Gaussian 16 GINC-DUBNIO PAULAPLA Optimization difenoconazole_RS CONF5 octanol EM64L-G16RevC.01 27-Aug-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=n-Octanol) opt freq 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614593/Gau-20773.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614593/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF5/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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) 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 1.7676 1.7673 1.42 1.4512 1.4164 1.437 1.3824 1.3844 1.3624 1.4525 1.3488 1.3244 1.3263 1.3636 1.5411 1.536 1.5311 1.5196 1.0946 1.0912 1.0884 1.0913 1.0968 1.4023 1.4019 1.0953 1.0951 1.094 1.3936 1.3899 1.0833 1.3919 1.0835 1.3944 1.0841 1.0801 1.0816 1.3952 1.3975 1.3935 1.0848 1.3942 1.0842 1.3944 1.0843 1.3942 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.2498 105.5686 119.3106 121.2029 109.6664 128.7168 102.3189 102.5778 106.2489 108.1646 112.0737 107.2262 111.0356 111.8062 102.5756 109.5138 107.6485 114.0292 111.5198 111.0334 111.7364 109.5009 107.9669 107.9636 110.1632 109.4938 102.4278 107.9439 110.4661 113.9247 111.9183 109.8511 124.0763 118.7192 117.0156 110.3221 110.3911 110.3249 108.6653 108.422 108.6598 122.0601 116.0276 121.8897 122.3902 118.2095 119.3995 119.1353 121.2191 119.6391 118.7651 120.8611 120.3679 116.9523 122.1967 120.7978 110.327 122.5349 127.1379 115.1035 121.6006 123.2945 116.4077 122.6138 120.8993 119.7703 119.3379 120.8918 119.4048 120.5116 120.0836 119.1458 120.2801 120.5725 119.4285 120.0936 120.4763 119.3314 119.3208 121.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -12.618 -127.4697 108.8247 -10.3953 111.0505 -128.1297 32.1678 147.6566 -89.937 -37.7898 -158.3114 81.5664 133.2925 -49.3433 149.8594 -33.3537 -173.9756 -0.7483 95.5386 -144.8962 -25.7526 -76.2786 43.2866 162.4302 0.8313 -179.0415 173.4032 -6.4697 0.4491 -179.127 -0.512 179.3535 0.0246 179.5927 -175.9844 63.548 -55.9742 69.808 -50.6596 -170.1818 -52.1178 -172.5853 67.8925 50.6261 -134.525 169.2759 -15.8752 -71.014 103.8349 29.0084 145.2975 -89.3256 -89.2972 26.9919 152.3688 143.9609 -99.75 25.6269 174.4289 -65.4544 54.6574 -71.3088 48.8079 168.9197 55.6856 175.8023 -64.0859 -3.2154 174.9873 -178.1449 0.0579 -175.655 4.028 -0.4434 179.2396 178.185 -0.8906 -0.12 -179.1956 0.8744 179.9922 -178.8049 0.3128 177.9623 0.5589 -2.9472 179.6494 -178.1878 -0.9231 2.69 179.9546 176.9606 -2.9683 0.1147 -179.8143 -177.2104 2.852 -0.5643 179.4981 0.3734 179.9287 -179.6988 -0.1434 0.5174 -179.9312 -179.5448 0.0066 179.5819 -0.4189 0.0279 -179.9729 179.9694 -0.0298 0.4198 -179.5794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2753.6896830971 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= 1.19D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.30D-07 NBFU= 709 Berny optimization. local minimum Step number 49 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00061 0.00266 0.00344 0.00520 0.00881 0.01008 0.01328 0.01409 0.01736 0.01996 0.02119 0.02146 0.02156 0.02159 0.02163 0.02165 0.02166 0.02170 0.02171 0.02179 0.02186 0.02198 0.02246 0.02276 0.02431 0.02493 0.02668 0.03222 0.03993 0.04237 0.04653 0.05013 0.05357 0.05484 0.05655 0.05766 0.06196 0.06512 0.06645 0.08088 0.09271 0.09520 0.10085 0.11112 0.11700 0.12665 0.13497 0.14844 0.15452 0.15811 0.15920 0.15964 0.15976 0.15995 0.16003 0.16016 0.16036 0.16043 0.16077 0.16129 0.20090 0.21403 0.21879 0.22408 0.22577 0.23110 0.23524 0.23631 0.23839 0.24583 0.24633 0.24729 0.24914 0.25056 0.25768 0.26358 0.27583 0.28373 0.28898 0.30208 0.30616 0.31439 0.32331 0.33235 0.34083 0.34166 0.34218 0.34292 0.34378 0.34625 0.34855 0.35389 0.35410 0.35441 0.35478 0.35497 0.35506 0.35577 0.35729 0.35981 0.36302 0.36696 0.37376 0.38743 0.40315 0.40641 0.42318 0.42369 0.43222 0.44627 0.45518 0.46233 0.46389 0.46461 0.46510 0.46762 0.46986 0.48188 0.49025 0.50128 0.51248 0.52578 0.54299 0.60161 0.61515 -2.36621485e-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 3.34030 3.34055 2.66168 2.73345 2.69569 2.72896 2.61303 2.61911 2.57208 2.74591 2.54359 2.49587 2.50425 2.57420 2.90777 2.90490 2.89918 2.85484 2.07105 2.05869 2.05425 2.06575 2.06399 2.64600 2.64449 2.06684 2.06616 2.06467 2.62872 2.62379 2.04359 2.62525 2.04483 2.62906 2.04602 2.03784 2.04000 2.63049 2.63463 2.63117 2.04727 2.63120 2.04629 2.62904 2.04608 2.62919 2.04615 1.84710 1.88904 2.08455 2.11916 1.91162 2.24770 1.79346 1.79708 1.84149 1.87449 1.97408 1.88380 1.92216 1.96173 1.77938 1.91193 1.89100 2.01695 1.92255 1.93294 1.95138 1.90617 1.88597 1.88377 1.92603 1.91032 1.82343 1.88778 1.91535 1.95422 1.96328 1.91618 2.16087 2.07948 2.04085 1.91516 1.92905 1.92979 1.89699 1.88922 1.90287 2.13195 2.02259 2.12838 2.13619 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0.00022 0.00021 0.00021 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00000 0.00000 0.00004 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 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 0.00001 0.00001 3.34030 3.34054 2.66168 2.73344 2.69567 2.72897 2.61302 2.61912 2.57207 2.74591 2.54359 2.49587 2.50425 2.57420 2.90777 2.90490 2.89921 2.85485 2.07105 2.05869 2.05426 2.06574 2.06399 2.64601 2.64448 2.06684 2.06616 2.06467 2.62872 2.62379 2.04359 2.62525 2.04483 2.62906 2.04601 2.03784 2.04000 2.63049 2.63463 2.63117 2.04727 2.63120 2.04629 2.62904 2.04608 2.62919 2.04615 1.84711 1.88902 2.08455 2.11916 1.91162 2.24769 1.79346 1.79708 1.84147 1.87449 1.97409 1.88380 1.92218 1.96173 1.77940 1.91194 1.89099 2.01695 1.92255 1.93293 1.95138 1.90617 1.88597 1.88377 1.92602 1.91032 1.82343 1.88775 1.91537 1.95424 1.96327 1.91618 2.16088 2.07947 2.04085 1.91515 1.92904 1.92979 1.89699 1.88922 1.90288 2.13195 2.02259 2.12838 2.13619 2.06513 2.08185 2.07964 2.11441 2.08903 2.07359 2.10667 2.10288 2.04081 2.13365 2.10762 1.92246 2.14218 2.21854 2.00010 2.12694 2.15613 2.03782 2.13339 2.11042 2.08969 2.08609 2.10740 2.08498 2.10342 2.09479 2.07921 2.09895 2.10501 2.08297 2.09572 2.10447 2.08247 2.08168 2.11904 -0.64751 -2.65377 1.45470 0.62640 2.77141 -1.40137 0.39050 2.39034 -1.74540 0.00127 -2.08313 2.10996 2.37571 -0.81603 2.55536 -0.64560 -3.05541 -0.00931 1.64765 -2.55193 -0.47523 -1.37841 0.70520 2.78190 0.01041 -3.13078 3.04744 -0.09376 0.00543 -3.13010 -0.00657 3.13461 0.00054 3.13595 -3.09487 1.09154 -0.99525 1.21043 -0.88634 -2.97314 -0.91271 -3.00948 1.18692 0.90546 -2.30603 2.96106 -0.25042 -1.22101 1.85069 -0.37575 1.66321 -2.45226 -2.44758 -0.40863 1.75909 1.62894 -2.61529 -0.44757 -3.10195 -1.01012 1.09855 -1.10495 0.98688 3.09555 1.09644 -3.09491 -0.98624 -0.04668 3.06924 -3.11981 -0.00389 -3.07489 0.06147 0.00157 3.13793 3.11390 -0.01221 -0.00354 -3.12965 0.00808 3.13977 -3.12823 0.00346 3.10578 0.01355 -0.05106 3.13989 -3.10528 -0.01572 0.04619 3.13575 3.08676 -0.05467 0.00369 -3.13774 -3.09031 0.05217 -0.01050 3.13198 0.00487 3.13948 -3.13689 -0.00227 0.00862 -3.14102 -3.13386 -0.00031 3.13455 -0.00672 -0.00004 -3.14130 -3.14134 -0.00008 0.00834 -3.13358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000937 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.844041e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7676 1.7677 1.4085 1.4465 1.4265 1.4441 1.3828 1.386 1.3611 1.4531 1.346 1.3208 1.3252 1.3622 1.5387 1.5372 1.5342 1.5107 1.096 1.0894 1.0871 1.0931 1.0922 1.4002 1.3994 1.0937 1.0934 1.0926 1.3911 1.3884 1.0814 1.3892 1.0821 1.3912 1.0827 1.0784 1.0795 1.392 1.3942 1.3924 1.0834 1.3924 1.0828 1.3912 1.0827 1.3913 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 105.8313 108.2339 119.4361 121.419 109.5279 128.7835 102.7578 102.9649 105.5094 107.4001 113.1065 107.934 110.1316 112.3991 101.9512 109.5458 108.3462 115.563 110.1541 110.7491 111.8058 109.2154 108.0579 107.9319 110.3535 109.4532 104.4746 108.1616 109.7417 111.9688 112.4876 109.789 123.8088 119.1452 116.9322 109.7303 110.5262 110.5687 108.6893 108.2442 109.0267 122.1517 115.8861 121.9471 122.3947 118.3231 119.2815 119.1542 121.1471 119.6928 118.8081 120.7036 120.4858 116.9309 122.2478 120.7581 110.149 122.738 127.113 114.5972 121.865 123.5368 116.7575 122.2355 120.9182 119.7308 119.524 120.7452 119.4605 120.5173 120.0222 119.1298 120.2608 120.6082 119.3456 120.0756 120.5772 119.3168 119.2713 121.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -37.0944 -152.0456 83.3525 35.8949 158.7952 -80.2875 22.3609 136.9435 -100.0168 0.0887 -119.3377 120.9078 136.1035 -46.7709 146.4298 -36.9701 -175.0631 -0.5329 94.4033 -146.2151 -27.2291 -78.9788 40.4029 159.3888 0.5964 -179.3809 174.6066 -5.3708 0.3108 -179.3398 -0.3762 179.5999 0.031 179.675 -177.3255 62.5385 -57.0259 69.3489 -50.7871 -170.3515 -52.297 -172.433 68.0026 51.8798 -132.1223 169.6576 -14.3446 -69.9576 106.0402 -21.5413 95.283 -140.516 -140.2479 -23.4236 100.7774 93.3186 -149.8571 -25.6561 -177.7299 -57.8766 62.9411 -63.3113 56.5419 177.3597 62.8198 -177.3269 -56.5092 -2.6724 175.8567 -178.7519 -0.2228 -176.1805 3.5199 0.0899 179.7903 178.4136 -0.7001 -0.2022 -179.316 0.4628 179.8953 -179.2348 0.1977 177.9468 0.7757 -2.9263 179.9025 -177.9183 -0.9005 2.648 179.6658 176.8592 -3.1316 0.2113 -179.7795 -177.0626 2.9885 -0.6014 179.4497 0.2789 179.8792 -179.7304 -0.1301 0.4937 -179.9669 -179.5571 -0.0177 179.5968 -0.3843 -0.002 -179.9831 -179.9858 -0.0046 0.4772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0536303505 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.307155 0.000000 3.038207 11.427706 0.000000 4.595485 10.467996 2.269002 0.000000 5.044810 5.914477 6.455155 6.357086 0.000000 4.291758 9.403175 3.692076 2.938145 6.129762 0.000000 4.179902 8.488109 4.519192 4.042998 5.494020 1.362403 0.000000 6.193784 8.300371 5.673689 4.256546 6.524638 2.195729 2.268468 0.000000 3.210047 10.251945 1.420033 1.416429 5.726263 2.478382 3.343129 4.314209 0.000000 4.359755 12.157134 1.451155 2.314339 7.226468 4.662466 5.659990 6.411289 2.341178 0.000000 3.487580 10.437764 2.399127 2.382018 6.411240 1.452455 2.452777 3.608172 1.541065 3.481506 0.000000 5.001380 11.255937 2.327543 1.437030 6.773431 4.331864 5.372552 5.656653 2.272427 1.531051 3.553404 0.000000 2.778909 8.981140 2.452552 2.434605 4.193126 2.917375 3.205688 4.391201 1.535966 3.360121 2.548063 3.083160 0.000000 5.346832 13.443662 2.426607 3.145677 8.669979 5.232371 6.380184 6.993305 3.334437 1.519646 3.978728 2.558960 4.644138 0.000000 1.767609 8.884583 3.048669 3.758165 3.643085 3.680191 3.538008 5.217340 2.596009 4.173264 3.269696 4.259366 1.402300 5.448231 0.000000 4.050722 7.998828 3.610756 2.742296 3.679864 3.365013 3.560972 4.131460 2.528599 4.160756 3.484217 3.370722 1.401884 5.479593 2.391160 0.000000 2.688605 7.858741 4.398326 4.871247 2.364855 4.613955 4.148535 5.742981 3.874650 5.406951 4.508002 5.330422 2.444085 6.761023 1.393643 2.776101 0.000000 4.549734 6.836390 4.808359 4.127094 2.430967 4.368198 4.175695 4.771170 3.829521 5.393604 4.670205 4.638307 2.446378 6.783108 2.784460 1.389931 2.422649 0.000000 3.995775 6.756319 5.115007 5.006421 1.382389 4.891420 4.422042 5.532193 4.344353 5.913664 5.075229 5.476494 2.812243 7.331240 2.401757 2.396178 1.391881 1.394420 0.000000 5.556849 9.280642 4.557707 3.131139 6.689770 1.348826 2.216386 1.326283 3.265074 5.226403 2.525805 4.557890 3.726723 5.701889 4.719917 3.729995 5.530658 4.707423 5.511689 0.000000 5.418184 7.784441 5.578852 4.634405 5.769052 2.092865 1.324392 1.363644 4.271045 6.563611 3.487473 6.015504 4.057305 7.274954 4.538448 3.978628 4.921917 4.412484 4.851282 2.099105 0.000000 6.144242 4.532652 7.451171 7.034094 1.384443 6.508698 5.745230 6.444663 6.536584 8.218716 7.063386 7.596701 5.055279 9.625326 4.692881 4.308564 3.506038 2.975068 2.387782 6.869905 5.713193 0.000000 7.375725 4.030117 8.661833 8.206258 2.362462 7.860675 7.120434 7.674193 7.794535 9.328748 8.410499 8.652100 6.301641 10.775344 5.944802 5.467061 4.704018 4.082931 3.579256 8.146501 7.011687 1.395151 0.000000 6.287761 4.032634 7.515946 6.896766 2.440298 5.880194 4.980709 5.490315 6.427986 8.375102 6.681167 7.695975 5.080269 9.676788 4.862568 4.326540 3.889838 3.197044 2.896361 6.125126 4.716837 1.397452 2.429349 0.000000 8.545597 2.735360 9.783541 9.135117 3.647049 8.577231 7.765783 8.058254 8.805955 10.455609 9.301039 9.679820 7.365412 11.867012 7.100424 6.438428 5.907632 5.089738 4.760372 8.716057 7.441127 2.412205 1.393455 2.804691 0.000000 7.625957 2.735056 8.781628 7.973564 3.696305 6.803660 5.862537 6.008582 7.618458 9.609955 7.768432 8.829815 6.347833 10.874763 6.220460 5.497065 5.281172 4.404906 4.267650 6.858099 5.329061 2.410320 2.798482 1.394155 2.431207 0.000000 8.639831 1.767345 9.821215 9.016240 4.147409 8.099185 7.207783 7.305343 8.713111 10.566489 9.003057 9.744143 7.369184 11.896926 7.201689 6.434830 6.130689 5.205117 5.019022 8.129746 6.695302 2.765313 2.403880 2.407796 1.394382 1.394191 0.000000 4.462503 12.448411 2.065681 3.216060 7.226001 5.553404 6.424868 7.308204 3.111242 1.094563 4.369879 2.184410 3.768198 2.168267 4.349769 4.544435 5.459293 5.613092 6.001378 6.183391 7.367529 8.326737 9.349934 8.657946 10.552765 9.940874 10.803592 0.000000 4.323636 11.368647 2.652176 2.530589 7.460972 2.087712 3.277274 4.004880 2.145436 3.439674 1.091211 3.601005 3.469938 3.510848 4.275987 4.333898 5.559378 5.605812 6.110006 2.768974 4.152207 8.102401 9.436982 7.695266 10.307208 8.736326 9.979433 4.445947 0.000000 2.823478 10.632927 2.624164 3.324751 6.414085 2.066318 2.544940 4.235252 2.171627 3.946681 1.088448 4.326299 2.857466 4.425960 3.093667 4.008481 4.321094 5.027900 5.139340 3.344230 3.791459 7.139179 8.509343 6.784058 9.439451 7.916783 9.163832 4.689572 1.779933 0.000000 6.060201 11.877000 3.250604 2.054840 7.689026 4.942603 6.093523 6.041069 3.195242 2.211403 4.261480 1.091325 4.095815 2.678564 5.327222 4.210226 6.373894 5.458441 6.419478 4.922475 6.605037 8.431055 9.441177 8.486093 10.406546 9.542056 10.437245 2.831479 4.085436 5.127834 0.000000 5.037215 10.696295 2.845856 2.090509 6.101000 4.805934 5.659263 5.978062 2.710980 2.191065 4.170601 1.096800 2.954503 3.466125 4.051732 2.964913 4.907139 4.040134 4.893547 5.040644 6.249120 6.952169 7.905521 7.208198 8.968541 8.354484 9.153951 2.385101 4.441286 4.870672 1.790778 0.000000 6.301295 14.108458 3.377797 3.798511 9.351361 6.165706 7.348633 7.783791 4.233993 2.159888 4.989615 2.908232 5.455421 1.095294 6.311918 6.139187 7.565718 7.415935 8.042790 6.497817 8.169766 10.309422 11.392220 10.424929 12.487910 11.607361 12.571215 2.484543 4.496451 5.500342 2.686689 3.708638 0.000000 5.631765 13.300516 2.729586 2.892097 8.876056 4.691512 5.940947 6.337766 3.251285 2.160580 3.555917 2.737192 4.722311 1.095058 5.655213 5.491139 6.995293 6.858966 7.504482 5.016852 6.741720 9.716097 10.916020 9.612514 11.923501 10.738027 11.827457 3.074347 2.857389 4.137662 2.701887 3.799106 1.779476 0.000000 5.185029 14.013382 2.642943 3.955980 9.047900 5.631083 6.686422 7.563305 3.800024 2.158952 4.253593 3.491344 5.070635 1.094002 5.638314 6.094085 6.977573 7.352100 7.726193 6.278387 7.704065 10.073280 11.251218 10.142199 12.385361 11.383682 12.430434 2.536853 3.784554 4.445703 3.749283 4.313648 1.775904 1.778366 0.000000 4.914625 8.305602 3.841347 2.316583 4.564952 3.397111 3.873868 3.865711 2.682065 4.106518 3.615483 2.985420 2.138804 5.300767 3.371075 1.083280 3.859329 2.140952 3.378438 3.392014 4.078550 5.019118 6.092338 4.926144 6.942326 5.937977 6.859376 4.616169 4.262682 4.378307 3.605343 2.654798 5.854316 5.195523 6.067926 0.000000 2.809963 8.049718 5.108955 5.856536 2.571338 5.417191 4.807409 6.579418 4.756076 6.181756 5.266568 6.273384 3.427998 7.496007 2.163680 3.859480 1.083495 3.399388 2.145439 6.421985 5.620742 3.730389 4.811308 4.215726 6.028375 5.565381 6.329584 6.142079 6.315038 4.890204 7.339046 5.858800 8.321876 7.784410 7.587623 4.942668 0.000000 5.633522 6.193674 5.718966 4.729116 2.689758 5.041224 4.849966 5.019589 4.684757 6.152128 5.506846 5.199701 3.427026 7.521966 3.868572 2.157109 3.404537 1.084117 2.155972 5.127263 4.816230 2.811979 3.686246 3.028187 4.532407 4.007573 4.649694 6.373887 6.381794 5.964802 5.878645 4.527675 8.069483 7.557524 8.181296 2.477857 4.292311 0.000000 6.129202 10.043010 4.578279 2.863455 7.410183 2.133806 3.242696 2.157662 3.406067 4.969838 2.849235 4.195992 4.157228 5.262178 5.318524 4.128504 6.232633 5.243049 6.187235 1.080137 3.159414 7.635684 8.866740 6.971019 9.452545 7.695447 8.911754 5.986427 2.735878 3.826242 4.335667 4.805846 5.943368 4.475317 5.944243 3.555954 7.177793 5.599840 0.000000 5.958034 7.051780 6.503430 5.635350 5.712727 3.135672 2.103551 2.156042 5.214557 7.535998 4.476299 6.981954 4.788885 8.308353 5.065760 4.604681 5.187150 4.741472 5.019707 3.143020 1.081558 5.447738 6.686689 4.285193 6.962705 4.699493 6.085665 8.285605 5.187435 4.641905 7.600028 7.123909 9.211221 7.805982 8.711125 4.800714 5.760833 5.040081 4.175234 0.000000 7.538365 4.896318 8.834162 8.525322 2.559993 8.468178 7.809153 8.468198 8.104458 9.421636 8.866988 8.804125 6.589363 10.909517 6.163063 5.809424 4.888053 4.433524 3.842843 8.819873 7.823451 2.146239 1.084811 3.404767 2.161188 3.883119 3.395807 9.317004 9.890057 8.946013 9.603992 7.972611 11.471335 11.153501 11.363911 6.466859 4.911186 4.088427 9.489216 7.583881 0.000000 5.546860 4.887837 6.748551 6.159858 2.704587 4.872315 3.912557 4.577433 5.616396 7.696084 5.716506 7.081917 4.362943 8.923996 4.182604 3.763695 3.417677 2.895965 2.660578 5.187419 3.699048 2.160323 3.411900 1.084240 3.888910 2.152826 3.392857 8.069230 6.728660 5.794829 7.890148 6.722987 9.729029 8.798206 9.356997 4.389572 3.843084 3.002302 6.091759 3.309783 4.297719 0.000000 9.499481 2.876466 10.730803 10.078298 4.514995 9.636863 8.846012 9.087886 9.787840 11.346341 10.341078 10.549314 8.336373 12.780591 8.063608 7.381445 6.840793 6.017459 5.694270 9.749422 8.507776 3.397594 2.154340 3.888996 1.084316 3.412881 2.158260 11.389382 11.342772 10.488203 11.250980 9.783106 13.360528 12.871490 13.312211 7.854043 6.912122 5.401327 10.455844 8.020078 2.497166 4.973217 0.000000 7.994224 2.874340 9.069544 8.151250 4.586266 6.677340 5.685679 5.617799 7.829823 9.937691 7.787211 9.137997 6.694619 11.111135 6.654355 5.884847 5.864453 4.972877 4.956230 6.621678 4.962831 3.395901 3.882850 2.153052 3.412315 1.084385 2.157131 10.372121 8.701785 7.950984 9.804929 8.772073 11.875232 10.870820 11.624006 6.231641 6.185956 4.612843 7.484615 4.192866 4.967501 2.481369 4.306515 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201336 0.0818754 0.0747191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.000000 3.990118 6.752449 5.117190 4.994711 1.382754 4.932445 4.460661 5.632998 4.343270 5.448265 5.094564 5.664506 2.808849 6.831423 2.397468 2.392693 1.389221 1.391237 0.000000 5.540745 9.416426 4.548437 3.168143 6.779892 1.346010 2.211122 1.325192 3.285243 5.330952 2.524556 4.582037 3.770966 6.539807 4.745505 3.831420 5.578362 4.816360 5.594133 0.000000 5.390209 7.971685 5.573794 4.648290 5.860415 2.095450 1.320759 1.362210 4.278022 6.527693 3.491274 6.080868 4.083272 7.851441 4.551126 4.060104 4.962316 4.514089 4.930839 2.102797 0.000000 6.161211 4.527664 7.457889 7.017503 1.385974 6.585402 5.833708 6.593221 6.544078 7.750022 7.111387 7.772450 5.056577 9.160317 4.703023 4.300368 3.521130 2.961564 2.390948 6.985156 5.848921 0.000000 7.383669 4.026894 8.637557 8.154480 2.365535 7.925248 7.205472 7.823299 7.774721 8.788714 8.439287 8.795847 6.278932 10.165540 5.940017 5.428875 4.710417 4.043548 3.568967 8.251969 7.150483 1.391998 0.000000 6.325258 4.028139 7.554980 6.911854 2.434351 5.991677 5.104537 5.662431 6.467778 8.011346 6.767556 7.880012 5.106989 9.477143 4.892581 4.345573 3.916217 3.204315 2.909162 6.266885 4.883232 1.394186 2.423992 0.000000 8.564322 2.732908 9.761242 9.079125 3.647824 8.656150 7.871051 8.221846 8.789475 9.937729 9.343054 9.807451 7.344037 11.355274 7.101010 6.397696 5.919054 5.047379 4.750874 8.831203 7.600230 2.408043 1.392356 2.798888 0.000000 7.669173 2.732351 8.813546 7.975566 3.691282 6.924186 6.002942 6.194380 7.652765 9.252691 7.861094 8.989262 6.366547 10.739073 6.248487 5.502332 5.307082 4.397982 4.274240 7.005354 5.515084 2.406643 2.794302 1.392370 2.426702 0.000000 8.672595 1.767742 9.822863 8.983249 4.143791 8.201181 7.335366 7.483447 8.719337 10.129197 9.071955 9.878374 7.364567 11.599366 7.215077 6.411766 6.149056 5.175424 5.015344 8.261858 6.872856 2.759931 2.400015 2.402747 1.391227 1.391306 0.000000 3.964811 11.208203 2.071561 2.888874 5.998272 5.134746 5.836278 6.788313 2.678866 1.095952 4.140164 2.171049 2.857426 2.157895 3.443040 3.468135 4.396129 4.415218 4.805809 5.802668 6.743844 7.085191 8.035820 7.511539 9.239689 8.783240 9.556598 0.000000 4.302734 11.442229 2.620021 2.547426 7.477352 2.083326 3.278684 3.986988 2.141663 3.701210 1.089414 3.506633 3.473595 4.502407 4.271248 4.355811 5.561575 5.628031 6.123726 2.750072 4.149174 8.144073 9.456644 7.778300 10.340333 8.826539 10.042848 4.490285 0.000000 2.795157 10.742294 2.611598 3.340522 6.441816 2.066981 2.555437 4.227326 2.170932 4.009883 1.087065 4.318135 2.869920 4.927996 3.096050 4.039794 4.333401 5.060847 5.164857 3.336550 3.796165 7.202553 8.557802 6.887725 9.506668 8.032669 9.259410 4.480283 1.776891 0.000000 5.884552 12.277163 2.885141 2.065071 8.037383 4.774553 5.985029 6.081918 3.044952 2.191686 3.931217 1.093147 4.194241 2.661510 5.365870 4.534667 6.525059 5.850333 6.720984 4.869495 6.606428 8.807405 9.841684 8.844259 10.816549 9.911492 10.832384 3.045655 3.589423 4.749753 0.000000 5.709128 11.031543 3.208508 2.084207 6.787132 4.994969 5.967721 6.082904 3.070532 2.197377 4.387949 1.092215 3.564542 3.189034 4.759716 3.485805 5.649157 4.611363 5.579262 5.092146 6.499422 7.533395 8.430979 7.737863 9.417054 8.795600 9.566089 2.373157 4.474112 5.194558 1.787833 0.000000 5.895915 13.582297 3.363106 4.165891 8.491979 6.729215 7.711691 8.414678 4.381895 2.143390 5.540658 2.856043 5.148674 1.093726 5.802891 5.756109 6.861786 6.819827 7.310012 7.231876 8.611559 9.563393 10.468304 9.964665 11.653889 11.199083 11.971942 2.508217 5.400777 5.928030 2.853778 3.138882 0.000000 5.426220 13.801296 2.660301 3.744337 8.822009 5.843173 6.919627 7.675359 3.792816 2.153150 4.531150 2.816902 4.963852 1.093366 5.632611 5.830036 6.901296 7.063763 7.524261 6.402784 7.881204 9.854853 10.926142 10.044958 12.071413 11.275495 12.214381 3.066685 4.150326 4.854774 2.513163 3.619070 1.777096 0.000000 4.669730 13.527131 2.700585 4.406514 8.110148 6.360121 7.183987 8.321573 4.041801 2.153086 5.009224 3.510894 4.762623 1.092575 5.051546 5.728070 6.173222 6.743464 6.930462 7.155977 8.270952 9.293933 10.291749 9.687677 11.542783 11.004087 11.849810 2.480146 4.978430 5.074861 3.715017 4.102001 1.771489 1.779904 0.000000 4.911576 8.262072 3.824812 2.304033 4.559114 3.466992 3.926457 4.001797 2.690544 3.815141 3.655853 3.126924 2.136302 5.299039 3.365543 1.081421 3.852336 2.136828 3.372231 3.521226 4.175107 5.002926 6.039732 4.940866 6.883706 5.935870 6.821955 3.656896 4.296088 4.416915 4.019237 2.937049 5.647566 5.732249 5.911329 0.000000 2.802345 8.090951 5.121572 5.847170 2.568833 5.424934 4.812013 6.622090 4.748678 5.749901 5.264984 6.439624 3.422677 6.890983 2.159413 3.852932 1.082077 3.393053 2.142449 6.456950 5.649407 3.754521 4.837555 4.243829 6.062348 5.599994 6.365685 5.142358 6.311213 4.894562 7.446137 6.623890 7.540794 7.568572 6.671662 4.934327 0.000000 5.626168 6.136528 5.705479 4.710989 2.689181 5.109369 4.914435 5.180865 4.685306 5.714707 5.540455 5.377002 3.421167 7.182210 3.861207 2.152948 3.398692 1.082705 2.153173 5.255469 4.940800 2.785905 3.628885 3.021214 4.466634 3.981457 4.596599 5.161946 6.408434 6.002051 6.364207 4.988869 7.461908 7.819227 7.577766 2.470234 4.286326 0.000000 6.124285 10.161281 4.575135 2.924737 7.506379 2.131803 3.237222 2.154897 3.440208 5.169429 2.849904 4.201453 4.213872 6.265345 5.354775 4.239557 6.288306 5.358984 6.276112 1.078376 3.160696 7.748353 8.965927 7.106366 9.556221 7.830864 9.030314 5.767820 2.712349 3.816422 4.281226 4.711489 6.874318 6.022634 7.003527 3.700649 7.220540 5.735060 0.000000 5.926901 7.283645 6.498103 5.642068 5.812077 3.136601 2.101232 2.155422 5.216854 7.456538 4.478503 7.058586 4.808296 8.809080 5.074558 4.677562 5.226725 4.841562 5.101364 3.144940 1.079522 5.602843 6.855527 4.472047 7.159874 4.920584 6.303319 7.581201 5.184350 4.647296 7.635664 7.414550 9.567073 8.888786 9.178621 4.886072 5.790286 5.167987 4.174516 0.000000 7.534593 4.890171 8.791597 8.458012 2.567526 8.515556 7.877246 8.605615 8.068026 8.824769 8.875581 8.940591 6.554648 10.125140 6.148019 5.759791 4.887737 4.387689 3.828419 8.912195 7.947833 2.144209 1.083367 3.399357 2.157458 3.877544 3.389578 7.975607 9.887471 8.972319 10.009685 8.519187 10.357524 10.962326 10.190924 6.400963 4.933405 4.028014 9.576965 7.737692 0.000000 5.593353 4.881726 6.820059 6.213761 2.694553 5.002748 4.047436 4.749807 5.687827 7.418372 5.828138 7.290696 4.418089 8.882883 4.228841 3.818604 3.449773 2.933163 2.683992 5.342389 3.866431 2.156282 3.405290 1.082848 3.881716 2.149416 3.386349 7.031711 6.838984 5.918923 8.214484 7.279189 9.455267 9.369851 9.100801 4.446091 3.863669 3.028287 6.242329 3.481800 4.291587 0.000000 9.512671 2.873449 10.691506 10.003400 4.515390 9.707650 8.946886 9.248601 9.756651 10.788344 10.371557 10.659129 8.303182 12.179656 8.056573 7.327009 6.847700 5.965151 5.679501 9.857454 8.664801 3.391845 2.151836 3.881616 1.082737 3.407006 2.154478 10.041293 11.362471 10.545854 11.672249 10.201345 12.418174 12.935209 12.359003 7.777833 6.945608 5.325028 10.550658 8.218644 2.491831 4.964445 0.000000 8.046322 2.871950 9.119413 8.172299 4.577793 6.816084 5.842846 5.812748 7.881708 9.651856 7.901251 9.297632 6.725338 11.148591 6.690071 5.903310 5.892498 4.974711 4.964653 6.781130 5.161712 3.390342 3.877066 2.149924 3.406811 1.082777 2.154256 9.290281 8.817119 8.088733 10.153379 9.170606 11.656694 11.596079 11.457833 6.246868 6.218943 4.597153 7.630597 4.429821 4.960315 2.476783 4.299941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002630 0.0828775 0.0750710 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= 719 719 719 719 719 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 2748.3723686629 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 -0.0531053325 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.8854657645 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 -0.0531744554 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.9484019039 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 -0.0532223839 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.0709066934 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 -0.0532265449 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.0570481472 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 -0.0532330944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.0860185558 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 -0.0532309461 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.9175849333 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 -0.0532064954 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.3001712070 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 -0.0531547639 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.2793770100 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 -0.0531399329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.3185542409 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 -0.0531301216 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.5198822756 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 -0.0531279872 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.7055553102 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 -0.0531321585 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.8820383978 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 -0.0531415496 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.6474135852 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 -0.0531810171 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.8229766971 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 -0.0531827130 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.1531338063 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 -0.0531866372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.3321551123 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 -0.0531939600 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2722.7422258594 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 -0.0511302074 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.1063108500 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 -0.0528564824 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.3136565931 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 -0.0531914734 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.5961523489 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 -0.0533328356 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.8326037474 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 -0.0528674869 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.8463362133 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 -0.0530693649 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2760.1455310149 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 -0.0535582676 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2758.0080018467 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 -0.0533840741 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2758.5980291599 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 -0.0534044443 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2756.9255283680 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 -0.0532750346 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.1645680567 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 -0.0531207496 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.6693876815 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 -0.0529589724 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.5499946269 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 -0.0529285503 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.7775936008 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 -0.0528245804 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.5091973568 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 -0.0526656428 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.8538448275 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 -0.0527529555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.5648807072 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 -0.0527941379 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.1407406278 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 -0.0526991279 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.4299338439 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 -0.0527212968 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.7290036637 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 -0.0526778271 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.6395285977 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 -0.0526764829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.5033372912 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 -0.0526731292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.8373943316 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 -0.0526900898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.1241171950 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 -0.0527043312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.3469842855 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 -0.0527135413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.5127766529 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 -0.0527211694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.5415291585 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 -0.0527244468 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.6093877868 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 -0.0527308261 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.4915265027 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 -0.0527265163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.4722484115 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 -0.0527270582 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.4476122204 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 -0.0527258375 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.87D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.82442145327 -2044.97217288533 -0.147751432064 -2044.97166106554 0.000511819790 -2044.97334061892 -0.001679553376 -2044.97357556010 -0.000234941180 -2044.97359492790 -0.000019367802 -2044.97359652665 -0.000001598751 -2044.97359666701 -0.000000140361 -2044.97359669006 -0.000000023046 -2044.97359669282 -0.000000002764 -2044.97359669350 -0.000000000676 -2044.97359669317 0.000000000334 -2044.97359669357 -0.000000000401 -2044.97359669 13 2.038066234972e+03 -1.031558950184e+04 3.478917600754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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. 2.06179343e+00 -8.62160533e-01 -1.71991093e+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 -0.000417933 -0.000107522 0.000262245 0.000025954 0.000000224 0.000007922 -0.000557209 0.000110280 -0.000058349 -0.000005229 0.000834870 -0.001045556 0.000051416 -0.000319756 0.000392743 -0.000818500 -0.000342851 0.001709279 -0.001054034 -0.001900593 0.006440510 0.001753415 0.001549724 -0.004188417 -0.001327804 -0.002108008 -0.000644086 0.001945945 0.002087716 0.001469687 0.001389362 0.000237525 -0.000512898 0.000927617 0.001818229 0.000941519 -0.002198392 0.000536681 -0.000627972 0.000368452 -0.000271758 0.000311538 -0.000887737 0.000362708 0.001663174 0.000164497 0.000002863 -0.001071309 0.000003446 0.000201169 0.001760654 0.000212294 -0.000076656 -0.001608208 0.003314961 -0.000722724 0.000275720 0.001297358 0.000496866 -0.000884385 -0.002251149 -0.001048662 -0.002533154 -0.002614003 -0.000815110 0.001033882 0.000751987 -0.001290553 0.000111801 -0.000407118 0.001665684 -0.000513600 0.000418619 -0.001225006 0.000384846 -0.001023378 0.000968166 -0.000049980 0.002268588 0.001016123 -0.001098573 -0.000372659 -0.001522505 0.000423415 -0.000983520 0.000132148 -0.000474108 0.000106146 0.000230084 0.001039432 -0.000445183 -0.000188508 -0.001373154 0.000712834 -0.001065743 -0.000085971 -0.000597168 -0.000304368 -0.000414366 0.000312653 0.000633745 -0.000493340 -0.000374072 0.000321223 0.000615590 -0.000803043 0.000219634 -0.000920206 0.000405604 -0.000073483 0.000888633 0.000810493 -0.000226580 -0.000588019 -0.000840022 -0.000421538 -0.000814469 0.001089098 0.000611145 0.000308616 -0.000250501 -0.000941655 0.000375055 -0.001130824 0.000446842 0.000081819 0.000961918 -0.000556429 -0.000114619 0.000066820 0.001046360 -0.000383341 0.006440510 0.001202643 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97457261838 -2044.97457443119 -0.000001812817 -2044.97457443258 -0.000000001384 -2044.97457444610 -0.000000013525 -2044.97457444679 -0.000000000689 -2044.97457444693 -0.000000000136 -2044.97457444693 -0.000000000003 -2044.97457444698 -0.000000000049 -2044.97457445 8 2.038184302715e+03 -1.030720798312e+04 3.474658257230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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) PT818376.400S Sat Aug 28 04:52:24 2021 1.87367842e+00 -1.28840817e+00 -1.56709254e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9745744 5.817E-9 1.236E-6 5.7843131,0.7261975,-6.5105106,1.1788928,12.2179355,6.6081448 C01 [X(C19H17Cl2N3O3)] 1.8985841 1.8655117 0.7359959 -0.000000167 0.000003067 -0.000000469 0.000000610 -0.000002094 0.000000000 -0.000000739 0.000002193 0.000001022 0.000000379 -0.000002356 -0.000001384 -0.000000159 -0.000002443 0.000001064 0.000000533 -0.000000459 -0.000002614 0.000001066 0.000000769 -0.000002218 0.000001156 -0.000000643 -0.000003085 -0.000001741 0.000000926 0.000000858 0.000000165 -0.000001406 0.000000520 -0.000000700 0.000000105 -0.000000552 0.000000751 0.000002971 0.000000598 0.000001426 0.000000762 0.000000907 0.000000418 0.000002086 0.000000370 -0.000001977 0.000000457 -0.000000632 0.000000443 -0.000000808 0.000000263 0.000000647 0.000001239 0.000000311 -0.000000410 -0.000001101 0.000000310 -0.000002136 0.000002586 0.000001696 0.000001408 -0.000000222 -0.000000931 0.000001698 -0.000002138 -0.000001531 0.000001068 -0.000000169 0.000001223 -0.000001808 -0.000000508 0.000001923 0.000000427 0.000000372 -0.000000794 0.000000437 -0.000000734 0.000000372 -0.000000395 -0.000001081 -0.000000256 -0.000000425 -0.000002872 0.000001194 -0.000000733 0.000000690 0.000001015 0.000000355 0.000000486 -0.000001344 0.000000516 0.000001419 -0.000001884 -0.000000082 -0.000000517 0.000000339 -0.000000515 -0.000000958 0.000001122 -0.000000583 0.000001024 0.000001791 -0.000000362 0.000001249 0.000000386 -0.000000560 0.000002139 0.000001330 -0.000000226 -0.000000748 0.000000152 -0.000000263 0.000001780 0.000000383 0.000000057 -0.000000722 0.000000832 0.000000698 -0.000001034 -0.000001732 0.000000543 0.000000684 -0.000002442 -0.000000725 -0.000000476 0.000001896 -0.000000046 -0.000000391 -0.000000705 -0.000000569 -0.000001570 0.000001616 0.000000524 -0.000001556 -0.000000915 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-DUBNIO PAULAPLA Optimization difenoconazole_RS CONF5 octanol 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 CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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/octanol/CONF5/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 1.7676 1.7677 1.4085 1.4465 1.4265 1.4441 1.3828 1.386 1.3611 1.4531 1.346 1.3208 1.3252 1.3622 1.5387 1.5372 1.5342 1.5107 1.096 1.0894 1.0871 1.0931 1.0922 1.4002 1.3994 1.0937 1.0934 1.0926 1.3911 1.3884 1.0814 1.3892 1.0821 1.3912 1.0827 1.0784 1.0795 1.392 1.3942 1.3924 1.0834 1.3924 1.0828 1.3912 1.0827 1.3913 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 26 105.8313 108.2339 119.4361 121.419 109.5279 128.7835 102.7578 102.9649 105.5094 107.4001 113.1065 107.934 110.1316 112.3991 101.9512 109.5458 108.3462 115.563 110.1541 110.7491 111.8058 109.2154 108.0579 107.9319 110.3535 109.4532 104.4746 108.1616 109.7417 111.9688 112.4876 109.789 123.8088 119.1452 116.9322 109.7303 110.5262 110.5687 108.6893 108.2442 109.0267 122.1517 115.8861 121.9471 122.3947 118.3231 119.2815 119.1542 121.1471 119.6928 118.8081 120.7036 120.4858 116.9309 122.2478 120.7581 110.149 122.738 127.113 114.5972 121.865 123.5368 116.7575 122.2355 120.9182 119.7308 119.524 120.7452 119.4605 120.5173 120.0222 119.1298 120.2608 120.6082 119.3456 120.0756 120.5772 119.3168 119.2713 121.4119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -37.0944 -152.0456 83.3525 35.8949 158.7952 -80.2875 22.3609 136.9435 -100.0168 0.0887 -119.3377 120.9078 136.1035 -46.7709 146.4298 -36.9701 -175.0631 -0.5329 94.4033 -146.2151 -27.2291 -78.9788 40.4029 159.3888 0.5964 -179.3809 174.6066 -5.3708 0.3108 -179.3398 -0.3762 179.5999 0.031 179.675 -177.3255 62.5385 -57.0259 69.3489 -50.7871 -170.3515 -52.297 -172.433 68.0026 51.8798 -132.1223 169.6576 -14.3446 -69.9576 106.0402 -21.5413 95.283 -140.516 -140.2479 -23.4236 100.7774 93.3186 -149.8571 -25.6561 -177.7299 -57.8766 62.9411 -63.3113 56.5419 177.3597 62.8198 -177.3269 -56.5092 -2.6724 175.8567 -178.7519 -0.2228 -176.1805 3.5199 0.0899 179.7903 178.4136 -0.7001 -0.2022 -179.316 0.4628 179.8953 -179.2348 0.1977 177.9468 0.7757 -2.9263 179.9025 -177.9183 -0.9005 2.648 179.6658 176.8592 -3.1316 0.2113 -179.7795 -177.0626 2.9885 -0.6014 179.4497 0.2789 179.8792 -179.7304 -0.1301 0.4937 -179.9669 -179.5571 -0.0177 179.5968 -0.3843 -0.002 -179.9831 -179.9858 -0.0046 0.4772 -179.5416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00058 0.00241 0.00290 0.00364 0.00776 0.00902 0.01033 0.01072 0.01446 0.01625 0.01745 0.01749 0.01800 0.01822 0.02032 0.02114 0.02349 0.02371 0.02377 0.02461 0.02648 0.02699 0.02726 0.02852 0.02973 0.03078 0.03490 0.03621 0.03653 0.04248 0.04308 0.04465 0.04585 0.04840 0.04866 0.05003 0.05806 0.05908 0.07097 0.07319 0.08095 0.08565 0.09315 0.10082 0.10839 0.10866 0.10907 0.11079 0.11318 0.11416 0.11640 0.11648 0.11710 0.12009 0.12098 0.12373 0.12497 0.14167 0.14879 0.15141 0.15372 0.16102 0.17059 0.17407 0.17534 0.18141 0.19141 0.19350 0.19478 0.21079 0.21293 0.21410 0.21694 0.22699 0.23240 0.23580 0.24102 0.24263 0.24748 0.24948 0.25410 0.27188 0.28255 0.28469 0.29582 0.30884 0.30984 0.31561 0.32874 0.33005 0.33446 0.33510 0.33595 0.33692 0.34291 0.34514 0.34748 0.35225 0.35853 0.35933 0.36036 0.36099 0.36173 0.36228 0.36388 0.36511 0.36861 0.37324 0.38037 0.38404 0.39933 0.40315 0.41241 0.42858 0.44407 0.44649 0.45967 0.46584 0.46776 0.47589 0.49875 0.50845 0.51240 0.51437 0.55621 Angle between quadratic step and forces= 81.89 degrees. 1 2 0.00019329 0.00000003 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 3.34030 3.34055 2.66168 2.73345 2.69569 2.72896 2.61303 2.61911 2.57208 2.74591 2.54359 2.49587 2.50425 2.57420 2.90777 2.90490 2.89918 2.85484 2.07105 2.05869 2.05425 2.06575 2.06399 2.64600 2.64449 2.06684 2.06616 2.06467 2.62872 2.62379 2.04359 2.62525 2.04483 2.62906 2.04602 2.03784 2.04000 2.63049 2.63463 2.63117 2.04727 2.63120 2.04629 2.62904 2.04608 2.62919 2.04615 1.84710 1.88904 2.08455 2.11916 1.91162 2.24770 1.79346 1.79708 1.84149 1.87449 1.97408 1.88380 1.92216 1.96173 1.77938 1.91193 1.89100 2.01695 1.92255 1.93294 1.95138 1.90617 1.88597 1.88377 1.92603 1.91032 1.82343 1.88778 1.91535 1.95422 1.96328 1.91618 2.16087 2.07948 2.04085 1.91516 1.92905 1.92979 1.89699 1.88922 1.90287 2.13195 2.02259 2.12838 2.13619 2.06513 2.08186 2.07963 2.11442 2.08903 2.07359 2.10668 2.10287 2.04083 2.13363 2.10763 1.92246 2.14218 2.21854 2.00010 2.12695 2.15612 2.03780 2.13341 2.11042 2.08970 2.08609 2.10740 2.08498 2.10342 2.09478 2.07921 2.09895 2.10501 2.08297 2.09571 2.10447 2.08247 2.08168 2.11904 -0.64742 -2.65370 1.45477 0.62648 2.77150 -1.40128 0.39027 2.39012 -1.74562 0.00155 -2.08284 2.11024 2.37545 -0.81631 2.55568 -0.64525 -3.05543 -0.00930 1.64765 -2.55193 -0.47524 -1.37844 0.70516 2.78186 0.01041 -3.13079 3.04746 -0.09374 0.00542 -3.13007 -0.00657 3.13461 0.00054 3.13592 -3.09491 1.09150 -0.99529 1.21037 -0.88640 -2.97319 -0.91275 -3.00952 1.18687 0.90547 -2.30597 2.96108 -0.25036 -1.22099 1.85075 -0.37597 1.66300 -2.45247 -2.44779 -0.40882 1.75890 1.62872 -2.61550 -0.44778 -3.10197 -1.01014 1.09853 -1.10499 0.98684 3.09551 1.09641 -3.09494 -0.98627 -0.04664 3.06928 -3.11981 -0.00389 -3.07493 0.06143 0.00157 3.13793 3.11391 -0.01222 -0.00353 -3.12965 0.00808 3.13977 -3.12824 0.00345 3.10576 0.01354 -0.05107 3.13989 -3.10526 -0.01572 0.04622 3.13576 3.08678 -0.05466 0.00369 -3.13774 -3.09032 0.05216 -0.01050 3.13199 0.00487 3.13948 -3.13689 -0.00227 0.00862 -3.14102 -3.13386 -0.00031 3.13456 -0.00671 -0.00003 -3.14130 -3.14134 -0.00008 0.00833 -3.13359 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00009 0.00024 0.00023 0.00023 -0.00029 -0.00030 -0.00029 0.00026 0.00028 -0.00031 -0.00033 0.00003 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00008 -0.00003 -0.00008 -0.00003 -0.00008 0.00023 0.00021 0.00022 0.00021 0.00020 0.00020 0.00023 0.00021 0.00022 0.00002 0.00001 0.00002 0.00005 0.00004 0.00004 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00001 0.00000 0.00005 0.00004 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 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 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 -0.00009 0.00024 0.00023 0.00023 -0.00029 -0.00030 -0.00029 0.00026 0.00028 -0.00031 -0.00033 0.00003 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00008 -0.00003 -0.00008 -0.00003 -0.00008 0.00023 0.00021 0.00022 0.00021 0.00020 0.00020 0.00023 0.00021 0.00022 0.00002 0.00001 0.00002 0.00005 0.00004 0.00004 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00001 0.00000 0.00005 0.00004 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34031 3.34054 2.66168 2.73344 2.69567 2.72897 2.61302 2.61911 2.57207 2.74591 2.54359 2.49587 2.50425 2.57420 2.90777 2.90490 2.89921 2.85485 2.07105 2.05869 2.05426 2.06574 2.06399 2.64601 2.64448 2.06684 2.06616 2.06467 2.62872 2.62379 2.04359 2.62525 2.04483 2.62906 2.04601 2.03784 2.04000 2.63049 2.63463 2.63117 2.04727 2.63120 2.04629 2.62904 2.04608 2.62919 2.04615 1.84711 1.88902 2.08455 2.11916 1.91162 2.24769 1.79346 1.79708 1.84147 1.87449 1.97409 1.88380 1.92218 1.96172 1.77941 1.91194 1.89099 2.01695 1.92255 1.93293 1.95138 1.90617 1.88597 1.88377 1.92602 1.91032 1.82343 1.88775 1.91537 1.95424 1.96327 1.91618 2.16088 2.07947 2.04085 1.91515 1.92904 1.92979 1.89699 1.88922 1.90288 2.13195 2.02259 2.12838 2.13620 2.06513 2.08185 2.07964 2.11441 2.08903 2.07359 2.10667 2.10288 2.04081 2.13365 2.10762 1.92246 2.14218 2.21854 2.00010 2.12694 2.15613 2.03782 2.13339 2.11042 2.08969 2.08609 2.10740 2.08498 2.10342 2.09479 2.07921 2.09895 2.10501 2.08297 2.09572 2.10447 2.08247 2.08168 2.11904 -0.64751 -2.65378 1.45470 0.62639 2.77142 -1.40137 0.39051 2.39035 -1.74539 0.00126 -2.08314 2.10995 2.37572 -0.81603 2.55538 -0.64558 -3.05540 -0.00931 1.64765 -2.55192 -0.47522 -1.37840 0.70521 2.78191 0.01041 -3.13078 3.04743 -0.09377 0.00543 -3.13010 -0.00657 3.13461 0.00054 3.13595 -3.09490 1.09151 -0.99528 1.21040 -0.88637 -2.97316 -0.91274 -3.00951 1.18688 0.90544 -2.30605 2.96105 -0.25044 -1.22102 1.85067 -0.37574 1.66321 -2.45225 -2.44757 -0.40862 1.75910 1.62895 -2.61528 -0.44757 -3.10195 -1.01012 1.09854 -1.10495 0.98688 3.09555 1.09644 -3.09492 -0.98625 -0.04670 3.06923 -3.11981 -0.00389 -3.07488 0.06148 0.00157 3.13793 3.11390 -0.01221 -0.00354 -3.12965 0.00808 3.13977 -3.12823 0.00346 3.10579 0.01355 -0.05106 3.13989 -3.10528 -0.01572 0.04618 3.13574 3.08676 -0.05467 0.00370 -3.13773 -3.09031 0.05217 -0.01051 3.13197 0.00487 3.13948 -3.13689 -0.00228 0.00862 -3.14102 -3.13386 -0.00031 3.13455 -0.00672 -0.00004 -3.14131 -3.14134 -0.00007 0.00834 -3.13358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000915 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.747235e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7676 1.7677 1.4085 1.4465 1.4265 1.4441 1.3828 1.386 1.3611 1.4531 1.346 1.3208 1.3252 1.3622 1.5387 1.5372 1.5342 1.5107 1.096 1.0894 1.0871 1.0931 1.0922 1.4002 1.3994 1.0937 1.0934 1.0926 1.3911 1.3884 1.0814 1.3892 1.0821 1.3912 1.0827 1.0784 1.0795 1.392 1.3942 1.3924 1.0834 1.3924 1.0828 1.3912 1.0827 1.3913 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 105.8313 108.2339 119.4361 121.419 109.5279 128.7835 102.7578 102.9649 105.5094 107.4001 113.1065 107.934 110.1316 112.3991 101.9512 109.5458 108.3462 115.563 110.1541 110.7491 111.8058 109.2154 108.0579 107.9319 110.3535 109.4532 104.4746 108.1616 109.7417 111.9688 112.4876 109.789 123.8088 119.1452 116.9322 109.7303 110.5262 110.5687 108.6893 108.2442 109.0267 122.1517 115.8861 121.9471 122.3947 118.3231 119.2815 119.1542 121.1471 119.6928 118.8081 120.7036 120.4858 116.9309 122.2478 120.7581 110.149 122.738 127.113 114.5972 121.865 123.5368 116.7575 122.2355 120.9182 119.7308 119.524 120.7452 119.4605 120.5173 120.0222 119.1298 120.2608 120.6082 119.3456 120.0756 120.5772 119.3168 119.2713 121.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -37.0944 -152.0456 83.3525 35.8949 158.7952 -80.2875 22.3609 136.9435 -100.0168 0.0887 -119.3377 120.9078 136.1035 -46.7709 146.4298 -36.9701 -175.0631 -0.5329 94.4033 -146.2151 -27.2291 -78.9788 40.4029 159.3888 0.5964 -179.3809 174.6066 -5.3708 0.3108 -179.3398 -0.3762 179.5999 0.031 179.675 -177.3255 62.5385 -57.0259 69.3489 -50.7871 -170.3515 -52.297 -172.433 68.0026 51.8798 -132.1223 169.6576 -14.3446 -69.9576 106.0402 -21.5413 95.283 -140.516 -140.2479 -23.4236 100.7774 93.3186 -149.8571 -25.6561 -177.7299 -57.8766 62.9411 -63.3113 56.5419 177.3597 62.8198 -177.3269 -56.5092 -2.6724 175.8567 -178.7519 -0.2228 -176.1805 3.5199 0.0899 179.7903 178.4136 -0.7001 -0.2022 -179.316 0.4628 179.8953 -179.2348 0.1977 177.9468 0.7757 -2.9263 179.9025 -177.9183 -0.9005 2.648 179.6658 176.8592 -3.1316 0.2113 -179.7795 -177.0626 2.9885 -0.6014 179.4497 0.2789 179.8792 -179.7304 -0.1301 0.4937 -179.9669 -179.5571 -0.0177 179.5968 -0.3843 -0.002 -179.9831 -179.9858 -0.0046 0.4772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2749.4476122204 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 -0.0527258375 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.347707 0.000000 3.071532 11.428984 0.000000 4.599500 10.429767 2.256829 0.000000 5.037990 5.911301 6.457186 6.345108 0.000000 4.261296 9.514224 3.673900 2.951191 6.175791 0.000000 4.142002 8.628365 4.506039 4.041882 5.540130 1.361084 0.000000 6.173343 8.483923 5.666259 4.283754 6.638852 2.190144 2.257822 0.000000 3.204363 10.259034 1.408498 1.426496 5.725404 2.477940 3.334757 4.329743 0.000000 4.131822 11.738421 1.446479 2.355142 6.731740 4.708965 5.606523 6.450844 2.277670 0.000000 3.462352 10.515765 2.376503 2.398818 6.432821 1.453075 2.454782 3.604886 1.538725 3.581152 0.000000 5.105991 11.371807 2.316267 1.444106 6.968307 4.344540 5.415709 5.709482 2.325827 1.534182 3.534324 0.000000 2.778355 8.975929 2.458916 2.430501 4.190040 2.931376 3.207354 4.434150 1.537208 3.044790 2.556039 3.232445 0.000000 4.990641 13.225561 2.415935 3.637292 8.072589 5.911867 6.871568 7.741256 3.594125 1.510717 4.633558 2.576079 4.484798 0.000000 1.767613 8.900665 3.066364 3.754206 3.638968 3.680280 3.529419 5.243731 2.592080 3.815189 3.266247 4.409731 1.400205 5.071673 0.000000 4.047022 7.972354 3.602416 2.731001 3.677078 3.418937 3.602481 4.241704 2.533117 3.795205 3.513848 3.539036 1.399401 5.301726 2.386191 0.000000 2.684492 7.879605 4.409424 4.862724 2.362626 4.631104 4.161279 5.799045 3.870627 4.974507 4.513655 5.502730 2.440674 6.239919 1.391060 2.770924 0.000000 4.543718 6.804096 4.802182 4.114137 2.429092 4.425777 4.227680 4.902227 3.831606 4.957979 4.699351 4.822978 2.442956 6.429069 2.778504 1.388450 2.417091 0.000000 3.990118 6.752449 5.117190 4.994711 1.382754 4.932445 4.460661 5.632998 4.343270 5.448265 5.094564 5.664506 2.808849 6.831423 2.397468 2.392693 1.389221 1.391237 0.000000 5.540745 9.416426 4.548437 3.168143 6.779892 1.346010 2.211122 1.325192 3.285243 5.330952 2.524556 4.582037 3.770966 6.539807 4.745505 3.831420 5.578362 4.816360 5.594133 0.000000 5.390209 7.971685 5.573794 4.648290 5.860415 2.095450 1.320759 1.362210 4.278022 6.527693 3.491274 6.080868 4.083272 7.851441 4.551126 4.060104 4.962316 4.514089 4.930839 2.102797 0.000000 6.161211 4.527664 7.457889 7.017503 1.385974 6.585402 5.833708 6.593221 6.544078 7.750022 7.111387 7.772450 5.056577 9.160317 4.703023 4.300368 3.521130 2.961564 2.390948 6.985156 5.848921 0.000000 7.383669 4.026894 8.637557 8.154480 2.365535 7.925248 7.205472 7.823299 7.774721 8.788714 8.439287 8.795847 6.278932 10.165540 5.940017 5.428875 4.710417 4.043548 3.568967 8.251969 7.150483 1.391998 0.000000 6.325258 4.028139 7.554980 6.911854 2.434351 5.991677 5.104537 5.662431 6.467778 8.011346 6.767556 7.880012 5.106989 9.477143 4.892581 4.345573 3.916217 3.204315 2.909162 6.266885 4.883232 1.394186 2.423992 0.000000 8.564322 2.732908 9.761242 9.079125 3.647824 8.656150 7.871051 8.221846 8.789475 9.937729 9.343054 9.807451 7.344037 11.355274 7.101010 6.397696 5.919054 5.047379 4.750874 8.831203 7.600230 2.408043 1.392356 2.798888 0.000000 7.669173 2.732351 8.813546 7.975566 3.691282 6.924186 6.002942 6.194380 7.652765 9.252691 7.861094 8.989262 6.366547 10.739073 6.248487 5.502332 5.307082 4.397982 4.274240 7.005354 5.515084 2.406643 2.794302 1.392370 2.426702 0.000000 8.672595 1.767742 9.822863 8.983249 4.143791 8.201181 7.335366 7.483447 8.719337 10.129197 9.071955 9.878374 7.364567 11.599366 7.215077 6.411766 6.149056 5.175424 5.015344 8.261858 6.872856 2.759931 2.400015 2.402747 1.391227 1.391306 0.000000 3.964811 11.208203 2.071561 2.888874 5.998272 5.134746 5.836278 6.788313 2.678866 1.095952 4.140164 2.171049 2.857426 2.157895 3.443040 3.468135 4.396129 4.415218 4.805809 5.802668 6.743844 7.085191 8.035820 7.511539 9.239689 8.783240 9.556598 0.000000 4.302734 11.442229 2.620021 2.547426 7.477352 2.083326 3.278684 3.986988 2.141663 3.701210 1.089414 3.506633 3.473595 4.502407 4.271248 4.355811 5.561575 5.628031 6.123726 2.750072 4.149174 8.144073 9.456644 7.778300 10.340333 8.826539 10.042848 4.490285 0.000000 2.795157 10.742294 2.611598 3.340522 6.441816 2.066981 2.555437 4.227326 2.170932 4.009883 1.087065 4.318135 2.869920 4.927996 3.096050 4.039794 4.333401 5.060847 5.164857 3.336550 3.796165 7.202553 8.557802 6.887725 9.506668 8.032669 9.259410 4.480283 1.776891 0.000000 5.884552 12.277163 2.885141 2.065071 8.037383 4.774553 5.985029 6.081918 3.044952 2.191686 3.931217 1.093147 4.194241 2.661510 5.365870 4.534667 6.525059 5.850333 6.720984 4.869495 6.606428 8.807405 9.841684 8.844259 10.816549 9.911492 10.832384 3.045655 3.589423 4.749753 0.000000 5.709128 11.031543 3.208508 2.084207 6.787132 4.994969 5.967721 6.082904 3.070532 2.197377 4.387949 1.092215 3.564542 3.189034 4.759716 3.485805 5.649157 4.611363 5.579262 5.092146 6.499422 7.533395 8.430979 7.737863 9.417054 8.795600 9.566089 2.373157 4.474112 5.194558 1.787833 0.000000 5.895915 13.582297 3.363106 4.165891 8.491979 6.729215 7.711691 8.414678 4.381895 2.143390 5.540658 2.856043 5.148674 1.093726 5.802891 5.756109 6.861786 6.819827 7.310012 7.231876 8.611559 9.563393 10.468304 9.964665 11.653889 11.199083 11.971942 2.508217 5.400777 5.928030 2.853778 3.138882 0.000000 5.426220 13.801296 2.660301 3.744337 8.822009 5.843173 6.919627 7.675359 3.792816 2.153150 4.531150 2.816902 4.963852 1.093366 5.632611 5.830036 6.901296 7.063763 7.524261 6.402784 7.881204 9.854853 10.926142 10.044958 12.071413 11.275495 12.214381 3.066685 4.150326 4.854774 2.513163 3.619070 1.777096 0.000000 4.669730 13.527131 2.700585 4.406514 8.110148 6.360121 7.183987 8.321573 4.041801 2.153086 5.009224 3.510894 4.762623 1.092575 5.051546 5.728070 6.173222 6.743464 6.930462 7.155977 8.270952 9.293933 10.291749 9.687677 11.542783 11.004087 11.849810 2.480146 4.978430 5.074861 3.715017 4.102001 1.771489 1.779904 0.000000 4.911576 8.262072 3.824812 2.304033 4.559114 3.466992 3.926457 4.001797 2.690544 3.815141 3.655853 3.126924 2.136302 5.299039 3.365543 1.081421 3.852336 2.136828 3.372231 3.521226 4.175107 5.002926 6.039732 4.940866 6.883706 5.935870 6.821955 3.656896 4.296088 4.416915 4.019237 2.937049 5.647566 5.732249 5.911329 0.000000 2.802345 8.090951 5.121572 5.847170 2.568833 5.424934 4.812013 6.622090 4.748678 5.749901 5.264984 6.439624 3.422677 6.890983 2.159413 3.852932 1.082077 3.393053 2.142449 6.456950 5.649407 3.754521 4.837555 4.243829 6.062348 5.599994 6.365685 5.142358 6.311213 4.894562 7.446137 6.623890 7.540794 7.568572 6.671662 4.934327 0.000000 5.626168 6.136528 5.705479 4.710989 2.689181 5.109369 4.914435 5.180865 4.685306 5.714707 5.540455 5.377002 3.421167 7.182210 3.861207 2.152948 3.398692 1.082705 2.153173 5.255469 4.940800 2.785905 3.628885 3.021214 4.466634 3.981457 4.596599 5.161946 6.408434 6.002051 6.364207 4.988869 7.461908 7.819227 7.577766 2.470234 4.286326 0.000000 6.124285 10.161281 4.575135 2.924737 7.506379 2.131803 3.237222 2.154897 3.440208 5.169429 2.849904 4.201453 4.213872 6.265345 5.354775 4.239557 6.288306 5.358984 6.276112 1.078376 3.160696 7.748353 8.965927 7.106366 9.556221 7.830864 9.030314 5.767820 2.712349 3.816422 4.281226 4.711489 6.874318 6.022634 7.003527 3.700649 7.220540 5.735060 0.000000 5.926901 7.283645 6.498103 5.642068 5.812077 3.136601 2.101232 2.155422 5.216854 7.456538 4.478503 7.058586 4.808296 8.809080 5.074558 4.677562 5.226725 4.841562 5.101364 3.144940 1.079522 5.602843 6.855527 4.472047 7.159874 4.920584 6.303319 7.581201 5.184350 4.647296 7.635664 7.414550 9.567073 8.888786 9.178621 4.886072 5.790286 5.167987 4.174516 0.000000 7.534593 4.890171 8.791597 8.458012 2.567526 8.515556 7.877246 8.605615 8.068026 8.824769 8.875581 8.940591 6.554648 10.125140 6.148019 5.759791 4.887737 4.387689 3.828419 8.912195 7.947833 2.144209 1.083367 3.399357 2.157458 3.877544 3.389578 7.975607 9.887471 8.972319 10.009685 8.519187 10.357524 10.962326 10.190924 6.400963 4.933405 4.028014 9.576965 7.737692 0.000000 5.593353 4.881726 6.820059 6.213761 2.694553 5.002748 4.047436 4.749807 5.687827 7.418372 5.828138 7.290696 4.418089 8.882883 4.228841 3.818604 3.449773 2.933163 2.683992 5.342389 3.866431 2.156282 3.405290 1.082848 3.881716 2.149416 3.386349 7.031711 6.838984 5.918923 8.214484 7.279189 9.455267 9.369851 9.100801 4.446091 3.863669 3.028287 6.242329 3.481800 4.291587 0.000000 9.512671 2.873449 10.691506 10.003400 4.515390 9.707650 8.946886 9.248601 9.756651 10.788344 10.371557 10.659129 8.303182 12.179656 8.056573 7.327009 6.847700 5.965151 5.679501 9.857454 8.664801 3.391845 2.151836 3.881616 1.082737 3.407006 2.154478 10.041293 11.362471 10.545854 11.672249 10.201345 12.418174 12.935209 12.359003 7.777833 6.945608 5.325028 10.550658 8.218644 2.491831 4.964445 0.000000 8.046322 2.871950 9.119413 8.172299 4.577793 6.816084 5.842846 5.812748 7.881708 9.651856 7.901251 9.297632 6.725338 11.148591 6.690071 5.903310 5.892498 4.974711 4.964653 6.781130 5.161712 3.390342 3.877066 2.149924 3.406811 1.082777 2.154256 9.290281 8.817119 8.088733 10.153379 9.170606 11.656694 11.596079 11.457833 6.246868 6.218943 4.597153 7.630597 4.429821 4.960315 2.476783 4.299941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002630 0.0828775 0.0750710 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= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.87D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97457444659 -2044.97457444684 -0.000000000244 -2044.97457445 2 2.038184302137e+03 -1.030720798451e+04 3.474658259198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 740000000 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= 3.44D+02 8.63D+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= 5.52D+01 1.16D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.48D-01 5.65D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.21D-03 3.75D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.02D-06 2.19D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.61D-08 9.81D-06. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.37D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.19D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.747 -19.859 333.040 21.305 -20.532 308.880 484.150 -17.645 383.365 32.719 -32.104 367.386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT208610.400S Sat Aug 28 08:35:16 2021 1.87367845e+00 -1.28840816e+00 -1.56709234e+00 4.58747113e+02 -1.98591178e+01 3.33039602e+02 2.13052506e+01 -2.05318331e+01 3.08879573e+02 -5.7744 -3.2606 -0.0017 -0.0013 -0.0011 6.2188 10.2455 16.4151 23.6286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3245 16.0093 23.3793 31.0146 37.1456 40.1049 66.3291 69.2494 70.3609 104.9209 131.2959 161.6699 170.8736 189.3482 193.9487 232.3953 243.8232 271.6100 274.9151 300.2117 301.9166 329.6091 349.1930 382.9563 402.8334 406.6425 421.9011 426.0679 453.4816 467.7104 494.1876 516.5749 542.2827 581.2006 603.6001 637.4934 641.9022 658.9349 669.5186 682.4356 692.2193 704.0245 726.2326 738.4629 745.1994 791.0756 817.5794 821.7825 843.8168 854.2531 862.6255 883.2146 888.2278 894.3260 902.3758 923.4576 927.3121 947.2094 956.7007 963.3816 977.8265 990.3669 1011.4637 1014.6261 1023.3981 1035.8804 1059.7725 1082.1755 1091.3281 1096.9894 1132.7536 1141.5095 1148.4214 1159.5392 1161.2546 1181.4383 1188.5785 1201.0749 1209.8904 1226.8071 1231.8977 1238.5912 1243.2750 1285.0326 1288.1348 1308.5104 1319.5030 1325.6745 1331.3473 1349.4525 1367.9519 1381.6642 1389.4662 1404.7080 1418.3630 1422.9679 1433.7893 1464.0706 1474.5194 1481.9498 1485.6377 1502.1203 1511.1315 1512.1587 1532.3520 1600.2546 1618.8930 1623.2313 1638.8442 3024.3848 3031.5083 3044.9316 3096.1995 3102.3952 3103.8884 3108.1491 3169.7333 3190.5242 3192.2361 3197.1918 3204.0261 3205.1236 3207.9188 3214.2317 3246.6312 3266.0378 8.0568 8.6280 6.1407 3.0828 4.6111 5.6878 5.3116 3.7160 5.4449 7.2729 5.7034 7.2327 5.9595 7.0840 10.5593 2.7199 2.1747 3.9130 3.2417 6.0623 6.6210 6.5982 5.2526 4.2925 3.7153 5.4908 4.7326 3.0439 3.1954 3.2323 3.4793 3.7954 4.7221 5.2299 4.8647 4.9574 4.9031 4.6030 5.9887 3.8026 3.8664 5.4539 4.0582 5.5440 4.1226 4.9240 4.7311 1.2626 1.5607 1.7142 2.9084 1.5807 2.7047 1.7134 1.4217 6.0407 2.0859 7.0077 1.3470 1.2878 1.3473 1.3639 7.4059 4.5098 3.7577 4.3174 3.2421 2.5756 2.9050 3.0879 1.3006 2.0059 2.3530 1.4897 1.9867 1.9598 1.3782 2.5269 2.5448 1.7299 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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 28-Aug-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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2749.4476122204 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 -0.0527258375 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.347707 0.000000 3.071532 11.428984 0.000000 4.599500 10.429767 2.256829 0.000000 5.037990 5.911301 6.457186 6.345108 0.000000 4.261296 9.514224 3.673900 2.951191 6.175791 0.000000 4.142002 8.628365 4.506039 4.041882 5.540130 1.361084 0.000000 6.173343 8.483923 5.666259 4.283754 6.638852 2.190144 2.257822 0.000000 3.204363 10.259034 1.408498 1.426496 5.725404 2.477940 3.334757 4.329743 0.000000 4.131822 11.738421 1.446479 2.355142 6.731740 4.708965 5.606523 6.450844 2.277670 0.000000 3.462352 10.515765 2.376503 2.398818 6.432821 1.453075 2.454782 3.604886 1.538725 3.581152 0.000000 5.105991 11.371807 2.316267 1.444106 6.968307 4.344540 5.415709 5.709482 2.325827 1.534182 3.534324 0.000000 2.778355 8.975929 2.458916 2.430501 4.190040 2.931376 3.207354 4.434150 1.537208 3.044790 2.556039 3.232445 0.000000 4.990641 13.225561 2.415935 3.637292 8.072589 5.911867 6.871568 7.741256 3.594125 1.510717 4.633558 2.576079 4.484798 0.000000 1.767613 8.900665 3.066364 3.754206 3.638968 3.680280 3.529419 5.243731 2.592080 3.815189 3.266247 4.409731 1.400205 5.071673 0.000000 4.047022 7.972354 3.602416 2.731001 3.677078 3.418937 3.602481 4.241704 2.533117 3.795205 3.513848 3.539036 1.399401 5.301726 2.386191 0.000000 2.684492 7.879605 4.409424 4.862724 2.362626 4.631104 4.161279 5.799045 3.870627 4.974507 4.513655 5.502730 2.440674 6.239919 1.391060 2.770924 0.000000 4.543718 6.804096 4.802182 4.114137 2.429092 4.425777 4.227680 4.902227 3.831606 4.957979 4.699351 4.822978 2.442956 6.429069 2.778504 1.388450 2.417091 0.000000 3.990118 6.752449 5.117190 4.994711 1.382754 4.932445 4.460661 5.632998 4.343270 5.448265 5.094564 5.664506 2.808849 6.831423 2.397468 2.392693 1.389221 1.391237 0.000000 5.540745 9.416426 4.548437 3.168143 6.779892 1.346010 2.211122 1.325192 3.285243 5.330952 2.524556 4.582037 3.770966 6.539807 4.745505 3.831420 5.578362 4.816360 5.594133 0.000000 5.390209 7.971685 5.573794 4.648290 5.860415 2.095450 1.320759 1.362210 4.278022 6.527693 3.491274 6.080868 4.083272 7.851441 4.551126 4.060104 4.962316 4.514089 4.930839 2.102797 0.000000 6.161211 4.527664 7.457889 7.017503 1.385974 6.585402 5.833708 6.593221 6.544078 7.750022 7.111387 7.772450 5.056577 9.160317 4.703023 4.300368 3.521130 2.961564 2.390948 6.985156 5.848921 0.000000 7.383669 4.026894 8.637557 8.154480 2.365535 7.925248 7.205472 7.823299 7.774721 8.788714 8.439287 8.795847 6.278932 10.165540 5.940017 5.428875 4.710417 4.043548 3.568967 8.251969 7.150483 1.391998 0.000000 6.325258 4.028139 7.554980 6.911854 2.434351 5.991677 5.104537 5.662431 6.467778 8.011346 6.767556 7.880012 5.106989 9.477143 4.892581 4.345573 3.916217 3.204315 2.909162 6.266885 4.883232 1.394186 2.423992 0.000000 8.564322 2.732908 9.761242 9.079125 3.647824 8.656150 7.871051 8.221846 8.789475 9.937729 9.343054 9.807451 7.344037 11.355274 7.101010 6.397696 5.919054 5.047379 4.750874 8.831203 7.600230 2.408043 1.392356 2.798888 0.000000 7.669173 2.732351 8.813546 7.975566 3.691282 6.924186 6.002942 6.194380 7.652765 9.252691 7.861094 8.989262 6.366547 10.739073 6.248487 5.502332 5.307082 4.397982 4.274240 7.005354 5.515084 2.406643 2.794302 1.392370 2.426702 0.000000 8.672595 1.767742 9.822863 8.983249 4.143791 8.201181 7.335366 7.483447 8.719337 10.129197 9.071955 9.878374 7.364567 11.599366 7.215077 6.411766 6.149056 5.175424 5.015344 8.261858 6.872856 2.759931 2.400015 2.402747 1.391227 1.391306 0.000000 3.964811 11.208203 2.071561 2.888874 5.998272 5.134746 5.836278 6.788313 2.678866 1.095952 4.140164 2.171049 2.857426 2.157895 3.443040 3.468135 4.396129 4.415218 4.805809 5.802668 6.743844 7.085191 8.035820 7.511539 9.239689 8.783240 9.556598 0.000000 4.302734 11.442229 2.620021 2.547426 7.477352 2.083326 3.278684 3.986988 2.141663 3.701210 1.089414 3.506633 3.473595 4.502407 4.271248 4.355811 5.561575 5.628031 6.123726 2.750072 4.149174 8.144073 9.456644 7.778300 10.340333 8.826539 10.042848 4.490285 0.000000 2.795157 10.742294 2.611598 3.340522 6.441816 2.066981 2.555437 4.227326 2.170932 4.009883 1.087065 4.318135 2.869920 4.927996 3.096050 4.039794 4.333401 5.060847 5.164857 3.336550 3.796165 7.202553 8.557802 6.887725 9.506668 8.032669 9.259410 4.480283 1.776891 0.000000 5.884552 12.277163 2.885141 2.065071 8.037383 4.774553 5.985029 6.081918 3.044952 2.191686 3.931217 1.093147 4.194241 2.661510 5.365870 4.534667 6.525059 5.850333 6.720984 4.869495 6.606428 8.807405 9.841684 8.844259 10.816549 9.911492 10.832384 3.045655 3.589423 4.749753 0.000000 5.709128 11.031543 3.208508 2.084207 6.787132 4.994969 5.967721 6.082904 3.070532 2.197377 4.387949 1.092215 3.564542 3.189034 4.759716 3.485805 5.649157 4.611363 5.579262 5.092146 6.499422 7.533395 8.430979 7.737863 9.417054 8.795600 9.566089 2.373157 4.474112 5.194558 1.787833 0.000000 5.895915 13.582297 3.363106 4.165891 8.491979 6.729215 7.711691 8.414678 4.381895 2.143390 5.540658 2.856043 5.148674 1.093726 5.802891 5.756109 6.861786 6.819827 7.310012 7.231876 8.611559 9.563393 10.468304 9.964665 11.653889 11.199083 11.971942 2.508217 5.400777 5.928030 2.853778 3.138882 0.000000 5.426220 13.801296 2.660301 3.744337 8.822009 5.843173 6.919627 7.675359 3.792816 2.153150 4.531150 2.816902 4.963852 1.093366 5.632611 5.830036 6.901296 7.063763 7.524261 6.402784 7.881204 9.854853 10.926142 10.044958 12.071413 11.275495 12.214381 3.066685 4.150326 4.854774 2.513163 3.619070 1.777096 0.000000 4.669730 13.527131 2.700585 4.406514 8.110148 6.360121 7.183987 8.321573 4.041801 2.153086 5.009224 3.510894 4.762623 1.092575 5.051546 5.728070 6.173222 6.743464 6.930462 7.155977 8.270952 9.293933 10.291749 9.687677 11.542783 11.004087 11.849810 2.480146 4.978430 5.074861 3.715017 4.102001 1.771489 1.779904 0.000000 4.911576 8.262072 3.824812 2.304033 4.559114 3.466992 3.926457 4.001797 2.690544 3.815141 3.655853 3.126924 2.136302 5.299039 3.365543 1.081421 3.852336 2.136828 3.372231 3.521226 4.175107 5.002926 6.039732 4.940866 6.883706 5.935870 6.821955 3.656896 4.296088 4.416915 4.019237 2.937049 5.647566 5.732249 5.911329 0.000000 2.802345 8.090951 5.121572 5.847170 2.568833 5.424934 4.812013 6.622090 4.748678 5.749901 5.264984 6.439624 3.422677 6.890983 2.159413 3.852932 1.082077 3.393053 2.142449 6.456950 5.649407 3.754521 4.837555 4.243829 6.062348 5.599994 6.365685 5.142358 6.311213 4.894562 7.446137 6.623890 7.540794 7.568572 6.671662 4.934327 0.000000 5.626168 6.136528 5.705479 4.710989 2.689181 5.109369 4.914435 5.180865 4.685306 5.714707 5.540455 5.377002 3.421167 7.182210 3.861207 2.152948 3.398692 1.082705 2.153173 5.255469 4.940800 2.785905 3.628885 3.021214 4.466634 3.981457 4.596599 5.161946 6.408434 6.002051 6.364207 4.988869 7.461908 7.819227 7.577766 2.470234 4.286326 0.000000 6.124285 10.161281 4.575135 2.924737 7.506379 2.131803 3.237222 2.154897 3.440208 5.169429 2.849904 4.201453 4.213872 6.265345 5.354775 4.239557 6.288306 5.358984 6.276112 1.078376 3.160696 7.748353 8.965927 7.106366 9.556221 7.830864 9.030314 5.767820 2.712349 3.816422 4.281226 4.711489 6.874318 6.022634 7.003527 3.700649 7.220540 5.735060 0.000000 5.926901 7.283645 6.498103 5.642068 5.812077 3.136601 2.101232 2.155422 5.216854 7.456538 4.478503 7.058586 4.808296 8.809080 5.074558 4.677562 5.226725 4.841562 5.101364 3.144940 1.079522 5.602843 6.855527 4.472047 7.159874 4.920584 6.303319 7.581201 5.184350 4.647296 7.635664 7.414550 9.567073 8.888786 9.178621 4.886072 5.790286 5.167987 4.174516 0.000000 7.534593 4.890171 8.791597 8.458012 2.567526 8.515556 7.877246 8.605615 8.068026 8.824769 8.875581 8.940591 6.554648 10.125140 6.148019 5.759791 4.887737 4.387689 3.828419 8.912195 7.947833 2.144209 1.083367 3.399357 2.157458 3.877544 3.389578 7.975607 9.887471 8.972319 10.009685 8.519187 10.357524 10.962326 10.190924 6.400963 4.933405 4.028014 9.576965 7.737692 0.000000 5.593353 4.881726 6.820059 6.213761 2.694553 5.002748 4.047436 4.749807 5.687827 7.418372 5.828138 7.290696 4.418089 8.882883 4.228841 3.818604 3.449773 2.933163 2.683992 5.342389 3.866431 2.156282 3.405290 1.082848 3.881716 2.149416 3.386349 7.031711 6.838984 5.918923 8.214484 7.279189 9.455267 9.369851 9.100801 4.446091 3.863669 3.028287 6.242329 3.481800 4.291587 0.000000 9.512671 2.873449 10.691506 10.003400 4.515390 9.707650 8.946886 9.248601 9.756651 10.788344 10.371557 10.659129 8.303182 12.179656 8.056573 7.327009 6.847700 5.965151 5.679501 9.857454 8.664801 3.391845 2.151836 3.881616 1.082737 3.407006 2.154478 10.041293 11.362471 10.545854 11.672249 10.201345 12.418174 12.935209 12.359003 7.777833 6.945608 5.325028 10.550658 8.218644 2.491831 4.964445 0.000000 8.046322 2.871950 9.119413 8.172299 4.577793 6.816084 5.842846 5.812748 7.881708 9.651856 7.901251 9.297632 6.725338 11.148591 6.690071 5.903310 5.892498 4.974711 4.964653 6.781130 5.161712 3.390342 3.877066 2.149924 3.406811 1.082777 2.154256 9.290281 8.817119 8.088733 10.153379 9.170606 11.656694 11.596079 11.457833 6.246868 6.218943 4.597153 7.630597 4.429821 4.960315 2.476783 4.299941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002630 0.0828775 0.0750710 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= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.87D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97457444672 -2044.97457445 1 2.038184302297e+03 -1.030720798448e+04 3.474658259003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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. PT1843.600S Sat Aug 28 08:37:25 2021 GINC-DUBNIO PAULAPLA 28-Aug-2021 0 Wavefunction difenoconazole_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9745744 RMSD=2.483e-09 Dipole=1.898584,1.8655116,0.7359958 Quadrupole=5.7843097,0.7261992,-6.5105089,1.1788938,12.2179354,6.6081429 PG=C01 [X(C19H17Cl2N3O3)] 0 2.5440638667 0.0226909587 -2.7809156799 0 -7.0910954962 -0.3864654798 0.9702625852 0 4.2391049404 0.4719086428 -0.2591405293 0 3.2982367072 0.0874930284 1.7558698348 0 -2.0262955493 1.58819501 -1.351805286 0 2.1962383537 -2.4320595517 0.6848973458 0 1.1299188601 -2.7848744649 -0.0838891797 0 0.7774709866 -3.3617663421 2.070348156 0 3.1474450556 -0.1670885693 0.3603984803 0 4.4505066303 1.6971825554 0.4799902611 0 3.3112453596 -1.6802890227 0.134418334 0 4.1206406159 1.2639276102 1.9142817452 0 1.786483298 0.3542427897 -0.1284824736 0 5.862139349 2.1860078398 0.2550248999 0 1.4257279229 0.44382542 -1.4784466339 0 0.8067941801 0.6891852505 0.8129775848 0 0.1533098228 0.8417983302 -1.8754582516 0 -0.4703035794 1.0921632254 0.4463411865 0 -0.7906889846 1.1563083983 -0.9059818998 0 1.9622428367 -2.7775878621 1.9645848682 0 0.3108937322 -3.3404593306 0.7907124822 0 -3.1761726412 1.0927569547 -0.7574586074 0 -4.2591120402 1.9625621596 -0.6661408629 0 -3.2827504915 -0.2309282431 -0.3328948172 0 -5.466086367 1.509656867 -0.1400757279 0 -4.4861781604 -0.6840295694 0.2011056193 0 -5.5642739661 0.1907543894 0.2916277419 0 3.7226546199 2.4393834779 0.1328874456 0 4.2322446413 -1.9947787541 0.6239893625 0 3.3732595829 -1.8993045561 -0.9285472122 0 5.0169285029 0.9804934069 2.4722273465 0 3.5685431477 2.0285752184 2.4651314458 0 6.0380515067 3.0903820384 0.8444299329 0 6.584775206 1.4237811192 0.558764739 0 6.0212557492 2.4279818581 -0.7984693839 0 1.0602129783 0.6246047285 1.8623013103 0 -0.1149694477 0.8960040872 -2.9223483729 0 -1.2078576114 1.343443311 1.1980868788 0 2.6666764957 -2.5864824616 2.758403048 0 -0.6457678611 -3.7459434805 0.4978837338 0 -4.1522806333 2.9856447429 -1.0061005672 0 -2.4388158725 -0.9044063047 -0.4151190502 0 -6.31335521 2.1793987097 -0.063261491 0 -4.5798174476 -1.7099587292 0.5344331127 Gaussian 16 28-Aug-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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2749.4476122204 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 -0.0527258375 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.347707 0.000000 3.071532 11.428984 0.000000 4.599500 10.429767 2.256829 0.000000 5.037990 5.911301 6.457186 6.345108 0.000000 4.261296 9.514224 3.673900 2.951191 6.175791 0.000000 4.142002 8.628365 4.506039 4.041882 5.540130 1.361084 0.000000 6.173343 8.483923 5.666259 4.283754 6.638852 2.190144 2.257822 0.000000 3.204363 10.259034 1.408498 1.426496 5.725404 2.477940 3.334757 4.329743 0.000000 4.131822 11.738421 1.446479 2.355142 6.731740 4.708965 5.606523 6.450844 2.277670 0.000000 3.462352 10.515765 2.376503 2.398818 6.432821 1.453075 2.454782 3.604886 1.538725 3.581152 0.000000 5.105991 11.371807 2.316267 1.444106 6.968307 4.344540 5.415709 5.709482 2.325827 1.534182 3.534324 0.000000 2.778355 8.975929 2.458916 2.430501 4.190040 2.931376 3.207354 4.434150 1.537208 3.044790 2.556039 3.232445 0.000000 4.990641 13.225561 2.415935 3.637292 8.072589 5.911867 6.871568 7.741256 3.594125 1.510717 4.633558 2.576079 4.484798 0.000000 1.767613 8.900665 3.066364 3.754206 3.638968 3.680280 3.529419 5.243731 2.592080 3.815189 3.266247 4.409731 1.400205 5.071673 0.000000 4.047022 7.972354 3.602416 2.731001 3.677078 3.418937 3.602481 4.241704 2.533117 3.795205 3.513848 3.539036 1.399401 5.301726 2.386191 0.000000 2.684492 7.879605 4.409424 4.862724 2.362626 4.631104 4.161279 5.799045 3.870627 4.974507 4.513655 5.502730 2.440674 6.239919 1.391060 2.770924 0.000000 4.543718 6.804096 4.802182 4.114137 2.429092 4.425777 4.227680 4.902227 3.831606 4.957979 4.699351 4.822978 2.442956 6.429069 2.778504 1.388450 2.417091 0.000000 3.990118 6.752449 5.117190 4.994711 1.382754 4.932445 4.460661 5.632998 4.343270 5.448265 5.094564 5.664506 2.808849 6.831423 2.397468 2.392693 1.389221 1.391237 0.000000 5.540745 9.416426 4.548437 3.168143 6.779892 1.346010 2.211122 1.325192 3.285243 5.330952 2.524556 4.582037 3.770966 6.539807 4.745505 3.831420 5.578362 4.816360 5.594133 0.000000 5.390209 7.971685 5.573794 4.648290 5.860415 2.095450 1.320759 1.362210 4.278022 6.527693 3.491274 6.080868 4.083272 7.851441 4.551126 4.060104 4.962316 4.514089 4.930839 2.102797 0.000000 6.161211 4.527664 7.457889 7.017503 1.385974 6.585402 5.833708 6.593221 6.544078 7.750022 7.111387 7.772450 5.056577 9.160317 4.703023 4.300368 3.521130 2.961564 2.390948 6.985156 5.848921 0.000000 7.383669 4.026894 8.637557 8.154480 2.365535 7.925248 7.205472 7.823299 7.774721 8.788714 8.439287 8.795847 6.278932 10.165540 5.940017 5.428875 4.710417 4.043548 3.568967 8.251969 7.150483 1.391998 0.000000 6.325258 4.028139 7.554980 6.911854 2.434351 5.991677 5.104537 5.662431 6.467778 8.011346 6.767556 7.880012 5.106989 9.477143 4.892581 4.345573 3.916217 3.204315 2.909162 6.266885 4.883232 1.394186 2.423992 0.000000 8.564322 2.732908 9.761242 9.079125 3.647824 8.656150 7.871051 8.221846 8.789475 9.937729 9.343054 9.807451 7.344037 11.355274 7.101010 6.397696 5.919054 5.047379 4.750874 8.831203 7.600230 2.408043 1.392356 2.798888 0.000000 7.669173 2.732351 8.813546 7.975566 3.691282 6.924186 6.002942 6.194380 7.652765 9.252691 7.861094 8.989262 6.366547 10.739073 6.248487 5.502332 5.307082 4.397982 4.274240 7.005354 5.515084 2.406643 2.794302 1.392370 2.426702 0.000000 8.672595 1.767742 9.822863 8.983249 4.143791 8.201181 7.335366 7.483447 8.719337 10.129197 9.071955 9.878374 7.364567 11.599366 7.215077 6.411766 6.149056 5.175424 5.015344 8.261858 6.872856 2.759931 2.400015 2.402747 1.391227 1.391306 0.000000 3.964811 11.208203 2.071561 2.888874 5.998272 5.134746 5.836278 6.788313 2.678866 1.095952 4.140164 2.171049 2.857426 2.157895 3.443040 3.468135 4.396129 4.415218 4.805809 5.802668 6.743844 7.085191 8.035820 7.511539 9.239689 8.783240 9.556598 0.000000 4.302734 11.442229 2.620021 2.547426 7.477352 2.083326 3.278684 3.986988 2.141663 3.701210 1.089414 3.506633 3.473595 4.502407 4.271248 4.355811 5.561575 5.628031 6.123726 2.750072 4.149174 8.144073 9.456644 7.778300 10.340333 8.826539 10.042848 4.490285 0.000000 2.795157 10.742294 2.611598 3.340522 6.441816 2.066981 2.555437 4.227326 2.170932 4.009883 1.087065 4.318135 2.869920 4.927996 3.096050 4.039794 4.333401 5.060847 5.164857 3.336550 3.796165 7.202553 8.557802 6.887725 9.506668 8.032669 9.259410 4.480283 1.776891 0.000000 5.884552 12.277163 2.885141 2.065071 8.037383 4.774553 5.985029 6.081918 3.044952 2.191686 3.931217 1.093147 4.194241 2.661510 5.365870 4.534667 6.525059 5.850333 6.720984 4.869495 6.606428 8.807405 9.841684 8.844259 10.816549 9.911492 10.832384 3.045655 3.589423 4.749753 0.000000 5.709128 11.031543 3.208508 2.084207 6.787132 4.994969 5.967721 6.082904 3.070532 2.197377 4.387949 1.092215 3.564542 3.189034 4.759716 3.485805 5.649157 4.611363 5.579262 5.092146 6.499422 7.533395 8.430979 7.737863 9.417054 8.795600 9.566089 2.373157 4.474112 5.194558 1.787833 0.000000 5.895915 13.582297 3.363106 4.165891 8.491979 6.729215 7.711691 8.414678 4.381895 2.143390 5.540658 2.856043 5.148674 1.093726 5.802891 5.756109 6.861786 6.819827 7.310012 7.231876 8.611559 9.563393 10.468304 9.964665 11.653889 11.199083 11.971942 2.508217 5.400777 5.928030 2.853778 3.138882 0.000000 5.426220 13.801296 2.660301 3.744337 8.822009 5.843173 6.919627 7.675359 3.792816 2.153150 4.531150 2.816902 4.963852 1.093366 5.632611 5.830036 6.901296 7.063763 7.524261 6.402784 7.881204 9.854853 10.926142 10.044958 12.071413 11.275495 12.214381 3.066685 4.150326 4.854774 2.513163 3.619070 1.777096 0.000000 4.669730 13.527131 2.700585 4.406514 8.110148 6.360121 7.183987 8.321573 4.041801 2.153086 5.009224 3.510894 4.762623 1.092575 5.051546 5.728070 6.173222 6.743464 6.930462 7.155977 8.270952 9.293933 10.291749 9.687677 11.542783 11.004087 11.849810 2.480146 4.978430 5.074861 3.715017 4.102001 1.771489 1.779904 0.000000 4.911576 8.262072 3.824812 2.304033 4.559114 3.466992 3.926457 4.001797 2.690544 3.815141 3.655853 3.126924 2.136302 5.299039 3.365543 1.081421 3.852336 2.136828 3.372231 3.521226 4.175107 5.002926 6.039732 4.940866 6.883706 5.935870 6.821955 3.656896 4.296088 4.416915 4.019237 2.937049 5.647566 5.732249 5.911329 0.000000 2.802345 8.090951 5.121572 5.847170 2.568833 5.424934 4.812013 6.622090 4.748678 5.749901 5.264984 6.439624 3.422677 6.890983 2.159413 3.852932 1.082077 3.393053 2.142449 6.456950 5.649407 3.754521 4.837555 4.243829 6.062348 5.599994 6.365685 5.142358 6.311213 4.894562 7.446137 6.623890 7.540794 7.568572 6.671662 4.934327 0.000000 5.626168 6.136528 5.705479 4.710989 2.689181 5.109369 4.914435 5.180865 4.685306 5.714707 5.540455 5.377002 3.421167 7.182210 3.861207 2.152948 3.398692 1.082705 2.153173 5.255469 4.940800 2.785905 3.628885 3.021214 4.466634 3.981457 4.596599 5.161946 6.408434 6.002051 6.364207 4.988869 7.461908 7.819227 7.577766 2.470234 4.286326 0.000000 6.124285 10.161281 4.575135 2.924737 7.506379 2.131803 3.237222 2.154897 3.440208 5.169429 2.849904 4.201453 4.213872 6.265345 5.354775 4.239557 6.288306 5.358984 6.276112 1.078376 3.160696 7.748353 8.965927 7.106366 9.556221 7.830864 9.030314 5.767820 2.712349 3.816422 4.281226 4.711489 6.874318 6.022634 7.003527 3.700649 7.220540 5.735060 0.000000 5.926901 7.283645 6.498103 5.642068 5.812077 3.136601 2.101232 2.155422 5.216854 7.456538 4.478503 7.058586 4.808296 8.809080 5.074558 4.677562 5.226725 4.841562 5.101364 3.144940 1.079522 5.602843 6.855527 4.472047 7.159874 4.920584 6.303319 7.581201 5.184350 4.647296 7.635664 7.414550 9.567073 8.888786 9.178621 4.886072 5.790286 5.167987 4.174516 0.000000 7.534593 4.890171 8.791597 8.458012 2.567526 8.515556 7.877246 8.605615 8.068026 8.824769 8.875581 8.940591 6.554648 10.125140 6.148019 5.759791 4.887737 4.387689 3.828419 8.912195 7.947833 2.144209 1.083367 3.399357 2.157458 3.877544 3.389578 7.975607 9.887471 8.972319 10.009685 8.519187 10.357524 10.962326 10.190924 6.400963 4.933405 4.028014 9.576965 7.737692 0.000000 5.593353 4.881726 6.820059 6.213761 2.694553 5.002748 4.047436 4.749807 5.687827 7.418372 5.828138 7.290696 4.418089 8.882883 4.228841 3.818604 3.449773 2.933163 2.683992 5.342389 3.866431 2.156282 3.405290 1.082848 3.881716 2.149416 3.386349 7.031711 6.838984 5.918923 8.214484 7.279189 9.455267 9.369851 9.100801 4.446091 3.863669 3.028287 6.242329 3.481800 4.291587 0.000000 9.512671 2.873449 10.691506 10.003400 4.515390 9.707650 8.946886 9.248601 9.756651 10.788344 10.371557 10.659129 8.303182 12.179656 8.056573 7.327009 6.847700 5.965151 5.679501 9.857454 8.664801 3.391845 2.151836 3.881616 1.082737 3.407006 2.154478 10.041293 11.362471 10.545854 11.672249 10.201345 12.418174 12.935209 12.359003 7.777833 6.945608 5.325028 10.550658 8.218644 2.491831 4.964445 0.000000 8.046322 2.871950 9.119413 8.172299 4.577793 6.816084 5.842846 5.812748 7.881708 9.651856 7.901251 9.297632 6.725338 11.148591 6.690071 5.903310 5.892498 4.974711 4.964653 6.781130 5.161712 3.390342 3.877066 2.149924 3.406811 1.082777 2.154256 9.290281 8.817119 8.088733 10.153379 9.170606 11.656694 11.596079 11.457833 6.246868 6.218943 4.597153 7.630597 4.429821 4.960315 2.476783 4.299941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002630 0.0828775 0.0750710 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= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.87D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97457444672 -2044.97457445 1 2.038184302297e+03 -1.030720798448e+04 3.474658259003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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 4.5965 269.74 0.0300 0.000 101 109 -0.10082 104 107 0.11017 105 106 0.66635 -2044.80565610 2 Singlet-A 4.8178 257.34 0.3316 0.000 105 106 -0.10756 105 107 0.68123 3 Singlet-A 4.9599 249.97 0.0194 0.000 101 107 0.16220 101 109 0.11811 103 106 0.15635 103 107 -0.13025 104 106 0.10188 104 107 0.15410 104 109 -0.10056 105 108 0.58776 4 Singlet-A 5.2858 234.56 0.0333 0.000 103 106 0.32134 103 107 -0.17292 104 106 0.37974 104 107 0.20346 105 108 -0.31575 105 109 -0.21297 5 Singlet-A 5.3718 230.80 0.0198 0.000 104 107 0.34787 104 108 0.12227 105 109 0.56956 6 Singlet-A 5.4944 225.66 0.2529 0.000 101 107 0.11280 103 106 -0.18293 103 108 -0.13116 104 106 0.51324 104 107 -0.23093 104 108 -0.18848 105 106 0.10845 105 109 0.16886 7 Singlet-A 5.5427 223.69 0.0245 0.000 104 110 0.11379 105 110 0.68232 8 Singlet-A 5.6319 220.15 0.0035 0.000 103 106 0.20924 103 107 0.18313 103 108 -0.10353 104 108 -0.19624 105 111 0.47129 105 112 0.16004 105 113 -0.26182 9 Singlet-A 5.6546 219.26 0.0004 0.000 101 107 0.11638 102 106 -0.13807 103 106 0.26115 103 107 0.31983 103 108 -0.16387 104 108 -0.29837 105 111 -0.29676 105 112 -0.11505 105 113 0.18427 10 Singlet-A 5.7166 216.88 0.0191 0.000 102 106 0.55936 102 107 -0.22245 102 108 0.16786 103 106 0.23008 PT89121S Sat Aug 28 10:10:56 2021 GINC-DUBNIO PAULAPLA 28-Aug-2021 0 Electronic spectrum difenoconazole_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9745744 RMSD=3.336e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.5440638667 0.0226909587 -2.7809156799 0 -7.0910954962 -0.3864654798 0.9702625852 0 4.2391049404 0.4719086428 -0.2591405293 0 3.2982367072 0.0874930284 1.7558698348 0 -2.0262955493 1.58819501 -1.351805286 0 2.1962383537 -2.4320595517 0.6848973458 0 1.1299188601 -2.7848744649 -0.0838891797 0 0.7774709866 -3.3617663421 2.070348156 0 3.1474450556 -0.1670885693 0.3603984803 0 4.4505066303 1.6971825554 0.4799902611 0 3.3112453596 -1.6802890227 0.134418334 0 4.1206406159 1.2639276102 1.9142817452 0 1.786483298 0.3542427897 -0.1284824736 0 5.862139349 2.1860078398 0.2550248999 0 1.4257279229 0.44382542 -1.4784466339 0 0.8067941801 0.6891852505 0.8129775848 0 0.1533098228 0.8417983302 -1.8754582516 0 -0.4703035794 1.0921632254 0.4463411865 0 -0.7906889846 1.1563083983 -0.9059818998 0 1.9622428367 -2.7775878621 1.9645848682 0 0.3108937322 -3.3404593306 0.7907124822 0 -3.1761726412 1.0927569547 -0.7574586074 0 -4.2591120402 1.9625621596 -0.6661408629 0 -3.2827504915 -0.2309282431 -0.3328948172 0 -5.466086367 1.509656867 -0.1400757279 0 -4.4861781604 -0.6840295694 0.2011056193 0 -5.5642739661 0.1907543894 0.2916277419 0 3.7226546199 2.4393834779 0.1328874456 0 4.2322446413 -1.9947787541 0.6239893625 0 3.3732595829 -1.8993045561 -0.9285472122 0 5.0169285029 0.9804934069 2.4722273465 0 3.5685431477 2.0285752184 2.4651314458 0 6.0380515067 3.0903820384 0.8444299329 0 6.584775206 1.4237811192 0.558764739 0 6.0212557492 2.4279818581 -0.7984693839 0 1.0602129783 0.6246047285 1.8623013103 0 -0.1149694477 0.8960040872 -2.9223483729 0 -1.2078576114 1.343443311 1.1980868788 0 2.6666764957 -2.5864824616 2.758403048 0 -0.6457678611 -3.7459434805 0.4978837338 0 -4.1522806333 2.9856447429 -1.0061005672 0 -2.4388158725 -0.9044063047 -0.4151190502 0 -6.31335521 2.1793987097 -0.063261491 0 -4.5798174476 -1.7099587292 0.5344331127 Gaussian 16 28-Aug-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2749.4476122204 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 -0.0527258375 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.347707 0.000000 3.071532 11.428984 0.000000 4.599500 10.429767 2.256829 0.000000 5.037990 5.911301 6.457186 6.345108 0.000000 4.261296 9.514224 3.673900 2.951191 6.175791 0.000000 4.142002 8.628365 4.506039 4.041882 5.540130 1.361084 0.000000 6.173343 8.483923 5.666259 4.283754 6.638852 2.190144 2.257822 0.000000 3.204363 10.259034 1.408498 1.426496 5.725404 2.477940 3.334757 4.329743 0.000000 4.131822 11.738421 1.446479 2.355142 6.731740 4.708965 5.606523 6.450844 2.277670 0.000000 3.462352 10.515765 2.376503 2.398818 6.432821 1.453075 2.454782 3.604886 1.538725 3.581152 0.000000 5.105991 11.371807 2.316267 1.444106 6.968307 4.344540 5.415709 5.709482 2.325827 1.534182 3.534324 0.000000 2.778355 8.975929 2.458916 2.430501 4.190040 2.931376 3.207354 4.434150 1.537208 3.044790 2.556039 3.232445 0.000000 4.990641 13.225561 2.415935 3.637292 8.072589 5.911867 6.871568 7.741256 3.594125 1.510717 4.633558 2.576079 4.484798 0.000000 1.767613 8.900665 3.066364 3.754206 3.638968 3.680280 3.529419 5.243731 2.592080 3.815189 3.266247 4.409731 1.400205 5.071673 0.000000 4.047022 7.972354 3.602416 2.731001 3.677078 3.418937 3.602481 4.241704 2.533117 3.795205 3.513848 3.539036 1.399401 5.301726 2.386191 0.000000 2.684492 7.879605 4.409424 4.862724 2.362626 4.631104 4.161279 5.799045 3.870627 4.974507 4.513655 5.502730 2.440674 6.239919 1.391060 2.770924 0.000000 4.543718 6.804096 4.802182 4.114137 2.429092 4.425777 4.227680 4.902227 3.831606 4.957979 4.699351 4.822978 2.442956 6.429069 2.778504 1.388450 2.417091 0.000000 3.990118 6.752449 5.117190 4.994711 1.382754 4.932445 4.460661 5.632998 4.343270 5.448265 5.094564 5.664506 2.808849 6.831423 2.397468 2.392693 1.389221 1.391237 0.000000 5.540745 9.416426 4.548437 3.168143 6.779892 1.346010 2.211122 1.325192 3.285243 5.330952 2.524556 4.582037 3.770966 6.539807 4.745505 3.831420 5.578362 4.816360 5.594133 0.000000 5.390209 7.971685 5.573794 4.648290 5.860415 2.095450 1.320759 1.362210 4.278022 6.527693 3.491274 6.080868 4.083272 7.851441 4.551126 4.060104 4.962316 4.514089 4.930839 2.102797 0.000000 6.161211 4.527664 7.457889 7.017503 1.385974 6.585402 5.833708 6.593221 6.544078 7.750022 7.111387 7.772450 5.056577 9.160317 4.703023 4.300368 3.521130 2.961564 2.390948 6.985156 5.848921 0.000000 7.383669 4.026894 8.637557 8.154480 2.365535 7.925248 7.205472 7.823299 7.774721 8.788714 8.439287 8.795847 6.278932 10.165540 5.940017 5.428875 4.710417 4.043548 3.568967 8.251969 7.150483 1.391998 0.000000 6.325258 4.028139 7.554980 6.911854 2.434351 5.991677 5.104537 5.662431 6.467778 8.011346 6.767556 7.880012 5.106989 9.477143 4.892581 4.345573 3.916217 3.204315 2.909162 6.266885 4.883232 1.394186 2.423992 0.000000 8.564322 2.732908 9.761242 9.079125 3.647824 8.656150 7.871051 8.221846 8.789475 9.937729 9.343054 9.807451 7.344037 11.355274 7.101010 6.397696 5.919054 5.047379 4.750874 8.831203 7.600230 2.408043 1.392356 2.798888 0.000000 7.669173 2.732351 8.813546 7.975566 3.691282 6.924186 6.002942 6.194380 7.652765 9.252691 7.861094 8.989262 6.366547 10.739073 6.248487 5.502332 5.307082 4.397982 4.274240 7.005354 5.515084 2.406643 2.794302 1.392370 2.426702 0.000000 8.672595 1.767742 9.822863 8.983249 4.143791 8.201181 7.335366 7.483447 8.719337 10.129197 9.071955 9.878374 7.364567 11.599366 7.215077 6.411766 6.149056 5.175424 5.015344 8.261858 6.872856 2.759931 2.400015 2.402747 1.391227 1.391306 0.000000 3.964811 11.208203 2.071561 2.888874 5.998272 5.134746 5.836278 6.788313 2.678866 1.095952 4.140164 2.171049 2.857426 2.157895 3.443040 3.468135 4.396129 4.415218 4.805809 5.802668 6.743844 7.085191 8.035820 7.511539 9.239689 8.783240 9.556598 0.000000 4.302734 11.442229 2.620021 2.547426 7.477352 2.083326 3.278684 3.986988 2.141663 3.701210 1.089414 3.506633 3.473595 4.502407 4.271248 4.355811 5.561575 5.628031 6.123726 2.750072 4.149174 8.144073 9.456644 7.778300 10.340333 8.826539 10.042848 4.490285 0.000000 2.795157 10.742294 2.611598 3.340522 6.441816 2.066981 2.555437 4.227326 2.170932 4.009883 1.087065 4.318135 2.869920 4.927996 3.096050 4.039794 4.333401 5.060847 5.164857 3.336550 3.796165 7.202553 8.557802 6.887725 9.506668 8.032669 9.259410 4.480283 1.776891 0.000000 5.884552 12.277163 2.885141 2.065071 8.037383 4.774553 5.985029 6.081918 3.044952 2.191686 3.931217 1.093147 4.194241 2.661510 5.365870 4.534667 6.525059 5.850333 6.720984 4.869495 6.606428 8.807405 9.841684 8.844259 10.816549 9.911492 10.832384 3.045655 3.589423 4.749753 0.000000 5.709128 11.031543 3.208508 2.084207 6.787132 4.994969 5.967721 6.082904 3.070532 2.197377 4.387949 1.092215 3.564542 3.189034 4.759716 3.485805 5.649157 4.611363 5.579262 5.092146 6.499422 7.533395 8.430979 7.737863 9.417054 8.795600 9.566089 2.373157 4.474112 5.194558 1.787833 0.000000 5.895915 13.582297 3.363106 4.165891 8.491979 6.729215 7.711691 8.414678 4.381895 2.143390 5.540658 2.856043 5.148674 1.093726 5.802891 5.756109 6.861786 6.819827 7.310012 7.231876 8.611559 9.563393 10.468304 9.964665 11.653889 11.199083 11.971942 2.508217 5.400777 5.928030 2.853778 3.138882 0.000000 5.426220 13.801296 2.660301 3.744337 8.822009 5.843173 6.919627 7.675359 3.792816 2.153150 4.531150 2.816902 4.963852 1.093366 5.632611 5.830036 6.901296 7.063763 7.524261 6.402784 7.881204 9.854853 10.926142 10.044958 12.071413 11.275495 12.214381 3.066685 4.150326 4.854774 2.513163 3.619070 1.777096 0.000000 4.669730 13.527131 2.700585 4.406514 8.110148 6.360121 7.183987 8.321573 4.041801 2.153086 5.009224 3.510894 4.762623 1.092575 5.051546 5.728070 6.173222 6.743464 6.930462 7.155977 8.270952 9.293933 10.291749 9.687677 11.542783 11.004087 11.849810 2.480146 4.978430 5.074861 3.715017 4.102001 1.771489 1.779904 0.000000 4.911576 8.262072 3.824812 2.304033 4.559114 3.466992 3.926457 4.001797 2.690544 3.815141 3.655853 3.126924 2.136302 5.299039 3.365543 1.081421 3.852336 2.136828 3.372231 3.521226 4.175107 5.002926 6.039732 4.940866 6.883706 5.935870 6.821955 3.656896 4.296088 4.416915 4.019237 2.937049 5.647566 5.732249 5.911329 0.000000 2.802345 8.090951 5.121572 5.847170 2.568833 5.424934 4.812013 6.622090 4.748678 5.749901 5.264984 6.439624 3.422677 6.890983 2.159413 3.852932 1.082077 3.393053 2.142449 6.456950 5.649407 3.754521 4.837555 4.243829 6.062348 5.599994 6.365685 5.142358 6.311213 4.894562 7.446137 6.623890 7.540794 7.568572 6.671662 4.934327 0.000000 5.626168 6.136528 5.705479 4.710989 2.689181 5.109369 4.914435 5.180865 4.685306 5.714707 5.540455 5.377002 3.421167 7.182210 3.861207 2.152948 3.398692 1.082705 2.153173 5.255469 4.940800 2.785905 3.628885 3.021214 4.466634 3.981457 4.596599 5.161946 6.408434 6.002051 6.364207 4.988869 7.461908 7.819227 7.577766 2.470234 4.286326 0.000000 6.124285 10.161281 4.575135 2.924737 7.506379 2.131803 3.237222 2.154897 3.440208 5.169429 2.849904 4.201453 4.213872 6.265345 5.354775 4.239557 6.288306 5.358984 6.276112 1.078376 3.160696 7.748353 8.965927 7.106366 9.556221 7.830864 9.030314 5.767820 2.712349 3.816422 4.281226 4.711489 6.874318 6.022634 7.003527 3.700649 7.220540 5.735060 0.000000 5.926901 7.283645 6.498103 5.642068 5.812077 3.136601 2.101232 2.155422 5.216854 7.456538 4.478503 7.058586 4.808296 8.809080 5.074558 4.677562 5.226725 4.841562 5.101364 3.144940 1.079522 5.602843 6.855527 4.472047 7.159874 4.920584 6.303319 7.581201 5.184350 4.647296 7.635664 7.414550 9.567073 8.888786 9.178621 4.886072 5.790286 5.167987 4.174516 0.000000 7.534593 4.890171 8.791597 8.458012 2.567526 8.515556 7.877246 8.605615 8.068026 8.824769 8.875581 8.940591 6.554648 10.125140 6.148019 5.759791 4.887737 4.387689 3.828419 8.912195 7.947833 2.144209 1.083367 3.399357 2.157458 3.877544 3.389578 7.975607 9.887471 8.972319 10.009685 8.519187 10.357524 10.962326 10.190924 6.400963 4.933405 4.028014 9.576965 7.737692 0.000000 5.593353 4.881726 6.820059 6.213761 2.694553 5.002748 4.047436 4.749807 5.687827 7.418372 5.828138 7.290696 4.418089 8.882883 4.228841 3.818604 3.449773 2.933163 2.683992 5.342389 3.866431 2.156282 3.405290 1.082848 3.881716 2.149416 3.386349 7.031711 6.838984 5.918923 8.214484 7.279189 9.455267 9.369851 9.100801 4.446091 3.863669 3.028287 6.242329 3.481800 4.291587 0.000000 9.512671 2.873449 10.691506 10.003400 4.515390 9.707650 8.946886 9.248601 9.756651 10.788344 10.371557 10.659129 8.303182 12.179656 8.056573 7.327009 6.847700 5.965151 5.679501 9.857454 8.664801 3.391845 2.151836 3.881616 1.082737 3.407006 2.154478 10.041293 11.362471 10.545854 11.672249 10.201345 12.418174 12.935209 12.359003 7.777833 6.945608 5.325028 10.550658 8.218644 2.491831 4.964445 0.000000 8.046322 2.871950 9.119413 8.172299 4.577793 6.816084 5.842846 5.812748 7.881708 9.651856 7.901251 9.297632 6.725338 11.148591 6.690071 5.903310 5.892498 4.974711 4.964653 6.781130 5.161712 3.390342 3.877066 2.149924 3.406811 1.082777 2.154256 9.290281 8.817119 8.088733 10.153379 9.170606 11.656694 11.596079 11.457833 6.246868 6.218943 4.597153 7.630597 4.429821 4.960315 2.476783 4.299941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002630 0.0828775 0.0750710 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= 1.16D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.25D-07 NBFU= 1216 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= 1346 1346 1346 1346 1346 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97941507897 -2045.06272252517 -0.083307446202 -2045.06263809903 0.000084426141 -2045.06324972780 -0.000611628776 -2045.06330547594 -0.000055748132 -2045.06331321340 -0.000007737466 -2045.06331398622 -0.000000772821 -2045.06331403249 -0.000000046268 -2045.06331404074 -0.000000008255 -2045.06331404142 -0.000000000675 -2045.06331404127 0.000000000153 -2045.06331404143 -0.000000000161 -2045.06331404 12 2.037770604028e+03 -1.030734016540e+04 3.475115398599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602163334 LenY= 6600246494 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. PT78508S Sat Aug 28 11:32:57 2021 GINC-DUBNIO PAULAPLA 28-Aug-2021 0 Single Point difenoconazole_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.063314 RMSD=4.248e-09 Dipole=1.8975692,1.8447678,0.6934507 Quadrupole=5.2651297,0.8834913,-6.1486209,0.8597309,12.1807571,6.294988 PG=C01 [X(C19H17Cl2N3O3)] 0 2.5440638667 0.0226909587 -2.7809156799 0 -7.0910954962 -0.3864654798 0.9702625852 0 4.2391049404 0.4719086428 -0.2591405293 0 3.2982367072 0.0874930284 1.7558698348 0 -2.0262955493 1.58819501 -1.351805286 0 2.1962383537 -2.4320595517 0.6848973458 0 1.1299188601 -2.7848744649 -0.0838891797 0 0.7774709866 -3.3617663421 2.070348156 0 3.1474450556 -0.1670885693 0.3603984803 0 4.4505066303 1.6971825554 0.4799902611 0 3.3112453596 -1.6802890227 0.134418334 0 4.1206406159 1.2639276102 1.9142817452 0 1.786483298 0.3542427897 -0.1284824736 0 5.862139349 2.1860078398 0.2550248999 0 1.4257279229 0.44382542 -1.4784466339 0 0.8067941801 0.6891852505 0.8129775848 0 0.1533098228 0.8417983302 -1.8754582516 0 -0.4703035794 1.0921632254 0.4463411865 0 -0.7906889846 1.1563083983 -0.9059818998 0 1.9622428367 -2.7775878621 1.9645848682 0 0.3108937322 -3.3404593306 0.7907124822 0 -3.1761726412 1.0927569547 -0.7574586074 0 -4.2591120402 1.9625621596 -0.6661408629 0 -3.2827504915 -0.2309282431 -0.3328948172 0 -5.466086367 1.509656867 -0.1400757279 0 -4.4861781604 -0.6840295694 0.2011056193 0 -5.5642739661 0.1907543894 0.2916277419 0 3.7226546199 2.4393834779 0.1328874456 0 4.2322446413 -1.9947787541 0.6239893625 0 3.3732595829 -1.8993045561 -0.9285472122 0 5.0169285029 0.9804934069 2.4722273465 0 3.5685431477 2.0285752184 2.4651314458 0 6.0380515067 3.0903820384 0.8444299329 0 6.584775206 1.4237811192 0.558764739 0 6.0212557492 2.4279818581 -0.7984693839 0 1.0602129783 0.6246047285 1.8623013103 0 -0.1149694477 0.8960040872 -2.9223483729 0 -1.2078576114 1.343443311 1.1980868788 0 2.6666764957 -2.5864824616 2.758403048 0 -0.6457678611 -3.7459434805 0.4978837338 0 -4.1522806333 2.9856447429 -1.0061005672 0 -2.4388158725 -0.9044063047 -0.4151190502 0 -6.31335521 2.1793987097 -0.063261491 0 -4.5798174476 -1.7099587292 0.5344331127