RMSD=6.260e-09 Dipole=-1.4023478,1.6321474,1.1331009 Quadrupole=-17.4054235,14.0451529,3.3602705,17.962825,3.2600089,2.8046955 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7242629041 -0.64701309 -2.8726470009 0 -7.6867874959 1.2590918287 1.6159389025 0 3.4411492221 0.1576674542 -0.4684208699 0 2.5633098021 -0.0246480754 1.6105074956 0 -2.7522642129 1.2775555243 -1.6409527109 0 3.7581884551 -2.4637393639 0.6768925679 0 4.7547890772 -2.7551907086 -0.2058153513 0 5.4803448903 -3.0093753469 1.9210778217 0 2.3763681618 -0.4323932562 0.2685676421 0 4.0993349892 1.1707411692 0.3447131836 0 2.4639408731 -1.9691531391 0.2429983441 0 3.1761852911 1.2761888925 1.5593175744 0 1.0087466521 0.0209680332 -0.2694527295 0 5.5151100232 0.7335607745 0.6726302421 0 0.6360339535 -0.0336518137 -1.6195885703 0 0.0451140788 0.4903392356 0.6291329983 0 -0.6203327721 0.3700551842 -2.0556561016 0 -1.2177118833 0.9063053917 0.2240887231 0 -1.5430404443 0.8421379375 -1.1275846788 0 4.2146832163 -2.6100760722 1.9322750624 0 5.7597634703 -3.0754812733 0.5889669161 0 -3.8825863717 1.2578263861 -0.8239445141 0 -4.3141965328 0.0736435019 -0.2316364738 0 -4.6018005791 2.4384283976 -0.6857047864 0 -5.483654316 0.0738927094 0.5226733405 0 -5.7783185967 2.4419721291 0.0619038534 0 -6.2008682333 1.259528574 0.6592329442 0 4.1016578567 2.0979336868 -0.2313023018 0 2.2793818887 -2.3462949871 -0.7589865401 0 1.6984480433 -2.36082125 0.9125231739 0 3.7068772834 1.4327101083 2.4968859873 0 2.4120887533 2.047438324 1.4260884772 0 6.0329500161 1.5373264826 1.203754603 0 5.5091842831 -0.1565238676 1.30567921 0 6.0681514949 0.51258261 -0.2429213341 0 0.300099571 0.5393551421 1.6792040056 0 -0.891739927 0.3174259506 -3.1015649818 0 -1.9309868632 1.274164326 0.9496693297 0 3.6012660236 -2.4351809174 2.8009198401 0 6.7204160558 -3.3723775955 0.1980660978 0 -3.740760333 -0.8367135986 -0.3559643624 0 -4.243668386 3.3444570198 -1.1584242262 0 -5.8327115046 -0.8382463895 0.9891405445 0 -6.3492849618 3.3541178715 0.1781279379 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 difenoconazole_RS CONF127 water 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 739 A 712 A 712 1142 739 105 105 2675.4174308713 44 44 44 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 -0.0525680701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.599458 0.000000 3.061946 11.374914 0.000000 4.603261 10.330175 2.264019 0.000000 5.025966 5.912462 6.402136 6.365772 0.000000 4.476224 12.071817 2.878199 2.872027 7.858479 0.000000 4.554173 13.199473 3.206143 3.944296 8.641673 1.362839 0.000000 6.532129 13.845082 4.460738 4.184990 9.941916 2.193522 2.261574 0.000000 3.215359 10.292892 1.423054 1.414923 5.733504 2.490487 3.358171 4.359621 0.000000 4.392790 11.854809 1.456267 2.321759 7.134332 3.665539 4.018164 4.676055 2.354666 0.000000 3.464451 10.739824 2.446307 2.379297 6.426444 1.451880 2.463184 3.605094 1.539465 3.541722 0.000000 5.044710 10.863134 2.330884 1.438893 6.737080 3.886446 4.675436 4.879148 2.285825 1.529244 3.573826 0.000000 2.781148 8.983316 2.444352 2.439877 4.195858 3.824758 4.663040 5.828945 1.537983 3.354238 2.518090 3.101253 0.000000 5.370800 13.245985 2.436178 3.188670 8.602213 3.648221 3.677110 3.945808 3.372598 1.517589 4.098644 2.559537 4.658607 0.000000 1.769353 9.022704 3.038168 3.761382 3.633220 4.574604 5.135141 6.697656 2.598633 4.159747 3.249098 4.274751 1.401701 5.445022 0.000000 4.046674 7.832437 3.584459 2.751294 3.687591 4.745080 5.780280 6.592333 2.533020 4.120746 3.471156 3.359525 1.398697 5.475573 2.383380 0.000000 2.683101 8.012851 4.365783 4.871563 2.353862 5.888010 6.486988 8.028277 3.876359 5.355197 4.502050 5.320025 2.442598 6.724533 1.389817 2.768642 0.000000 4.545084 6.626511 4.769173 4.133395 2.443575 6.026758 7.018699 7.942058 3.835558 5.324985 4.671529 4.607166 2.446328 6.749957 2.778316 1.389899 2.416953 0.000000 3.992253 6.741395 5.073967 5.011046 1.383964 6.502922 7.311162 8.570673 4.351487 5.840551 5.083085 5.447838 2.814663 7.284919 2.399467 2.394171 1.391247 1.391753 0.000000 5.757003 12.518608 3.744609 3.084640 8.741853 1.343796 2.210023 1.327202 3.299943 4.102223 2.515857 4.039880 4.695533 3.802331 5.662193 5.356870 6.939896 6.692814 7.377798 0.000000 5.845126 14.165201 4.116709 4.535245 9.817132 2.094818 1.320696 1.362705 4.305338 4.565861 3.493723 5.153008 5.735594 3.817808 6.354766 6.736016 7.718250 8.041948 8.463169 2.099608 0.000000 6.265968 4.519400 7.414435 7.008629 1.394819 8.630412 9.544142 10.649349 6.574567 8.067491 7.199317 7.450271 5.075669 9.530545 4.766434 4.257617 3.598270 2.885047 2.395510 9.387395 10.665308 0.000000 6.630028 4.024077 7.759415 7.120621 2.423883 8.510413 9.499972 10.491531 6.728293 8.504312 7.095170 7.794835 5.323338 9.892849 5.142247 4.462975 4.130319 3.238708 3.012078 9.199275 10.586550 1.392625 0.000000 7.370329 4.025611 8.362902 7.916953 2.383466 9.786590 10.712131 11.752597 7.605728 8.853166 8.379377 8.178508 6.123367 10.349083 5.866705 5.207462 4.691164 3.824550 3.478421 10.491501 11.806354 1.389317 2.425098 0.000000 8.000124 2.730151 8.980056 8.120759 3.686540 9.585146 10.647072 11.474814 7.880409 9.647198 8.210757 8.804145 6.540760 11.019549 6.484708 5.545452 5.512476 4.356642 4.340736 10.161123 11.676361 2.403850 1.391623 2.798012 0.000000 8.627986 2.730656 9.513037 8.835449 3.662321 10.741936 11.748554 12.646392 8.648908 9.963135 9.350169 9.153384 7.213551 11.438234 7.078139 6.167900 5.948253 4.814947 4.681018 11.352602 12.800290 2.404315 2.799786 1.393961 2.430419 0.000000 8.883512 1.767270 9.770067 8.908695 4.145365 10.632302 11.700116 12.500661 8.751240 10.305387 9.256163 9.420168 7.373943 11.727786 7.321788 6.293239 6.269303 5.014575 5.006225 11.183836 12.722184 2.752135 2.399896 2.399100 1.392400 1.390512 0.000000 4.490372 11.961747 2.063281 3.203768 7.045309 4.663866 4.896943 5.711228 3.103071 1.091552 4.410020 2.176714 3.725767 2.162511 4.299017 4.447500 5.348928 5.470197 5.851749 5.182586 5.494213 8.050165 8.655886 8.721961 9.825652 9.890312 10.374874 0.000000 2.768262 10.861106 2.775601 3.329439 6.263196 2.064561 2.569209 4.227125 2.174464 4.110952 1.086403 4.393311 2.730951 4.690946 2.964717 3.868504 4.179504 4.876014 4.991281 3.325336 3.802860 7.138891 7.043400 8.381505 8.231931 9.408927 9.323516 4.832216 0.000000 4.155156 10.083710 3.359583 2.587059 6.290220 2.075727 3.278327 3.967436 2.143149 4.307969 1.089792 3.978680 2.746939 4.919315 3.599449 3.308011 4.652367 4.433063 4.992818 2.726437 4.136389 6.874436 6.586928 8.079620 7.593577 8.927061 8.693117 5.192711 1.769644 0.000000 6.089983 11.428990 3.238733 2.053608 7.672437 4.300852 5.093253 4.817558 3.195977 2.203293 4.265861 1.088654 4.114068 2.662034 5.340942 4.217235 6.370214 5.449247 6.406809 4.113487 5.308322 8.286040 8.580765 8.954020 9.497882 9.844627 10.078213 2.835734 5.188384 4.575464 0.000000 5.119795 10.131379 2.866944 2.085766 6.055576 4.766970 5.587182 5.935535 2.736913 2.187412 4.187529 1.093809 2.991791 3.452928 4.094076 2.943173 4.912407 3.990293 4.859737 5.019762 6.176731 6.731201 7.203251 7.335338 8.188638 8.312607 8.682851 2.367306 4.908875 4.495085 1.789127 0.000000 6.320852 13.728747 3.378914 3.826698 9.237956 4.632564 4.695347 4.635992 4.257342 2.147371 5.094730 2.890627 5.450899 1.093751 6.290146 6.105780 7.500163 7.343707 7.957013 4.586696 4.661608 10.124601 10.548277 10.838817 11.629174 11.900768 12.249081 2.470538 5.746664 5.836804 2.663409 3.663370 0.000000 5.659030 13.275312 2.742794 2.964538 8.887674 2.963883 3.099483 2.918614 3.311532 2.161658 3.699787 2.749524 4.771424 1.092262 5.685058 5.543664 7.010481 6.895693 7.526750 2.843989 3.016087 9.733501 9.945608 10.626919 11.023098 11.649330 11.813062 3.070183 4.414699 4.419865 2.681967 3.803150 1.775908 0.000000 5.208597 13.900035 2.660443 4.000966 8.963225 3.878206 3.522022 4.175236 3.844979 2.157481 4.402893 3.492081 5.083303 1.092209 5.630407 6.085881 6.931244 7.311424 7.669516 4.232945 3.696125 9.995507 10.391629 10.851397 11.585456 12.006428 12.324798 2.525979 4.774336 5.355914 3.732130 4.302112 1.773192 1.777164 0.000000 4.914780 8.019501 3.824156 2.333439 4.570044 4.688452 5.852486 6.283863 2.691669 4.075991 3.610749 2.971391 2.137328 5.314813 3.364999 1.081697 3.850330 2.134424 3.371484 5.030599 6.638041 4.927151 5.015967 5.764364 5.916589 6.571360 6.619786 4.531120 4.264893 3.309713 3.615636 2.607466 5.838456 5.268618 6.079943 0.000000 2.797502 8.325518 5.072760 5.853034 2.552800 6.605562 7.050506 8.769151 4.754004 6.125015 5.260717 6.260277 3.423536 7.447513 2.157221 3.850416 1.081830 3.393083 2.143855 7.745022 8.329126 3.875187 4.473156 4.909133 5.854920 6.196764 6.574040 6.028485 4.758056 5.476768 7.330334 5.865822 8.244711 7.785901 7.526621 4.932087 0.000000 5.626889 5.794254 5.667221 4.724651 2.717688 6.812712 7.891163 8.615114 4.682899 6.061473 5.507620 5.143431 3.420350 7.470834 3.860190 2.149907 3.401060 1.081919 2.156880 7.336355 8.842916 2.637179 2.918291 3.341138 3.774179 4.117507 4.279773 6.202104 5.809857 5.136857 5.848464 4.437030 7.972334 7.584837 8.123330 2.459657 4.290441 0.000000 6.237792 11.936163 4.175774 2.881858 8.595463 2.130008 3.236275 2.152849 3.453164 4.391321 2.837896 3.936564 4.709672 4.270051 5.839592 5.091320 7.019799 6.405321 7.255195 1.077689 3.156237 9.098681 8.839974 10.158687 9.696475 10.920872 10.692031 5.476668 3.798449 2.681844 3.881259 4.837166 4.923905 3.326887 4.903040 4.582992 7.912223 6.913190 0.000000 6.466718 15.199618 4.864053 5.521215 10.711468 3.135234 2.099459 2.153675 5.245877 5.247047 4.482035 6.001979 6.660070 4.305427 7.174306 7.724381 8.542345 9.017853 9.370390 3.141223 1.078798 11.614945 11.568162 12.756924 12.685483 13.785629 13.734148 6.080013 4.657422 5.172413 6.120037 7.031652 5.058578 3.610485 3.963942 7.662629 9.080040 9.848961 4.169206 0.000000 6.019648 4.883844 7.251294 6.653402 2.664292 7.742625 8.710767 9.743416 6.162205 8.123295 6.335574 7.481764 4.827103 9.444305 4.625795 4.130900 3.752641 3.120953 2.871222 8.465810 9.806372 2.150864 1.083068 3.402451 2.153808 3.882787 3.387770 8.374438 6.219596 5.789383 8.291945 7.025069 10.178124 9.422589 9.901926 4.729062 4.121563 3.071769 8.150237 10.778346 0.000000 7.381504 4.888855 8.347943 8.084108 2.594071 10.056503 10.912626 12.017111 7.754082 8.751581 8.671243 8.168114 6.278831 10.266611 5.952797 5.452981 4.772908 4.124602 3.681840 10.795953 12.014060 2.143895 3.400313 1.082871 3.880753 2.158433 3.388427 8.488689 8.665702 8.493984 8.956966 7.256795 10.698341 10.651141 10.732720 6.047029 4.916720 3.752155 10.517776 12.929311 4.287079 0.000000 8.488689 2.868676 9.440383 8.458204 4.569810 9.732681 10.825792 11.557143 8.250632 10.153663 8.406552 9.271254 7.009127 11.460533 7.021218 6.036852 6.156271 4.992693 5.070059 10.245927 11.813164 3.388774 2.151215 3.880315 1.082326 3.409188 2.155235 10.430835 8.434229 7.683910 9.921406 8.746132 12.103030 11.366774 12.040484 6.323397 6.517872 4.437036 9.738207 12.830769 2.487080 4.963074 0.000000 9.513067 2.871471 10.319299 9.638574 4.534283 11.672928 12.679571 13.545186 9.512248 10.675605 10.296328 9.846830 8.090170 12.160416 7.968905 7.020895 6.834860 5.685679 5.578074 12.257490 13.716326 3.388685 3.882139 2.153694 3.409971 1.082368 2.154250 10.534127 10.383968 9.897771 10.497373 8.945752 12.556766 12.418505 12.745365 7.374987 7.054267 4.943970 11.807137 14.699089 4.965151 2.494010 4.301222 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3932754 0.0617942 0.0594929 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= 712 RedAO= T EigKep= 1.38D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.87D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96734452330 -2044.96734452 1 2.038163529050e+03 -1.015875238841e+04 3.400247785523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.6743 265.25 0.0396 0.000 103 107 -0.14737 105 106 0.66453 -2044.79556653 2 Singlet-A 4.9439 250.78 0.3852 0.000 105 107 0.68421 3 Singlet-A 5.0087 247.54 0.0172 0.000 101 107 -0.18516 101 109 -0.10831 103 107 0.18205 103 109 -0.12052 104 106 -0.22818 105 108 0.54152 105 109 -0.14542 4 Singlet-A 5.3045 233.73 0.0245 0.000 103 106 -0.19583 104 106 0.44785 104 107 0.10322 105 108 0.37235 105 109 0.27889 5 Singlet-A 5.3788 230.51 0.0074 0.000 104 106 -0.35065 104 107 0.25609 105 109 0.52566 6 Singlet-A 5.5345 224.02 0.1575 0.000 101 107 0.16820 101 109 0.12349 103 107 0.34962 103 108 -0.15376 104 107 0.17169 104 108 0.44914 104 109 -0.10273 105 106 0.18379 7 Singlet-A 5.5962 221.55 0.1049 0.000 103 106 0.52797 103 107 -0.13859 104 106 0.19342 104 107 0.34229 104 108 -0.11700 8 Singlet-A 5.6731 218.55 0.0212 0.000 103 106 -0.15381 104 107 0.17621 104 110 0.11499 104 112 -0.10267 105 109 -0.19122 105 110 0.53166 105 111 0.10652 105 112 -0.23698 9 Singlet-A 5.7148 216.95 0.0043 0.000 100 106 -0.18284 100 108 0.10763 102 106 0.54773 102 107 0.12553 102 108 -0.23383 103 106 -0.11799 104 107 0.16018 105 110 -0.12392 10 Singlet-A 5.7404 215.98 0.0017 0.000 104 107 -0.10175 104 111 -0.12933 104 113 0.13340 105 111 0.50779 105 112 0.32557 105 113 -0.19402 PT56261.100S Wed Jul 21 08:36:35 2021 GINC-DEPAZ07 PAULAPLA 21-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9673445 RMSD=4.580e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7242629041 -0.64701309 -2.8726470009 0 -7.6867874959 1.2590918287 1.6159389025 0 3.4411492221 0.1576674542 -0.4684208699 0 2.5633098021 -0.0246480754 1.6105074956 0 -2.7522642129 1.2775555243 -1.6409527109 0 3.7581884551 -2.4637393639 0.6768925679 0 4.7547890772 -2.7551907086 -0.2058153513 0 5.4803448903 -3.0093753469 1.9210778217 0 2.3763681618 -0.4323932562 0.2685676421 0 4.0993349892 1.1707411692 0.3447131836 0 2.4639408731 -1.9691531391 0.2429983441 0 3.1761852911 1.2761888925 1.5593175744 0 1.0087466521 0.0209680332 -0.2694527295 0 5.5151100232 0.7335607745 0.6726302421 0 0.6360339535 -0.0336518137 -1.6195885703 0 0.0451140788 0.4903392356 0.6291329983 0 -0.6203327721 0.3700551842 -2.0556561016 0 -1.2177118833 0.9063053917 0.2240887231 0 -1.5430404443 0.8421379375 -1.1275846788 0 4.2146832163 -2.6100760722 1.9322750624 0 5.7597634703 -3.0754812733 0.5889669161 0 -3.8825863717 1.2578263861 -0.8239445141 0 -4.3141965328 0.0736435019 -0.2316364738 0 -4.6018005791 2.4384283976 -0.6857047864 0 -5.483654316 0.0738927094 0.5226733405 0 -5.7783185967 2.4419721291 0.0619038534 0 -6.2008682333 1.259528574 0.6592329442 0 4.1016578567 2.0979336868 -0.2313023018 0 2.2793818887 -2.3462949871 -0.7589865401 0 1.6984480433 -2.36082125 0.9125231739 0 3.7068772834 1.4327101083 2.4968859873 0 2.4120887533 2.047438324 1.4260884772 0 6.0329500161 1.5373264826 1.203754603 0 5.5091842831 -0.1565238676 1.30567921 0 6.0681514949 0.51258261 -0.2429213341 0 0.300099571 0.5393551421 1.6792040056 0 -0.891739927 0.3174259506 -3.1015649818 0 -1.9309868632 1.274164326 0.9496693297 0 3.6012660236 -2.4351809174 2.8009198401 0 6.7204160558 -3.3723775955 0.1980660978 0 -3.740760333 -0.8367135986 -0.3559643624 0 -4.243668386 3.3444570198 -1.1584242262 0 -5.8327115046 -0.8382463895 0.9891405445 0 -6.3492849618 3.3541178715 0.1781279379 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF127 water 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 1384 A 1222 A 1222 1787 1384 105 105 2675.4174308713 44 44 44 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 -0.0525680701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.599458 0.000000 3.061946 11.374914 0.000000 4.603261 10.330175 2.264019 0.000000 5.025966 5.912462 6.402136 6.365772 0.000000 4.476224 12.071817 2.878199 2.872027 7.858479 0.000000 4.554173 13.199473 3.206143 3.944296 8.641673 1.362839 0.000000 6.532129 13.845082 4.460738 4.184990 9.941916 2.193522 2.261574 0.000000 3.215359 10.292892 1.423054 1.414923 5.733504 2.490487 3.358171 4.359621 0.000000 4.392790 11.854809 1.456267 2.321759 7.134332 3.665539 4.018164 4.676055 2.354666 0.000000 3.464451 10.739824 2.446307 2.379297 6.426444 1.451880 2.463184 3.605094 1.539465 3.541722 0.000000 5.044710 10.863134 2.330884 1.438893 6.737080 3.886446 4.675436 4.879148 2.285825 1.529244 3.573826 0.000000 2.781148 8.983316 2.444352 2.439877 4.195858 3.824758 4.663040 5.828945 1.537983 3.354238 2.518090 3.101253 0.000000 5.370800 13.245985 2.436178 3.188670 8.602213 3.648221 3.677110 3.945808 3.372598 1.517589 4.098644 2.559537 4.658607 0.000000 1.769353 9.022704 3.038168 3.761382 3.633220 4.574604 5.135141 6.697656 2.598633 4.159747 3.249098 4.274751 1.401701 5.445022 0.000000 4.046674 7.832437 3.584459 2.751294 3.687591 4.745080 5.780280 6.592333 2.533020 4.120746 3.471156 3.359525 1.398697 5.475573 2.383380 0.000000 2.683101 8.012851 4.365783 4.871563 2.353862 5.888010 6.486988 8.028277 3.876359 5.355197 4.502050 5.320025 2.442598 6.724533 1.389817 2.768642 0.000000 4.545084 6.626511 4.769173 4.133395 2.443575 6.026758 7.018699 7.942058 3.835558 5.324985 4.671529 4.607166 2.446328 6.749957 2.778316 1.389899 2.416953 0.000000 3.992253 6.741395 5.073967 5.011046 1.383964 6.502922 7.311162 8.570673 4.351487 5.840551 5.083085 5.447838 2.814663 7.284919 2.399467 2.394171 1.391247 1.391753 0.000000 5.757003 12.518608 3.744609 3.084640 8.741853 1.343796 2.210023 1.327202 3.299943 4.102223 2.515857 4.039880 4.695533 3.802331 5.662193 5.356870 6.939896 6.692814 7.377798 0.000000 5.845126 14.165201 4.116709 4.535245 9.817132 2.094818 1.320696 1.362705 4.305338 4.565861 3.493723 5.153008 5.735594 3.817808 6.354766 6.736016 7.718250 8.041948 8.463169 2.099608 0.000000 6.265968 4.519400 7.414435 7.008629 1.394819 8.630412 9.544142 10.649349 6.574567 8.067491 7.199317 7.450271 5.075669 9.530545 4.766434 4.257617 3.598270 2.885047 2.395510 9.387395 10.665308 0.000000 6.630028 4.024077 7.759415 7.120621 2.423883 8.510413 9.499972 10.491531 6.728293 8.504312 7.095170 7.794835 5.323338 9.892849 5.142247 4.462975 4.130319 3.238708 3.012078 9.199275 10.586550 1.392625 0.000000 7.370329 4.025611 8.362902 7.916953 2.383466 9.786590 10.712131 11.752597 7.605728 8.853166 8.379377 8.178508 6.123367 10.349083 5.866705 5.207462 4.691164 3.824550 3.478421 10.491501 11.806354 1.389317 2.425098 0.000000 8.000124 2.730151 8.980056 8.120759 3.686540 9.585146 10.647072 11.474814 7.880409 9.647198 8.210757 8.804145 6.540760 11.019549 6.484708 5.545452 5.512476 4.356642 4.340736 10.161123 11.676361 2.403850 1.391623 2.798012 0.000000 8.627986 2.730656 9.513037 8.835449 3.662321 10.741936 11.748554 12.646392 8.648908 9.963135 9.350169 9.153384 7.213551 11.438234 7.078139 6.167900 5.948253 4.814947 4.681018 11.352602 12.800290 2.404315 2.799786 1.393961 2.430419 0.000000 8.883512 1.767270 9.770067 8.908695 4.145365 10.632302 11.700116 12.500661 8.751240 10.305387 9.256163 9.420168 7.373943 11.727786 7.321788 6.293239 6.269303 5.014575 5.006225 11.183836 12.722184 2.752135 2.399896 2.399100 1.392400 1.390512 0.000000 4.490372 11.961747 2.063281 3.203768 7.045309 4.663866 4.896943 5.711228 3.103071 1.091552 4.410020 2.176714 3.725767 2.162511 4.299017 4.447500 5.348928 5.470197 5.851749 5.182586 5.494213 8.050165 8.655886 8.721961 9.825652 9.890312 10.374874 0.000000 2.768262 10.861106 2.775601 3.329439 6.263196 2.064561 2.569209 4.227125 2.174464 4.110952 1.086403 4.393311 2.730951 4.690946 2.964717 3.868504 4.179504 4.876014 4.991281 3.325336 3.802860 7.138891 7.043400 8.381505 8.231931 9.408927 9.323516 4.832216 0.000000 4.155156 10.083710 3.359583 2.587059 6.290220 2.075727 3.278327 3.967436 2.143149 4.307969 1.089792 3.978680 2.746939 4.919315 3.599449 3.308011 4.652367 4.433063 4.992818 2.726437 4.136389 6.874436 6.586928 8.079620 7.593577 8.927061 8.693117 5.192711 1.769644 0.000000 6.089983 11.428990 3.238733 2.053608 7.672437 4.300852 5.093253 4.817558 3.195977 2.203293 4.265861 1.088654 4.114068 2.662034 5.340942 4.217235 6.370214 5.449247 6.406809 4.113487 5.308322 8.286040 8.580765 8.954020 9.497882 9.844627 10.078213 2.835734 5.188384 4.575464 0.000000 5.119795 10.131379 2.866944 2.085766 6.055576 4.766970 5.587182 5.935535 2.736913 2.187412 4.187529 1.093809 2.991791 3.452928 4.094076 2.943173 4.912407 3.990293 4.859737 5.019762 6.176731 6.731201 7.203251 7.335338 8.188638 8.312607 8.682851 2.367306 4.908875 4.495085 1.789127 0.000000 6.320852 13.728747 3.378914 3.826698 9.237956 4.632564 4.695347 4.635992 4.257342 2.147371 5.094730 2.890627 5.450899 1.093751 6.290146 6.105780 7.500163 7.343707 7.957013 4.586696 4.661608 10.124601 10.548277 10.838817 11.629174 11.900768 12.249081 2.470538 5.746664 5.836804 2.663409 3.663370 0.000000 5.659030 13.275312 2.742794 2.964538 8.887674 2.963883 3.099483 2.918614 3.311532 2.161658 3.699787 2.749524 4.771424 1.092262 5.685058 5.543664 7.010481 6.895693 7.526750 2.843989 3.016087 9.733501 9.945608 10.626919 11.023098 11.649330 11.813062 3.070183 4.414699 4.419865 2.681967 3.803150 1.775908 0.000000 5.208597 13.900035 2.660443 4.000966 8.963225 3.878206 3.522022 4.175236 3.844979 2.157481 4.402893 3.492081 5.083303 1.092209 5.630407 6.085881 6.931244 7.311424 7.669516 4.232945 3.696125 9.995507 10.391629 10.851397 11.585456 12.006428 12.324798 2.525979 4.774336 5.355914 3.732130 4.302112 1.773192 1.777164 0.000000 4.914780 8.019501 3.824156 2.333439 4.570044 4.688452 5.852486 6.283863 2.691669 4.075991 3.610749 2.971391 2.137328 5.314813 3.364999 1.081697 3.850330 2.134424 3.371484 5.030599 6.638041 4.927151 5.015967 5.764364 5.916589 6.571360 6.619786 4.531120 4.264893 3.309713 3.615636 2.607466 5.838456 5.268618 6.079943 0.000000 2.797502 8.325518 5.072760 5.853034 2.552800 6.605562 7.050506 8.769151 4.754004 6.125015 5.260717 6.260277 3.423536 7.447513 2.157221 3.850416 1.081830 3.393083 2.143855 7.745022 8.329126 3.875187 4.473156 4.909133 5.854920 6.196764 6.574040 6.028485 4.758056 5.476768 7.330334 5.865822 8.244711 7.785901 7.526621 4.932087 0.000000 5.626889 5.794254 5.667221 4.724651 2.717688 6.812712 7.891163 8.615114 4.682899 6.061473 5.507620 5.143431 3.420350 7.470834 3.860190 2.149907 3.401060 1.081919 2.156880 7.336355 8.842916 2.637179 2.918291 3.341138 3.774179 4.117507 4.279773 6.202104 5.809857 5.136857 5.848464 4.437030 7.972334 7.584837 8.123330 2.459657 4.290441 0.000000 6.237792 11.936163 4.175774 2.881858 8.595463 2.130008 3.236275 2.152849 3.453164 4.391321 2.837896 3.936564 4.709672 4.270051 5.839592 5.091320 7.019799 6.405321 7.255195 1.077689 3.156237 9.098681 8.839974 10.158687 9.696475 10.920872 10.692031 5.476668 3.798449 2.681844 3.881259 4.837166 4.923905 3.326887 4.903040 4.582992 7.912223 6.913190 0.000000 6.466718 15.199618 4.864053 5.521215 10.711468 3.135234 2.099459 2.153675 5.245877 5.247047 4.482035 6.001979 6.660070 4.305427 7.174306 7.724381 8.542345 9.017853 9.370390 3.141223 1.078798 11.614945 11.568162 12.756924 12.685483 13.785629 13.734148 6.080013 4.657422 5.172413 6.120037 7.031652 5.058578 3.610485 3.963942 7.662629 9.080040 9.848961 4.169206 0.000000 6.019648 4.883844 7.251294 6.653402 2.664292 7.742625 8.710767 9.743416 6.162205 8.123295 6.335574 7.481764 4.827103 9.444305 4.625795 4.130900 3.752641 3.120953 2.871222 8.465810 9.806372 2.150864 1.083068 3.402451 2.153808 3.882787 3.387770 8.374438 6.219596 5.789383 8.291945 7.025069 10.178124 9.422589 9.901926 4.729062 4.121563 3.071769 8.150237 10.778346 0.000000 7.381504 4.888855 8.347943 8.084108 2.594071 10.056503 10.912626 12.017111 7.754082 8.751581 8.671243 8.168114 6.278831 10.266611 5.952797 5.452981 4.772908 4.124602 3.681840 10.795953 12.014060 2.143895 3.400313 1.082871 3.880753 2.158433 3.388427 8.488689 8.665702 8.493984 8.956966 7.256795 10.698341 10.651141 10.732720 6.047029 4.916720 3.752155 10.517776 12.929311 4.287079 0.000000 8.488689 2.868676 9.440383 8.458204 4.569810 9.732681 10.825792 11.557143 8.250632 10.153663 8.406552 9.271254 7.009127 11.460533 7.021218 6.036852 6.156271 4.992693 5.070059 10.245927 11.813164 3.388774 2.151215 3.880315 1.082326 3.409188 2.155235 10.430835 8.434229 7.683910 9.921406 8.746132 12.103030 11.366774 12.040484 6.323397 6.517872 4.437036 9.738207 12.830769 2.487080 4.963074 0.000000 9.513067 2.871471 10.319299 9.638574 4.534283 11.672928 12.679571 13.545186 9.512248 10.675605 10.296328 9.846830 8.090170 12.160416 7.968905 7.020895 6.834860 5.685679 5.578074 12.257490 13.716326 3.388685 3.882139 2.153694 3.409971 1.082368 2.154250 10.534127 10.383968 9.897771 10.497373 8.945752 12.556766 12.418505 12.745365 7.374987 7.054267 4.943970 11.807137 14.699089 4.965151 2.494010 4.301222 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3932754 0.0617942 0.0594929 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.66D-07 NBFU= 1217 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= 1327 1327 1327 1327 1327 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97223156635 -2045.05494301366 -0.082711447310 -2045.05489546154 0.000047552116 -2045.05547341034 -0.000577948799 -2045.05551935978 -0.000045949437 -2045.05552564848 -0.000006288699 -2045.05552619835 -0.000000549872 -2045.05552622903 -0.000000030678 -2045.05552623435 -0.000000005318 -2045.05552623467 -0.000000000321 -2045.05552623444 0.000000000225 -2045.05552623496 -0.000000000519 -2045.05552623 12 2.037748883227e+03 -1.015888326581e+04 3.400705127034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT50900.100S Wed Jul 21 09:29:41 2021 GINC-DEPAZ07 PAULAPLA 21-Jul-2021 0 Single Point difenoconazole_RS CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0555262 RMSD=4.262e-09 Dipole=-1.3841943,1.6035719,1.0711123 Quadrupole=-17.6816877,13.9996636,3.6820241,17.6600344,3.4943824,2.5067118 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7242629041 -0.64701309 -2.8726470009 0 -7.6867874959 1.2590918287 1.6159389025 0 3.4411492221 0.1576674542 -0.4684208699 0 2.5633098021 -0.0246480754 1.6105074956 0 -2.7522642129 1.2775555243 -1.6409527109 0 3.7581884551 -2.4637393639 0.6768925679 0 4.7547890772 -2.7551907086 -0.2058153513 0 5.4803448903 -3.0093753469 1.9210778217 0 2.3763681618 -0.4323932562 0.2685676421 0 4.0993349892 1.1707411692 0.3447131836 0 2.4639408731 -1.9691531391 0.2429983441 0 3.1761852911 1.2761888925 1.5593175744 0 1.0087466521 0.0209680332 -0.2694527295 0 5.5151100232 0.7335607745 0.6726302421 0 0.6360339535 -0.0336518137 -1.6195885703 0 0.0451140788 0.4903392356 0.6291329983 0 -0.6203327721 0.3700551842 -2.0556561016 0 -1.2177118833 0.9063053917 0.2240887231 0 -1.5430404443 0.8421379375 -1.1275846788 0 4.2146832163 -2.6100760722 1.9322750624 0 5.7597634703 -3.0754812733 0.5889669161 0 -3.8825863717 1.2578263861 -0.8239445141 0 -4.3141965328 0.0736435019 -0.2316364738 0 -4.6018005791 2.4384283976 -0.6857047864 0 -5.483654316 0.0738927094 0.5226733405 0 -5.7783185967 2.4419721291 0.0619038534 0 -6.2008682333 1.259528574 0.6592329442 0 4.1016578567 2.0979336868 -0.2313023018 0 2.2793818887 -2.3462949871 -0.7589865401 0 1.6984480433 -2.36082125 0.9125231739 0 3.7068772834 1.4327101083 2.4968859873 0 2.4120887533 2.047438324 1.4260884772 0 6.0329500161 1.5373264826 1.203754603 0 5.5091842831 -0.1565238676 1.30567921 0 6.0681514949 0.51258261 -0.2429213341 0 0.300099571 0.5393551421 1.6792040056 0 -0.891739927 0.3174259506 -3.1015649818 0 -1.9309868632 1.274164326 0.9496693297 0 3.6012660236 -2.4351809174 2.8009198401 0 6.7204160558 -3.3723775955 0.1980660978 0 -3.740760333 -0.8367135986 -0.3559643624 0 -4.243668386 3.3444570198 -1.1584242262 0 -5.8327115046 -0.8382463895 0.9891405445 0 -6.3492849618 3.3541178715 0.1781279379