Gaussian 16 GINC-DUBNIO PAULAPLA Optimization triadimenol_RR CONF6 octanol EM64L-G16RevC.01 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622355/Gau-116954.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622355/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF6/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimenol_RR CONF6 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7331 1.4044 0.9633 1.4009 1.359 1.3373 1.4516 1.3405 1.3067 1.31 1.3486 1.5455 1.5328 1.5302 1.5303 1.5434 1.0956 1.0925 1.0908 1.0915 1.0926 1.0917 1.0893 1.0938 1.0914 1.0913 1.0926 1.0778 1.3898 1.3928 1.0789 1.3893 1.0811 1.382 1.0826 1.3822 1.0815 1.3877 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.9241 120.2524 121.1409 109.7566 129.0455 102.7977 102.9433 107.722 113.5191 109.3084 108.8179 108.0943 109.235 113.7254 110.0217 105.9418 115.7074 105.9201 104.5239 109.0821 105.8335 111.4724 113.685 106.1926 110.6599 112.6748 110.0001 111.7571 107.0349 107.6973 107.4241 109.5767 112.7736 113.2257 106.9859 106.2102 107.6811 113.1382 110.0847 111.7031 106.5505 107.7198 107.3482 109.7775 123.894 126.3147 124.9639 115.2653 119.7689 114.7164 121.8399 123.4424 119.7007 122.5746 117.724 120.4291 119.72 119.8501 120.1025 119.1824 120.7148 119.5199 119.7221 120.7581 119.8271 119.6947 120.4782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -40.7317 90.9086 -156.6536 -71.5838 165.737 45.3631 -0.2237 -179.7211 -178.406 -0.9159 129.9459 -112.2139 9.6948 -47.0122 70.828 -167.2633 0.698 -178.0231 177.9318 -0.7893 0.8644 -179.5441 -0.1539 178.5287 -0.4662 179.9497 -52.4447 178.7517 63.4899 68.1118 -60.6918 -175.9536 -169.6674 61.529 -53.7328 66.0474 -174.6162 -55.3832 -57.4221 61.9143 -178.8527 -175.9444 -56.6079 62.6251 -172.9142 68.0358 -54.553 -52.9781 -172.0282 65.3831 64.8243 -54.2257 -176.8145 -67.8308 173.0854 53.9262 175.1815 56.0978 -63.0615 56.9254 -62.1583 178.6825 72.4124 -47.2888 -166.6852 -156.9925 83.3063 -36.0901 -40.9398 -160.6409 79.9626 -179.1882 1.1143 0.2883 -179.4092 179.2059 -0.4716 -0.3196 -179.9972 -0.097 -179.8904 179.615 -0.1784 0.1562 -179.798 179.8333 -0.1208 -179.992 -0.067 -0.2018 179.7232 179.9628 0.0376 -0.0836 179.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1727.8034893138 38 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= 556 RedAO= T EigKep= 1.03D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.08D-07 NBFU= 555 Berny optimization. local minimum Step number 67 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00182 0.00321 0.00401 0.00407 0.00575 0.00907 0.00936 0.01161 0.01711 0.02172 0.02220 0.02255 0.02261 0.02275 0.02280 0.02299 0.02302 0.02449 0.02494 0.02656 0.04280 0.04595 0.04808 0.04866 0.05082 0.05354 0.05409 0.05461 0.05578 0.05622 0.05702 0.05928 0.06438 0.06738 0.07267 0.07928 0.08813 0.12874 0.13897 0.14507 0.14752 0.15269 0.15443 0.15840 0.15901 0.15964 0.15983 0.16000 0.16014 0.16041 0.16087 0.16169 0.16178 0.16385 0.17207 0.18266 0.18886 0.21070 0.22015 0.22932 0.23653 0.24000 0.24448 0.24956 0.25079 0.25458 0.28071 0.29209 0.29664 0.29760 0.30596 0.31867 0.33799 0.34015 0.34355 0.34513 0.34524 0.34541 0.34647 0.34670 0.34839 0.34884 0.35046 0.35602 0.35696 0.35815 0.35820 0.36157 0.36283 0.36552 0.38941 0.40937 0.43268 0.43575 0.44771 0.46838 0.47622 0.47878 0.48330 0.49084 0.49881 0.52141 0.54672 0.55117 0.55869 0.59228 0.62042 -7.06607921e-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 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 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 3.34229 2.69651 1.82359 2.67774 2.60322 2.57246 2.76525 2.54787 2.49487 2.50288 2.57507 2.94288 2.91341 2.91169 2.90880 2.91834 2.06682 2.05846 2.06517 2.06697 2.06873 2.06707 2.06034 2.06915 2.06541 2.06678 2.06928 2.03692 2.63643 2.64090 2.03972 2.63858 2.04252 2.62399 2.04758 2.62205 2.04624 2.63259 2.04610 1.91512 2.09807 2.11376 1.91419 2.25517 1.79217 1.80024 1.86487 1.97097 1.92133 1.89686 1.89931 1.90878 1.97365 1.92532 1.83525 2.03520 1.86887 1.80515 1.91147 1.84421 1.93908 1.99838 1.85450 1.91770 1.94569 1.92187 1.93864 1.88527 1.88598 1.88436 1.90379 1.96657 1.96081 1.87491 1.85798 1.89473 1.95583 1.91340 1.94454 1.87471 1.89308 1.87939 1.91809 2.14405 2.22093 2.18120 2.00309 2.09888 2.00003 2.12709 2.15606 2.08548 2.12855 2.06914 2.09898 2.07894 2.10526 2.08953 2.08893 2.10471 2.07916 2.09868 2.10535 2.08594 2.08292 2.11432 -0.75822 1.55612 -2.79146 -1.21043 2.91198 0.83288 -0.03188 3.11370 -3.14072 -0.01037 2.28183 -1.93404 0.18600 -0.84611 1.22121 -2.94193 0.00911 -3.11751 3.13828 0.01166 0.00854 -3.13882 -0.00358 3.12221 -0.00336 -3.13908 -1.12665 2.89704 0.88661 0.95797 -1.30153 2.97122 3.09683 0.83733 -1.17310 1.03217 3.12438 -1.07226 -1.09970 0.99251 3.07905 3.10625 -1.08472 1.00182 -3.09039 1.11230 -1.03457 -1.02435 -3.10484 1.03148 1.04693 -1.03356 3.10276 -1.25319 2.95013 0.87154 2.99167 0.91180 -1.16679 0.92191 -1.15796 3.04663 1.02526 -1.07972 3.11848 -2.97559 1.20261 -0.88238 -0.92984 -3.03483 1.16337 -3.13057 0.01839 0.00684 -3.12739 3.13098 -0.00783 -0.00684 3.13755 -0.00343 -3.14006 3.13105 -0.00558 0.00334 -3.13961 -3.14109 -0.00085 -3.13830 -0.00002 -0.00171 3.13656 3.13836 0.00008 -0.00187 -3.14015 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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0.00012 0.00002 0.00006 0.00010 0.00000 0.00014 0.00009 0.00003 -0.00000 -0.00007 -0.00003 0.00013 0.00012 0.00017 0.00012 0.00028 -0.00007 -0.00011 -0.00002 -0.00004 -0.00007 -0.00012 0.00002 -0.00007 -0.00010 -0.00004 -0.00008 -0.00001 -0.00008 -0.00003 -0.00003 -0.00010 -0.00004 -0.00006 -0.00003 -0.00014 -0.00002 -0.00013 -0.00001 -0.00056 -0.00017 -0.00024 -0.00003 0.00027 -0.00006 0.00000 -0.00007 -0.00010 0.00003 -0.00018 -0.00014 0.00044 -0.00049 0.00027 0.00003 0.00003 0.00009 0.00013 0.00029 0.00018 -0.00023 -0.00004 -0.00027 0.00005 -0.00005 -0.00009 0.00005 0.00001 0.00002 0.00006 0.00009 -0.00006 -0.00033 0.00023 0.00014 -0.00003 0.00028 -0.00010 -0.00031 0.00003 -0.00001 0.00010 0.00003 -0.00007 0.00003 -0.00001 -0.00004 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00007 0.00009 -0.00004 -0.00002 0.00007 -0.00005 0.00007 -0.00002 -0.00006 0.00014 -0.00009 -0.00007 -0.00005 0.00012 -0.00150 -0.00165 -0.00137 -0.00108 -0.00131 -0.00136 0.00428 0.00418 -0.00017 0.00010 0.00205 0.00247 0.00232 0.00172 0.00214 0.00199 -0.00049 0.00028 -0.00019 0.00057 0.00031 -0.00004 0.00063 -0.00018 -0.00060 -0.00024 0.00025 0.00032 0.00008 -0.00007 -0.00001 -0.00025 0.00045 0.00051 0.00028 -0.00055 -0.00063 -0.00057 -0.00028 -0.00036 -0.00031 -0.00063 -0.00071 -0.00066 0.00048 0.00017 0.00051 0.00021 -0.00010 0.00024 0.00019 -0.00012 0.00022 -0.00047 -0.00063 -0.00050 -0.00031 -0.00047 -0.00034 -0.00027 -0.00043 -0.00030 -0.00044 -0.00091 -0.00058 -0.00086 -0.00133 -0.00100 -0.00065 -0.00112 -0.00079 -0.00016 -0.00019 -0.00005 -0.00008 0.00015 0.00032 0.00005 0.00022 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00015 -0.00018 -0.00002 0.00004 0.00003 0.00009 0.00008 -0.00004 -0.00003 -0.00020 -0.00020 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00007 0.00008 -0.00019 -0.00016 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00002 0.00003 0.00004 0.00002 0.00003 0.00006 0.00003 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 3.34229 2.69651 1.82359 2.67776 2.60322 2.57247 2.76524 2.54787 2.49487 2.50287 2.57508 2.94288 2.91341 2.91170 2.90881 2.91834 2.06682 2.05845 2.06516 2.06697 2.06873 2.06707 2.06034 2.06915 2.06541 2.06678 2.06928 2.03692 2.63644 2.64090 2.03971 2.63858 2.04252 2.62399 2.04758 2.62205 2.04624 2.63259 2.04610 1.91511 2.09806 2.11376 1.91419 2.25517 1.79217 1.80023 1.86487 1.97097 1.92130 1.89686 1.89931 1.90881 1.97364 1.92534 1.83524 2.03520 1.86888 1.80514 1.91148 1.84420 1.93908 1.99839 1.85449 1.91770 1.94569 1.92186 1.93865 1.88527 1.88598 1.88436 1.90380 1.96657 1.96080 1.87491 1.85798 1.89474 1.95582 1.91341 1.94453 1.87472 1.89308 1.87940 1.91810 2.14405 2.22093 2.18120 2.00309 2.09888 2.00003 2.12709 2.15605 2.08548 2.12854 2.06914 2.09898 2.07893 2.10526 2.08953 2.08894 2.10471 2.07916 2.09868 2.10535 2.08594 2.08292 2.11432 -0.75823 1.55612 -2.79147 -1.21035 2.91205 0.83296 -0.03207 3.11354 -3.14077 -0.01039 2.28180 -1.93407 0.18598 -0.84617 1.22116 -2.94199 0.00912 -3.11750 3.13832 0.01170 0.00856 -3.13881 -0.00357 3.12222 -0.00338 -3.13908 -1.12660 2.89706 0.88664 0.95801 -1.30151 2.97125 3.09689 0.83737 -1.17306 1.03218 3.12439 -1.07225 -1.09969 0.99252 3.07906 3.10623 -1.08474 1.00180 -3.09033 1.11235 -1.03451 -1.02429 -3.10478 1.03154 1.04701 -1.03349 3.10283 -1.25323 2.95008 0.87148 2.99164 0.91176 -1.16683 0.92187 -1.15801 3.04658 1.02531 -1.07969 3.11851 -2.97554 1.20265 -0.88234 -0.92979 -3.03478 1.16341 -3.13055 0.01841 0.00683 -3.12740 3.13096 -0.00784 -0.00683 3.13755 -0.00342 -3.14005 3.13106 -0.00557 0.00334 -3.13961 -3.14109 -0.00086 -3.13830 -0.00002 -0.00171 3.13657 3.13835 0.00007 -0.00187 -3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000356 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.509629e-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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4269 0.965 1.417 1.3776 1.3613 1.4633 1.3483 1.3202 1.3245 1.3627 1.5573 1.5417 1.5408 1.5393 1.5443 1.0937 1.0893 1.0928 1.0938 1.0947 1.0938 1.0903 1.0949 1.093 1.0937 1.095 1.0779 1.3951 1.3975 1.0794 1.3963 1.0809 1.3886 1.0835 1.3875 1.0828 1.3931 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 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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.7281 120.2108 121.1095 109.6751 129.2116 102.6837 103.1459 106.8491 112.928 110.084 108.6823 108.8224 109.3652 113.0817 110.3126 105.152 116.6086 107.0784 103.4276 109.5194 105.6654 111.1013 114.4986 106.255 109.8759 111.4797 110.1149 111.0762 108.0179 108.0589 107.9658 109.0793 112.676 112.3463 107.4244 106.4546 108.5603 112.0609 109.6297 111.4139 107.413 108.4656 107.6812 109.8987 122.8449 127.2501 124.9737 114.7687 120.2572 114.5931 121.8731 123.5329 119.489 121.9567 118.553 120.2629 119.1143 120.6226 119.7211 119.6871 120.5912 119.1271 120.2453 120.6276 119.5153 119.3428 121.1416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -43.4428 89.1592 -159.9387 -69.3524 166.8443 47.7206 -1.8265 178.4017 -179.9502 -0.5942 130.739 -110.8123 10.6571 -48.4785 69.9703 -168.5603 0.5217 -178.6202 179.8102 0.6683 0.4891 -179.8412 -0.205 178.8892 -0.1924 -179.8559 -64.5521 165.9882 50.7988 54.8874 -74.5723 170.2383 177.4352 47.9755 -67.2139 59.139 179.014 -61.4361 -63.0082 56.8668 176.4167 177.975 -62.15 57.3999 -177.0665 63.7301 -59.2762 -58.6908 -177.8941 59.0995 59.9849 -59.2184 177.7752 -71.8023 169.03 49.9356 171.4099 52.2422 -66.8522 52.8213 -66.3464 174.5592 58.7433 -61.8634 178.6755 -170.489 68.9043 -50.5568 -53.276 -173.8827 66.6561 -179.3682 1.0538 0.3919 -179.1861 179.3917 -0.4484 -0.3917 179.7682 -0.1963 -179.912 179.396 -0.3197 0.1912 -179.8866 -179.9711 -0.049 -179.8112 -0.0012 -0.0981 179.7118 179.8146 0.0044 -0.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449344978 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.679434 0.000000 5.859174 2.876435 0.000000 6.926766 2.815491 2.323632 0.000000 7.146373 3.960319 3.431402 1.337256 0.000000 7.661367 4.098489 4.106142 2.168335 2.236035 0.000000 9.213697 2.471301 3.734923 3.331274 3.846796 5.088392 0.000000 8.108662 1.404388 2.350421 2.507840 3.487976 4.377662 1.545464 0.000000 6.745097 2.416334 1.400893 1.451602 2.429635 3.584535 2.615329 1.543413 0.000000 10.475220 2.852675 4.798366 4.636072 5.266056 6.193684 1.532756 2.485948 3.913558 0.000000 9.697296 3.111458 4.495369 3.213622 3.295506 4.503857 1.530152 2.572390 3.158496 2.490731 0.000000 8.975249 3.773397 4.104430 4.051781 4.330484 6.027857 1.530314 2.508852 3.083580 2.479557 2.495212 0.000000 7.246214 2.957082 2.922629 1.340534 2.190250 1.310036 4.229191 3.258606 2.521071 5.296740 4.010053 5.204422 0.000000 4.504268 4.204322 1.358967 2.965917 3.764481 4.468528 4.895505 3.639347 2.393234 6.067605 5.536612 5.012685 3.511544 0.000000 7.570607 4.521401 4.268595 2.066374 1.306717 1.348583 4.826219 4.408891 3.461857 6.112858 4.064441 5.515836 2.079976 4.528530 0.000000 3.996110 5.075559 2.437846 3.102510 3.390882 4.452725 5.319417 4.341270 2.862091 6.681141 5.702214 5.231176 3.825302 1.389821 4.169402 0.000000 3.987746 5.003876 2.324303 4.204473 5.083454 5.445508 6.009160 4.637197 3.629143 7.013536 6.783468 6.137710 4.476053 1.392799 5.708325 2.407009 0.000000 2.701307 6.413207 3.680540 4.395341 4.528042 5.421022 6.685206 5.712529 4.249228 8.045010 7.048732 6.486114 4.962632 2.403141 5.134623 1.389287 2.769707 0.000000 2.704090 6.353268 3.605921 5.229723 5.901099 6.260571 7.242035 5.937244 4.797357 8.318598 7.944650 7.233396 5.478263 2.408223 6.445357 2.782836 1.381991 2.404538 0.000000 1.733109 6.953009 4.126562 5.301081 5.663267 6.244243 7.526655 6.383292 5.039175 8.767857 8.053003 7.377764 5.678418 2.771160 6.192763 2.401409 2.392785 1.382189 1.387682 0.000000 8.004760 2.004490 2.371393 3.364330 4.385260 5.300774 2.125514 1.095641 2.104927 2.686348 3.473142 2.632020 4.097972 3.617728 5.367388 4.499171 4.397063 5.792302 5.710379 6.297301 0.000000 6.590314 3.349364 2.068015 2.045813 2.456680 4.173899 2.727570 2.183043 1.092549 4.171192 3.221053 2.650167 3.328591 2.629111 3.702662 2.664774 3.953386 3.996420 4.947722 4.957945 2.578400 0.000000 10.907306 2.610791 5.092798 4.745401 5.450223 5.991347 2.197348 2.802051 4.260648 1.090828 2.743711 3.456562 5.140869 6.421122 6.096939 7.113729 7.317022 8.495571 8.661880 9.179139 3.157810 4.732898 0.000000 11.278485 3.896829 5.741189 5.414209 5.846325 6.925677 2.164543 3.445826 4.752157 1.091538 2.740320 2.682659 6.145946 6.955522 6.703153 7.445264 7.959777 8.794732 9.229551 9.595666 3.652348 4.832713 1.754706 0.000000 10.399860 3.098115 4.784060 5.131865 5.909165 6.827385 2.187387 2.701670 4.168319 1.092607 3.460893 2.758810 5.793343 6.043207 6.822520 6.799486 6.827648 8.118621 8.137945 8.705941 2.444772 4.437937 1.763040 1.760536 0.000000 10.631624 4.040487 5.517101 4.272806 4.193309 5.449502 2.157002 3.503234 4.181614 2.660755 1.091714 2.764372 5.062582 6.542283 4.916265 6.645254 7.796870 7.965412 8.944127 9.011766 4.270382 4.103811 2.968377 2.453963 3.689947 0.000000 9.068098 3.622517 4.346480 2.772884 2.474889 4.046404 2.195071 2.923963 2.946686 3.461771 1.089300 2.726073 3.728084 5.176581 3.332361 5.094177 6.511382 6.377750 7.554194 7.490215 3.857263 2.789753 3.790216 3.710298 4.335341 1.753064 0.000000 10.028454 2.848163 4.707624 3.203783 3.399998 4.038804 2.204029 2.830810 3.466688 2.816334 1.093781 3.475272 3.635860 5.804991 3.847969 6.068212 6.990478 7.420662 8.187764 8.368944 3.831875 3.814639 2.626914 3.189733 3.816128 1.747825 1.762575 0.000000 8.253310 4.195394 3.906017 3.705971 3.750154 5.698770 2.201238 2.851589 2.842910 3.460354 2.753098 1.091351 4.986396 4.574039 5.011133 4.528028 5.793803 5.716248 6.759980 6.720252 3.090886 2.075785 4.343733 3.684799 3.791580 3.126291 2.531818 3.766656 0.000000 9.937285 4.597799 5.189659 4.939295 5.047106 6.786370 2.163310 3.461728 4.114394 2.679025 2.749331 1.091333 6.072140 6.080938 6.183095 6.212780 7.218697 7.434187 8.289149 8.377749 3.610716 3.639243 3.683531 2.418063 3.054371 2.568874 3.059990 3.775564 1.749460 0.000000 8.807771 3.992209 4.047462 4.580970 5.049249 6.665506 2.184530 2.719181 3.357085 2.760999 3.463543 1.092576 5.699861 4.924100 6.264051 5.303475 5.874413 6.494098 6.964755 7.229116 2.377538 2.970902 3.787802 3.064968 2.590520 3.769934 3.745456 4.345229 1.763689 1.759489 0.000000 9.241906 0.963319 3.562066 2.827730 3.780634 3.751245 2.534491 1.955081 2.842058 2.886640 2.692496 3.999688 2.828877 4.824560 4.170505 5.531088 5.726099 6.881197 7.035192 7.529998 2.795994 3.705591 2.426846 3.803934 3.422339 3.584706 3.260852 2.136720 4.404486 4.686572 4.437101 0.000000 7.382827 2.678652 2.875961 2.137748 3.219312 2.133088 4.526445 3.330513 2.865476 5.374074 4.554935 5.606908 1.077758 3.573842 3.134934 4.223978 4.265269 5.320194 5.351577 5.800180 4.005223 3.854412 5.104391 6.325888 5.730873 5.616523 4.483767 4.096345 5.539745 6.522618 5.953684 2.708955 0.000000 8.046496 5.533671 5.285259 3.106235 2.087789 2.141546 5.625041 5.384739 4.446253 6.913557 4.674624 6.220836 3.121142 5.431948 1.078855 4.878850 6.608302 5.684445 7.221835 6.810716 6.359049 4.535382 6.903894 7.395614 7.692800 5.375650 3.845334 4.472643 5.640453 6.775525 7.044005 5.106714 4.145967 0.000000 4.821656 4.971853 2.758174 2.666392 2.593181 4.076967 4.849550 4.128013 2.618253 6.312356 5.018663 4.713611 3.611857 2.172159 3.501358 1.081094 3.404135 2.120456 3.863172 3.364359 4.476143 2.172213 6.776014 6.975198 6.576663 5.902273 4.280159 5.447667 3.893558 5.611095 4.978421 5.280822 4.253674 4.121332 0.000000 4.842079 4.786050 2.526108 4.604221 5.664802 5.824969 6.074527 4.615794 3.926659 6.874465 6.980483 6.331771 4.733847 2.146387 6.259736 3.386742 1.082600 3.852304 2.138055 3.375107 4.234079 4.432756 7.099127 7.875533 6.573693 7.993312 6.871659 7.112917 6.169165 7.416774 5.970819 5.590436 4.290877 7.230316 4.303842 0.000000 2.854856 7.175465 4.566192 4.903627 4.742959 5.774840 7.218797 6.408238 4.905576 8.651214 7.427171 6.918877 5.522642 3.378774 5.291508 2.136596 3.851191 1.081517 3.388227 2.146432 6.573018 4.495689 9.137565 9.319554 8.804424 8.277490 6.637427 7.843529 6.034773 7.782760 7.019013 7.556099 6.027988 5.650976 2.419599 4.933785 0.000000 2.858002 7.081315 4.459647 6.195641 6.931729 7.132728 8.120663 6.763389 5.737208 9.101294 8.895470 8.132868 6.334952 3.385812 7.422656 3.864335 2.135803 3.387660 1.081518 2.151838 6.444152 5.948407 9.412780 10.041539 8.836269 9.901435 8.561173 9.104687 7.721903 9.194010 7.781195 7.806675 6.080236 8.206576 4.944678 2.457046 4.287096 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5926706 0.1603185 0.1452234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.618488 0.000000 5.912674 2.761345 0.000000 6.963389 2.981104 2.352612 0.000000 7.208098 4.183979 3.484830 1.361288 0.000000 7.706839 4.330922 4.169326 2.188067 2.257717 0.000000 9.388335 2.490724 3.799351 3.239097 3.755081 4.898060 0.000000 8.178174 1.426931 2.361056 2.529891 3.518037 4.411354 1.557306 0.000000 6.812058 2.439469 1.417001 1.463306 2.460241 3.616834 2.639029 1.544320 0.000000 10.543250 2.967796 4.805889 4.663438 5.285852 6.232715 1.541709 2.488753 3.912135 0.000000 10.011058 2.995999 4.574955 3.219411 3.476561 4.224418 1.540802 2.582410 3.316024 2.504548 0.000000 9.209841 3.821314 4.240592 3.688240 3.784239 5.508852 1.539270 2.537890 3.006460 2.505498 2.513221 0.000000 7.276475 3.135348 2.967235 1.348275 2.215141 1.324466 4.068524 3.286147 2.540402 5.336456 3.730955 4.826624 0.000000 4.539633 4.114804 1.377566 2.986101 3.812482 4.520864 4.998957 3.669092 2.422812 6.093375 5.712023 5.172161 3.542644 0.000000 7.631515 4.778993 4.335704 2.094117 1.320228 1.362670 4.673067 4.445780 3.500102 6.144255 4.028023 4.915078 2.105237 4.587764 0.000000 4.034983 5.056716 2.459140 3.114329 3.428009 4.492333 5.427266 4.371223 2.891663 6.704249 6.008474 5.279249 3.844876 1.395140 4.216883 0.000000 4.025757 4.841915 2.337479 4.221573 5.132198 5.492613 6.120186 4.665895 3.657541 7.041895 6.886890 6.404164 4.499629 1.397502 5.766140 2.421628 0.000000 2.733394 6.382515 3.707282 4.407142 4.563692 5.452684 6.813229 5.750682 4.285771 8.077594 7.378826 6.578548 4.976169 2.411191 5.176565 1.396278 2.786668 0.000000 2.735644 6.209998 3.627083 5.246942 5.950176 6.301208 7.373371 5.974480 4.833930 8.355550 8.106304 7.508294 5.496259 2.415993 6.500188 2.800297 1.388558 2.421834 0.000000 1.768665 6.858309 4.144585 5.308019 5.699266 6.271180 7.657335 6.416231 5.070643 8.798467 8.305924 7.569178 5.684666 2.770969 6.233636 2.407455 2.398329 1.387528 1.393107 0.000000 8.107140 2.012012 2.452305 3.392077 4.365742 5.386169 2.149845 1.093714 2.089399 2.593753 3.489320 2.793986 4.201304 3.694663 5.394043 4.516631 4.522778 5.825671 5.827288 6.366495 0.000000 6.678429 3.374798 2.075051 2.054301 2.482937 4.205261 2.828278 2.171479 1.089289 4.145493 3.636693 2.594107 3.345715 2.661550 3.739519 2.707542 3.989533 4.051186 4.998642 5.008206 2.453662 0.000000 10.853749 2.634645 4.970464 4.889671 5.680364 6.240717 2.192041 2.725501 4.245470 1.092839 2.783625 3.473410 5.304776 6.328565 6.382002 7.095657 7.153130 8.472880 8.516349 9.088900 2.902469 4.718818 0.000000 11.437159 3.959067 5.788920 5.380035 5.798581 6.814237 2.175572 3.457008 4.769820 1.093796 2.713207 2.758490 6.066719 7.039083 6.612335 7.530772 8.054512 8.901823 9.344490 9.707975 3.623841 4.879235 1.769226 0.000000 10.387112 3.356542 4.810323 5.135913 5.817329 6.920772 2.188411 2.739644 4.112993 1.094724 3.471277 2.734435 5.917458 6.041992 6.804392 6.708985 6.890574 8.030436 8.178524 8.670195 2.381927 4.227405 1.770437 1.770165 0.000000 10.938504 3.985702 5.591154 4.203003 4.230109 5.077862 2.161575 3.516037 4.288605 2.712031 1.093846 2.734542 4.742141 6.703211 4.740337 6.910138 7.910411 8.263893 9.112759 9.254301 4.289565 4.439975 3.105555 2.460566 3.708145 0.000000 9.447719 3.392352 4.413868 2.591424 2.546715 3.385864 2.204104 2.895793 3.091729 3.479716 1.090287 2.781019 3.123959 5.371872 3.007903 5.468803 6.623531 6.785968 7.743559 7.799369 3.899858 3.346642 3.801433 3.723686 4.346472 1.760531 0.000000 10.379863 2.715513 4.798347 3.532343 4.018542 4.186908 2.203601 2.858598 3.735190 2.765247 1.094946 3.487424 3.666150 6.008966 4.327065 6.474094 7.057728 7.842121 8.326272 8.656587 3.791172 4.307266 2.596562 3.054495 3.794131 1.753259 1.774152 0.000000 8.651307 4.193194 4.134222 3.201325 2.969582 4.934033 2.197204 2.900507 2.811981 3.473817 2.722957 1.092969 4.426688 4.860252 4.139798 4.708443 6.192732 5.956440 7.185113 7.070053 3.336614 2.205463 4.343159 3.724842 3.782344 3.015741 2.541334 3.761773 0.000000 10.228699 4.637030 5.327151 4.624265 4.561700 6.258849 2.167168 3.481294 4.075786 2.670087 2.795966 1.093692 5.698359 6.261629 5.596837 6.313437 7.495981 7.584913 8.590887 8.615909 3.714832 3.658622 3.703042 2.468384 2.957560 2.568594 3.184789 3.787451 1.762439 0.000000 8.866428 4.083143 4.111214 4.146535 4.373357 6.169184 2.190706 2.716422 3.131144 2.817004 3.479227 1.095016 5.352205 4.958258 5.606444 5.119239 6.092389 6.353040 7.157714 7.256464 2.538929 2.565442 3.806157 3.208456 2.601138 3.765221 3.772286 4.352964 1.775328 1.767116 0.000000 9.129214 0.965003 3.398985 2.942466 4.023275 3.880579 2.563707 1.974080 2.850004 3.115309 2.531479 3.999565 2.856698 4.685850 4.409480 5.493404 5.487752 6.825988 6.817555 7.384410 2.810130 3.783315 2.683942 3.941903 3.771512 3.519203 2.901597 1.991116 4.289650 4.702912 4.491564 0.000000 7.399880 2.772880 2.901692 2.134509 3.240666 2.155071 4.356955 3.343778 2.867091 5.409122 4.150251 5.334358 1.077890 3.588604 3.162781 4.229615 4.272400 5.321257 5.353459 5.792118 4.152870 3.854294 5.188508 6.238064 5.937388 5.208787 3.783287 3.857547 5.116332 6.233170 5.767543 2.555925 0.000000 8.115892 5.806655 5.354147 3.135391 2.100707 2.155673 5.469492 5.420979 4.486255 6.941108 4.691071 5.551622 3.146769 5.495439 1.079371 4.933846 6.672004 5.735899 7.284617 6.861603 6.366856 4.577105 7.230399 7.292455 7.637741 5.228531 3.612598 5.041608 4.680107 6.105525 6.294121 5.384713 4.175952 0.000000 4.868878 5.003379 2.765018 2.667742 2.620800 4.109485 4.931061 4.141431 2.630705 6.318221 5.397051 4.615527 3.622920 2.170462 3.542807 1.080854 3.412947 2.135537 3.880821 3.377195 4.431673 2.200557 6.811069 7.035264 6.415178 6.213568 4.763955 5.984831 3.894523 5.587697 4.581414 5.325432 4.250304 4.174351 0.000000 4.888377 4.555043 2.520279 4.609666 5.702213 5.863560 6.159674 4.626148 3.936645 6.888057 6.974309 6.640947 4.748350 2.144894 6.307569 3.396260 1.083533 3.870088 2.152885 3.387732 4.387829 4.447598 6.862614 7.949590 6.695613 8.015858 6.854132 7.014694 6.591437 7.720094 6.312581 5.264337 4.290811 7.283351 4.303283 0.000000 2.874750 7.186453 4.599341 4.922075 4.781903 5.807219 7.355620 6.454394 4.949805 8.691455 7.833579 6.954721 5.539584 3.391948 5.334701 2.149349 3.869485 1.082825 3.403501 2.151038 6.586647 4.561280 9.165490 9.435955 8.678376 8.643375 7.147133 8.380016 6.210475 7.890970 6.770551 7.561764 6.032739 5.705492 2.449200 4.952897 0.000000 2.876853 6.914446 4.485295 6.215629 6.982532 7.173335 8.259629 6.806497 5.777784 9.146607 9.021131 8.462693 6.354561 3.398566 7.477673 3.883046 2.148263 3.402809 1.082750 2.156388 6.589609 6.002218 9.237698 10.167859 8.920740 10.045390 8.706219 9.173150 8.199504 9.547338 8.070480 7.549983 6.085473 8.268585 4.963527 2.485875 4.298000 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162504 0.1561811 0.1425455 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1711.5551543542 38 38 38 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 -0.0445527873 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 576 A 556 A 556 881 576 78 78 1718.3868768272 38 38 38 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 -0.0452892651 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 576 A 556 A 556 881 576 78 78 1714.0729861591 38 38 38 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 -0.0448785159 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 576 A 556 A 556 881 576 78 78 1715.2109907097 38 38 38 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 -0.0450048290 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 576 A 556 A 556 881 576 78 78 1715.4896214850 38 38 38 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 -0.0449107811 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 576 A 556 A 556 881 576 78 78 1715.6009732446 38 38 38 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 -0.0449461941 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 576 A 556 A 556 881 576 78 78 1715.8558518915 38 38 38 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 -0.0450000959 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 576 A 556 A 556 881 576 78 78 1715.6325759035 38 38 38 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 -0.0450008872 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 576 A 556 A 556 881 576 78 78 1715.5426958754 38 38 38 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 -0.0449903309 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 576 A 556 A 556 881 576 78 78 1715.7121478813 38 38 38 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 -0.0450235346 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 576 A 556 A 556 881 576 78 78 1703.4481121382 38 38 38 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 -0.0426704892 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 576 A 556 A 556 881 576 78 78 1715.4142258697 38 38 38 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 -0.0452012114 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 576 A 556 A 556 881 576 78 78 1715.5117109099 38 38 38 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 -0.0450213088 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 576 A 556 A 556 881 576 78 78 1716.0922299539 38 38 38 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 -0.0453210837 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 576 A 556 A 556 881 576 78 78 1710.4356488028 38 38 38 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 -0.0445772634 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 576 A 556 A 556 881 576 78 78 1710.0647493083 38 38 38 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 -0.0442710728 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 576 A 556 A 556 881 576 78 78 1715.3322831270 38 38 38 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 -0.0449988787 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 576 A 556 A 556 881 576 78 78 1714.3956969201 38 38 38 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 -0.0449014957 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 576 A 556 A 556 881 576 78 78 1715.2659470035 38 38 38 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 -0.0450437884 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 576 A 556 A 556 881 576 78 78 1715.0251025585 38 38 38 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 -0.0449946231 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 576 A 556 A 556 881 576 78 78 1715.2202279714 38 38 38 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 -0.0450114367 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 576 A 556 A 556 881 576 78 78 1718.2208166391 38 38 38 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 -0.0452995435 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 576 A 556 A 556 881 576 78 78 1716.3674818137 38 38 38 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 -0.0451488209 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 576 A 556 A 556 881 576 78 78 1717.1103815110 38 38 38 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 -0.0454185871 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 576 A 556 A 556 881 576 78 78 1717.6050406115 38 38 38 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 -0.0453229267 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 576 A 556 A 556 881 576 78 78 1716.6016425984 38 38 38 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 -0.0451953289 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 576 A 556 A 556 881 576 78 78 1715.7987768914 38 38 38 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 -0.0450767598 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 576 A 556 A 556 881 576 78 78 1723.3682788584 38 38 38 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 -0.0453277989 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 576 A 556 A 556 881 576 78 78 1718.3699622201 38 38 38 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 -0.0454696055 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 576 A 556 A 556 881 576 78 78 1716.7674448855 38 38 38 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 -0.0452259829 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 576 A 556 A 556 881 576 78 78 1719.3399982056 38 38 38 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 -0.0456341782 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 576 A 556 A 556 881 576 78 78 1717.3271067453 38 38 38 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 -0.0453179981 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 576 A 556 A 556 881 576 78 78 1716.9972840917 38 38 38 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 -0.0452639227 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 576 A 556 A 556 881 576 78 78 1718.7526865307 38 38 38 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 -0.0453170351 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 576 A 556 A 556 881 576 78 78 1717.8884893384 38 38 38 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 -0.0453648397 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 576 A 556 A 556 881 576 78 78 1717.7102428857 38 38 38 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 -0.0452998570 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 576 A 556 A 556 881 576 78 78 1717.6146647956 38 38 38 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 -0.0452875914 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 576 A 556 A 556 881 576 78 78 1720.0496282597 38 38 38 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 -0.0449245814 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 576 A 556 A 556 881 576 78 78 1718.4723596027 38 38 38 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 -0.0452898550 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 576 A 556 A 556 881 576 78 78 1717.7418604414 38 38 38 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 -0.0452998520 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 576 A 556 A 556 881 576 78 78 1717.1969035682 38 38 38 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 -0.0455228029 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 576 A 556 A 556 881 576 78 78 1717.8903349365 38 38 38 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 -0.0453098577 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 576 A 556 A 556 881 576 78 78 1717.8124607902 38 38 38 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 -0.0453591357 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 576 A 556 A 556 881 576 78 78 1717.8046066383 38 38 38 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 -0.0453113825 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 576 A 556 A 556 881 576 78 78 1715.9443087539 38 38 38 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 -0.0451169008 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 576 A 556 A 556 881 576 78 78 1717.5751281195 38 38 38 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 -0.0452922097 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 576 A 556 A 556 881 576 78 78 1716.6686009358 38 38 38 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 -0.0451342011 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 576 A 556 A 556 881 576 78 78 1718.1193918700 38 38 38 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 -0.0452835700 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 576 A 556 A 556 881 576 78 78 1717.7369388550 38 38 38 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 -0.0452903586 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 576 A 556 A 556 881 576 78 78 1717.6412617045 38 38 38 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 -0.0452921796 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 576 A 556 A 556 881 576 78 78 1717.8819070682 38 38 38 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 -0.0452957901 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 576 A 556 A 556 881 576 78 78 1718.0022054754 38 38 38 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 -0.0452763429 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 576 A 556 A 556 881 576 78 78 1717.8040964528 38 38 38 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 -0.0452911869 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 576 A 556 A 556 881 576 78 78 1717.8496852162 38 38 38 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 -0.0452939000 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 576 A 556 A 556 881 576 78 78 1717.8625906623 38 38 38 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 -0.0452835812 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 576 A 556 A 556 881 576 78 78 1718.6879008735 38 38 38 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 -0.0452525845 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 576 A 556 A 556 881 576 78 78 1717.9163075665 38 38 38 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 -0.0452815507 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 576 A 556 A 556 881 576 78 78 1717.9930370182 38 38 38 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 -0.0452797631 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 576 A 556 A 556 881 576 78 78 1718.0469452695 38 38 38 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 -0.0452829037 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 576 A 556 A 556 881 576 78 78 1718.1297030523 38 38 38 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 -0.0452838813 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 576 A 556 A 556 881 576 78 78 1718.0665048647 38 38 38 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 -0.0452855046 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 576 A 556 A 556 881 576 78 78 1718.1355738889 38 38 38 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 -0.0452803635 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 576 A 556 A 556 881 576 78 78 1718.0751069409 38 38 38 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 -0.0452842551 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 576 A 556 A 556 881 576 78 78 1718.0913281216 38 38 38 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 -0.0452846045 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 576 A 556 A 556 881 576 78 78 1718.1191525350 38 38 38 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 -0.0452819384 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 576 A 556 A 556 881 576 78 78 1718.0839971143 38 38 38 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 -0.0452847133 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= 556 RedAO= T EigKep= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 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= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.00781072879 -1319.21836964069 -0.210558911899 -1319.50353021384 -0.285160573156 -1319.52189434936 -0.018364135522 -1319.53324231112 -0.011347961756 -1319.53364002134 -0.000397710218 -1319.53368810383 -0.000048082497 -1319.53369094815 -0.000002844311 -1319.53369114794 -0.000000199789 -1319.53369118198 -0.000000034043 -1319.53369118367 -0.000000001695 -1319.53369118406 -0.000000000387 -1319.53369118417 -0.000000000105 -1319.53369118401 0.000000000153 -1319.53369118382 0.000000000198 -1319.53369118 15 1.315364770098e+03 -6.550258875899e+03 2.187605109096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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. -1.55606176e+00 -1.04142888e+00 -6.61456669e-01 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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015064627 0.001320438 0.003020575 0.002799253 0.001799765 -0.012535883 0.003734508 -0.007385620 -0.008781900 0.000419591 -0.009231579 -0.004031935 0.000652583 0.000183591 0.018679983 -0.000039512 0.013495004 -0.008161798 0.001818277 0.000176342 0.001611451 -0.002558750 -0.007118124 0.008631429 0.004910796 -0.002508840 0.007699794 0.004527528 -0.002951835 -0.002228365 0.001903312 0.005666816 0.001905284 -0.001757173 -0.002580861 0.005175607 -0.001014739 -0.007446528 -0.014938194 -0.007294738 0.000529857 0.001447263 -0.000013979 0.015215075 0.007787954 0.002934219 0.003141635 0.004367871 0.000787020 -0.002586391 -0.004101344 -0.000859591 0.002630939 0.004209961 -0.002662570 -0.002613098 -0.003668039 0.007671168 -0.000592747 -0.001482966 -0.000995628 0.001472720 -0.000960955 0.000138895 -0.000059716 -0.001921120 -0.000768943 0.001201109 -0.001315490 0.000822663 0.000104061 0.001668554 -0.001303778 -0.001244895 -0.000540115 0.001526152 -0.000882122 0.000849830 -0.001613526 -0.000268362 -0.000030066 -0.000383982 -0.000080319 -0.002087038 -0.000949995 0.001363530 -0.000061199 0.001778063 0.000102981 0.000614293 -0.000446405 -0.001421512 -0.001028789 0.000544578 0.002020984 -0.000593787 0.000424829 -0.001750418 0.001295430 -0.000115200 0.000523049 0.000424545 0.001033130 -0.000387341 -0.001041842 0.001594665 -0.000041356 -0.000316738 -0.000953002 0.000474890 0.000783438 -0.001225091 -0.000271122 -0.000345698 0.018679983 0.004635645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53756085078 -1319.53767883253 -0.000117981750 -1319.53767914836 -0.000000315822 -1319.53767996620 -0.000000817841 -1319.53767999434 -0.000000028146 -1319.53768000774 -0.000000013398 -1319.53768000832 -0.000000000584 -1319.53768000856 -0.000000000235 -1319.53768000857 -0.000000000011 -1319.53768000846 0.000000000114 -1319.53768000837 0.000000000086 -1319.53768001 11 1.314781919162e+03 -6.530390414308e+03 2.178034877443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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) PT645908.900S Wed Sep 8 08:54:53 2021 -1.60394523e+00 -7.60689677e-01 -7.00357741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.53768 9.099E-10 5.67E-6 -0.6363091,-3.6441407,4.2804498,-0.5718868,3.9600632,2.1514319 C01 [X(C14H18Cl1N3O2)] 1.592727 -0.8505616 0.617702 0.000000747 -0.000008063 -0.000003114 0.000004695 0.000008664 -0.000003569 -0.000002220 -0.000000369 -0.000005130 -0.000002827 0.000001590 0.000002908 -0.000006779 -0.000006117 0.000010073 -0.000005421 0.000002926 0.000013716 0.000000792 0.000001849 -0.000002276 -0.000000047 0.000005495 -0.000003463 0.000003427 0.000000849 0.000004854 0.000002416 0.000003469 -0.000007166 0.000000618 0.000005474 0.000002215 -0.000001432 -0.000008995 -0.000002007 -0.000000956 0.000007137 0.000012786 0.000005057 0.000000697 -0.000004339 0.000000159 -0.000002809 0.000014611 -0.000002799 -0.000005270 0.000000981 0.000000033 0.000003522 -0.000005760 0.000000861 -0.000008486 -0.000001068 0.000003139 0.000000521 -0.000005793 -0.000000915 -0.000004520 -0.000002431 0.000001314 0.000003824 -0.000009304 -0.000000221 -0.000004116 -0.000003118 0.000001815 0.000009581 -0.000005862 0.000001380 0.000003100 -0.000005915 0.000002974 0.000003686 -0.000011436 -0.000000687 -0.000000071 0.000004155 -0.000001147 -0.000001081 0.000007594 -0.000001343 0.000006726 0.000006199 -0.000000582 -0.000008854 -0.000000938 0.000000448 -0.000007830 -0.000004208 0.000001359 -0.000006601 -0.000009059 0.000000604 0.000011048 0.000002308 -0.000001184 0.000009791 0.000007479 -0.000004854 -0.000006106 0.000018187 -0.000001281 -0.000009024 0.000001184 0.000002767 0.000007747 -0.000007735 -0.000001681 -0.000012804 0.000001778 0.000001770 0.000003421 -0.000007338 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization triadimenol_RR CONF6 octanol EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimenol_RR CONF6 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF6/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4269 0.965 1.417 1.3776 1.3613 1.4633 1.3483 1.3202 1.3245 1.3627 1.5573 1.5417 1.5408 1.5393 1.5443 1.0937 1.0893 1.0928 1.0938 1.0947 1.0938 1.0903 1.0949 1.093 1.0937 1.095 1.0779 1.3951 1.3975 1.0794 1.3963 1.0809 1.3886 1.0835 1.3875 1.0828 1.3931 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 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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.7281 120.2108 121.1095 109.6751 129.2116 102.6837 103.1459 106.8491 112.928 110.084 108.6823 108.8224 109.3652 113.0817 110.3126 105.152 116.6086 107.0784 103.4276 109.5194 105.6654 111.1013 114.4986 106.255 109.8759 111.4797 110.1149 111.0762 108.0179 108.0589 107.9658 109.0793 112.676 112.3463 107.4244 106.4546 108.5603 112.0609 109.6297 111.4139 107.413 108.4656 107.6812 109.8987 122.8449 127.2501 124.9737 114.7687 120.2572 114.5931 121.8731 123.5329 119.489 121.9567 118.553 120.2629 119.1143 120.6226 119.7211 119.6871 120.5912 119.1271 120.2453 120.6276 119.5153 119.3428 121.1416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -43.4428 89.1592 -159.9387 -69.3524 166.8443 47.7206 -1.8265 178.4017 -179.9502 -0.5942 130.739 -110.8123 10.6571 -48.4785 69.9703 -168.5603 0.5217 -178.6202 179.8102 0.6683 0.4891 -179.8412 -0.205 178.8892 -0.1924 -179.8559 -64.5521 165.9882 50.7988 54.8874 -74.5723 170.2383 177.4352 47.9755 -67.2139 59.139 179.014 -61.4361 -63.0082 56.8668 176.4167 177.975 -62.15 57.3999 -177.0665 63.7301 -59.2762 -58.6908 -177.8941 59.0995 59.9849 -59.2184 177.7752 -71.8023 169.03 49.9356 171.4099 52.2422 -66.8522 52.8213 -66.3464 174.5592 58.7433 -61.8634 178.6755 -170.489 68.9043 -50.5568 -53.276 -173.8827 66.6561 -179.3682 1.0538 0.3919 -179.1861 179.3917 -0.4484 -0.3917 179.7682 -0.1963 -179.912 179.396 -0.3197 0.1912 -179.8866 -179.9711 -0.049 -179.8112 -0.0012 -0.0981 179.7118 179.8146 0.0044 -0.1073 -179.9175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00198 0.00369 0.00402 0.00443 0.00575 0.00754 0.00999 0.01095 0.01390 0.01684 0.01753 0.01810 0.02086 0.02379 0.02423 0.02662 0.02758 0.02926 0.03088 0.03664 0.04307 0.04445 0.04511 0.04538 0.04562 0.04631 0.04693 0.04717 0.05018 0.05255 0.05686 0.05783 0.06732 0.06960 0.07287 0.07349 0.08079 0.10767 0.11020 0.11546 0.11619 0.11796 0.11869 0.11919 0.12416 0.12566 0.13152 0.14062 0.14218 0.14419 0.14586 0.15321 0.15360 0.15631 0.16406 0.17576 0.17596 0.17981 0.18665 0.19269 0.19506 0.20768 0.21458 0.22484 0.23533 0.24217 0.24867 0.25319 0.26923 0.27147 0.27460 0.28591 0.29100 0.31253 0.32603 0.32888 0.32934 0.32989 0.33138 0.33210 0.33326 0.33469 0.33806 0.33991 0.34126 0.34301 0.35146 0.35866 0.35990 0.36155 0.36215 0.36482 0.36907 0.37399 0.37622 0.40228 0.40547 0.41807 0.42212 0.44696 0.46066 0.46860 0.50130 0.50344 0.52296 0.55377 0.55968 Angle between quadratic step and forces= 74.18 degrees. 1 2 0.00008231 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.34229 2.69651 1.82359 2.67774 2.60322 2.57246 2.76525 2.54787 2.49487 2.50288 2.57507 2.94288 2.91341 2.91169 2.90880 2.91834 2.06682 2.05846 2.06517 2.06697 2.06873 2.06707 2.06034 2.06915 2.06541 2.06678 2.06928 2.03692 2.63643 2.64090 2.03972 2.63858 2.04252 2.62399 2.04758 2.62205 2.04624 2.63259 2.04610 1.91512 2.09807 2.11376 1.91419 2.25517 1.79217 1.80024 1.86487 1.97097 1.92133 1.89686 1.89931 1.90878 1.97365 1.92532 1.83525 2.03520 1.86887 1.80515 1.91147 1.84421 1.93908 1.99838 1.85450 1.91770 1.94569 1.92187 1.93864 1.88527 1.88598 1.88436 1.90379 1.96657 1.96081 1.87491 1.85798 1.89473 1.95583 1.91340 1.94454 1.87471 1.89308 1.87939 1.91809 2.14405 2.22093 2.18120 2.00309 2.09888 2.00003 2.12709 2.15606 2.08548 2.12855 2.06914 2.09898 2.07894 2.10526 2.08953 2.08893 2.10471 2.07916 2.09868 2.10535 2.08594 2.08292 2.11432 -0.75822 1.55612 -2.79146 -1.21043 2.91198 0.83288 -0.03188 3.11370 -3.14072 -0.01037 2.28183 -1.93404 0.18600 -0.84611 1.22121 -2.94193 0.00911 -3.11751 3.13828 0.01166 0.00854 -3.13882 -0.00358 3.12221 -0.00336 -3.13908 -1.12665 2.89704 0.88661 0.95797 -1.30153 2.97122 3.09683 0.83733 -1.17310 1.03217 3.12438 -1.07226 -1.09970 0.99251 3.07905 3.10625 -1.08472 1.00182 -3.09039 1.11230 -1.03457 -1.02435 -3.10484 1.03148 1.04693 -1.03356 3.10276 -1.25319 2.95013 0.87154 2.99167 0.91180 -1.16679 0.92191 -1.15796 3.04663 1.02526 -1.07972 3.11848 -2.97559 1.20261 -0.88238 -0.92984 -3.03483 1.16337 -3.13057 0.01839 0.00684 -3.12739 3.13098 -0.00783 -0.00684 3.13755 -0.00343 -3.14006 3.13105 -0.00558 0.00334 -3.13961 -3.14109 -0.00085 -3.13830 -0.00002 -0.00171 3.13656 3.13836 0.00008 -0.00187 -3.14015 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00008 0.00009 -0.00020 -0.00018 -0.00006 -0.00002 -0.00005 -0.00004 -0.00004 -0.00010 -0.00010 -0.00009 0.00000 0.00001 0.00005 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00005 0.00002 0.00004 0.00004 0.00002 0.00003 0.00006 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00008 0.00008 0.00007 0.00008 0.00008 0.00008 0.00008 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00005 0.00004 0.00003 0.00006 0.00005 0.00005 0.00006 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00008 0.00009 -0.00020 -0.00018 -0.00006 -0.00002 -0.00005 -0.00004 -0.00004 -0.00010 -0.00010 -0.00009 0.00000 0.00001 0.00005 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00005 0.00002 0.00004 0.00004 0.00002 0.00003 0.00006 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00008 0.00008 0.00007 0.00008 0.00008 0.00008 0.00008 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00005 0.00004 0.00003 0.00006 0.00005 0.00005 0.00006 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.34229 2.69651 1.82359 2.67776 2.60322 2.57246 2.76524 2.54787 2.49487 2.50287 2.57508 2.94288 2.91341 2.91170 2.90881 2.91834 2.06682 2.05845 2.06516 2.06697 2.06873 2.06707 2.06034 2.06915 2.06541 2.06678 2.06928 2.03692 2.63644 2.64090 2.03971 2.63858 2.04252 2.62399 2.04758 2.62205 2.04624 2.63259 2.04610 1.91511 2.09806 2.11375 1.91419 2.25519 1.79217 1.80023 1.86487 1.97096 1.92132 1.89686 1.89931 1.90880 1.97364 1.92534 1.83524 2.03520 1.86887 1.80514 1.91148 1.84420 1.93908 1.99839 1.85449 1.91770 1.94569 1.92186 1.93864 1.88527 1.88599 1.88436 1.90379 1.96656 1.96081 1.87492 1.85798 1.89474 1.95583 1.91340 1.94453 1.87471 1.89308 1.87940 1.91810 2.14405 2.22093 2.18120 2.00310 2.09888 2.00003 2.12709 2.15605 2.08548 2.12854 2.06914 2.09899 2.07893 2.10526 2.08953 2.08894 2.10471 2.07916 2.09868 2.10534 2.08594 2.08293 2.11432 -0.75823 1.55612 -2.79146 -1.21033 2.91206 0.83297 -0.03208 3.11352 -3.14079 -0.01039 2.28178 -1.93408 0.18597 -0.84621 1.22111 -2.94202 0.00911 -3.11750 3.13833 0.01172 0.00856 -3.13882 -0.00357 3.12221 -0.00338 -3.13908 -1.12660 2.89706 0.88664 0.95801 -1.30151 2.97125 3.09689 0.83736 -1.17306 1.03217 3.12438 -1.07226 -1.09970 0.99252 3.07906 3.10623 -1.08474 1.00180 -3.09031 1.11238 -1.03449 -1.02427 -3.10477 1.03156 1.04702 -1.03348 3.10284 -1.25322 2.95010 0.87151 2.99165 0.91178 -1.16681 0.92188 -1.15799 3.04660 1.02531 -1.07968 3.11851 -2.97553 1.20266 -0.88234 -0.92979 -3.03478 1.16341 -3.13056 0.01840 0.00682 -3.12741 3.13096 -0.00784 -0.00683 3.13756 -0.00342 -3.14005 3.13106 -0.00557 0.00334 -3.13961 -3.14109 -0.00086 -3.13829 -0.00002 -0.00170 3.13657 3.13834 0.00006 -0.00188 -3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000391 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.700130e-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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4269 0.965 1.417 1.3776 1.3613 1.4633 1.3483 1.3202 1.3245 1.3627 1.5573 1.5417 1.5408 1.5393 1.5443 1.0937 1.0893 1.0928 1.0938 1.0947 1.0938 1.0903 1.0949 1.093 1.0937 1.095 1.0779 1.3951 1.3975 1.0794 1.3963 1.0809 1.3886 1.0835 1.3875 1.0828 1.3931 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 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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.7281 120.2108 121.1095 109.6751 129.2116 102.6837 103.1459 106.8491 112.928 110.084 108.6823 108.8224 109.3652 113.0817 110.3126 105.152 116.6086 107.0784 103.4276 109.5194 105.6654 111.1013 114.4986 106.255 109.8759 111.4797 110.1149 111.0762 108.0179 108.0589 107.9658 109.0793 112.676 112.3463 107.4244 106.4546 108.5603 112.0609 109.6297 111.4139 107.413 108.4656 107.6812 109.8987 122.8449 127.2501 124.9737 114.7687 120.2572 114.5931 121.8731 123.5329 119.489 121.9567 118.553 120.2629 119.1143 120.6226 119.7211 119.6871 120.5912 119.1271 120.2453 120.6276 119.5153 119.3428 121.1416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -43.4428 89.1592 -159.9387 -69.3524 166.8443 47.7206 -1.8265 178.4017 -179.9502 -0.5942 130.739 -110.8123 10.6571 -48.4785 69.9703 -168.5603 0.5217 -178.6202 179.8102 0.6683 0.4891 -179.8412 -0.205 178.8892 -0.1924 -179.8559 -64.5521 165.9882 50.7988 54.8874 -74.5723 170.2383 177.4352 47.9755 -67.2139 59.139 179.014 -61.4361 -63.0082 56.8668 176.4167 177.975 -62.15 57.3999 -177.0665 63.7301 -59.2762 -58.6908 -177.8941 59.0995 59.9849 -59.2184 177.7752 -71.8023 169.03 49.9356 171.4099 52.2422 -66.8522 52.8213 -66.3464 174.5592 58.7433 -61.8634 178.6755 -170.489 68.9043 -50.5568 -53.276 -173.8827 66.6561 -179.3682 1.0538 0.3919 -179.1861 179.3917 -0.4484 -0.3917 179.7682 -0.1963 -179.912 179.396 -0.3197 0.1912 -179.8866 -179.9711 -0.049 -179.8112 -0.0012 -0.0981 179.7118 179.8146 0.0044 -0.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 576 A 556 A 556 881 576 78 78 1718.0839971143 38 38 38 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 -0.0452847133 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.618488 0.000000 5.912674 2.761345 0.000000 6.963389 2.981104 2.352612 0.000000 7.208098 4.183979 3.484830 1.361288 0.000000 7.706839 4.330922 4.169326 2.188067 2.257717 0.000000 9.388335 2.490724 3.799351 3.239097 3.755081 4.898060 0.000000 8.178174 1.426931 2.361056 2.529891 3.518037 4.411354 1.557306 0.000000 6.812058 2.439469 1.417001 1.463306 2.460241 3.616834 2.639029 1.544320 0.000000 10.543250 2.967796 4.805889 4.663438 5.285852 6.232715 1.541709 2.488753 3.912135 0.000000 10.011058 2.995999 4.574955 3.219411 3.476561 4.224418 1.540802 2.582410 3.316024 2.504548 0.000000 9.209841 3.821314 4.240592 3.688240 3.784239 5.508852 1.539270 2.537890 3.006460 2.505498 2.513221 0.000000 7.276475 3.135348 2.967235 1.348275 2.215141 1.324466 4.068524 3.286147 2.540402 5.336456 3.730955 4.826624 0.000000 4.539633 4.114804 1.377566 2.986101 3.812482 4.520864 4.998957 3.669092 2.422812 6.093375 5.712023 5.172161 3.542644 0.000000 7.631515 4.778993 4.335704 2.094117 1.320228 1.362670 4.673067 4.445780 3.500102 6.144255 4.028023 4.915078 2.105237 4.587764 0.000000 4.034983 5.056716 2.459140 3.114329 3.428009 4.492333 5.427266 4.371223 2.891663 6.704249 6.008474 5.279249 3.844876 1.395140 4.216883 0.000000 4.025757 4.841915 2.337479 4.221573 5.132198 5.492613 6.120186 4.665895 3.657541 7.041895 6.886890 6.404164 4.499629 1.397502 5.766140 2.421628 0.000000 2.733394 6.382515 3.707282 4.407142 4.563692 5.452684 6.813229 5.750682 4.285771 8.077594 7.378826 6.578548 4.976169 2.411191 5.176565 1.396278 2.786668 0.000000 2.735644 6.209998 3.627083 5.246942 5.950176 6.301208 7.373371 5.974480 4.833930 8.355550 8.106304 7.508294 5.496259 2.415993 6.500188 2.800297 1.388558 2.421834 0.000000 1.768665 6.858309 4.144585 5.308019 5.699266 6.271180 7.657335 6.416231 5.070643 8.798467 8.305924 7.569178 5.684666 2.770969 6.233636 2.407455 2.398329 1.387528 1.393107 0.000000 8.107140 2.012012 2.452305 3.392077 4.365742 5.386169 2.149845 1.093714 2.089399 2.593753 3.489320 2.793986 4.201304 3.694663 5.394043 4.516631 4.522778 5.825671 5.827288 6.366495 0.000000 6.678429 3.374798 2.075051 2.054301 2.482937 4.205261 2.828278 2.171479 1.089289 4.145493 3.636693 2.594107 3.345715 2.661550 3.739519 2.707542 3.989533 4.051186 4.998642 5.008206 2.453662 0.000000 10.853749 2.634645 4.970464 4.889671 5.680364 6.240717 2.192041 2.725501 4.245470 1.092839 2.783625 3.473410 5.304776 6.328565 6.382002 7.095657 7.153130 8.472880 8.516349 9.088900 2.902469 4.718818 0.000000 11.437159 3.959067 5.788920 5.380035 5.798581 6.814237 2.175572 3.457008 4.769820 1.093796 2.713207 2.758490 6.066719 7.039083 6.612335 7.530772 8.054512 8.901823 9.344490 9.707975 3.623841 4.879235 1.769226 0.000000 10.387112 3.356542 4.810323 5.135913 5.817329 6.920772 2.188411 2.739644 4.112993 1.094724 3.471277 2.734435 5.917458 6.041992 6.804392 6.708985 6.890574 8.030436 8.178524 8.670195 2.381927 4.227405 1.770437 1.770165 0.000000 10.938504 3.985702 5.591154 4.203003 4.230109 5.077862 2.161575 3.516037 4.288605 2.712031 1.093846 2.734542 4.742141 6.703211 4.740337 6.910138 7.910411 8.263893 9.112759 9.254301 4.289565 4.439975 3.105555 2.460566 3.708145 0.000000 9.447719 3.392352 4.413868 2.591424 2.546715 3.385864 2.204104 2.895793 3.091729 3.479716 1.090287 2.781019 3.123959 5.371872 3.007903 5.468803 6.623531 6.785968 7.743559 7.799369 3.899858 3.346642 3.801433 3.723686 4.346472 1.760531 0.000000 10.379863 2.715513 4.798347 3.532343 4.018542 4.186908 2.203601 2.858598 3.735190 2.765247 1.094946 3.487424 3.666150 6.008966 4.327065 6.474094 7.057728 7.842121 8.326272 8.656587 3.791172 4.307266 2.596562 3.054495 3.794131 1.753259 1.774152 0.000000 8.651307 4.193194 4.134222 3.201325 2.969582 4.934033 2.197204 2.900507 2.811981 3.473817 2.722957 1.092969 4.426688 4.860252 4.139798 4.708443 6.192732 5.956440 7.185113 7.070053 3.336614 2.205463 4.343159 3.724842 3.782344 3.015741 2.541334 3.761773 0.000000 10.228699 4.637030 5.327151 4.624265 4.561700 6.258849 2.167168 3.481294 4.075786 2.670087 2.795966 1.093692 5.698359 6.261629 5.596837 6.313437 7.495981 7.584913 8.590887 8.615909 3.714832 3.658622 3.703042 2.468384 2.957560 2.568594 3.184789 3.787451 1.762439 0.000000 8.866428 4.083143 4.111214 4.146535 4.373357 6.169184 2.190706 2.716422 3.131144 2.817004 3.479227 1.095016 5.352205 4.958258 5.606444 5.119239 6.092389 6.353040 7.157714 7.256464 2.538929 2.565442 3.806157 3.208456 2.601138 3.765221 3.772286 4.352964 1.775328 1.767116 0.000000 9.129214 0.965003 3.398985 2.942466 4.023275 3.880579 2.563707 1.974080 2.850004 3.115309 2.531479 3.999565 2.856698 4.685850 4.409480 5.493404 5.487752 6.825988 6.817555 7.384410 2.810130 3.783315 2.683942 3.941903 3.771512 3.519203 2.901597 1.991116 4.289650 4.702912 4.491564 0.000000 7.399880 2.772880 2.901692 2.134509 3.240666 2.155071 4.356955 3.343778 2.867091 5.409122 4.150251 5.334358 1.077890 3.588604 3.162781 4.229615 4.272400 5.321257 5.353459 5.792118 4.152870 3.854294 5.188508 6.238064 5.937388 5.208787 3.783287 3.857547 5.116332 6.233170 5.767543 2.555925 0.000000 8.115892 5.806655 5.354147 3.135391 2.100707 2.155673 5.469492 5.420979 4.486255 6.941108 4.691071 5.551622 3.146769 5.495439 1.079371 4.933846 6.672004 5.735899 7.284617 6.861603 6.366856 4.577105 7.230399 7.292455 7.637741 5.228531 3.612598 5.041608 4.680107 6.105525 6.294121 5.384713 4.175952 0.000000 4.868878 5.003379 2.765018 2.667742 2.620800 4.109485 4.931061 4.141431 2.630705 6.318221 5.397051 4.615527 3.622920 2.170462 3.542807 1.080854 3.412947 2.135537 3.880821 3.377195 4.431673 2.200557 6.811069 7.035264 6.415178 6.213568 4.763955 5.984831 3.894523 5.587697 4.581414 5.325432 4.250304 4.174351 0.000000 4.888377 4.555043 2.520279 4.609666 5.702213 5.863560 6.159674 4.626148 3.936645 6.888057 6.974309 6.640947 4.748350 2.144894 6.307569 3.396260 1.083533 3.870088 2.152885 3.387732 4.387829 4.447598 6.862614 7.949590 6.695613 8.015858 6.854132 7.014694 6.591437 7.720094 6.312581 5.264337 4.290811 7.283351 4.303283 0.000000 2.874750 7.186453 4.599341 4.922075 4.781903 5.807219 7.355620 6.454394 4.949805 8.691455 7.833579 6.954721 5.539584 3.391948 5.334701 2.149349 3.869485 1.082825 3.403501 2.151038 6.586647 4.561280 9.165490 9.435955 8.678376 8.643375 7.147133 8.380016 6.210475 7.890970 6.770551 7.561764 6.032739 5.705492 2.449200 4.952897 0.000000 2.876853 6.914446 4.485295 6.215629 6.982532 7.173335 8.259629 6.806497 5.777784 9.146607 9.021131 8.462693 6.354561 3.398566 7.477673 3.883046 2.148263 3.402809 1.082750 2.156388 6.589609 6.002218 9.237698 10.167859 8.920740 10.045390 8.706219 9.173150 8.199504 9.547338 8.070480 7.549983 6.085473 8.268585 4.963527 2.485875 4.298000 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162504 0.1561811 0.1425455 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= 556 RedAO= T EigKep= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53768000845 -1319.53768001 1 1.314781919373e+03 -6.530390414478e+03 2.178034877402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 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= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.05D+02 6.31D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 4.09D+01 1.46D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 3.29D-01 5.65D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.28D-03 3.81D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 3.03D-06 2.07D-04. 97 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 5.44D-09 8.78D-06. 41 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 8.13D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 1.03D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 711 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.994 1.356 252.720 -2.602 -24.158 250.058 321.045 1.909 282.123 -4.011 -32.271 293.613 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104026.600S Wed Sep 8 10:43:47 2021 -1.60394527e+00 -7.60689663e-01 -7.00357711e-01 3.08993904e+02 1.35631296e+00 2.52719865e+02 -2.60157945e+00 -2.41584410e+01 2.50057697e+02 -11.0630 -4.9815 0.0022 0.0023 0.0028 14.6766 20.6748 34.7315 59.6483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5676 34.0370 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-0.000006106 0.000018187 -0.000001282 -0.000009024 0.000001184 0.000002766 0.000007747 -0.000007735 -0.000001682 -0.000012804 0.000001779 0.000001769 0.000003420 -0.000007338 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF6/ #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 triadimenol_RR CONF6 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.0839971143 38 38 38 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 -0.0452847133 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.618488 0.000000 5.912674 2.761345 0.000000 6.963389 2.981104 2.352612 0.000000 7.208098 4.183979 3.484830 1.361288 0.000000 7.706839 4.330922 4.169326 2.188067 2.257717 0.000000 9.388335 2.490724 3.799351 3.239097 3.755081 4.898060 0.000000 8.178174 1.426931 2.361056 2.529891 3.518037 4.411354 1.557306 0.000000 6.812058 2.439469 1.417001 1.463306 2.460241 3.616834 2.639029 1.544320 0.000000 10.543250 2.967796 4.805889 4.663438 5.285852 6.232715 1.541709 2.488753 3.912135 0.000000 10.011058 2.995999 4.574955 3.219411 3.476561 4.224418 1.540802 2.582410 3.316024 2.504548 0.000000 9.209841 3.821314 4.240592 3.688240 3.784239 5.508852 1.539270 2.537890 3.006460 2.505498 2.513221 0.000000 7.276475 3.135348 2.967235 1.348275 2.215141 1.324466 4.068524 3.286147 2.540402 5.336456 3.730955 4.826624 0.000000 4.539633 4.114804 1.377566 2.986101 3.812482 4.520864 4.998957 3.669092 2.422812 6.093375 5.712023 5.172161 3.542644 0.000000 7.631515 4.778993 4.335704 2.094117 1.320228 1.362670 4.673067 4.445780 3.500102 6.144255 4.028023 4.915078 2.105237 4.587764 0.000000 4.034983 5.056716 2.459140 3.114329 3.428009 4.492333 5.427266 4.371223 2.891663 6.704249 6.008474 5.279249 3.844876 1.395140 4.216883 0.000000 4.025757 4.841915 2.337479 4.221573 5.132198 5.492613 6.120186 4.665895 3.657541 7.041895 6.886890 6.404164 4.499629 1.397502 5.766140 2.421628 0.000000 2.733394 6.382515 3.707282 4.407142 4.563692 5.452684 6.813229 5.750682 4.285771 8.077594 7.378826 6.578548 4.976169 2.411191 5.176565 1.396278 2.786668 0.000000 2.735644 6.209998 3.627083 5.246942 5.950176 6.301208 7.373371 5.974480 4.833930 8.355550 8.106304 7.508294 5.496259 2.415993 6.500188 2.800297 1.388558 2.421834 0.000000 1.768665 6.858309 4.144585 5.308019 5.699266 6.271180 7.657335 6.416231 5.070643 8.798467 8.305924 7.569178 5.684666 2.770969 6.233636 2.407455 2.398329 1.387528 1.393107 0.000000 8.107140 2.012012 2.452305 3.392077 4.365742 5.386169 2.149845 1.093714 2.089399 2.593753 3.489320 2.793986 4.201304 3.694663 5.394043 4.516631 4.522778 5.825671 5.827288 6.366495 0.000000 6.678429 3.374798 2.075051 2.054301 2.482937 4.205261 2.828278 2.171479 1.089289 4.145493 3.636693 2.594107 3.345715 2.661550 3.739519 2.707542 3.989533 4.051186 4.998642 5.008206 2.453662 0.000000 10.853749 2.634645 4.970464 4.889671 5.680364 6.240717 2.192041 2.725501 4.245470 1.092839 2.783625 3.473410 5.304776 6.328565 6.382002 7.095657 7.153130 8.472880 8.516349 9.088900 2.902469 4.718818 0.000000 11.437159 3.959067 5.788920 5.380035 5.798581 6.814237 2.175572 3.457008 4.769820 1.093796 2.713207 2.758490 6.066719 7.039083 6.612335 7.530772 8.054512 8.901823 9.344490 9.707975 3.623841 4.879235 1.769226 0.000000 10.387112 3.356542 4.810323 5.135913 5.817329 6.920772 2.188411 2.739644 4.112993 1.094724 3.471277 2.734435 5.917458 6.041992 6.804392 6.708985 6.890574 8.030436 8.178524 8.670195 2.381927 4.227405 1.770437 1.770165 0.000000 10.938504 3.985702 5.591154 4.203003 4.230109 5.077862 2.161575 3.516037 4.288605 2.712031 1.093846 2.734542 4.742141 6.703211 4.740337 6.910138 7.910411 8.263893 9.112759 9.254301 4.289565 4.439975 3.105555 2.460566 3.708145 0.000000 9.447719 3.392352 4.413868 2.591424 2.546715 3.385864 2.204104 2.895793 3.091729 3.479716 1.090287 2.781019 3.123959 5.371872 3.007903 5.468803 6.623531 6.785968 7.743559 7.799369 3.899858 3.346642 3.801433 3.723686 4.346472 1.760531 0.000000 10.379863 2.715513 4.798347 3.532343 4.018542 4.186908 2.203601 2.858598 3.735190 2.765247 1.094946 3.487424 3.666150 6.008966 4.327065 6.474094 7.057728 7.842121 8.326272 8.656587 3.791172 4.307266 2.596562 3.054495 3.794131 1.753259 1.774152 0.000000 8.651307 4.193194 4.134222 3.201325 2.969582 4.934033 2.197204 2.900507 2.811981 3.473817 2.722957 1.092969 4.426688 4.860252 4.139798 4.708443 6.192732 5.956440 7.185113 7.070053 3.336614 2.205463 4.343159 3.724842 3.782344 3.015741 2.541334 3.761773 0.000000 10.228699 4.637030 5.327151 4.624265 4.561700 6.258849 2.167168 3.481294 4.075786 2.670087 2.795966 1.093692 5.698359 6.261629 5.596837 6.313437 7.495981 7.584913 8.590887 8.615909 3.714832 3.658622 3.703042 2.468384 2.957560 2.568594 3.184789 3.787451 1.762439 0.000000 8.866428 4.083143 4.111214 4.146535 4.373357 6.169184 2.190706 2.716422 3.131144 2.817004 3.479227 1.095016 5.352205 4.958258 5.606444 5.119239 6.092389 6.353040 7.157714 7.256464 2.538929 2.565442 3.806157 3.208456 2.601138 3.765221 3.772286 4.352964 1.775328 1.767116 0.000000 9.129214 0.965003 3.398985 2.942466 4.023275 3.880579 2.563707 1.974080 2.850004 3.115309 2.531479 3.999565 2.856698 4.685850 4.409480 5.493404 5.487752 6.825988 6.817555 7.384410 2.810130 3.783315 2.683942 3.941903 3.771512 3.519203 2.901597 1.991116 4.289650 4.702912 4.491564 0.000000 7.399880 2.772880 2.901692 2.134509 3.240666 2.155071 4.356955 3.343778 2.867091 5.409122 4.150251 5.334358 1.077890 3.588604 3.162781 4.229615 4.272400 5.321257 5.353459 5.792118 4.152870 3.854294 5.188508 6.238064 5.937388 5.208787 3.783287 3.857547 5.116332 6.233170 5.767543 2.555925 0.000000 8.115892 5.806655 5.354147 3.135391 2.100707 2.155673 5.469492 5.420979 4.486255 6.941108 4.691071 5.551622 3.146769 5.495439 1.079371 4.933846 6.672004 5.735899 7.284617 6.861603 6.366856 4.577105 7.230399 7.292455 7.637741 5.228531 3.612598 5.041608 4.680107 6.105525 6.294121 5.384713 4.175952 0.000000 4.868878 5.003379 2.765018 2.667742 2.620800 4.109485 4.931061 4.141431 2.630705 6.318221 5.397051 4.615527 3.622920 2.170462 3.542807 1.080854 3.412947 2.135537 3.880821 3.377195 4.431673 2.200557 6.811069 7.035264 6.415178 6.213568 4.763955 5.984831 3.894523 5.587697 4.581414 5.325432 4.250304 4.174351 0.000000 4.888377 4.555043 2.520279 4.609666 5.702213 5.863560 6.159674 4.626148 3.936645 6.888057 6.974309 6.640947 4.748350 2.144894 6.307569 3.396260 1.083533 3.870088 2.152885 3.387732 4.387829 4.447598 6.862614 7.949590 6.695613 8.015858 6.854132 7.014694 6.591437 7.720094 6.312581 5.264337 4.290811 7.283351 4.303283 0.000000 2.874750 7.186453 4.599341 4.922075 4.781903 5.807219 7.355620 6.454394 4.949805 8.691455 7.833579 6.954721 5.539584 3.391948 5.334701 2.149349 3.869485 1.082825 3.403501 2.151038 6.586647 4.561280 9.165490 9.435955 8.678376 8.643375 7.147133 8.380016 6.210475 7.890970 6.770551 7.561764 6.032739 5.705492 2.449200 4.952897 0.000000 2.876853 6.914446 4.485295 6.215629 6.982532 7.173335 8.259629 6.806497 5.777784 9.146607 9.021131 8.462693 6.354561 3.398566 7.477673 3.883046 2.148263 3.402809 1.082750 2.156388 6.589609 6.002218 9.237698 10.167859 8.920740 10.045390 8.706219 9.173150 8.199504 9.547338 8.070480 7.549983 6.085473 8.268585 4.963527 2.485875 4.298000 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162504 0.1561811 0.1425455 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= 556 RedAO= T EigKep= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 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= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53768000850 -1319.53768001 1 1.314781919146e+03 -6.530390414743e+03 2.178034877894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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. PT1005.100S Wed Sep 8 10:45:02 2021 GINC-DUBNIO PAULAPLA 08-Sep-2021 0 Wavefunction triadimenol_RR CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.53768 RMSD=3.274e-09 Dipole=1.592727,-0.8505616,0.617702 Quadrupole=-0.6363088,-3.644141,4.2804498,-0.5718868,3.9600633,2.151432 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7394461339 -0.2926444596 0.2775316859 0 2.6276462028 -0.7865346267 -1.7290027334 0 0.0503802846 -0.9167207815 -0.7462613272 0 1.0955761436 1.0231758447 0.0778427772 0 1.106128419 1.7560502995 1.2249646821 0 1.122339473 3.1091087792 -0.5823138695 0 3.6220317347 -0.9483467806 0.5488739578 0 2.3718159037 -1.1159790048 -0.3643967138 0 1.0690977464 -0.439410987 0.1152969588 0 4.6664403656 -1.9762442456 0.0698088482 0 4.2415015618 0.4600011543 0.4659075698 0 3.2540591337 -1.2587676473 2.0109231412 0 1.0986833911 1.8485997536 -0.9882300426 0 -1.2753458787 -0.7204274837 -0.4275044667 0 1.1284534425 2.997302381 0.7757476371 0 -1.7350248646 -0.0979845635 0.7333900731 0 -2.1829088076 -1.2058865087 -1.3728467317 0 -3.1089684319 0.0288623968 0.9473530256 0 -3.5492999878 -1.0797958246 -1.1603147606 0 -4.0002642592 -0.4607128647 0.0033496037 0 2.1183450045 -2.1799027769 -0.3698371632 0 0.8683037831 -0.714333928 1.1500185763 0 4.9331087087 -1.8171510158 -0.9779858073 0 5.5785822858 -1.8922397801 0.6675792758 0 4.2884780848 -2.9985215527 0.1723449297 0 5.1407226206 0.4922952142 1.0878856714 0 3.5673791928 1.2375866734 0.8259700739 0 4.558024293 0.716357776 -0.5504592566 0 2.6319400528 -0.4762140874 2.4526902413 0 4.1650964761 -1.3308040815 2.6117421151 0 2.723442726 -2.2128727575 2.0957111478 0 3.1501623943 0.0233951844 -1.7761312744 0 1.0700261303 1.4908999843 -2.0046340499 0 1.1444255107 3.8449825836 1.4437478454 0 -1.0576745249 0.2988721475 1.4763209162 0 -1.8055167457 -1.6827556915 -2.2696268695 0 -3.4692656039 0.5126831284 1.8465817916 0 -4.252220466 -1.4576590863 -1.8920729257 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF6/ #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 triadimenol_RR CONF6 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.0839971143 38 38 38 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 -0.0452847133 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.618488 0.000000 5.912674 2.761345 0.000000 6.963389 2.981104 2.352612 0.000000 7.208098 4.183979 3.484830 1.361288 0.000000 7.706839 4.330922 4.169326 2.188067 2.257717 0.000000 9.388335 2.490724 3.799351 3.239097 3.755081 4.898060 0.000000 8.178174 1.426931 2.361056 2.529891 3.518037 4.411354 1.557306 0.000000 6.812058 2.439469 1.417001 1.463306 2.460241 3.616834 2.639029 1.544320 0.000000 10.543250 2.967796 4.805889 4.663438 5.285852 6.232715 1.541709 2.488753 3.912135 0.000000 10.011058 2.995999 4.574955 3.219411 3.476561 4.224418 1.540802 2.582410 3.316024 2.504548 0.000000 9.209841 3.821314 4.240592 3.688240 3.784239 5.508852 1.539270 2.537890 3.006460 2.505498 2.513221 0.000000 7.276475 3.135348 2.967235 1.348275 2.215141 1.324466 4.068524 3.286147 2.540402 5.336456 3.730955 4.826624 0.000000 4.539633 4.114804 1.377566 2.986101 3.812482 4.520864 4.998957 3.669092 2.422812 6.093375 5.712023 5.172161 3.542644 0.000000 7.631515 4.778993 4.335704 2.094117 1.320228 1.362670 4.673067 4.445780 3.500102 6.144255 4.028023 4.915078 2.105237 4.587764 0.000000 4.034983 5.056716 2.459140 3.114329 3.428009 4.492333 5.427266 4.371223 2.891663 6.704249 6.008474 5.279249 3.844876 1.395140 4.216883 0.000000 4.025757 4.841915 2.337479 4.221573 5.132198 5.492613 6.120186 4.665895 3.657541 7.041895 6.886890 6.404164 4.499629 1.397502 5.766140 2.421628 0.000000 2.733394 6.382515 3.707282 4.407142 4.563692 5.452684 6.813229 5.750682 4.285771 8.077594 7.378826 6.578548 4.976169 2.411191 5.176565 1.396278 2.786668 0.000000 2.735644 6.209998 3.627083 5.246942 5.950176 6.301208 7.373371 5.974480 4.833930 8.355550 8.106304 7.508294 5.496259 2.415993 6.500188 2.800297 1.388558 2.421834 0.000000 1.768665 6.858309 4.144585 5.308019 5.699266 6.271180 7.657335 6.416231 5.070643 8.798467 8.305924 7.569178 5.684666 2.770969 6.233636 2.407455 2.398329 1.387528 1.393107 0.000000 8.107140 2.012012 2.452305 3.392077 4.365742 5.386169 2.149845 1.093714 2.089399 2.593753 3.489320 2.793986 4.201304 3.694663 5.394043 4.516631 4.522778 5.825671 5.827288 6.366495 0.000000 6.678429 3.374798 2.075051 2.054301 2.482937 4.205261 2.828278 2.171479 1.089289 4.145493 3.636693 2.594107 3.345715 2.661550 3.739519 2.707542 3.989533 4.051186 4.998642 5.008206 2.453662 0.000000 10.853749 2.634645 4.970464 4.889671 5.680364 6.240717 2.192041 2.725501 4.245470 1.092839 2.783625 3.473410 5.304776 6.328565 6.382002 7.095657 7.153130 8.472880 8.516349 9.088900 2.902469 4.718818 0.000000 11.437159 3.959067 5.788920 5.380035 5.798581 6.814237 2.175572 3.457008 4.769820 1.093796 2.713207 2.758490 6.066719 7.039083 6.612335 7.530772 8.054512 8.901823 9.344490 9.707975 3.623841 4.879235 1.769226 0.000000 10.387112 3.356542 4.810323 5.135913 5.817329 6.920772 2.188411 2.739644 4.112993 1.094724 3.471277 2.734435 5.917458 6.041992 6.804392 6.708985 6.890574 8.030436 8.178524 8.670195 2.381927 4.227405 1.770437 1.770165 0.000000 10.938504 3.985702 5.591154 4.203003 4.230109 5.077862 2.161575 3.516037 4.288605 2.712031 1.093846 2.734542 4.742141 6.703211 4.740337 6.910138 7.910411 8.263893 9.112759 9.254301 4.289565 4.439975 3.105555 2.460566 3.708145 0.000000 9.447719 3.392352 4.413868 2.591424 2.546715 3.385864 2.204104 2.895793 3.091729 3.479716 1.090287 2.781019 3.123959 5.371872 3.007903 5.468803 6.623531 6.785968 7.743559 7.799369 3.899858 3.346642 3.801433 3.723686 4.346472 1.760531 0.000000 10.379863 2.715513 4.798347 3.532343 4.018542 4.186908 2.203601 2.858598 3.735190 2.765247 1.094946 3.487424 3.666150 6.008966 4.327065 6.474094 7.057728 7.842121 8.326272 8.656587 3.791172 4.307266 2.596562 3.054495 3.794131 1.753259 1.774152 0.000000 8.651307 4.193194 4.134222 3.201325 2.969582 4.934033 2.197204 2.900507 2.811981 3.473817 2.722957 1.092969 4.426688 4.860252 4.139798 4.708443 6.192732 5.956440 7.185113 7.070053 3.336614 2.205463 4.343159 3.724842 3.782344 3.015741 2.541334 3.761773 0.000000 10.228699 4.637030 5.327151 4.624265 4.561700 6.258849 2.167168 3.481294 4.075786 2.670087 2.795966 1.093692 5.698359 6.261629 5.596837 6.313437 7.495981 7.584913 8.590887 8.615909 3.714832 3.658622 3.703042 2.468384 2.957560 2.568594 3.184789 3.787451 1.762439 0.000000 8.866428 4.083143 4.111214 4.146535 4.373357 6.169184 2.190706 2.716422 3.131144 2.817004 3.479227 1.095016 5.352205 4.958258 5.606444 5.119239 6.092389 6.353040 7.157714 7.256464 2.538929 2.565442 3.806157 3.208456 2.601138 3.765221 3.772286 4.352964 1.775328 1.767116 0.000000 9.129214 0.965003 3.398985 2.942466 4.023275 3.880579 2.563707 1.974080 2.850004 3.115309 2.531479 3.999565 2.856698 4.685850 4.409480 5.493404 5.487752 6.825988 6.817555 7.384410 2.810130 3.783315 2.683942 3.941903 3.771512 3.519203 2.901597 1.991116 4.289650 4.702912 4.491564 0.000000 7.399880 2.772880 2.901692 2.134509 3.240666 2.155071 4.356955 3.343778 2.867091 5.409122 4.150251 5.334358 1.077890 3.588604 3.162781 4.229615 4.272400 5.321257 5.353459 5.792118 4.152870 3.854294 5.188508 6.238064 5.937388 5.208787 3.783287 3.857547 5.116332 6.233170 5.767543 2.555925 0.000000 8.115892 5.806655 5.354147 3.135391 2.100707 2.155673 5.469492 5.420979 4.486255 6.941108 4.691071 5.551622 3.146769 5.495439 1.079371 4.933846 6.672004 5.735899 7.284617 6.861603 6.366856 4.577105 7.230399 7.292455 7.637741 5.228531 3.612598 5.041608 4.680107 6.105525 6.294121 5.384713 4.175952 0.000000 4.868878 5.003379 2.765018 2.667742 2.620800 4.109485 4.931061 4.141431 2.630705 6.318221 5.397051 4.615527 3.622920 2.170462 3.542807 1.080854 3.412947 2.135537 3.880821 3.377195 4.431673 2.200557 6.811069 7.035264 6.415178 6.213568 4.763955 5.984831 3.894523 5.587697 4.581414 5.325432 4.250304 4.174351 0.000000 4.888377 4.555043 2.520279 4.609666 5.702213 5.863560 6.159674 4.626148 3.936645 6.888057 6.974309 6.640947 4.748350 2.144894 6.307569 3.396260 1.083533 3.870088 2.152885 3.387732 4.387829 4.447598 6.862614 7.949590 6.695613 8.015858 6.854132 7.014694 6.591437 7.720094 6.312581 5.264337 4.290811 7.283351 4.303283 0.000000 2.874750 7.186453 4.599341 4.922075 4.781903 5.807219 7.355620 6.454394 4.949805 8.691455 7.833579 6.954721 5.539584 3.391948 5.334701 2.149349 3.869485 1.082825 3.403501 2.151038 6.586647 4.561280 9.165490 9.435955 8.678376 8.643375 7.147133 8.380016 6.210475 7.890970 6.770551 7.561764 6.032739 5.705492 2.449200 4.952897 0.000000 2.876853 6.914446 4.485295 6.215629 6.982532 7.173335 8.259629 6.806497 5.777784 9.146607 9.021131 8.462693 6.354561 3.398566 7.477673 3.883046 2.148263 3.402809 1.082750 2.156388 6.589609 6.002218 9.237698 10.167859 8.920740 10.045390 8.706219 9.173150 8.199504 9.547338 8.070480 7.549983 6.085473 8.268585 4.963527 2.485875 4.298000 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162504 0.1561811 0.1425455 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= 556 RedAO= T EigKep= 1.06D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.41D-07 NBFU= 555 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= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53768000851 -1319.53768001 1 1.314781919146e+03 -6.530390414743e+03 2.178034877894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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 4.8759 254.28 0.0351 0.000 77 80 0.13331 77 81 0.20920 78 79 0.65500 -1319.35849398 2 Singlet-A 5.2667 235.41 0.0068 0.000 78 80 0.62460 78 81 -0.31521 3 Singlet-A 5.5213 224.56 0.2581 0.000 77 79 -0.23514 78 80 0.30184 78 81 0.57878 4 Singlet-A 5.6662 218.81 0.0016 0.000 78 82 0.44936 78 83 0.47458 78 84 0.22761 5 Singlet-A 5.9008 210.11 0.0030 0.000 78 82 -0.38861 78 83 0.50098 78 84 -0.28609 6 Singlet-A 6.1677 201.02 0.0261 0.000 74 79 -0.13588 74 80 0.37384 74 81 -0.19871 75 80 -0.11939 76 79 -0.34912 76 80 0.11888 77 79 0.23679 77 80 -0.20791 77 81 0.17202 7 Singlet-A 6.1894 200.32 0.0055 0.000 78 82 -0.35320 78 84 0.57354 78 88 -0.15162 8 Singlet-A 6.2257 199.15 0.0649 0.000 74 79 -0.13794 74 80 0.36983 74 81 -0.19846 76 79 0.48540 77 79 -0.20200 9 Singlet-A 6.2669 197.84 0.0462 0.000 74 80 0.18052 76 79 -0.27255 77 79 -0.20052 77 80 0.51107 77 81 -0.24410 10 Singlet-A 6.4179 193.19 0.1163 0.000 75 79 0.45494 75 80 -0.15338 76 80 0.33088 77 81 -0.28829 78 85 0.13084 PT48520.600S Wed Sep 8 11:35:55 2021 GINC-DUBNIO PAULAPLA 08-Sep-2021 0 Electronic spectrum triadimenol_RR CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.53768 RMSD=3.753e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7394461339 -0.2926444596 0.2775316859 0 2.6276462028 -0.7865346267 -1.7290027334 0 0.0503802846 -0.9167207815 -0.7462613272 0 1.0955761436 1.0231758447 0.0778427772 0 1.106128419 1.7560502995 1.2249646821 0 1.122339473 3.1091087792 -0.5823138695 0 3.6220317347 -0.9483467806 0.5488739578 0 2.3718159037 -1.1159790048 -0.3643967138 0 1.0690977464 -0.439410987 0.1152969588 0 4.6664403656 -1.9762442456 0.0698088482 0 4.2415015618 0.4600011543 0.4659075698 0 3.2540591337 -1.2587676473 2.0109231412 0 1.0986833911 1.8485997536 -0.9882300426 0 -1.2753458787 -0.7204274837 -0.4275044667 0 1.1284534425 2.997302381 0.7757476371 0 -1.7350248646 -0.0979845635 0.7333900731 0 -2.1829088076 -1.2058865087 -1.3728467317 0 -3.1089684319 0.0288623968 0.9473530256 0 -3.5492999878 -1.0797958246 -1.1603147606 0 -4.0002642592 -0.4607128647 0.0033496037 0 2.1183450045 -2.1799027769 -0.3698371632 0 0.8683037831 -0.714333928 1.1500185763 0 4.9331087087 -1.8171510158 -0.9779858073 0 5.5785822858 -1.8922397801 0.6675792758 0 4.2884780848 -2.9985215527 0.1723449297 0 5.1407226206 0.4922952142 1.0878856714 0 3.5673791928 1.2375866734 0.8259700739 0 4.558024293 0.716357776 -0.5504592566 0 2.6319400528 -0.4762140874 2.4526902413 0 4.1650964761 -1.3308040815 2.6117421151 0 2.723442726 -2.2128727575 2.0957111478 0 3.1501623943 0.0233951844 -1.7761312744 0 1.0700261303 1.4908999843 -2.0046340499 0 1.1444255107 3.8449825836 1.4437478454 0 -1.0576745249 0.2988721475 1.4763209162 0 -1.8055167457 -1.6827556915 -2.2696268695 0 -3.4692656039 0.5126831284 1.8465817916 0 -4.252220466 -1.4576590863 -1.8920729257 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/octanol/CONF6/ #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 triadimenol_RR CONF6 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 78 78 1718.0839971143 38 38 38 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 -0.0452847133 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.618488 0.000000 5.912674 2.761345 0.000000 6.963389 2.981104 2.352612 0.000000 7.208098 4.183979 3.484830 1.361288 0.000000 7.706839 4.330922 4.169326 2.188067 2.257717 0.000000 9.388335 2.490724 3.799351 3.239097 3.755081 4.898060 0.000000 8.178174 1.426931 2.361056 2.529891 3.518037 4.411354 1.557306 0.000000 6.812058 2.439469 1.417001 1.463306 2.460241 3.616834 2.639029 1.544320 0.000000 10.543250 2.967796 4.805889 4.663438 5.285852 6.232715 1.541709 2.488753 3.912135 0.000000 10.011058 2.995999 4.574955 3.219411 3.476561 4.224418 1.540802 2.582410 3.316024 2.504548 0.000000 9.209841 3.821314 4.240592 3.688240 3.784239 5.508852 1.539270 2.537890 3.006460 2.505498 2.513221 0.000000 7.276475 3.135348 2.967235 1.348275 2.215141 1.324466 4.068524 3.286147 2.540402 5.336456 3.730955 4.826624 0.000000 4.539633 4.114804 1.377566 2.986101 3.812482 4.520864 4.998957 3.669092 2.422812 6.093375 5.712023 5.172161 3.542644 0.000000 7.631515 4.778993 4.335704 2.094117 1.320228 1.362670 4.673067 4.445780 3.500102 6.144255 4.028023 4.915078 2.105237 4.587764 0.000000 4.034983 5.056716 2.459140 3.114329 3.428009 4.492333 5.427266 4.371223 2.891663 6.704249 6.008474 5.279249 3.844876 1.395140 4.216883 0.000000 4.025757 4.841915 2.337479 4.221573 5.132198 5.492613 6.120186 4.665895 3.657541 7.041895 6.886890 6.404164 4.499629 1.397502 5.766140 2.421628 0.000000 2.733394 6.382515 3.707282 4.407142 4.563692 5.452684 6.813229 5.750682 4.285771 8.077594 7.378826 6.578548 4.976169 2.411191 5.176565 1.396278 2.786668 0.000000 2.735644 6.209998 3.627083 5.246942 5.950176 6.301208 7.373371 5.974480 4.833930 8.355550 8.106304 7.508294 5.496259 2.415993 6.500188 2.800297 1.388558 2.421834 0.000000 1.768665 6.858309 4.144585 5.308019 5.699266 6.271180 7.657335 6.416231 5.070643 8.798467 8.305924 7.569178 5.684666 2.770969 6.233636 2.407455 2.398329 1.387528 1.393107 0.000000 8.107140 2.012012 2.452305 3.392077 4.365742 5.386169 2.149845 1.093714 2.089399 2.593753 3.489320 2.793986 4.201304 3.694663 5.394043 4.516631 4.522778 5.825671 5.827288 6.366495 0.000000 6.678429 3.374798 2.075051 2.054301 2.482937 4.205261 2.828278 2.171479 1.089289 4.145493 3.636693 2.594107 3.345715 2.661550 3.739519 2.707542 3.989533 4.051186 4.998642 5.008206 2.453662 0.000000 10.853749 2.634645 4.970464 4.889671 5.680364 6.240717 2.192041 2.725501 4.245470 1.092839 2.783625 3.473410 5.304776 6.328565 6.382002 7.095657 7.153130 8.472880 8.516349 9.088900 2.902469 4.718818 0.000000 11.437159 3.959067 5.788920 5.380035 5.798581 6.814237 2.175572 3.457008 4.769820 1.093796 2.713207 2.758490 6.066719 7.039083 6.612335 7.530772 8.054512 8.901823 9.344490 9.707975 3.623841 4.879235 1.769226 0.000000 10.387112 3.356542 4.810323 5.135913 5.817329 6.920772 2.188411 2.739644 4.112993 1.094724 3.471277 2.734435 5.917458 6.041992 6.804392 6.708985 6.890574 8.030436 8.178524 8.670195 2.381927 4.227405 1.770437 1.770165 0.000000 10.938504 3.985702 5.591154 4.203003 4.230109 5.077862 2.161575 3.516037 4.288605 2.712031 1.093846 2.734542 4.742141 6.703211 4.740337 6.910138 7.910411 8.263893 9.112759 9.254301 4.289565 4.439975 3.105555 2.460566 3.708145 0.000000 9.447719 3.392352 4.413868 2.591424 2.546715 3.385864 2.204104 2.895793 3.091729 3.479716 1.090287 2.781019 3.123959 5.371872 3.007903 5.468803 6.623531 6.785968 7.743559 7.799369 3.899858 3.346642 3.801433 3.723686 4.346472 1.760531 0.000000 10.379863 2.715513 4.798347 3.532343 4.018542 4.186908 2.203601 2.858598 3.735190 2.765247 1.094946 3.487424 3.666150 6.008966 4.327065 6.474094 7.057728 7.842121 8.326272 8.656587 3.791172 4.307266 2.596562 3.054495 3.794131 1.753259 1.774152 0.000000 8.651307 4.193194 4.134222 3.201325 2.969582 4.934033 2.197204 2.900507 2.811981 3.473817 2.722957 1.092969 4.426688 4.860252 4.139798 4.708443 6.192732 5.956440 7.185113 7.070053 3.336614 2.205463 4.343159 3.724842 3.782344 3.015741 2.541334 3.761773 0.000000 10.228699 4.637030 5.327151 4.624265 4.561700 6.258849 2.167168 3.481294 4.075786 2.670087 2.795966 1.093692 5.698359 6.261629 5.596837 6.313437 7.495981 7.584913 8.590887 8.615909 3.714832 3.658622 3.703042 2.468384 2.957560 2.568594 3.184789 3.787451 1.762439 0.000000 8.866428 4.083143 4.111214 4.146535 4.373357 6.169184 2.190706 2.716422 3.131144 2.817004 3.479227 1.095016 5.352205 4.958258 5.606444 5.119239 6.092389 6.353040 7.157714 7.256464 2.538929 2.565442 3.806157 3.208456 2.601138 3.765221 3.772286 4.352964 1.775328 1.767116 0.000000 9.129214 0.965003 3.398985 2.942466 4.023275 3.880579 2.563707 1.974080 2.850004 3.115309 2.531479 3.999565 2.856698 4.685850 4.409480 5.493404 5.487752 6.825988 6.817555 7.384410 2.810130 3.783315 2.683942 3.941903 3.771512 3.519203 2.901597 1.991116 4.289650 4.702912 4.491564 0.000000 7.399880 2.772880 2.901692 2.134509 3.240666 2.155071 4.356955 3.343778 2.867091 5.409122 4.150251 5.334358 1.077890 3.588604 3.162781 4.229615 4.272400 5.321257 5.353459 5.792118 4.152870 3.854294 5.188508 6.238064 5.937388 5.208787 3.783287 3.857547 5.116332 6.233170 5.767543 2.555925 0.000000 8.115892 5.806655 5.354147 3.135391 2.100707 2.155673 5.469492 5.420979 4.486255 6.941108 4.691071 5.551622 3.146769 5.495439 1.079371 4.933846 6.672004 5.735899 7.284617 6.861603 6.366856 4.577105 7.230399 7.292455 7.637741 5.228531 3.612598 5.041608 4.680107 6.105525 6.294121 5.384713 4.175952 0.000000 4.868878 5.003379 2.765018 2.667742 2.620800 4.109485 4.931061 4.141431 2.630705 6.318221 5.397051 4.615527 3.622920 2.170462 3.542807 1.080854 3.412947 2.135537 3.880821 3.377195 4.431673 2.200557 6.811069 7.035264 6.415178 6.213568 4.763955 5.984831 3.894523 5.587697 4.581414 5.325432 4.250304 4.174351 0.000000 4.888377 4.555043 2.520279 4.609666 5.702213 5.863560 6.159674 4.626148 3.936645 6.888057 6.974309 6.640947 4.748350 2.144894 6.307569 3.396260 1.083533 3.870088 2.152885 3.387732 4.387829 4.447598 6.862614 7.949590 6.695613 8.015858 6.854132 7.014694 6.591437 7.720094 6.312581 5.264337 4.290811 7.283351 4.303283 0.000000 2.874750 7.186453 4.599341 4.922075 4.781903 5.807219 7.355620 6.454394 4.949805 8.691455 7.833579 6.954721 5.539584 3.391948 5.334701 2.149349 3.869485 1.082825 3.403501 2.151038 6.586647 4.561280 9.165490 9.435955 8.678376 8.643375 7.147133 8.380016 6.210475 7.890970 6.770551 7.561764 6.032739 5.705492 2.449200 4.952897 0.000000 2.876853 6.914446 4.485295 6.215629 6.982532 7.173335 8.259629 6.806497 5.777784 9.146607 9.021131 8.462693 6.354561 3.398566 7.477673 3.883046 2.148263 3.402809 1.082750 2.156388 6.589609 6.002218 9.237698 10.167859 8.920740 10.045390 8.706219 9.173150 8.199504 9.547338 8.070480 7.549983 6.085473 8.268585 4.963527 2.485875 4.298000 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162504 0.1561811 0.1425455 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= 950 RedAO= T EigKep= 1.10D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 8.67D-07 NBFU= 947 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.54279261986 -1319.59993046814 -0.057137848280 -1319.59990105039 0.000029417752 -1319.60024371570 -0.000342665312 -1319.60028194026 -0.000038224567 -1319.60028567956 -0.000003739298 -1319.60028611695 -0.000000437391 -1319.60028615307 -0.000000036112 -1319.60028615793 -0.000000004862 -1319.60028615830 -0.000000000368 -1319.60028615841 -0.000000000118 -1319.60028615842 -0.000000000006 -1319.60028616 12 1.314503892041e+03 -6.530503606055e+03 2.178363490161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603712015 LenY= 6602566045 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. PT42107.900S Wed Sep 8 12:20:00 2021 GINC-DUBNIO PAULAPLA 08-Sep-2021 0 Single Point triadimenol_RR CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.6002862 RMSD=4.629e-09 Dipole=1.6042948,-0.8672694,0.5573503 Quadrupole=-1.1038631,-3.3922343,4.4960974,-0.6252533,3.7688803,2.1523688 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7394461339 -0.2926444596 0.2775316859 0 2.6276462028 -0.7865346267 -1.7290027334 0 0.0503802846 -0.9167207815 -0.7462613272 0 1.0955761436 1.0231758447 0.0778427772 0 1.106128419 1.7560502995 1.2249646821 0 1.122339473 3.1091087792 -0.5823138695 0 3.6220317347 -0.9483467806 0.5488739578 0 2.3718159037 -1.1159790048 -0.3643967138 0 1.0690977464 -0.439410987 0.1152969588 0 4.6664403656 -1.9762442456 0.0698088482 0 4.2415015618 0.4600011543 0.4659075698 0 3.2540591337 -1.2587676473 2.0109231412 0 1.0986833911 1.8485997536 -0.9882300426 0 -1.2753458787 -0.7204274837 -0.4275044667 0 1.1284534425 2.997302381 0.7757476371 0 -1.7350248646 -0.0979845635 0.7333900731 0 -2.1829088076 -1.2058865087 -1.3728467317 0 -3.1089684319 0.0288623968 0.9473530256 0 -3.5492999878 -1.0797958246 -1.1603147606 0 -4.0002642592 -0.4607128647 0.0033496037 0 2.1183450045 -2.1799027769 -0.3698371632 0 0.8683037831 -0.714333928 1.1500185763 0 4.9331087087 -1.8171510158 -0.9779858073 0 5.5785822858 -1.8922397801 0.6675792758 0 4.2884780848 -2.9985215527 0.1723449297 0 5.1407226206 0.4922952142 1.0878856714 0 3.5673791928 1.2375866734 0.8259700739 0 4.558024293 0.716357776 -0.5504592566 0 2.6319400528 -0.4762140874 2.4526902413 0 4.1650964761 -1.3308040815 2.6117421151 0 2.723442726 -2.2128727575 2.0957111478 0 3.1501623943 0.0233951844 -1.7761312744 0 1.0700261303 1.4908999843 -2.0046340499 0 1.1444255107 3.8449825836 1.4437478454 0 -1.0576745249 0.2988721475 1.4763209162 0 -1.8055167457 -1.6827556915 -2.2696268695 0 -3.4692656039 0.5126831284 1.8465817916 0 -4.252220466 -1.4576590863 -1.8920729257