Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF137 octanol EM64L-G16RevC.01 29-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614616/Gau-32017.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614616/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF137/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 tebuconazole CONF137 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7344 1.4073 0.9661 1.3367 1.4424 1.3331 1.3102 1.3126 1.3448 1.5627 1.5429 1.567 1.5327 1.5342 1.5312 1.532 1.092 1.0937 1.0878 1.0903 1.0918 1.0904 1.091 1.0902 1.0921 1.0911 1.0919 1.0906 1.0922 1.5024 1.094 1.0915 1.3919 1.3927 1.0784 1.3872 1.0837 1.3866 1.0837 1.0789 1.3855 1.0818 1.3859 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 110.3103 120.2495 109.5147 130.2196 102.9648 102.7396 105.6829 110.5396 111.273 111.4621 111.4441 106.5219 110.8182 110.642 111.121 107.368 108.5789 108.1872 113.7546 110.3476 109.2617 107.9862 109.1087 106.0906 114.7634 107.4168 106.5625 111.359 110.377 105.8692 109.7341 112.2399 112.8201 107.2682 106.0528 108.3966 112.331 109.4296 112.9908 107.1692 107.8948 106.7143 109.765 112.5422 113.0448 106.9388 106.5836 107.6158 111.1849 111.0091 109.6185 109.1175 109.1572 106.6324 121.1002 120.7381 118.1373 110.2287 123.2077 126.5616 121.3808 119.8361 118.7821 121.3931 119.8081 118.7975 114.5512 121.9342 123.5144 119.1093 120.2487 120.6416 119.0976 120.2348 120.6669 119.5719 119.5466 120.8811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 162.8893 -76.3784 41.7709 -178.9646 -0.284 -68.2176 167.3751 54.2785 113.411 -10.9963 -124.0928 0.168 -179.349 178.6754 -0.8416 0.3173 -179.8043 0.0249 179.5218 -0.2216 179.9022 -67.9381 51.0418 171.2454 171.9324 -69.0877 51.1159 53.0693 172.0492 -67.7472 45.2767 -76.2597 167.4624 162.5009 40.9645 -75.3134 -75.7387 162.7249 46.4471 16.1683 138.4673 -104.2444 -101.5147 20.7843 138.0726 136.7134 -100.9876 16.3007 171.9895 52.8199 -69.9979 51.0528 -68.1168 169.0654 -65.7 175.1304 52.3126 -64.3865 176.713 57.9659 56.6612 -62.2393 179.0136 173.6708 54.7703 -63.9767 175.2346 -65.7956 56.3895 53.1082 172.0781 -65.7368 -63.1175 55.8523 178.0374 174.8637 53.1886 -64.3535 -62.2958 176.0291 58.487 52.5935 -69.0816 173.3763 -93.4248 84.7462 29.3464 -152.4826 145.5214 -36.3077 178.5449 -1.8241 0.3277 179.9586 -178.452 1.9629 -0.228 -179.8131 -0.2074 179.5618 -179.8421 -0.0729 0.0104 -179.6883 179.5997 -0.099 179.7631 -0.0205 -0.0052 -179.7887 -179.6666 0.117 0.0308 179.8144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1803.2665980939 43 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 9.65D-07 NBFU= 601 Berny optimization. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00156 0.00280 0.00333 0.00363 0.00406 0.00572 0.00794 0.01059 0.01600 0.01665 0.01897 0.02202 0.02224 0.02231 0.02251 0.02269 0.02270 0.02274 0.02279 0.02641 0.02657 0.03341 0.03833 0.04282 0.04592 0.04666 0.04775 0.05149 0.05242 0.05293 0.05315 0.05407 0.05548 0.05645 0.05657 0.05753 0.05914 0.07240 0.07307 0.08343 0.09252 0.09425 0.09698 0.10491 0.12495 0.12728 0.13600 0.14721 0.15346 0.15473 0.15905 0.15982 0.15996 0.15997 0.16000 0.16000 0.16003 0.16010 0.16030 0.16033 0.16067 0.16127 0.16199 0.16719 0.16907 0.19251 0.20821 0.22000 0.22193 0.22911 0.23212 0.23450 0.24073 0.24792 0.25000 0.25338 0.26797 0.27806 0.28601 0.29365 0.29628 0.30381 0.31800 0.32666 0.33293 0.33933 0.34459 0.34484 0.34573 0.34598 0.34606 0.34632 0.34659 0.34745 0.34795 0.34912 0.35072 0.35179 0.35345 0.35553 0.35580 0.35750 0.35780 0.35925 0.36174 0.36280 0.36832 0.38495 0.42575 0.43125 0.43745 0.45908 0.46943 0.47303 0.47910 0.49840 0.50334 0.52481 0.54408 0.55676 0.60406 0.63448 -2.49010289e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34655 2.71184 1.83101 2.57402 2.75545 2.53734 2.49940 2.50817 2.56820 2.97786 2.92745 2.97330 2.91191 2.91620 2.91209 2.91078 2.06241 2.06865 2.05504 2.05805 2.06734 2.06398 2.06392 2.06209 2.06785 2.06467 2.06752 2.06435 2.06751 2.85334 2.06724 2.06410 2.64424 2.64486 2.03731 2.63439 2.05109 2.63398 2.05083 2.03963 2.62769 2.04678 2.62789 2.04682 1.91598 2.09737 1.90643 2.27895 1.79863 1.79866 1.84455 1.91815 1.93579 1.94787 1.95651 1.86212 1.92784 1.92242 1.94138 1.88082 1.89795 1.89194 1.99481 1.91424 1.89882 1.88483 1.90614 1.86034 2.01247 1.87029 1.85202 1.93184 1.91854 1.87205 1.91360 1.94595 1.95587 1.88370 1.86601 1.89563 1.94530 1.90672 1.96351 1.88442 1.88630 1.87468 1.90807 1.95654 1.96464 1.87478 1.87112 1.88466 1.93994 1.93231 1.90245 1.90834 1.91301 1.86629 2.11137 2.10796 2.06314 1.92583 2.14588 2.21147 2.11874 2.08802 2.07642 2.11852 2.08748 2.07718 1.99518 2.12838 2.15962 2.07317 2.10647 2.10354 2.07340 2.10592 2.10386 2.08192 2.08186 2.11940 2.67836 -1.50071 0.55411 -3.12109 -0.00794 -1.18375 2.94033 0.94441 1.99321 -0.16589 -2.16182 0.00454 -3.13415 3.11375 -0.02494 0.00899 -3.13639 0.00090 3.13945 -0.00643 3.13903 -1.22359 0.85208 2.95024 2.97499 -1.23252 0.86564 0.88725 2.96292 -1.22210 0.77631 -1.34292 2.91164 2.81681 0.69758 -1.33105 -1.32372 2.84024 0.81161 0.38693 2.51324 -1.70506 -1.67035 0.45596 2.52084 2.47559 -1.68129 0.38359 2.96508 0.88011 -1.24896 0.86430 -1.22066 2.93345 -1.18307 3.01516 0.88609 -1.11990 3.08230 1.00206 0.98429 -1.09670 3.10625 3.03554 0.95455 -1.12568 3.02569 -1.18061 0.94830 0.89887 2.97575 -1.17852 -1.14140 0.93548 3.06440 3.08442 0.95983 -1.08840 -1.06341 3.09518 1.04696 0.95308 -1.17151 3.06346 -1.58360 1.51646 0.55491 -2.62822 2.59543 -0.58769 3.10311 -0.04247 0.00201 3.13961 -3.10241 0.04255 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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 3.34651 2.71183 1.83101 2.57403 2.75546 2.53734 2.49940 2.50816 2.56821 2.97785 2.92749 2.97332 2.91191 2.91620 2.91209 2.91077 2.06241 2.06864 2.05503 2.05804 2.06733 2.06398 2.06392 2.06209 2.06785 2.06467 2.06752 2.06435 2.06751 2.85333 2.06724 2.06410 2.64424 2.64486 2.03730 2.63439 2.05109 2.63397 2.05083 2.03963 2.62770 2.04678 2.62789 2.04682 1.91598 2.09735 1.90643 2.27897 1.79863 1.79866 1.84456 1.91815 1.93578 1.94787 1.95652 1.86211 1.92784 1.92243 1.94139 1.88082 1.89794 1.89194 1.99480 1.91423 1.89881 1.88483 1.90615 1.86034 2.01247 1.87029 1.85200 1.93185 1.91852 1.87208 1.91359 1.94594 1.95586 1.88371 1.86602 1.89563 1.94529 1.90671 1.96350 1.88443 1.88630 1.87468 1.90806 1.95654 1.96463 1.87478 1.87112 1.88466 1.93995 1.93231 1.90244 1.90834 1.91301 1.86628 2.11137 2.10796 2.06313 1.92584 2.14588 2.21147 2.11875 2.08801 2.07642 2.11852 2.08748 2.07718 1.99518 2.12839 2.15961 2.07318 2.10647 2.10354 2.07341 2.10593 2.10385 2.08193 2.08187 2.11938 2.67834 -1.50072 0.55408 -3.12132 -0.00801 -1.18374 2.94033 0.94437 1.99302 -0.16610 -2.16205 0.00462 -3.13408 3.11402 -0.02469 0.00903 -3.13638 0.00084 3.13941 -0.00642 3.13907 -1.22357 0.85210 2.95027 2.97500 -1.23251 0.86565 0.88726 2.96294 -1.22209 0.77628 -1.34294 2.91162 2.81679 0.69757 -1.33105 -1.32372 2.84024 0.81161 0.38696 2.51328 -1.70499 -1.67033 0.45598 2.52090 2.47561 -1.68126 0.38366 2.96507 0.88010 -1.24896 0.86429 -1.22068 2.93344 -1.18307 3.01515 0.88608 -1.11983 3.08237 1.00214 0.98436 -1.09663 3.10633 3.03561 0.95462 -1.12561 3.02572 -1.18059 0.94833 0.89890 2.97577 -1.17849 -1.14137 0.93550 3.06442 3.08438 0.95978 -1.08843 -1.06346 3.09513 1.04691 0.95305 -1.17155 3.06342 -1.58373 1.51633 0.55478 -2.62834 2.59531 -0.58781 3.10311 -0.04247 0.00201 3.13961 -3.10241 0.04255 -0.00123 -3.13945 -0.00227 3.13654 -3.13990 -0.00109 0.00073 -3.13779 3.13897 0.00045 3.14008 0.00175 0.00127 -3.13707 -3.13933 -0.00099 -0.00080 3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000381 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.379876e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7709 1.435 0.9689 1.3621 1.4581 1.3427 1.3226 1.3273 1.359 1.5758 1.5491 1.5734 1.5409 1.5432 1.541 1.5403 1.0914 1.0947 1.0875 1.0891 1.094 1.0922 1.0922 1.0912 1.0943 1.0926 1.0941 1.0924 1.0941 1.5099 1.0939 1.0923 1.3993 1.3996 1.0781 1.3941 1.0854 1.3938 1.0853 1.0793 1.3905 1.0831 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.7774 120.1702 109.2306 130.5742 103.0539 103.0557 105.685 109.9017 110.9128 111.605 112.0997 106.6915 110.4572 110.1468 111.2331 107.7633 108.7444 108.4002 114.2941 109.6777 108.7946 107.9928 109.2136 106.5894 115.3061 107.1595 106.1127 110.6863 109.9241 107.2607 109.641 111.4945 112.0633 107.9279 106.9145 108.6117 111.4574 109.2467 112.5006 107.9695 108.0767 107.4112 109.3244 112.1016 112.5654 107.4169 107.2071 107.9828 111.1502 110.7131 109.0023 109.34 109.6071 106.9303 120.9724 120.7773 118.2091 110.342 122.9499 126.7079 121.3951 119.6345 118.97 121.3822 119.6039 119.0137 114.3152 121.9474 123.737 118.784 120.6916 120.5242 118.7971 120.6605 120.5422 119.2852 119.2821 121.4325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 153.4588 -85.9841 31.7481 -178.825 -0.455 -67.8238 168.4688 54.1107 114.2025 -9.5049 -123.863 0.2601 -179.5737 178.4048 -1.429 0.5151 -179.702 0.0514 179.8774 -0.3682 179.8533 -70.1066 48.8208 169.0366 170.4544 -70.6183 49.5975 50.8356 169.7629 -70.0212 44.4794 -76.9436 166.8248 161.3913 39.9683 -76.2633 -75.8434 162.7335 46.5019 22.1695 143.9981 -97.6928 -95.7041 26.1244 144.4335 141.8407 -96.3307 21.9784 169.8864 50.4269 -71.56 49.5207 -69.9389 168.0743 -67.7847 172.7558 50.7689 -64.1655 176.6026 57.4141 56.3955 -62.8364 177.975 173.9237 54.6918 -64.4967 173.3594 -67.6442 54.3338 51.5016 170.498 -67.524 -65.3974 53.599 175.577 176.7241 54.994 -62.3604 -60.9289 177.3409 59.9865 54.6077 -67.1225 175.5231 -90.7334 86.8869 31.7937 -150.5859 148.7074 -33.6722 177.7951 -2.4335 0.1151 179.8865 -177.7551 2.4379 -0.0703 -179.8774 -0.1301 179.7108 -179.903 -0.0621 0.0421 -179.782 179.8502 0.0261 179.9133 0.1002 0.0722 -179.7409 -179.8702 -0.0571 -0.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0507261182 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.763983 0.000000 9.741732 2.707031 0.000000 9.645732 2.799463 1.336676 0.000000 11.737038 4.304134 2.170278 2.233636 0.000000 8.232873 1.407340 2.535689 3.134261 4.544014 0.000000 9.103576 2.368891 3.480413 4.347477 5.213576 1.562709 0.000000 6.708766 2.425878 3.679175 4.045321 5.799115 1.542913 2.566521 0.000000 8.676243 2.456912 1.442426 2.410368 3.582145 1.567024 2.586146 2.492247 0.000000 10.564318 2.935920 3.322757 4.319512 4.503169 2.548297 1.532721 3.915033 2.975400 0.000000 9.186151 2.760616 4.716422 5.333273 6.320106 2.546787 1.534181 3.125708 3.936964 2.471196 0.000000 8.843117 3.731721 4.317060 5.356420 6.144667 2.551650 1.531161 2.950237 3.132309 2.487799 2.482854 0.000000 6.022534 2.853929 3.998284 3.877185 5.973882 2.575243 3.928592 1.531986 3.158279 5.117321 4.357670 4.467470 0.000000 4.520417 4.302766 5.375007 5.258273 7.370497 3.894621 5.060590 2.503527 4.418935 6.391605 5.354433 5.281216 1.502380 0.000000 11.030847 3.708447 1.333082 2.180434 1.312608 3.601541 4.144769 4.891794 2.518129 3.482182 5.407262 4.920818 5.325297 6.698236 0.000000 3.988110 5.321317 5.812133 5.748871 7.779852 4.709921 5.886621 3.371178 4.839041 7.162876 6.411180 5.859141 2.520883 1.391899 7.087896 0.000000 3.987516 4.956364 6.503944 6.354018 8.482471 4.711054 5.662169 3.289532 5.538644 7.082337 5.588981 5.892932 2.517042 1.392670 7.823785 2.388558 0.000000 10.905629 3.784433 2.070993 1.310156 1.344792 4.248325 5.244946 5.309733 3.452620 4.866418 6.218217 6.297043 5.173667 6.549139 2.076036 7.005901 7.629103 0.000000 2.701713 6.624642 7.187589 7.123688 9.150987 5.999229 7.063862 4.573630 6.176826 8.407392 7.477106 6.886622 3.802248 2.423325 8.451151 1.387183 2.771356 8.369022 0.000000 2.701726 6.331814 7.762165 7.624615 9.760321 5.999147 6.874881 4.512192 6.743076 8.337007 6.777262 6.914076 3.799310 2.423607 9.082105 2.771693 1.386567 8.901787 2.410630 0.000000 1.734371 7.042964 8.045888 7.945278 10.045734 6.537963 7.485957 5.029512 7.002823 8.921476 7.625230 7.349901 4.288169 2.786060 9.347007 2.390325 2.390020 9.216196 1.385453 1.385882 0.000000 6.570325 2.825424 4.598870 4.952891 6.660582 2.178239 2.671439 1.091994 3.442586 4.161662 2.690557 2.994063 2.138361 2.739810 5.752656 3.793309 3.048452 6.183316 4.797794 4.226696 4.963267 0.000000 6.458539 3.347723 3.964736 4.525078 6.134646 2.165676 2.923660 1.093714 2.589381 4.241384 3.721112 2.747137 2.154116 2.681567 5.105927 3.123921 3.595716 5.774895 4.242620 4.603053 4.859276 1.746624 0.000000 9.156642 3.294707 2.050172 3.272608 3.891853 2.209192 2.609690 3.091145 1.087797 2.786584 4.123259 2.719699 4.020538 5.133449 2.636268 5.419110 6.238115 4.103220 6.680292 7.365202 7.545038 3.930903 2.883229 0.000000 7.913377 3.076117 2.041105 2.627709 4.103272 2.198699 3.422405 2.453749 1.090348 4.029218 4.682489 3.726001 2.744598 3.809564 3.186567 3.990205 5.072510 3.772119 5.320000 6.180053 6.270594 3.529931 2.329857 1.738047 0.000000 11.232246 3.847732 4.391393 5.388459 5.395461 3.492580 2.161300 4.718342 4.020093 1.091762 2.621967 2.764646 6.015284 7.213439 4.413037 8.014307 7.788116 5.859413 9.200718 9.001167 9.635651 4.775829 4.997380 3.702571 5.049038 0.000000 10.941000 2.606772 3.146058 3.899887 3.990024 2.761256 2.191664 4.244702 3.212099 1.090421 2.799524 3.459065 5.210787 6.599961 3.226172 7.463337 7.273168 4.284455 8.760290 8.596303 9.253827 4.522008 4.775739 3.308895 4.282803 1.757197 0.000000 10.830223 3.505455 2.987765 4.183315 4.041926 2.906265 2.199241 4.263589 2.738339 1.091018 3.445760 2.702750 5.426718 6.687261 2.889965 7.275009 7.539879 4.624118 8.534552 8.762267 9.196772 4.712324 4.380892 2.242086 3.770859 1.743851 1.769249 0.000000 9.673642 2.494812 4.734801 5.148782 6.101699 2.850788 2.193904 3.605515 4.247046 2.706266 1.090189 3.454847 4.567296 5.686456 5.377659 6.848181 5.876654 5.920068 7.963060 7.135663 8.076221 3.239355 4.399956 4.605766 5.041249 2.900881 2.592269 3.765120 0.000000 9.911561 3.785283 5.506810 6.243083 6.986826 3.493016 2.158968 4.071945 4.735266 2.709829 1.092117 2.662847 5.388293 6.301944 6.029832 7.309287 6.471282 7.041653 8.312536 7.577648 8.420765 3.574956 4.504354 4.717342 5.532502 2.400773 3.181800 3.665203 1.756177 0.000000 8.285544 3.091966 5.251549 5.754991 7.031232 2.809917 2.202712 2.810796 4.306795 3.454462 1.091130 2.790703 3.964687 4.720862 6.119822 5.831337 4.754934 6.775110 6.778346 5.867647 6.782226 2.041529 3.416897 4.584174 4.842408 3.659393 3.800943 4.340091 1.763546 1.751775 0.000000 9.690121 4.521867 5.119445 6.216091 6.750155 3.497861 2.160401 3.986455 4.071736 2.660883 2.736178 1.091869 5.512664 6.299519 5.526043 6.893601 6.807467 7.046402 7.862715 7.784916 8.258946 3.878031 3.807043 3.535648 4.749535 2.487659 3.702812 2.904608 3.711867 2.458589 3.170117 0.000000 7.936616 4.067921 4.954640 5.860319 6.934781 2.871838 2.194110 2.674035 3.628258 3.459187 2.717804 1.090574 4.171724 4.709833 5.738395 5.273680 5.178611 6.928910 6.164280 6.080694 6.515816 2.476244 2.334674 3.377983 3.972383 3.726812 4.337514 3.757553 3.762482 2.956028 2.579307 1.753679 0.000000 8.957392 4.118286 3.999368 5.158307 5.799510 2.805835 2.201534 3.231790 2.798769 2.812284 3.464748 1.092236 4.637786 5.436408 4.511408 5.783161 6.249493 6.054345 6.828656 7.229913 7.477472 3.579214 2.761337 2.086353 3.288058 3.230664 3.794341 2.586527 4.344014 3.697135 3.796218 1.750976 1.761619 0.000000 6.473397 3.051849 3.436689 3.176906 5.311212 2.790988 4.304246 2.178416 2.818680 5.272343 5.004715 4.859655 1.093982 2.128498 4.758963 2.644941 3.363565 4.455297 4.013676 4.523945 4.768444 3.058092 2.562409 3.748356 2.177296 6.269157 5.303865 5.397155 5.167185 6.037791 4.795255 5.936589 4.730941 4.812207 0.000000 6.470404 2.590576 4.265122 3.914158 6.046745 2.853913 4.155354 2.158986 3.684331 5.257716 4.298186 4.978629 1.091499 2.127154 5.558232 3.341183 2.669068 5.129292 4.506243 4.028459 4.765880 2.453092 3.054138 4.642983 3.484199 6.128655 5.156622 5.720381 4.260029 5.372130 3.907318 5.954849 4.746533 5.305435 1.752634 0.000000 8.667505 0.966062 2.456910 2.120545 3.942256 1.964106 3.221427 2.740159 2.514241 3.686349 3.717748 4.480868 2.673055 4.159243 3.555914 5.098783 4.931624 3.167199 6.435452 6.302221 6.936153 3.332644 3.627769 3.520534 2.906271 4.667959 3.266931 4.076435 3.416745 4.750333 3.962026 5.344389 4.781663 4.708875 2.594188 2.337688 0.000000 11.492236 4.288591 2.124810 3.208259 2.138314 3.943603 4.128988 5.262018 2.862083 3.255369 5.472528 4.672749 5.934476 7.256200 1.078425 7.597980 8.372748 3.132523 8.927762 9.600852 9.836036 6.065298 5.331386 2.549375 3.612131 4.031403 3.228456 2.404965 5.572288 5.927065 6.262321 5.119943 5.594861 4.159874 5.452188 6.261765 4.333247 0.000000 4.833847 5.296288 5.268176 5.249699 7.162670 4.593504 5.836487 3.481958 4.369752 6.969212 6.601306 5.777600 2.729384 2.147706 6.479021 1.083680 3.376027 6.452262 2.132186 3.855297 3.367241 4.160960 3.089603 4.893119 3.388597 7.878071 7.278914 6.925969 7.050362 7.499569 6.178769 6.837165 5.340935 5.512578 2.444728 3.668266 4.995938 6.972545 0.000000 4.833450 4.617850 6.558405 6.377194 8.471279 4.595586 5.424571 3.339379 5.665836 6.820460 5.089757 5.839923 2.722237 2.148093 7.850561 3.375709 1.083671 7.612885 3.854946 2.131793 3.367158 2.861295 3.902733 6.407155 5.390241 7.461088 6.925381 7.416509 5.249705 5.963480 4.215174 6.681974 5.172944 6.360402 3.702148 2.492130 4.684610 8.413275 4.279625 0.000000 11.322179 4.460006 3.110605 2.091841 2.138834 5.111613 6.170486 6.071970 4.434430 5.817604 7.018048 7.291425 5.723751 7.046306 3.118364 7.511729 8.073749 1.078874 8.840473 9.327091 9.656584 6.914284 6.608524 5.151502 4.649180 6.787151 5.136171 5.648791 6.609544 7.873852 7.531937 8.052616 7.879292 7.093313 4.976811 5.544993 3.728708 4.145592 6.987010 8.030568 0.000000 2.851863 7.454032 7.709258 7.674873 9.614350 6.746951 7.811323 5.386599 6.723556 9.101696 8.348718 7.520075 4.666273 3.400789 8.917207 2.146246 3.853111 8.874377 1.081767 3.392260 2.148816 5.704628 4.913319 7.141118 5.782832 9.908229 9.496548 9.122499 8.879011 9.159454 7.695917 8.487674 6.822072 7.331527 4.702940 5.440063 7.225907 9.357751 2.453945 4.936701 9.343376 0.000000 2.852164 6.986430 8.643480 8.487858 10.626905 6.746553 7.505051 5.293357 7.630007 8.985455 7.207622 7.564384 4.661870 3.401061 9.959518 3.853467 2.145559 9.752971 3.392379 1.081784 2.149482 4.834403 5.459793 8.252524 7.143741 9.576260 9.225817 9.498453 7.523873 7.944571 6.223776 8.358730 6.686913 7.986285 5.465015 4.726442 7.013733 10.476067 4.937075 2.453360 10.150062 4.288337 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5380937 0.1169529 0.1041799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.808570 0.000000 9.932839 2.756814 0.000000 9.947013 2.807961 1.362113 0.000000 12.000139 4.401292 2.191691 2.253126 0.000000 8.286067 1.435045 2.561850 3.173496 4.597610 0.000000 9.141040 2.401096 3.468928 4.337656 5.199990 1.575814 0.000000 6.750257 2.443911 3.740822 4.158429 5.891122 1.549141 2.584710 0.000000 8.771730 2.479286 1.458124 2.444957 3.620394 1.573404 2.612352 2.505112 0.000000 10.612491 2.982858 3.250847 4.230078 4.409968 2.560265 1.540916 3.932956 2.979148 0.000000 9.210176 2.756525 4.699473 5.298454 6.296326 2.557294 1.543186 3.155738 3.958155 2.491341 0.000000 8.859441 3.772079 4.337866 5.400785 6.148088 2.572319 1.541011 2.961279 3.191838 2.505047 2.501485 0.000000 6.072861 2.867856 4.114592 4.063546 6.145972 2.595351 3.956113 1.540316 3.185813 5.149686 4.378568 4.491735 0.000000 4.563561 4.316033 5.513055 5.482039 7.568000 3.919015 5.086126 2.516103 4.467454 6.424445 5.370586 5.300231 1.509923 0.000000 11.210898 3.808962 1.342705 2.205219 1.327266 3.643761 4.136737 4.950480 2.544770 3.414377 5.400451 4.919874 5.447522 6.834735 0.000000 4.028186 5.348660 5.973973 6.024298 8.010284 4.729635 5.899924 3.362718 4.893580 7.185620 6.417633 5.856132 2.532277 1.399274 7.239325 0.000000 4.028119 4.956935 6.629793 6.547544 8.663522 4.741707 5.695583 3.325783 5.591734 7.122271 5.610105 5.924567 2.530117 1.399599 7.952576 2.401729 0.000000 11.238764 3.838305 2.102030 1.322628 1.359035 4.302008 5.231440 5.430007 3.496654 4.762911 6.180309 6.325148 5.379972 6.794798 2.103227 7.304860 7.847244 0.000000 2.734733 6.652366 7.356233 7.410561 9.392351 6.022025 7.075188 4.572595 6.239513 8.429003 7.480061 6.877501 3.820425 2.435925 8.607564 1.394061 2.787408 8.684089 0.000000 2.734775 6.338166 7.903027 7.845892 9.960554 6.031121 6.903368 4.544690 6.805842 8.373943 6.792109 6.935693 3.818719 2.435862 9.221071 2.787190 1.393840 9.149402 2.425728 0.000000 1.770916 7.054167 8.198828 8.201673 10.266547 6.559099 7.497406 5.038606 7.062383 8.942873 7.625054 7.346184 4.302004 2.792647 9.491491 2.396605 2.396665 9.501059 1.390516 1.390618 0.000000 6.588340 2.834601 4.643190 5.045024 6.733642 2.174757 2.670041 1.091382 3.448975 4.169932 2.713076 2.969714 2.145285 2.739942 5.794461 3.764853 3.081286 6.283438 4.772663 4.248077 4.951799 0.000000 6.519996 3.366209 4.009671 4.637124 6.198319 2.165841 2.942779 1.094681 2.595237 4.248584 3.765881 2.767026 2.163492 2.710213 5.131209 3.114561 3.662412 5.883273 4.247125 4.667138 4.889627 1.752613 0.000000 9.176451 3.337437 2.060191 3.306533 3.927178 2.206143 2.646516 3.056440 1.087478 2.833059 4.162462 2.772724 4.001758 5.122433 2.657853 5.395041 6.243069 4.146032 6.661714 7.371509 7.533599 3.894080 2.820615 0.000000 8.048648 3.041130 2.047835 2.648501 4.129095 2.197622 3.471371 2.478306 1.089071 4.044820 4.717570 3.846193 2.742911 3.862358 3.203195 4.071149 5.130275 3.802612 5.419471 6.261736 6.362492 3.555059 2.390662 1.752574 0.000000 11.276278 3.873517 4.318133 5.282673 5.270084 3.505030 2.168981 4.742074 4.038598 1.093989 2.630043 2.798670 6.045972 7.245281 4.332121 8.038336 7.824564 5.723602 9.222437 9.034206 9.654846 4.786138 5.023499 3.774573 5.088979 0.000000 10.975309 2.624881 3.003687 3.714018 3.842760 2.740497 2.191049 4.239485 3.153073 1.092211 2.825824 3.469899 5.214653 6.607828 3.116996 7.462944 7.291219 4.095640 8.762476 8.614733 9.257411 4.524992 4.754731 3.305638 4.211277 1.767865 0.000000 10.869371 3.573232 2.934992 4.130982 3.972155 2.918672 2.198096 4.266650 2.751202 1.092182 3.458491 2.696373 5.457351 6.715997 2.831193 7.291828 7.575129 4.558140 8.548403 8.793124 9.210736 4.699725 4.361396 2.293690 3.800050 1.756399 1.774040 0.000000 9.706890 2.463566 4.681292 5.055433 6.047594 2.843652 2.191840 3.628783 4.233606 2.712045 1.091210 3.467251 4.580703 5.699756 5.349742 6.855645 5.895936 5.831013 7.970878 7.153118 8.081413 3.273123 4.430975 4.621812 5.020953 2.889518 2.608303 3.770509 0.000000 9.920980 3.789079 5.482128 6.197233 6.937708 3.506185 2.166127 4.099753 4.764250 2.733566 1.094259 2.678212 5.408838 6.314819 6.006469 7.309238 6.488810 6.981402 8.305546 7.585375 8.410692 3.589887 4.549603 4.770709 5.585876 2.416734 3.224047 3.678235 1.767741 0.000000 8.293053 3.059050 5.245201 5.743079 7.026790 2.805236 2.205818 2.829303 4.320541 3.470559 1.092578 2.806671 3.963091 4.715720 6.121627 5.816296 4.758686 6.764070 6.761371 5.866189 6.764306 2.058720 3.464231 4.603543 4.874188 3.672928 3.816172 4.345815 1.767581 1.762561 0.000000 9.717946 4.558670 5.101582 6.216366 6.693341 3.515051 2.165084 4.009149 4.113411 2.659149 2.768433 1.094086 5.544823 6.330243 5.475323 6.898478 6.856396 7.018184 7.862218 7.824156 8.268625 3.877658 3.838773 3.580353 4.856663 2.509353 3.709015 2.868102 3.736351 2.492538 3.214434 0.000000 7.956670 4.097512 5.012967 5.951280 6.978189 2.900890 2.198827 2.701663 3.712409 3.472132 2.712742 1.092408 4.206198 4.738684 5.770958 5.283325 5.215447 7.003886 6.165360 6.105891 6.518346 2.448596 2.401672 3.439685 4.132986 3.746100 4.343245 3.756230 3.757358 2.939091 2.573453 1.762349 0.000000 8.942894 4.151128 4.021753 5.211296 5.814363 2.802940 2.205828 3.198036 2.847087 2.838100 3.479568 1.094079 4.626218 5.419882 4.514366 5.743258 6.248190 6.096039 6.784260 7.220193 7.441333 3.515156 2.718489 2.130037 3.403688 3.288901 3.800997 2.593972 4.349694 3.720655 3.798107 1.761321 1.768713 0.000000 6.530516 3.085830 3.587206 3.416669 5.526248 2.821361 4.344257 2.182020 2.854190 5.316802 5.034904 4.899186 1.093938 2.137897 4.914922 2.668290 3.372472 4.713199 4.042703 4.542968 4.788351 3.061653 2.554546 3.735589 2.153141 6.313625 5.311927 5.445718 5.184251 6.069901 4.800388 5.978212 4.783590 4.818622 0.000000 6.532729 2.568342 4.351169 4.053717 6.203269 2.850429 4.158737 2.158995 3.683170 5.269252 4.290535 4.981190 1.092272 2.140047 5.667049 3.368980 2.677133 5.305544 4.541192 4.049258 4.790605 2.461360 3.058469 4.613966 3.435356 6.130918 5.145333 5.736105 4.248117 5.364655 3.875777 5.965436 4.752612 5.278720 1.756609 0.000000 8.856415 0.968928 2.421948 2.062458 3.951848 1.984728 3.224811 2.830591 2.473008 3.643249 3.724063 4.508780 2.806957 4.302728 3.557955 5.246037 5.073026 3.155230 6.591532 6.453087 7.087884 3.432232 3.693721 3.489177 2.820082 4.614305 3.166625 4.045152 3.389609 4.750820 3.981042 5.355297 4.839073 4.713611 2.720426 2.464826 0.000000 11.601291 4.405287 2.130686 3.233122 2.152800 3.982322 4.132233 5.291144 2.884748 3.230685 5.487010 4.659581 6.018366 7.342957 1.078096 7.681887 8.460600 3.159218 9.011358 9.689824 9.916113 6.079564 5.315966 2.569670 3.628514 4.000164 3.196125 2.377242 5.580615 5.929042 6.273818 5.060771 5.605025 4.146042 5.562676 6.342253 4.342832 0.000000 4.876465 5.330934 5.437808 5.545946 7.406040 4.605926 5.841711 3.455420 4.418661 6.984038 6.602409 5.763744 2.736047 2.153599 6.635359 1.085391 3.389041 6.772223 2.141781 3.872545 3.377280 4.116192 3.042011 4.855012 3.468096 7.896445 7.268978 6.935712 7.051398 7.494576 6.157791 6.826514 5.343610 5.460987 2.470975 3.694991 5.131159 7.053762 0.000000 4.876663 4.604249 6.658116 6.519391 8.619741 4.627423 5.466820 3.390343 5.709441 6.866568 5.121730 5.886982 2.731748 2.153449 7.961101 3.388656 1.085252 7.780541 3.872627 2.141940 3.377489 2.928817 3.985487 6.418643 5.425360 7.502486 6.950006 7.458000 5.277310 5.994722 4.234469 6.749977 5.222777 6.374641 3.701559 2.484862 4.809548 8.497427 4.291231 0.000000 11.722890 4.499907 3.142627 2.103578 2.154354 5.165895 6.150519 6.208309 4.479065 5.700780 6.965815 7.318312 5.958839 7.334169 3.146157 7.867960 8.329604 1.079327 9.221089 9.621859 10.001747 7.031369 6.737572 5.194918 4.681518 6.627019 4.932666 5.575138 6.499835 7.794146 7.512698 8.018789 7.957395 7.136591 5.266544 5.750965 3.722613 4.173218 7.367757 8.223954 0.000000 2.872742 7.492052 7.893415 7.989397 9.878425 6.771623 7.819925 5.381410 6.793435 9.121572 8.348876 7.502881 4.689372 3.417472 9.086297 2.158219 3.870509 9.221093 1.083110 3.405752 2.153264 5.671181 4.905503 7.122396 5.898316 9.928675 9.498080 9.134424 8.885537 9.147398 7.675485 8.475179 6.815988 7.279928 4.742030 5.482386 7.386183 9.445081 2.472676 4.955715 9.764327 0.000000 2.873097 6.992510 8.779914 8.694622 10.819622 6.785677 7.542558 5.339090 7.696630 9.030927 7.231912 7.596827 4.686763 3.417305 10.096424 3.870312 2.157709 9.986468 3.405876 1.083128 2.153560 4.875867 5.540323 8.268846 7.226404 9.616773 9.255194 9.536837 7.552005 7.961796 6.235263 8.412129 6.720070 7.988077 5.486022 4.750507 7.166106 10.568194 4.955655 2.472610 10.426939 4.298266 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530498 0.1127114 0.1016864 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= 615 615 615 615 615 MxSgAt= 43 MxSgA2= 43. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1788.3440185270 43 43 43 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 -0.0504721641 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 623 A 602 A 602 949 623 82 82 1788.0350901603 43 43 43 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 -0.0505397489 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 623 A 602 A 602 949 623 82 82 1788.6535179299 43 43 43 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 -0.0507365066 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 623 A 602 A 602 949 623 82 82 1788.6665568670 43 43 43 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 -0.0506165456 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 623 A 602 A 602 949 623 82 82 1788.8084090652 43 43 43 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 -0.0507411887 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 623 A 602 A 602 949 623 82 82 1789.4591146034 43 43 43 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 -0.0506380174 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 623 A 602 A 602 949 623 82 82 1789.2302860223 43 43 43 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 -0.0506723134 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 623 A 602 A 602 949 623 82 82 1789.1933964669 43 43 43 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 -0.0507083134 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 623 A 602 A 602 949 623 82 82 1789.0931358330 43 43 43 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 -0.0507022637 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 623 A 602 A 602 949 623 82 82 1788.9129632535 43 43 43 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 -0.0506950481 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 623 A 602 A 602 949 623 82 82 1788.8511237779 43 43 43 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 -0.0506797868 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 623 A 602 A 602 949 623 82 82 1788.8984843085 43 43 43 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 -0.0506762923 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 623 A 602 A 602 949 623 82 82 1788.8906424328 43 43 43 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 -0.0506765170 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 623 A 602 A 602 949 623 82 82 1788.8928903789 43 43 43 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 -0.0506779563 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 623 A 602 A 602 949 623 82 82 1788.8892030421 43 43 43 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 -0.0506776745 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 623 A 602 A 602 949 623 82 82 1788.8853702057 43 43 43 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 -0.0506771610 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 623 A 602 A 602 949 623 82 82 1788.8864794776 43 43 43 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 -0.0506770161 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 623 A 602 A 602 949 623 82 82 1788.8820791748 43 43 43 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 -0.0506767806 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 623 A 602 A 602 949 623 82 82 1788.8844811462 43 43 43 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 -0.0506770578 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.34380185533 -1322.59314171284 -0.249339857507 -1322.92370434511 -0.330562632267 -1322.94031020606 -0.016605860954 -1322.95080802644 -0.010497820383 -1322.95123687410 -0.000428847658 -1322.95128561088 -0.000048736779 -1322.95128809867 -0.000002487784 -1322.95128834540 -0.000000246738 -1322.95128838772 -0.000000042320 -1322.95128838981 -0.000000002085 -1322.95128839029 -0.000000000484 -1322.95128839027 0.000000000021 -1322.95128839019 0.000000000081 -1322.95128839 14 1.318580972330e+03 -6.705582109487e+03 2.260839260144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. -1.74010175e-01 7.77305761e-01 -1.18195829e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010942404 0.009953174 -0.004850815 -0.001020150 -0.001820062 0.014667389 -0.004278778 0.006606280 -0.008926661 0.015484267 0.005572350 0.009193100 -0.006571641 -0.014331334 0.002967234 0.000880704 0.004308730 -0.011315178 -0.002704180 0.000799308 -0.000550050 0.000466131 0.003778724 -0.000769825 0.002038641 0.002372071 -0.008868961 -0.004331157 -0.003970787 -0.000096528 -0.001110270 0.004580982 0.003774581 -0.000603534 0.002503526 -0.005446006 0.002208573 -0.002509542 0.001431821 -0.001246127 -0.001862969 0.001469218 -0.011801397 0.002483050 -0.011648044 -0.000189535 -0.004000447 -0.002697013 -0.002358436 0.001630969 0.003914720 0.006309403 -0.010227147 0.012248609 0.002495276 -0.001817455 -0.004211376 0.000055172 0.004259056 0.002916093 -0.005656837 -0.005019736 0.002391601 -0.000373028 -0.000568767 0.000499789 -0.000097634 -0.000863201 -0.000505998 -0.000539540 -0.000189472 0.001201210 0.000217453 -0.000015048 0.001284345 -0.001319848 0.001441895 0.000065408 0.001337446 -0.000489528 0.001114910 0.001139145 -0.000680182 -0.000836102 0.000912314 -0.001425396 0.000632682 -0.001524920 0.000270339 -0.000884456 0.001268618 0.000242309 -0.000144531 -0.001732603 0.000248815 0.000416337 0.000877064 0.001053170 0.000489755 0.000671405 -0.001165482 -0.000474766 -0.000470228 -0.000195827 -0.000275828 -0.000941825 0.000054203 0.001010544 0.000869656 -0.001692137 0.000407883 0.000106850 0.000817004 0.000007451 -0.000440764 -0.001238128 -0.000302104 -0.000921669 -0.000105194 0.000905468 0.000383715 -0.000206057 0.000518220 0.000950647 0.000262873 -0.000859372 0.000619219 0.001155070 0.000135245 0.015484267 0.004301288 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95466371130 -1322.95466653506 -0.000002823759 -1322.95466655887 -0.000000023806 -1322.95466656244 -0.000000003572 -1322.95466656327 -0.000000000824 -1322.95466656312 0.000000000144 -1322.95466656329 -0.000000000170 -1322.95466656321 0.000000000078 -1322.95466656 8 1.317997513721e+03 -6.676386142446e+03 2.246605051766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT226561.100S Sun Aug 29 12:14:17 2021 -2.58836606e-01 6.49926941e-01 -1.27057473e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9546666 4.416E-9 3.188E-6 -1.7264266,-9.5430088,11.2694353,-14.3275556,8.776289,9.5250182 C01 [X(C16H22Cl1N3O1)] -0.7062822 0.13022 -1.2601467 -0.000002842 -0.000009347 -0.000002914 0.000001572 0.000003609 -0.000004301 -0.000002596 -0.000003933 -0.000003678 0.000001061 -0.000005075 -0.000000089 -0.000007198 0.000009448 0.000002510 -0.000003094 -0.000000605 0.000009606 0.000001252 0.000001659 0.000000161 0.000004421 0.000004799 -0.000001581 -0.000005656 0.000000938 -0.000001967 -0.000003473 0.000000034 0.000002553 0.000001428 0.000002897 0.000005736 0.000001660 0.000003018 0.000000429 0.000001862 0.000000146 -0.000002497 -0.000001315 -0.000003150 -0.000000668 0.000001154 -0.000002015 0.000007311 0.000002454 -0.000000636 -0.000003719 0.000003926 -0.000001386 -0.000004617 -0.000003212 0.000005531 -0.000000646 -0.000003078 -0.000006493 -0.000002321 0.000000596 -0.000005694 -0.000002692 0.000007932 0.000002996 -0.000006422 0.000000441 -0.000001121 0.000000859 -0.000001339 -0.000000994 0.000000010 -0.000002145 -0.000000505 0.000002739 -0.000003215 -0.000000552 0.000003599 0.000001640 0.000002978 0.000002783 0.000000580 0.000002714 0.000002468 -0.000001992 0.000004010 0.000003678 0.000002946 0.000001950 0.000000951 0.000003030 0.000001846 0.000002528 0.000001962 0.000001625 -0.000000847 0.000000173 0.000002365 0.000003381 -0.000000112 0.000000288 0.000001734 -0.000002675 0.000001798 0.000002527 -0.000000539 -0.000000828 -0.000001225 0.000001069 -0.000001219 -0.000001766 0.000000420 -0.000000696 -0.000001583 -0.000001382 -0.000000102 0.000000314 -0.000001366 -0.000002609 -0.000002428 0.000003582 -0.000001671 -0.000002121 -0.000002083 0.000000307 0.000000394 -0.000000187 -0.000003566 -0.000004016 0.000004339 -0.000002756 -0.000004172 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF137 octanol EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tebuconazole CONF137 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/tebuconazole/octanol/CONF137/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7709 1.435 0.9689 1.3621 1.4581 1.3427 1.3226 1.3273 1.359 1.5758 1.5491 1.5734 1.5409 1.5432 1.541 1.5403 1.0914 1.0947 1.0875 1.0891 1.094 1.0922 1.0922 1.0912 1.0943 1.0926 1.0941 1.0924 1.0941 1.5099 1.0939 1.0923 1.3993 1.3996 1.0781 1.3941 1.0854 1.3938 1.0853 1.0793 1.3905 1.0831 1.3906 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.7774 120.1702 109.2306 130.5742 103.0539 103.0557 105.685 109.9017 110.9128 111.605 112.0997 106.6915 110.4572 110.1468 111.2331 107.7633 108.7444 108.4002 114.2941 109.6777 108.7946 107.9928 109.2136 106.5894 115.3061 107.1595 106.1127 110.6863 109.9241 107.2607 109.641 111.4945 112.0633 107.9279 106.9145 108.6117 111.4574 109.2467 112.5006 107.9695 108.0767 107.4112 109.3244 112.1016 112.5654 107.4169 107.2071 107.9828 111.1502 110.7131 109.0023 109.34 109.6071 106.9303 120.9724 120.7773 118.2091 110.342 122.9499 126.7079 121.3951 119.6345 118.97 121.3822 119.6039 119.0137 114.3152 121.9474 123.737 118.784 120.6916 120.5242 118.7971 120.6605 120.5422 119.2852 119.2821 121.4325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 153.4588 -85.9841 31.7481 -178.825 -0.455 -67.8238 168.4688 54.1107 114.2025 -9.5049 -123.863 0.2601 -179.5737 178.4048 -1.429 0.5151 -179.702 0.0514 179.8774 -0.3682 179.8533 -70.1066 48.8208 169.0366 170.4544 -70.6183 49.5975 50.8356 169.7629 -70.0212 44.4794 -76.9436 166.8248 161.3913 39.9683 -76.2633 -75.8434 162.7335 46.5019 22.1695 143.9981 -97.6928 -95.7041 26.1244 144.4335 141.8407 -96.3307 21.9784 169.8864 50.4269 -71.56 49.5207 -69.9389 168.0743 -67.7847 172.7558 50.7689 -64.1655 176.6026 57.4141 56.3955 -62.8364 177.975 173.9237 54.6918 -64.4967 173.3594 -67.6442 54.3338 51.5016 170.498 -67.524 -65.3974 53.599 175.577 176.7241 54.994 -62.3604 -60.9289 177.3409 59.9865 54.6077 -67.1225 175.5231 -90.7334 86.8869 31.7937 -150.5859 148.7074 -33.6722 177.7951 -2.4335 0.1151 179.8865 -177.7551 2.4379 -0.0703 -179.8774 -0.1301 179.7108 -179.903 -0.0621 0.0421 -179.782 179.8502 0.0261 179.9133 0.1002 0.0722 -179.7409 -179.8702 -0.0571 -0.0459 179.7673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00182 0.00220 0.00312 0.00355 0.00433 0.00512 0.00709 0.00841 0.01521 0.01579 0.01713 0.01735 0.01893 0.02026 0.02228 0.02497 0.02572 0.02617 0.02868 0.02908 0.03597 0.03836 0.03987 0.04212 0.04373 0.04432 0.04464 0.04522 0.04548 0.04597 0.04683 0.04711 0.04793 0.04945 0.05309 0.05582 0.05803 0.06908 0.07303 0.07377 0.07660 0.08431 0.08578 0.08928 0.10800 0.10920 0.11181 0.11479 0.11690 0.11784 0.11831 0.11849 0.12402 0.12558 0.13167 0.13468 0.14065 0.14399 0.14642 0.14877 0.15047 0.15331 0.15631 0.16679 0.17904 0.18039 0.18474 0.18693 0.18742 0.19305 0.19482 0.20183 0.21177 0.21750 0.23556 0.23872 0.24789 0.25748 0.26189 0.26424 0.27240 0.27467 0.29180 0.30130 0.30896 0.31708 0.32168 0.32869 0.32924 0.33033 0.33113 0.33119 0.33253 0.33321 0.33561 0.33789 0.34014 0.34115 0.34221 0.34406 0.34722 0.35146 0.35285 0.35537 0.35623 0.35921 0.36078 0.36238 0.36888 0.37342 0.38152 0.40912 0.41047 0.41670 0.42840 0.46116 0.46166 0.46184 0.49505 0.50165 0.50822 0.56467 Angle between quadratic step and forces= 70.45 degrees. 1 2 0.00019293 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34655 2.71184 1.83101 2.57402 2.75545 2.53734 2.49940 2.50817 2.56820 2.97786 2.92745 2.97330 2.91191 2.91620 2.91209 2.91078 2.06241 2.06865 2.05504 2.05805 2.06734 2.06398 2.06392 2.06209 2.06785 2.06467 2.06752 2.06435 2.06751 2.85334 2.06724 2.06410 2.64424 2.64486 2.03731 2.63439 2.05109 2.63398 2.05083 2.03963 2.62769 2.04678 2.62789 2.04682 1.91598 2.09737 1.90643 2.27895 1.79863 1.79866 1.84455 1.91815 1.93579 1.94787 1.95651 1.86212 1.92784 1.92242 1.94138 1.88082 1.89795 1.89194 1.99481 1.91424 1.89882 1.88483 1.90614 1.86034 2.01247 1.87029 1.85202 1.93184 1.91854 1.87205 1.91360 1.94595 1.95587 1.88370 1.86601 1.89563 1.94530 1.90672 1.96351 1.88442 1.88630 1.87468 1.90807 1.95654 1.96464 1.87478 1.87112 1.88466 1.93994 1.93231 1.90245 1.90834 1.91301 1.86629 2.11137 2.10796 2.06314 1.92583 2.14588 2.21147 2.11874 2.08802 2.07642 2.11852 2.08748 2.07718 1.99518 2.12838 2.15962 2.07317 2.10647 2.10354 2.07340 2.10592 2.10386 2.08192 2.08186 2.11940 2.67836 -1.50071 0.55411 -3.12109 -0.00794 -1.18375 2.94033 0.94441 1.99321 -0.16589 -2.16182 0.00454 -3.13415 3.11375 -0.02494 0.00899 -3.13639 0.00090 3.13945 -0.00643 3.13903 -1.22359 0.85208 2.95024 2.97499 -1.23252 0.86564 0.88725 2.96292 -1.22210 0.77631 -1.34292 2.91164 2.81681 0.69758 -1.33105 -1.32372 2.84024 0.81161 0.38693 2.51324 -1.70506 -1.67035 0.45596 2.52084 2.47559 -1.68129 0.38359 2.96508 0.88011 -1.24896 0.86430 -1.22066 2.93345 -1.18307 3.01516 0.88609 -1.11990 3.08230 1.00206 0.98429 -1.09670 3.10625 3.03554 0.95455 -1.12568 3.02569 -1.18061 0.94830 0.89887 2.97575 -1.17852 -1.14140 0.93548 3.06440 3.08442 0.95983 -1.08840 -1.06341 3.09518 1.04696 0.95308 -1.17151 3.06346 -1.58360 1.51646 0.55491 -2.62822 2.59543 -0.58769 3.10311 -0.04247 0.00201 3.13961 -3.10241 0.04255 -0.00123 -3.13945 -0.00227 3.13655 -3.13990 -0.00108 0.00073 -3.13779 3.13898 0.00046 3.14008 0.00175 0.00126 -3.13707 -3.13933 -0.00100 -0.00080 3.13753 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00019 0.00021 0.00009 0.00009 0.00010 0.00009 0.00008 0.00009 0.00008 0.00008 0.00009 0.00006 0.00005 0.00006 0.00002 0.00002 0.00002 0.00005 0.00004 0.00005 -0.00028 -0.00028 -0.00027 -0.00026 -0.00027 -0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00013 -0.00015 -0.00016 -0.00030 -0.00002 0.00009 0.00007 0.00004 -0.00026 -0.00028 -0.00031 0.00003 0.00008 0.00034 0.00040 0.00001 -0.00001 -0.00002 -0.00008 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00008 0.00001 0.00002 0.00005 0.00002 0.00004 0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00019 0.00018 0.00021 0.00019 0.00018 0.00021 0.00019 0.00019 0.00021 0.00009 0.00009 0.00010 0.00009 0.00008 0.00009 0.00008 0.00008 0.00009 0.00006 0.00005 0.00006 0.00002 0.00002 0.00002 0.00005 0.00004 0.00005 -0.00028 -0.00028 -0.00027 -0.00026 -0.00027 -0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 3.34651 2.71181 1.83101 2.57403 2.75546 2.53734 2.49940 2.50816 2.56820 2.97785 2.92747 2.97333 2.91191 2.91620 2.91209 2.91077 2.06241 2.06864 2.05503 2.05804 2.06733 2.06398 2.06392 2.06208 2.06785 2.06467 2.06752 2.06435 2.06751 2.85333 2.06724 2.06410 2.64424 2.64486 2.03731 2.63439 2.05109 2.63397 2.05083 2.03963 2.62770 2.04678 2.62789 2.04682 1.91597 2.09736 1.90643 2.27897 1.79863 1.79866 1.84457 1.91813 1.93579 1.94786 1.95652 1.86212 1.92784 1.92242 1.94139 1.88083 1.89795 1.89194 1.99481 1.91421 1.89883 1.88483 1.90615 1.86035 2.01247 1.87029 1.85200 1.93186 1.91851 1.87208 1.91359 1.94595 1.95587 1.88371 1.86601 1.89564 1.94530 1.90671 1.96349 1.88443 1.88631 1.87467 1.90806 1.95654 1.96463 1.87478 1.87112 1.88467 1.93994 1.93231 1.90244 1.90835 1.91301 1.86628 2.11138 2.10796 2.06313 1.92584 2.14588 2.21146 2.11875 2.08801 2.07642 2.11852 2.08748 2.07718 1.99518 2.12838 2.15962 2.07318 2.10647 2.10354 2.07341 2.10593 2.10385 2.08193 2.08187 2.11938 2.67823 -1.50085 0.55395 -3.12138 -0.00796 -1.18366 2.94040 0.94445 1.99295 -0.16617 -2.16213 0.00456 -3.13407 3.11409 -0.02454 0.00900 -3.13640 0.00088 3.13937 -0.00642 3.13906 -1.22361 0.85207 2.95022 2.97498 -1.23253 0.86563 0.88725 2.96292 -1.22211 0.77629 -1.34292 2.91164 2.81680 0.69759 -1.33104 -1.32373 2.84025 0.81162 0.38697 2.51329 -1.70498 -1.67035 0.45598 2.52089 2.47561 -1.68125 0.38366 2.96505 0.88008 -1.24900 0.86428 -1.22070 2.93342 -1.18308 3.01513 0.88605 -1.11971 3.08248 1.00227 0.98448 -1.09652 3.10646 3.03574 0.95474 -1.12547 3.02578 -1.18053 0.94840 0.89896 2.97583 -1.17842 -1.14132 0.93556 3.06449 3.08448 0.95988 -1.08834 -1.06339 3.09520 1.04698 0.95313 -1.17147 3.06350 -1.58388 1.51619 0.55464 -2.62848 2.59517 -0.58795 3.10311 -0.04247 0.00201 3.13961 -3.10241 0.04256 -0.00122 -3.13944 -0.00227 3.13654 -3.13990 -0.00109 0.00073 -3.13779 3.13897 0.00045 3.14008 0.00175 0.00127 -3.13707 -3.13933 -0.00100 -0.00080 3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000813 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.782806e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7709 1.435 0.9689 1.3621 1.4581 1.3427 1.3226 1.3273 1.359 1.5758 1.5491 1.5734 1.5409 1.5432 1.541 1.5403 1.0914 1.0947 1.0875 1.0891 1.094 1.0922 1.0922 1.0912 1.0943 1.0926 1.0941 1.0924 1.0941 1.5099 1.0939 1.0923 1.3993 1.3996 1.0781 1.3941 1.0854 1.3938 1.0853 1.0793 1.3905 1.0831 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.7774 120.1702 109.2306 130.5742 103.0539 103.0557 105.685 109.9017 110.9128 111.605 112.0997 106.6915 110.4572 110.1468 111.2331 107.7633 108.7444 108.4002 114.2941 109.6777 108.7946 107.9928 109.2136 106.5894 115.3061 107.1595 106.1127 110.6863 109.9241 107.2607 109.641 111.4945 112.0633 107.9279 106.9145 108.6117 111.4574 109.2467 112.5006 107.9695 108.0767 107.4112 109.3244 112.1016 112.5654 107.4169 107.2071 107.9828 111.1502 110.7131 109.0023 109.34 109.6071 106.9303 120.9724 120.7773 118.2091 110.342 122.9499 126.7079 121.3951 119.6345 118.97 121.3822 119.6039 119.0137 114.3152 121.9474 123.737 118.784 120.6916 120.5242 118.7971 120.6605 120.5422 119.2852 119.2821 121.4325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 153.4588 -85.9841 31.7481 -178.825 -0.455 -67.8238 168.4688 54.1107 114.2025 -9.5049 -123.863 0.2601 -179.5737 178.4048 -1.429 0.5151 -179.702 0.0514 179.8774 -0.3682 179.8533 -70.1066 48.8208 169.0366 170.4544 -70.6183 49.5975 50.8356 169.7629 -70.0212 44.4794 -76.9436 166.8248 161.3913 39.9683 -76.2633 -75.8434 162.7335 46.5019 22.1695 143.9981 -97.6928 -95.7041 26.1244 144.4335 141.8407 -96.3307 21.9784 169.8864 50.4269 -71.56 49.5207 -69.9389 168.0743 -67.7847 172.7558 50.7689 -64.1655 176.6026 57.4141 56.3955 -62.8364 177.975 173.9237 54.6918 -64.4967 173.3594 -67.6442 54.3338 51.5016 170.498 -67.524 -65.3974 53.599 175.577 176.7241 54.994 -62.3604 -60.9289 177.3409 59.9865 54.6077 -67.1225 175.5231 -90.7334 86.8869 31.7937 -150.5859 148.7074 -33.6722 177.7951 -2.4335 0.1151 179.8865 -177.7551 2.4379 -0.0703 -179.8774 -0.1301 179.7108 -179.903 -0.0621 0.0421 -179.782 179.8502 0.0261 179.9133 0.1002 0.0722 -179.7409 -179.8702 -0.0571 -0.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 623 A 602 A 602 949 623 82 82 1788.8844811462 43 43 43 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 -0.0506770578 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.808570 0.000000 9.932839 2.756814 0.000000 9.947013 2.807961 1.362113 0.000000 12.000139 4.401292 2.191691 2.253126 0.000000 8.286067 1.435045 2.561850 3.173496 4.597610 0.000000 9.141040 2.401096 3.468928 4.337656 5.199990 1.575814 0.000000 6.750257 2.443911 3.740822 4.158429 5.891122 1.549141 2.584710 0.000000 8.771730 2.479286 1.458124 2.444957 3.620394 1.573404 2.612352 2.505112 0.000000 10.612491 2.982858 3.250847 4.230078 4.409968 2.560265 1.540916 3.932956 2.979148 0.000000 9.210176 2.756525 4.699473 5.298454 6.296326 2.557294 1.543186 3.155738 3.958155 2.491341 0.000000 8.859441 3.772079 4.337866 5.400785 6.148088 2.572319 1.541011 2.961279 3.191838 2.505047 2.501485 0.000000 6.072861 2.867856 4.114592 4.063546 6.145972 2.595351 3.956113 1.540316 3.185813 5.149686 4.378568 4.491735 0.000000 4.563561 4.316033 5.513055 5.482039 7.568000 3.919015 5.086126 2.516103 4.467454 6.424445 5.370586 5.300231 1.509923 0.000000 11.210898 3.808962 1.342705 2.205219 1.327266 3.643761 4.136737 4.950480 2.544770 3.414377 5.400451 4.919874 5.447522 6.834735 0.000000 4.028186 5.348660 5.973973 6.024298 8.010284 4.729635 5.899924 3.362718 4.893580 7.185620 6.417633 5.856132 2.532277 1.399274 7.239325 0.000000 4.028119 4.956935 6.629793 6.547544 8.663522 4.741707 5.695583 3.325783 5.591734 7.122271 5.610105 5.924567 2.530117 1.399599 7.952576 2.401729 0.000000 11.238764 3.838305 2.102030 1.322628 1.359035 4.302008 5.231440 5.430007 3.496654 4.762911 6.180309 6.325148 5.379972 6.794798 2.103227 7.304860 7.847244 0.000000 2.734733 6.652366 7.356233 7.410561 9.392351 6.022025 7.075188 4.572595 6.239513 8.429003 7.480061 6.877501 3.820425 2.435925 8.607564 1.394061 2.787408 8.684089 0.000000 2.734775 6.338166 7.903027 7.845892 9.960554 6.031121 6.903368 4.544690 6.805842 8.373943 6.792109 6.935693 3.818719 2.435862 9.221071 2.787190 1.393840 9.149402 2.425728 0.000000 1.770916 7.054167 8.198828 8.201673 10.266547 6.559099 7.497406 5.038606 7.062383 8.942873 7.625054 7.346184 4.302004 2.792647 9.491491 2.396605 2.396665 9.501059 1.390516 1.390618 0.000000 6.588340 2.834601 4.643190 5.045024 6.733642 2.174757 2.670041 1.091382 3.448975 4.169932 2.713076 2.969714 2.145285 2.739942 5.794461 3.764853 3.081286 6.283438 4.772663 4.248077 4.951799 0.000000 6.519996 3.366209 4.009671 4.637124 6.198319 2.165841 2.942779 1.094681 2.595237 4.248584 3.765881 2.767026 2.163492 2.710213 5.131209 3.114561 3.662412 5.883273 4.247125 4.667138 4.889627 1.752613 0.000000 9.176451 3.337437 2.060191 3.306533 3.927178 2.206143 2.646516 3.056440 1.087478 2.833059 4.162462 2.772724 4.001758 5.122433 2.657853 5.395041 6.243069 4.146032 6.661714 7.371509 7.533599 3.894080 2.820615 0.000000 8.048648 3.041130 2.047835 2.648501 4.129095 2.197622 3.471371 2.478306 1.089071 4.044820 4.717570 3.846193 2.742911 3.862358 3.203195 4.071149 5.130275 3.802612 5.419471 6.261736 6.362492 3.555059 2.390662 1.752574 0.000000 11.276278 3.873517 4.318133 5.282673 5.270084 3.505030 2.168981 4.742074 4.038598 1.093989 2.630043 2.798670 6.045972 7.245281 4.332121 8.038336 7.824564 5.723602 9.222437 9.034206 9.654846 4.786138 5.023499 3.774573 5.088979 0.000000 10.975309 2.624881 3.003687 3.714018 3.842760 2.740497 2.191049 4.239485 3.153073 1.092211 2.825824 3.469899 5.214653 6.607828 3.116996 7.462944 7.291219 4.095640 8.762476 8.614733 9.257411 4.524992 4.754731 3.305638 4.211277 1.767865 0.000000 10.869371 3.573232 2.934992 4.130982 3.972155 2.918672 2.198096 4.266650 2.751202 1.092182 3.458491 2.696373 5.457351 6.715997 2.831193 7.291828 7.575129 4.558140 8.548403 8.793124 9.210736 4.699725 4.361396 2.293690 3.800050 1.756399 1.774040 0.000000 9.706890 2.463566 4.681292 5.055433 6.047594 2.843652 2.191840 3.628783 4.233606 2.712045 1.091210 3.467251 4.580703 5.699756 5.349742 6.855645 5.895936 5.831013 7.970878 7.153118 8.081413 3.273123 4.430975 4.621812 5.020953 2.889518 2.608303 3.770509 0.000000 9.920980 3.789079 5.482128 6.197233 6.937708 3.506185 2.166127 4.099753 4.764250 2.733566 1.094259 2.678212 5.408838 6.314819 6.006469 7.309238 6.488810 6.981402 8.305546 7.585375 8.410692 3.589887 4.549603 4.770709 5.585876 2.416734 3.224047 3.678235 1.767741 0.000000 8.293053 3.059050 5.245201 5.743079 7.026790 2.805236 2.205818 2.829303 4.320541 3.470559 1.092578 2.806671 3.963091 4.715720 6.121627 5.816296 4.758686 6.764070 6.761371 5.866189 6.764306 2.058720 3.464231 4.603543 4.874188 3.672928 3.816172 4.345815 1.767581 1.762561 0.000000 9.717946 4.558670 5.101582 6.216366 6.693341 3.515051 2.165084 4.009149 4.113411 2.659149 2.768433 1.094086 5.544823 6.330243 5.475323 6.898478 6.856396 7.018184 7.862218 7.824156 8.268625 3.877658 3.838773 3.580353 4.856663 2.509353 3.709015 2.868102 3.736351 2.492538 3.214434 0.000000 7.956670 4.097512 5.012967 5.951280 6.978189 2.900890 2.198827 2.701663 3.712409 3.472132 2.712742 1.092408 4.206198 4.738684 5.770958 5.283325 5.215447 7.003886 6.165360 6.105891 6.518346 2.448596 2.401672 3.439685 4.132986 3.746100 4.343245 3.756230 3.757358 2.939091 2.573453 1.762349 0.000000 8.942894 4.151128 4.021753 5.211296 5.814363 2.802940 2.205828 3.198036 2.847087 2.838100 3.479568 1.094079 4.626218 5.419882 4.514366 5.743258 6.248190 6.096039 6.784260 7.220193 7.441333 3.515156 2.718489 2.130037 3.403688 3.288901 3.800997 2.593972 4.349694 3.720655 3.798107 1.761321 1.768713 0.000000 6.530516 3.085830 3.587206 3.416669 5.526248 2.821361 4.344257 2.182020 2.854190 5.316802 5.034904 4.899186 1.093938 2.137897 4.914922 2.668290 3.372472 4.713199 4.042703 4.542968 4.788351 3.061653 2.554546 3.735589 2.153141 6.313625 5.311927 5.445718 5.184251 6.069901 4.800388 5.978212 4.783590 4.818622 0.000000 6.532729 2.568342 4.351169 4.053717 6.203269 2.850429 4.158737 2.158995 3.683170 5.269252 4.290535 4.981190 1.092272 2.140047 5.667049 3.368980 2.677133 5.305544 4.541192 4.049258 4.790605 2.461360 3.058469 4.613966 3.435356 6.130918 5.145333 5.736105 4.248117 5.364655 3.875777 5.965436 4.752612 5.278720 1.756609 0.000000 8.856415 0.968928 2.421948 2.062458 3.951848 1.984728 3.224811 2.830591 2.473008 3.643249 3.724063 4.508780 2.806957 4.302728 3.557955 5.246037 5.073026 3.155230 6.591532 6.453087 7.087884 3.432232 3.693721 3.489177 2.820082 4.614305 3.166625 4.045152 3.389609 4.750820 3.981042 5.355297 4.839073 4.713611 2.720426 2.464826 0.000000 11.601291 4.405287 2.130686 3.233122 2.152800 3.982322 4.132233 5.291144 2.884748 3.230685 5.487010 4.659581 6.018366 7.342957 1.078096 7.681887 8.460600 3.159218 9.011358 9.689824 9.916113 6.079564 5.315966 2.569670 3.628514 4.000164 3.196125 2.377242 5.580615 5.929042 6.273818 5.060771 5.605025 4.146042 5.562676 6.342253 4.342832 0.000000 4.876465 5.330934 5.437808 5.545946 7.406040 4.605926 5.841711 3.455420 4.418661 6.984038 6.602409 5.763744 2.736047 2.153599 6.635359 1.085391 3.389041 6.772223 2.141781 3.872545 3.377280 4.116192 3.042011 4.855012 3.468096 7.896445 7.268978 6.935712 7.051398 7.494576 6.157791 6.826514 5.343610 5.460987 2.470975 3.694991 5.131159 7.053762 0.000000 4.876663 4.604249 6.658116 6.519391 8.619741 4.627423 5.466820 3.390343 5.709441 6.866568 5.121730 5.886982 2.731748 2.153449 7.961101 3.388656 1.085252 7.780541 3.872627 2.141940 3.377489 2.928817 3.985487 6.418643 5.425360 7.502486 6.950006 7.458000 5.277310 5.994722 4.234469 6.749977 5.222777 6.374641 3.701559 2.484862 4.809548 8.497427 4.291231 0.000000 11.722890 4.499907 3.142627 2.103578 2.154354 5.165895 6.150519 6.208309 4.479065 5.700780 6.965815 7.318312 5.958839 7.334169 3.146157 7.867960 8.329604 1.079327 9.221089 9.621859 10.001747 7.031369 6.737572 5.194918 4.681518 6.627019 4.932666 5.575138 6.499835 7.794146 7.512698 8.018789 7.957395 7.136591 5.266544 5.750965 3.722613 4.173218 7.367757 8.223954 0.000000 2.872742 7.492052 7.893415 7.989397 9.878425 6.771623 7.819925 5.381410 6.793435 9.121572 8.348876 7.502881 4.689372 3.417472 9.086297 2.158219 3.870509 9.221093 1.083110 3.405752 2.153264 5.671181 4.905503 7.122396 5.898316 9.928675 9.498080 9.134424 8.885537 9.147398 7.675485 8.475179 6.815988 7.279928 4.742030 5.482386 7.386183 9.445081 2.472676 4.955715 9.764327 0.000000 2.873097 6.992510 8.779914 8.694622 10.819622 6.785677 7.542558 5.339090 7.696630 9.030927 7.231912 7.596827 4.686763 3.417305 10.096424 3.870312 2.157709 9.986468 3.405876 1.083128 2.153560 4.875867 5.540323 8.268846 7.226404 9.616773 9.255194 9.536837 7.552005 7.961796 6.235263 8.412129 6.720070 7.988077 5.486022 4.750507 7.166106 10.568194 4.955655 2.472610 10.426939 4.298266 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530498 0.1127114 0.1016864 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95466656330 -1322.95466656325 0.000000000056 -1322.95466656 2 1.317997514442e+03 -6.676386145682e+03 2.246605054282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13326 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= 800000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.51D+02 7.71D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 5.12D+01 1.08D+00. 129 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.49D-01 6.78D-02. 129 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.84D-03 3.19D-03. 129 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 4.81D-06 2.07D-04. 106 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 9.02D-09 8.89D-06. 35 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.22D-11 2.54D-07. 4 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.16D-14 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 790 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.488 17.383 264.029 -4.997 9.960 268.983 384.453 19.756 286.602 -5.086 13.653 310.476 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147041.900S Sun Aug 29 14:47:48 2021 -2.58836604e-01 6.49927025e-01 -1.27057460e+00 3.66488312e+02 1.73831324e+01 2.64028708e+02 -4.99735362e+00 9.96011169e+00 2.68982659e+02 -0.0010 0.0005 0.0010 4.9442 6.6776 8.3650 19.5345 26.3337 31.2257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0762 26.0711 31.1408 46.3331 81.2057 91.6483 110.3440 136.8290 140.9190 182.1760 230.5576 232.4377 255.3364 265.1035 278.8683 302.2033 310.9792 332.2445 349.3325 362.3297 377.3935 386.4531 398.1240 405.4638 418.1142 423.8235 436.0761 440.7203 494.2247 530.7765 544.3009 587.8842 644.8271 655.1923 666.1155 689.1479 715.2250 738.9963 780.9964 790.6350 821.8842 827.1693 835.1639 861.5151 883.0603 889.1077 899.9263 943.3925 946.2885 951.2276 955.4277 963.7425 976.7978 984.1734 1003.3752 1026.1388 1026.5584 1035.1336 1045.0145 1071.3517 1091.4243 1095.7126 1122.2346 1139.7480 1150.5129 1195.7568 1204.4368 1215.5638 1227.6800 1232.6601 1241.1604 1245.8880 1254.0112 1292.9337 1304.9253 1316.9268 1323.2363 1334.2272 1348.9451 1367.1614 1380.5165 1399.2766 1402.8839 1404.0223 1415.0408 1433.4999 1434.6903 1473.5944 1480.7766 1485.7825 1488.9580 1489.9129 1494.8225 1502.8659 1505.2323 1514.5096 1516.1235 1526.0620 1533.1710 1611.4965 1628.3642 3023.5786 3027.4556 3033.4060 3038.2056 3043.6201 3077.7233 3080.4639 3085.2684 3089.1774 3096.1409 3096.6834 3100.5744 3108.4601 3110.9503 3155.6548 3163.8444 3166.4754 3195.6320 3196.7791 3249.5336 3267.8069 3700.6929 3.8810 5.8124 5.6912 6.4175 5.0207 3.1035 4.5895 4.3469 4.1826 4.1508 2.1163 1.6490 2.7252 2.3398 1.9723 2.9229 2.0505 2.5422 1.8431 2.9015 2.7973 3.1654 2.7036 5.1901 2.9107 1.5770 1.9612 1.7946 2.5418 2.8318 2.4766 3.8199 6.8713 4.3866 4.1423 3.3276 3.7596 3.6033 3.7108 1.5649 2.2381 2.5566 1.2532 2.5437 2.1506 1.4360 1.4154 1.8465 1.6943 2.0391 6.5749 1.3966 1.2058 1.3644 2.6317 4.0770 2.4615 2.5102 1.6251 2.2752 2.9005 1.9908 3.0822 1.4284 1.9316 1.5232 1.1291 1.6996 2.8071 2.0638 2.2729 3.0466 2.4457 2.5644 1.3835 2.7824 1.2996 2.3422 1.4839 1.5795 2.2436 1.4140 1.2865 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26 0.786 1.418 0.879 27 0.797 1.392 0.839 28 0.801 1.381 0.824 29 0.850 1.263 0.673 30 0.886 1.182 0.585 31 0.899 1.152 0.556 32 0.945 1.058 0.471 0.172573e+24 23.236972 53.505106 0.748226e+08 7.874033 18.130630 0.100000e+01 0.000000 0.000000 0.211577e+09 8.325469 19.170102 0.109011e+08 7.037470 16.204375 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9546666 1.478E-9 3.188E-6 0.3617524 0.3820046 -1322.5726619 -1322.5717177 -1322.6434329 -1.7264274,-9.5430088,11.2694362,-14.3275566,8.7762898,9.5250192 C01 [X(C16H22Cl1N3O1)] -0.7062823 0.1302201 -1.2601466 -0.6154603 -0.4682732 0.2304979 -0.4841444 -0.5853702 0.1917904 0.2440712 0.1986011 -0.2346939 -0.6946746 0.0126316 -0.1501125 -0.1247228 -0.9466602 0.2221792 -0.023304 0.2069972 -1.152082 -0.0850069 0.0060322 0.0594348 -0.1907744 -0.7745208 0.1713088 0.1383718 0.2860072 -0.2099979 -0.5611933 -0.4001955 -0.0507997 -0.1762681 -0.4892141 -0.064372 -0.13704 -0.3109452 -0.2467039 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0.000004414 0.000004796 -0.000001581 -0.000005658 0.000000943 -0.000001968 -0.000003473 0.000000034 0.000002553 0.000001427 0.000002897 0.000005736 0.000001660 0.000003017 0.000000430 0.000001874 0.000000150 -0.000002500 -0.000001330 -0.000003164 -0.000000659 0.000001152 -0.000002015 0.000007308 0.000002453 -0.000000647 -0.000003722 0.000003924 -0.000001381 -0.000004615 -0.000003206 0.000005538 -0.000000646 -0.000003081 -0.000006493 -0.000002315 0.000000601 -0.000005693 -0.000002701 0.000007939 0.000003013 -0.000006417 0.000000442 -0.000001123 0.000000858 -0.000001338 -0.000000993 0.000000009 -0.000002144 -0.000000505 0.000002740 -0.000003216 -0.000000552 0.000003599 0.000001639 0.000002978 0.000002783 0.000000580 0.000002714 0.000002468 -0.000001992 0.000004010 0.000003678 0.000002946 0.000001950 0.000000950 0.000003029 0.000001846 0.000002528 0.000001961 0.000001625 -0.000000847 0.000000172 0.000002365 0.000003381 -0.000000112 0.000000288 0.000001734 -0.000002675 0.000001798 0.000002527 -0.000000539 -0.000000826 -0.000001224 0.000001069 -0.000001219 -0.000001767 0.000000419 -0.000000694 -0.000001583 -0.000001383 -0.000000102 0.000000314 -0.000001366 -0.000002609 -0.000002429 0.000003582 -0.000001671 -0.000002120 -0.000002082 0.000000304 0.000000396 -0.000000185 -0.000003567 -0.000004019 0.000004339 -0.000002757 -0.000004172 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 29-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF137/ #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 tebuconazole CONF137 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 623 A 602 A 602 949 623 82 82 1788.8844811462 43 43 43 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 -0.0506770578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.808570 0.000000 9.932839 2.756814 0.000000 9.947013 2.807961 1.362113 0.000000 12.000139 4.401292 2.191691 2.253126 0.000000 8.286067 1.435045 2.561850 3.173496 4.597610 0.000000 9.141040 2.401096 3.468928 4.337656 5.199990 1.575814 0.000000 6.750257 2.443911 3.740822 4.158429 5.891122 1.549141 2.584710 0.000000 8.771730 2.479286 1.458124 2.444957 3.620394 1.573404 2.612352 2.505112 0.000000 10.612491 2.982858 3.250847 4.230078 4.409968 2.560265 1.540916 3.932956 2.979148 0.000000 9.210176 2.756525 4.699473 5.298454 6.296326 2.557294 1.543186 3.155738 3.958155 2.491341 0.000000 8.859441 3.772079 4.337866 5.400785 6.148088 2.572319 1.541011 2.961279 3.191838 2.505047 2.501485 0.000000 6.072861 2.867856 4.114592 4.063546 6.145972 2.595351 3.956113 1.540316 3.185813 5.149686 4.378568 4.491735 0.000000 4.563561 4.316033 5.513055 5.482039 7.568000 3.919015 5.086126 2.516103 4.467454 6.424445 5.370586 5.300231 1.509923 0.000000 11.210898 3.808962 1.342705 2.205219 1.327266 3.643761 4.136737 4.950480 2.544770 3.414377 5.400451 4.919874 5.447522 6.834735 0.000000 4.028186 5.348660 5.973973 6.024298 8.010284 4.729635 5.899924 3.362718 4.893580 7.185620 6.417633 5.856132 2.532277 1.399274 7.239325 0.000000 4.028119 4.956935 6.629793 6.547544 8.663522 4.741707 5.695583 3.325783 5.591734 7.122271 5.610105 5.924567 2.530117 1.399599 7.952576 2.401729 0.000000 11.238764 3.838305 2.102030 1.322628 1.359035 4.302008 5.231440 5.430007 3.496654 4.762911 6.180309 6.325148 5.379972 6.794798 2.103227 7.304860 7.847244 0.000000 2.734733 6.652366 7.356233 7.410561 9.392351 6.022025 7.075188 4.572595 6.239513 8.429003 7.480061 6.877501 3.820425 2.435925 8.607564 1.394061 2.787408 8.684089 0.000000 2.734775 6.338166 7.903027 7.845892 9.960554 6.031121 6.903368 4.544690 6.805842 8.373943 6.792109 6.935693 3.818719 2.435862 9.221071 2.787190 1.393840 9.149402 2.425728 0.000000 1.770916 7.054167 8.198828 8.201673 10.266547 6.559099 7.497406 5.038606 7.062383 8.942873 7.625054 7.346184 4.302004 2.792647 9.491491 2.396605 2.396665 9.501059 1.390516 1.390618 0.000000 6.588340 2.834601 4.643190 5.045024 6.733642 2.174757 2.670041 1.091382 3.448975 4.169932 2.713076 2.969714 2.145285 2.739942 5.794461 3.764853 3.081286 6.283438 4.772663 4.248077 4.951799 0.000000 6.519996 3.366209 4.009671 4.637124 6.198319 2.165841 2.942779 1.094681 2.595237 4.248584 3.765881 2.767026 2.163492 2.710213 5.131209 3.114561 3.662412 5.883273 4.247125 4.667138 4.889627 1.752613 0.000000 9.176451 3.337437 2.060191 3.306533 3.927178 2.206143 2.646516 3.056440 1.087478 2.833059 4.162462 2.772724 4.001758 5.122433 2.657853 5.395041 6.243069 4.146032 6.661714 7.371509 7.533599 3.894080 2.820615 0.000000 8.048648 3.041130 2.047835 2.648501 4.129095 2.197622 3.471371 2.478306 1.089071 4.044820 4.717570 3.846193 2.742911 3.862358 3.203195 4.071149 5.130275 3.802612 5.419471 6.261736 6.362492 3.555059 2.390662 1.752574 0.000000 11.276278 3.873517 4.318133 5.282673 5.270084 3.505030 2.168981 4.742074 4.038598 1.093989 2.630043 2.798670 6.045972 7.245281 4.332121 8.038336 7.824564 5.723602 9.222437 9.034206 9.654846 4.786138 5.023499 3.774573 5.088979 0.000000 10.975309 2.624881 3.003687 3.714018 3.842760 2.740497 2.191049 4.239485 3.153073 1.092211 2.825824 3.469899 5.214653 6.607828 3.116996 7.462944 7.291219 4.095640 8.762476 8.614733 9.257411 4.524992 4.754731 3.305638 4.211277 1.767865 0.000000 10.869371 3.573232 2.934992 4.130982 3.972155 2.918672 2.198096 4.266650 2.751202 1.092182 3.458491 2.696373 5.457351 6.715997 2.831193 7.291828 7.575129 4.558140 8.548403 8.793124 9.210736 4.699725 4.361396 2.293690 3.800050 1.756399 1.774040 0.000000 9.706890 2.463566 4.681292 5.055433 6.047594 2.843652 2.191840 3.628783 4.233606 2.712045 1.091210 3.467251 4.580703 5.699756 5.349742 6.855645 5.895936 5.831013 7.970878 7.153118 8.081413 3.273123 4.430975 4.621812 5.020953 2.889518 2.608303 3.770509 0.000000 9.920980 3.789079 5.482128 6.197233 6.937708 3.506185 2.166127 4.099753 4.764250 2.733566 1.094259 2.678212 5.408838 6.314819 6.006469 7.309238 6.488810 6.981402 8.305546 7.585375 8.410692 3.589887 4.549603 4.770709 5.585876 2.416734 3.224047 3.678235 1.767741 0.000000 8.293053 3.059050 5.245201 5.743079 7.026790 2.805236 2.205818 2.829303 4.320541 3.470559 1.092578 2.806671 3.963091 4.715720 6.121627 5.816296 4.758686 6.764070 6.761371 5.866189 6.764306 2.058720 3.464231 4.603543 4.874188 3.672928 3.816172 4.345815 1.767581 1.762561 0.000000 9.717946 4.558670 5.101582 6.216366 6.693341 3.515051 2.165084 4.009149 4.113411 2.659149 2.768433 1.094086 5.544823 6.330243 5.475323 6.898478 6.856396 7.018184 7.862218 7.824156 8.268625 3.877658 3.838773 3.580353 4.856663 2.509353 3.709015 2.868102 3.736351 2.492538 3.214434 0.000000 7.956670 4.097512 5.012967 5.951280 6.978189 2.900890 2.198827 2.701663 3.712409 3.472132 2.712742 1.092408 4.206198 4.738684 5.770958 5.283325 5.215447 7.003886 6.165360 6.105891 6.518346 2.448596 2.401672 3.439685 4.132986 3.746100 4.343245 3.756230 3.757358 2.939091 2.573453 1.762349 0.000000 8.942894 4.151128 4.021753 5.211296 5.814363 2.802940 2.205828 3.198036 2.847087 2.838100 3.479568 1.094079 4.626218 5.419882 4.514366 5.743258 6.248190 6.096039 6.784260 7.220193 7.441333 3.515156 2.718489 2.130037 3.403688 3.288901 3.800997 2.593972 4.349694 3.720655 3.798107 1.761321 1.768713 0.000000 6.530516 3.085830 3.587206 3.416669 5.526248 2.821361 4.344257 2.182020 2.854190 5.316802 5.034904 4.899186 1.093938 2.137897 4.914922 2.668290 3.372472 4.713199 4.042703 4.542968 4.788351 3.061653 2.554546 3.735589 2.153141 6.313625 5.311927 5.445718 5.184251 6.069901 4.800388 5.978212 4.783590 4.818622 0.000000 6.532729 2.568342 4.351169 4.053717 6.203269 2.850429 4.158737 2.158995 3.683170 5.269252 4.290535 4.981190 1.092272 2.140047 5.667049 3.368980 2.677133 5.305544 4.541192 4.049258 4.790605 2.461360 3.058469 4.613966 3.435356 6.130918 5.145333 5.736105 4.248117 5.364655 3.875777 5.965436 4.752612 5.278720 1.756609 0.000000 8.856415 0.968928 2.421948 2.062458 3.951848 1.984728 3.224811 2.830591 2.473008 3.643249 3.724063 4.508780 2.806957 4.302728 3.557955 5.246037 5.073026 3.155230 6.591532 6.453087 7.087884 3.432232 3.693721 3.489177 2.820082 4.614305 3.166625 4.045152 3.389609 4.750820 3.981042 5.355297 4.839073 4.713611 2.720426 2.464826 0.000000 11.601291 4.405287 2.130686 3.233122 2.152800 3.982322 4.132233 5.291144 2.884748 3.230685 5.487010 4.659581 6.018366 7.342957 1.078096 7.681887 8.460600 3.159218 9.011358 9.689824 9.916113 6.079564 5.315966 2.569670 3.628514 4.000164 3.196125 2.377242 5.580615 5.929042 6.273818 5.060771 5.605025 4.146042 5.562676 6.342253 4.342832 0.000000 4.876465 5.330934 5.437808 5.545946 7.406040 4.605926 5.841711 3.455420 4.418661 6.984038 6.602409 5.763744 2.736047 2.153599 6.635359 1.085391 3.389041 6.772223 2.141781 3.872545 3.377280 4.116192 3.042011 4.855012 3.468096 7.896445 7.268978 6.935712 7.051398 7.494576 6.157791 6.826514 5.343610 5.460987 2.470975 3.694991 5.131159 7.053762 0.000000 4.876663 4.604249 6.658116 6.519391 8.619741 4.627423 5.466820 3.390343 5.709441 6.866568 5.121730 5.886982 2.731748 2.153449 7.961101 3.388656 1.085252 7.780541 3.872627 2.141940 3.377489 2.928817 3.985487 6.418643 5.425360 7.502486 6.950006 7.458000 5.277310 5.994722 4.234469 6.749977 5.222777 6.374641 3.701559 2.484862 4.809548 8.497427 4.291231 0.000000 11.722890 4.499907 3.142627 2.103578 2.154354 5.165895 6.150519 6.208309 4.479065 5.700780 6.965815 7.318312 5.958839 7.334169 3.146157 7.867960 8.329604 1.079327 9.221089 9.621859 10.001747 7.031369 6.737572 5.194918 4.681518 6.627019 4.932666 5.575138 6.499835 7.794146 7.512698 8.018789 7.957395 7.136591 5.266544 5.750965 3.722613 4.173218 7.367757 8.223954 0.000000 2.872742 7.492052 7.893415 7.989397 9.878425 6.771623 7.819925 5.381410 6.793435 9.121572 8.348876 7.502881 4.689372 3.417472 9.086297 2.158219 3.870509 9.221093 1.083110 3.405752 2.153264 5.671181 4.905503 7.122396 5.898316 9.928675 9.498080 9.134424 8.885537 9.147398 7.675485 8.475179 6.815988 7.279928 4.742030 5.482386 7.386183 9.445081 2.472676 4.955715 9.764327 0.000000 2.873097 6.992510 8.779914 8.694622 10.819622 6.785677 7.542558 5.339090 7.696630 9.030927 7.231912 7.596827 4.686763 3.417305 10.096424 3.870312 2.157709 9.986468 3.405876 1.083128 2.153560 4.875867 5.540323 8.268846 7.226404 9.616773 9.255194 9.536837 7.552005 7.961796 6.235263 8.412129 6.720070 7.988077 5.486022 4.750507 7.166106 10.568194 4.955655 2.472610 10.426939 4.298266 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530498 0.1127114 0.1016864 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95466656307 -1322.95466656329 -0.000000000214 -1322.95466656 2 1.317997514212e+03 -6.676386145161e+03 2.246605053990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1997.700S Sun Aug 29 14:50:01 2021 GINC-COPERNICIO PAULAPLA 29-Aug-2021 0 Wavefunction tebuconazole CONF137 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9546666 RMSD=3.622e-10 Dipole=-0.7062822,0.1302201,-1.2601466 Quadrupole=-1.7264271,-9.5430092,11.2694364,-14.3275569,8.7762898,9.5250191 PG=C01 [X(C16H22Cl1N3O1)] 0 4.9599793325 4.1411833403 -1.3162008159 0 -1.6699246587 -0.8241456559 1.6805942723 0 -1.71225168 -3.0800765774 0.0966101213 0 -0.9384035218 -3.481361904 1.1432617464 0 -2.5122959587 -5.0304307497 0.696242126 0 -1.6995363957 -0.5246500273 0.2774619389 0 -3.125747985 0.0864032279 0.0022799223 0 -0.5720594133 0.4787790286 -0.0714847795 0 -1.43442118 -1.8179098291 -0.5785715452 0 -4.2107437577 -1.0005198918 0.1279916979 0 -3.4406453621 1.1877877001 1.0363080152 0 -3.2054542246 0.7050280137 -1.4068567524 0 0.7884485695 0.1525054986 0.572826737 0 1.8514724015 1.1262184264 0.1236807557 0 -2.6392795012 -4.0186802776 -0.1533886282 0 2.6347359706 0.8665026369 -1.0063693078 0 2.0454545716 2.3365858599 0.7991508329 0 -1.4618672057 -4.6510513217 1.4706099117 0 3.5873482716 1.7799734531 -1.4552650637 0 2.9913879685 3.2650047169 0.3678277635 0 3.7520081264 2.9722544135 -0.7589259222 0 -0.8625580221 1.4823195565 0.2441607307 0 -0.4560986063 0.5146337207 -1.1594156189 0 -2.0280631352 -1.8039354577 -1.489615828 0 -0.3874341689 -1.8581375373 -0.8756820145 0 -5.2007403361 -0.5351965792 0.1140738861 0 -4.11372814 -1.5565747514 1.0630403515 0 -4.1806130453 -1.7083514223 -0.703228845 0 -3.5029132937 0.7806027487 2.0467841438 0 -4.4061823388 1.643030967 0.7956926589 0 -2.6942763494 1.9856966815 1.0377260606 0 -4.235767101 1.0121894354 -1.6096642578 0 -2.5749620961 1.5919682774 -1.5026282527 0 -2.917537525 -0.0004452039 -2.1919818036 0 1.1007787281 -0.865627255 0.3227169541 0 0.6869511658 0.1961847857 1.6594955944 0 -1.0461080238 -1.5462586753 1.848605202 0 -3.3663580079 -3.9287452421 -0.9443117251 0 2.5047984656 -0.0658188109 -1.5467082204 0 1.4516329427 2.5603763721 1.6795285512 0 -1.0727169677 -5.2431284363 2.2848300607 0 4.1907259985 1.5652003272 -2.3287260414 0 3.134252235 4.1966253009 0.9015307145 Gaussian 16 29-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF137/ #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 tebuconazole CONF137 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 623 A 602 A 602 949 623 82 82 1788.8844811462 43 43 43 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 -0.0506770578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.808570 0.000000 9.932839 2.756814 0.000000 9.947013 2.807961 1.362113 0.000000 12.000139 4.401292 2.191691 2.253126 0.000000 8.286067 1.435045 2.561850 3.173496 4.597610 0.000000 9.141040 2.401096 3.468928 4.337656 5.199990 1.575814 0.000000 6.750257 2.443911 3.740822 4.158429 5.891122 1.549141 2.584710 0.000000 8.771730 2.479286 1.458124 2.444957 3.620394 1.573404 2.612352 2.505112 0.000000 10.612491 2.982858 3.250847 4.230078 4.409968 2.560265 1.540916 3.932956 2.979148 0.000000 9.210176 2.756525 4.699473 5.298454 6.296326 2.557294 1.543186 3.155738 3.958155 2.491341 0.000000 8.859441 3.772079 4.337866 5.400785 6.148088 2.572319 1.541011 2.961279 3.191838 2.505047 2.501485 0.000000 6.072861 2.867856 4.114592 4.063546 6.145972 2.595351 3.956113 1.540316 3.185813 5.149686 4.378568 4.491735 0.000000 4.563561 4.316033 5.513055 5.482039 7.568000 3.919015 5.086126 2.516103 4.467454 6.424445 5.370586 5.300231 1.509923 0.000000 11.210898 3.808962 1.342705 2.205219 1.327266 3.643761 4.136737 4.950480 2.544770 3.414377 5.400451 4.919874 5.447522 6.834735 0.000000 4.028186 5.348660 5.973973 6.024298 8.010284 4.729635 5.899924 3.362718 4.893580 7.185620 6.417633 5.856132 2.532277 1.399274 7.239325 0.000000 4.028119 4.956935 6.629793 6.547544 8.663522 4.741707 5.695583 3.325783 5.591734 7.122271 5.610105 5.924567 2.530117 1.399599 7.952576 2.401729 0.000000 11.238764 3.838305 2.102030 1.322628 1.359035 4.302008 5.231440 5.430007 3.496654 4.762911 6.180309 6.325148 5.379972 6.794798 2.103227 7.304860 7.847244 0.000000 2.734733 6.652366 7.356233 7.410561 9.392351 6.022025 7.075188 4.572595 6.239513 8.429003 7.480061 6.877501 3.820425 2.435925 8.607564 1.394061 2.787408 8.684089 0.000000 2.734775 6.338166 7.903027 7.845892 9.960554 6.031121 6.903368 4.544690 6.805842 8.373943 6.792109 6.935693 3.818719 2.435862 9.221071 2.787190 1.393840 9.149402 2.425728 0.000000 1.770916 7.054167 8.198828 8.201673 10.266547 6.559099 7.497406 5.038606 7.062383 8.942873 7.625054 7.346184 4.302004 2.792647 9.491491 2.396605 2.396665 9.501059 1.390516 1.390618 0.000000 6.588340 2.834601 4.643190 5.045024 6.733642 2.174757 2.670041 1.091382 3.448975 4.169932 2.713076 2.969714 2.145285 2.739942 5.794461 3.764853 3.081286 6.283438 4.772663 4.248077 4.951799 0.000000 6.519996 3.366209 4.009671 4.637124 6.198319 2.165841 2.942779 1.094681 2.595237 4.248584 3.765881 2.767026 2.163492 2.710213 5.131209 3.114561 3.662412 5.883273 4.247125 4.667138 4.889627 1.752613 0.000000 9.176451 3.337437 2.060191 3.306533 3.927178 2.206143 2.646516 3.056440 1.087478 2.833059 4.162462 2.772724 4.001758 5.122433 2.657853 5.395041 6.243069 4.146032 6.661714 7.371509 7.533599 3.894080 2.820615 0.000000 8.048648 3.041130 2.047835 2.648501 4.129095 2.197622 3.471371 2.478306 1.089071 4.044820 4.717570 3.846193 2.742911 3.862358 3.203195 4.071149 5.130275 3.802612 5.419471 6.261736 6.362492 3.555059 2.390662 1.752574 0.000000 11.276278 3.873517 4.318133 5.282673 5.270084 3.505030 2.168981 4.742074 4.038598 1.093989 2.630043 2.798670 6.045972 7.245281 4.332121 8.038336 7.824564 5.723602 9.222437 9.034206 9.654846 4.786138 5.023499 3.774573 5.088979 0.000000 10.975309 2.624881 3.003687 3.714018 3.842760 2.740497 2.191049 4.239485 3.153073 1.092211 2.825824 3.469899 5.214653 6.607828 3.116996 7.462944 7.291219 4.095640 8.762476 8.614733 9.257411 4.524992 4.754731 3.305638 4.211277 1.767865 0.000000 10.869371 3.573232 2.934992 4.130982 3.972155 2.918672 2.198096 4.266650 2.751202 1.092182 3.458491 2.696373 5.457351 6.715997 2.831193 7.291828 7.575129 4.558140 8.548403 8.793124 9.210736 4.699725 4.361396 2.293690 3.800050 1.756399 1.774040 0.000000 9.706890 2.463566 4.681292 5.055433 6.047594 2.843652 2.191840 3.628783 4.233606 2.712045 1.091210 3.467251 4.580703 5.699756 5.349742 6.855645 5.895936 5.831013 7.970878 7.153118 8.081413 3.273123 4.430975 4.621812 5.020953 2.889518 2.608303 3.770509 0.000000 9.920980 3.789079 5.482128 6.197233 6.937708 3.506185 2.166127 4.099753 4.764250 2.733566 1.094259 2.678212 5.408838 6.314819 6.006469 7.309238 6.488810 6.981402 8.305546 7.585375 8.410692 3.589887 4.549603 4.770709 5.585876 2.416734 3.224047 3.678235 1.767741 0.000000 8.293053 3.059050 5.245201 5.743079 7.026790 2.805236 2.205818 2.829303 4.320541 3.470559 1.092578 2.806671 3.963091 4.715720 6.121627 5.816296 4.758686 6.764070 6.761371 5.866189 6.764306 2.058720 3.464231 4.603543 4.874188 3.672928 3.816172 4.345815 1.767581 1.762561 0.000000 9.717946 4.558670 5.101582 6.216366 6.693341 3.515051 2.165084 4.009149 4.113411 2.659149 2.768433 1.094086 5.544823 6.330243 5.475323 6.898478 6.856396 7.018184 7.862218 7.824156 8.268625 3.877658 3.838773 3.580353 4.856663 2.509353 3.709015 2.868102 3.736351 2.492538 3.214434 0.000000 7.956670 4.097512 5.012967 5.951280 6.978189 2.900890 2.198827 2.701663 3.712409 3.472132 2.712742 1.092408 4.206198 4.738684 5.770958 5.283325 5.215447 7.003886 6.165360 6.105891 6.518346 2.448596 2.401672 3.439685 4.132986 3.746100 4.343245 3.756230 3.757358 2.939091 2.573453 1.762349 0.000000 8.942894 4.151128 4.021753 5.211296 5.814363 2.802940 2.205828 3.198036 2.847087 2.838100 3.479568 1.094079 4.626218 5.419882 4.514366 5.743258 6.248190 6.096039 6.784260 7.220193 7.441333 3.515156 2.718489 2.130037 3.403688 3.288901 3.800997 2.593972 4.349694 3.720655 3.798107 1.761321 1.768713 0.000000 6.530516 3.085830 3.587206 3.416669 5.526248 2.821361 4.344257 2.182020 2.854190 5.316802 5.034904 4.899186 1.093938 2.137897 4.914922 2.668290 3.372472 4.713199 4.042703 4.542968 4.788351 3.061653 2.554546 3.735589 2.153141 6.313625 5.311927 5.445718 5.184251 6.069901 4.800388 5.978212 4.783590 4.818622 0.000000 6.532729 2.568342 4.351169 4.053717 6.203269 2.850429 4.158737 2.158995 3.683170 5.269252 4.290535 4.981190 1.092272 2.140047 5.667049 3.368980 2.677133 5.305544 4.541192 4.049258 4.790605 2.461360 3.058469 4.613966 3.435356 6.130918 5.145333 5.736105 4.248117 5.364655 3.875777 5.965436 4.752612 5.278720 1.756609 0.000000 8.856415 0.968928 2.421948 2.062458 3.951848 1.984728 3.224811 2.830591 2.473008 3.643249 3.724063 4.508780 2.806957 4.302728 3.557955 5.246037 5.073026 3.155230 6.591532 6.453087 7.087884 3.432232 3.693721 3.489177 2.820082 4.614305 3.166625 4.045152 3.389609 4.750820 3.981042 5.355297 4.839073 4.713611 2.720426 2.464826 0.000000 11.601291 4.405287 2.130686 3.233122 2.152800 3.982322 4.132233 5.291144 2.884748 3.230685 5.487010 4.659581 6.018366 7.342957 1.078096 7.681887 8.460600 3.159218 9.011358 9.689824 9.916113 6.079564 5.315966 2.569670 3.628514 4.000164 3.196125 2.377242 5.580615 5.929042 6.273818 5.060771 5.605025 4.146042 5.562676 6.342253 4.342832 0.000000 4.876465 5.330934 5.437808 5.545946 7.406040 4.605926 5.841711 3.455420 4.418661 6.984038 6.602409 5.763744 2.736047 2.153599 6.635359 1.085391 3.389041 6.772223 2.141781 3.872545 3.377280 4.116192 3.042011 4.855012 3.468096 7.896445 7.268978 6.935712 7.051398 7.494576 6.157791 6.826514 5.343610 5.460987 2.470975 3.694991 5.131159 7.053762 0.000000 4.876663 4.604249 6.658116 6.519391 8.619741 4.627423 5.466820 3.390343 5.709441 6.866568 5.121730 5.886982 2.731748 2.153449 7.961101 3.388656 1.085252 7.780541 3.872627 2.141940 3.377489 2.928817 3.985487 6.418643 5.425360 7.502486 6.950006 7.458000 5.277310 5.994722 4.234469 6.749977 5.222777 6.374641 3.701559 2.484862 4.809548 8.497427 4.291231 0.000000 11.722890 4.499907 3.142627 2.103578 2.154354 5.165895 6.150519 6.208309 4.479065 5.700780 6.965815 7.318312 5.958839 7.334169 3.146157 7.867960 8.329604 1.079327 9.221089 9.621859 10.001747 7.031369 6.737572 5.194918 4.681518 6.627019 4.932666 5.575138 6.499835 7.794146 7.512698 8.018789 7.957395 7.136591 5.266544 5.750965 3.722613 4.173218 7.367757 8.223954 0.000000 2.872742 7.492052 7.893415 7.989397 9.878425 6.771623 7.819925 5.381410 6.793435 9.121572 8.348876 7.502881 4.689372 3.417472 9.086297 2.158219 3.870509 9.221093 1.083110 3.405752 2.153264 5.671181 4.905503 7.122396 5.898316 9.928675 9.498080 9.134424 8.885537 9.147398 7.675485 8.475179 6.815988 7.279928 4.742030 5.482386 7.386183 9.445081 2.472676 4.955715 9.764327 0.000000 2.873097 6.992510 8.779914 8.694622 10.819622 6.785677 7.542558 5.339090 7.696630 9.030927 7.231912 7.596827 4.686763 3.417305 10.096424 3.870312 2.157709 9.986468 3.405876 1.083128 2.153560 4.875867 5.540323 8.268846 7.226404 9.616773 9.255194 9.536837 7.552005 7.961796 6.235263 8.412129 6.720070 7.988077 5.486022 4.750507 7.166106 10.568194 4.955655 2.472610 10.426939 4.298266 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530498 0.1127114 0.1016864 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95466656307 -1322.95466656324 -0.000000000173 -1322.95466656 2 1.317997514212e+03 -6.676386145161e+03 2.246605053990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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 5.0765 244.23 0.0105 0.000 81 84 0.34477 82 83 0.61037 -1322.76810866 2 Singlet-A 5.5771 222.31 0.2789 0.000 81 83 -0.24983 82 84 0.65380 3 Singlet-A 5.7426 215.90 0.0017 0.000 82 85 0.57752 82 86 0.29130 82 87 -0.24155 4 Singlet-A 5.8183 213.09 0.0001 0.000 82 85 -0.38210 82 86 0.41783 82 87 -0.37658 5 Singlet-A 6.0569 204.70 0.0064 0.000 82 86 0.36185 82 87 0.47103 82 88 -0.36215 6 Singlet-A 6.1706 200.93 0.0411 0.000 79 83 0.22000 80 83 0.58091 81 83 0.13390 81 84 -0.22903 82 83 0.16596 7 Singlet-A 6.2518 198.32 0.1704 0.000 79 84 0.19267 80 84 0.54886 80 85 0.18147 81 83 0.24011 81 84 0.20143 8 Singlet-A 6.2821 197.36 0.0997 0.000 79 85 0.23062 80 84 -0.23531 80 85 0.56855 81 85 0.15573 9 Singlet-A 6.2961 196.92 0.0116 0.000 77 85 0.14754 78 85 0.63398 79 85 0.19916 10 Singlet-A 6.3353 195.71 0.2286 0.000 79 83 -0.17884 80 83 0.34653 80 84 -0.17764 81 84 0.44769 82 83 -0.25296 PT59709.600S Sun Aug 29 15:52:33 2021 GINC-COPERNICIO PAULAPLA 29-Aug-2021 0 Electronic spectrum tebuconazole CONF137 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9546666 RMSD=3.426e-10 PG=C01 [X(C16H22Cl1N3O1)] 0 4.9599793325 4.1411833403 -1.3162008159 0 -1.6699246587 -0.8241456559 1.6805942723 0 -1.71225168 -3.0800765774 0.0966101213 0 -0.9384035218 -3.481361904 1.1432617464 0 -2.5122959587 -5.0304307497 0.696242126 0 -1.6995363957 -0.5246500273 0.2774619389 0 -3.125747985 0.0864032279 0.0022799223 0 -0.5720594133 0.4787790286 -0.0714847795 0 -1.43442118 -1.8179098291 -0.5785715452 0 -4.2107437577 -1.0005198918 0.1279916979 0 -3.4406453621 1.1877877001 1.0363080152 0 -3.2054542246 0.7050280137 -1.4068567524 0 0.7884485695 0.1525054986 0.572826737 0 1.8514724015 1.1262184264 0.1236807557 0 -2.6392795012 -4.0186802776 -0.1533886282 0 2.6347359706 0.8665026369 -1.0063693078 0 2.0454545716 2.3365858599 0.7991508329 0 -1.4618672057 -4.6510513217 1.4706099117 0 3.5873482716 1.7799734531 -1.4552650637 0 2.9913879685 3.2650047169 0.3678277635 0 3.7520081264 2.9722544135 -0.7589259222 0 -0.8625580221 1.4823195565 0.2441607307 0 -0.4560986063 0.5146337207 -1.1594156189 0 -2.0280631352 -1.8039354577 -1.489615828 0 -0.3874341689 -1.8581375373 -0.8756820145 0 -5.2007403361 -0.5351965792 0.1140738861 0 -4.11372814 -1.5565747514 1.0630403515 0 -4.1806130453 -1.7083514223 -0.703228845 0 -3.5029132937 0.7806027487 2.0467841438 0 -4.4061823388 1.643030967 0.7956926589 0 -2.6942763494 1.9856966815 1.0377260606 0 -4.235767101 1.0121894354 -1.6096642578 0 -2.5749620961 1.5919682774 -1.5026282527 0 -2.917537525 -0.0004452039 -2.1919818036 0 1.1007787281 -0.865627255 0.3227169541 0 0.6869511658 0.1961847857 1.6594955944 0 -1.0461080238 -1.5462586753 1.848605202 0 -3.3663580079 -3.9287452421 -0.9443117251 0 2.5047984656 -0.0658188109 -1.5467082204 0 1.4516329427 2.5603763721 1.6795285512 0 -1.0727169677 -5.2431284363 2.2848300607 0 4.1907259985 1.5652003272 -2.3287260414 0 3.134252235 4.1966253009 0.9015307145 Gaussian 16 29-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF137/ #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 tebuconazole CONF137 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1151 A 1025 A 1025 1477 1151 82 82 1788.8844811462 43 43 43 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 -0.0506770578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.808570 0.000000 9.932839 2.756814 0.000000 9.947013 2.807961 1.362113 0.000000 12.000139 4.401292 2.191691 2.253126 0.000000 8.286067 1.435045 2.561850 3.173496 4.597610 0.000000 9.141040 2.401096 3.468928 4.337656 5.199990 1.575814 0.000000 6.750257 2.443911 3.740822 4.158429 5.891122 1.549141 2.584710 0.000000 8.771730 2.479286 1.458124 2.444957 3.620394 1.573404 2.612352 2.505112 0.000000 10.612491 2.982858 3.250847 4.230078 4.409968 2.560265 1.540916 3.932956 2.979148 0.000000 9.210176 2.756525 4.699473 5.298454 6.296326 2.557294 1.543186 3.155738 3.958155 2.491341 0.000000 8.859441 3.772079 4.337866 5.400785 6.148088 2.572319 1.541011 2.961279 3.191838 2.505047 2.501485 0.000000 6.072861 2.867856 4.114592 4.063546 6.145972 2.595351 3.956113 1.540316 3.185813 5.149686 4.378568 4.491735 0.000000 4.563561 4.316033 5.513055 5.482039 7.568000 3.919015 5.086126 2.516103 4.467454 6.424445 5.370586 5.300231 1.509923 0.000000 11.210898 3.808962 1.342705 2.205219 1.327266 3.643761 4.136737 4.950480 2.544770 3.414377 5.400451 4.919874 5.447522 6.834735 0.000000 4.028186 5.348660 5.973973 6.024298 8.010284 4.729635 5.899924 3.362718 4.893580 7.185620 6.417633 5.856132 2.532277 1.399274 7.239325 0.000000 4.028119 4.956935 6.629793 6.547544 8.663522 4.741707 5.695583 3.325783 5.591734 7.122271 5.610105 5.924567 2.530117 1.399599 7.952576 2.401729 0.000000 11.238764 3.838305 2.102030 1.322628 1.359035 4.302008 5.231440 5.430007 3.496654 4.762911 6.180309 6.325148 5.379972 6.794798 2.103227 7.304860 7.847244 0.000000 2.734733 6.652366 7.356233 7.410561 9.392351 6.022025 7.075188 4.572595 6.239513 8.429003 7.480061 6.877501 3.820425 2.435925 8.607564 1.394061 2.787408 8.684089 0.000000 2.734775 6.338166 7.903027 7.845892 9.960554 6.031121 6.903368 4.544690 6.805842 8.373943 6.792109 6.935693 3.818719 2.435862 9.221071 2.787190 1.393840 9.149402 2.425728 0.000000 1.770916 7.054167 8.198828 8.201673 10.266547 6.559099 7.497406 5.038606 7.062383 8.942873 7.625054 7.346184 4.302004 2.792647 9.491491 2.396605 2.396665 9.501059 1.390516 1.390618 0.000000 6.588340 2.834601 4.643190 5.045024 6.733642 2.174757 2.670041 1.091382 3.448975 4.169932 2.713076 2.969714 2.145285 2.739942 5.794461 3.764853 3.081286 6.283438 4.772663 4.248077 4.951799 0.000000 6.519996 3.366209 4.009671 4.637124 6.198319 2.165841 2.942779 1.094681 2.595237 4.248584 3.765881 2.767026 2.163492 2.710213 5.131209 3.114561 3.662412 5.883273 4.247125 4.667138 4.889627 1.752613 0.000000 9.176451 3.337437 2.060191 3.306533 3.927178 2.206143 2.646516 3.056440 1.087478 2.833059 4.162462 2.772724 4.001758 5.122433 2.657853 5.395041 6.243069 4.146032 6.661714 7.371509 7.533599 3.894080 2.820615 0.000000 8.048648 3.041130 2.047835 2.648501 4.129095 2.197622 3.471371 2.478306 1.089071 4.044820 4.717570 3.846193 2.742911 3.862358 3.203195 4.071149 5.130275 3.802612 5.419471 6.261736 6.362492 3.555059 2.390662 1.752574 0.000000 11.276278 3.873517 4.318133 5.282673 5.270084 3.505030 2.168981 4.742074 4.038598 1.093989 2.630043 2.798670 6.045972 7.245281 4.332121 8.038336 7.824564 5.723602 9.222437 9.034206 9.654846 4.786138 5.023499 3.774573 5.088979 0.000000 10.975309 2.624881 3.003687 3.714018 3.842760 2.740497 2.191049 4.239485 3.153073 1.092211 2.825824 3.469899 5.214653 6.607828 3.116996 7.462944 7.291219 4.095640 8.762476 8.614733 9.257411 4.524992 4.754731 3.305638 4.211277 1.767865 0.000000 10.869371 3.573232 2.934992 4.130982 3.972155 2.918672 2.198096 4.266650 2.751202 1.092182 3.458491 2.696373 5.457351 6.715997 2.831193 7.291828 7.575129 4.558140 8.548403 8.793124 9.210736 4.699725 4.361396 2.293690 3.800050 1.756399 1.774040 0.000000 9.706890 2.463566 4.681292 5.055433 6.047594 2.843652 2.191840 3.628783 4.233606 2.712045 1.091210 3.467251 4.580703 5.699756 5.349742 6.855645 5.895936 5.831013 7.970878 7.153118 8.081413 3.273123 4.430975 4.621812 5.020953 2.889518 2.608303 3.770509 0.000000 9.920980 3.789079 5.482128 6.197233 6.937708 3.506185 2.166127 4.099753 4.764250 2.733566 1.094259 2.678212 5.408838 6.314819 6.006469 7.309238 6.488810 6.981402 8.305546 7.585375 8.410692 3.589887 4.549603 4.770709 5.585876 2.416734 3.224047 3.678235 1.767741 0.000000 8.293053 3.059050 5.245201 5.743079 7.026790 2.805236 2.205818 2.829303 4.320541 3.470559 1.092578 2.806671 3.963091 4.715720 6.121627 5.816296 4.758686 6.764070 6.761371 5.866189 6.764306 2.058720 3.464231 4.603543 4.874188 3.672928 3.816172 4.345815 1.767581 1.762561 0.000000 9.717946 4.558670 5.101582 6.216366 6.693341 3.515051 2.165084 4.009149 4.113411 2.659149 2.768433 1.094086 5.544823 6.330243 5.475323 6.898478 6.856396 7.018184 7.862218 7.824156 8.268625 3.877658 3.838773 3.580353 4.856663 2.509353 3.709015 2.868102 3.736351 2.492538 3.214434 0.000000 7.956670 4.097512 5.012967 5.951280 6.978189 2.900890 2.198827 2.701663 3.712409 3.472132 2.712742 1.092408 4.206198 4.738684 5.770958 5.283325 5.215447 7.003886 6.165360 6.105891 6.518346 2.448596 2.401672 3.439685 4.132986 3.746100 4.343245 3.756230 3.757358 2.939091 2.573453 1.762349 0.000000 8.942894 4.151128 4.021753 5.211296 5.814363 2.802940 2.205828 3.198036 2.847087 2.838100 3.479568 1.094079 4.626218 5.419882 4.514366 5.743258 6.248190 6.096039 6.784260 7.220193 7.441333 3.515156 2.718489 2.130037 3.403688 3.288901 3.800997 2.593972 4.349694 3.720655 3.798107 1.761321 1.768713 0.000000 6.530516 3.085830 3.587206 3.416669 5.526248 2.821361 4.344257 2.182020 2.854190 5.316802 5.034904 4.899186 1.093938 2.137897 4.914922 2.668290 3.372472 4.713199 4.042703 4.542968 4.788351 3.061653 2.554546 3.735589 2.153141 6.313625 5.311927 5.445718 5.184251 6.069901 4.800388 5.978212 4.783590 4.818622 0.000000 6.532729 2.568342 4.351169 4.053717 6.203269 2.850429 4.158737 2.158995 3.683170 5.269252 4.290535 4.981190 1.092272 2.140047 5.667049 3.368980 2.677133 5.305544 4.541192 4.049258 4.790605 2.461360 3.058469 4.613966 3.435356 6.130918 5.145333 5.736105 4.248117 5.364655 3.875777 5.965436 4.752612 5.278720 1.756609 0.000000 8.856415 0.968928 2.421948 2.062458 3.951848 1.984728 3.224811 2.830591 2.473008 3.643249 3.724063 4.508780 2.806957 4.302728 3.557955 5.246037 5.073026 3.155230 6.591532 6.453087 7.087884 3.432232 3.693721 3.489177 2.820082 4.614305 3.166625 4.045152 3.389609 4.750820 3.981042 5.355297 4.839073 4.713611 2.720426 2.464826 0.000000 11.601291 4.405287 2.130686 3.233122 2.152800 3.982322 4.132233 5.291144 2.884748 3.230685 5.487010 4.659581 6.018366 7.342957 1.078096 7.681887 8.460600 3.159218 9.011358 9.689824 9.916113 6.079564 5.315966 2.569670 3.628514 4.000164 3.196125 2.377242 5.580615 5.929042 6.273818 5.060771 5.605025 4.146042 5.562676 6.342253 4.342832 0.000000 4.876465 5.330934 5.437808 5.545946 7.406040 4.605926 5.841711 3.455420 4.418661 6.984038 6.602409 5.763744 2.736047 2.153599 6.635359 1.085391 3.389041 6.772223 2.141781 3.872545 3.377280 4.116192 3.042011 4.855012 3.468096 7.896445 7.268978 6.935712 7.051398 7.494576 6.157791 6.826514 5.343610 5.460987 2.470975 3.694991 5.131159 7.053762 0.000000 4.876663 4.604249 6.658116 6.519391 8.619741 4.627423 5.466820 3.390343 5.709441 6.866568 5.121730 5.886982 2.731748 2.153449 7.961101 3.388656 1.085252 7.780541 3.872627 2.141940 3.377489 2.928817 3.985487 6.418643 5.425360 7.502486 6.950006 7.458000 5.277310 5.994722 4.234469 6.749977 5.222777 6.374641 3.701559 2.484862 4.809548 8.497427 4.291231 0.000000 11.722890 4.499907 3.142627 2.103578 2.154354 5.165895 6.150519 6.208309 4.479065 5.700780 6.965815 7.318312 5.958839 7.334169 3.146157 7.867960 8.329604 1.079327 9.221089 9.621859 10.001747 7.031369 6.737572 5.194918 4.681518 6.627019 4.932666 5.575138 6.499835 7.794146 7.512698 8.018789 7.957395 7.136591 5.266544 5.750965 3.722613 4.173218 7.367757 8.223954 0.000000 2.872742 7.492052 7.893415 7.989397 9.878425 6.771623 7.819925 5.381410 6.793435 9.121572 8.348876 7.502881 4.689372 3.417472 9.086297 2.158219 3.870509 9.221093 1.083110 3.405752 2.153264 5.671181 4.905503 7.122396 5.898316 9.928675 9.498080 9.134424 8.885537 9.147398 7.675485 8.475179 6.815988 7.279928 4.742030 5.482386 7.386183 9.445081 2.472676 4.955715 9.764327 0.000000 2.873097 6.992510 8.779914 8.694622 10.819622 6.785677 7.542558 5.339090 7.696630 9.030927 7.231912 7.596827 4.686763 3.417305 10.096424 3.870312 2.157709 9.986468 3.405876 1.083128 2.153560 4.875867 5.540323 8.268846 7.226404 9.616773 9.255194 9.536837 7.552005 7.961796 6.235263 8.412129 6.720070 7.988077 5.486022 4.750507 7.166106 10.568194 4.955655 2.472610 10.426939 4.298266 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530498 0.1127114 0.1016864 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= 1025 RedAO= T EigKep= 1.27D-06 NBF= 1025 NBsUse= 1022 1.00D-06 EigRej= 9.93D-07 NBFU= 1022 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= 1121 1120 1120 1120 1121 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.96065526948 -1323.01482479221 -0.054169522725 -1323.01478180771 0.000042984495 -1323.01509498508 -0.000313177371 -1323.01512722038 -0.000032235298 -1323.01513087233 -0.000003651950 -1323.01513122407 -0.000000351736 -1323.01513125262 -0.000000028547 -1323.01513125656 -0.000000003941 -1323.01513125695 -0.000000000392 -1323.01513125711 -0.000000000162 -1323.01513125666 0.000000000452 -1323.01513126 12 1.317735059501e+03 -6.676475937437e+03 2.246896836284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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. PT50209.800S Sun Aug 29 16:45:04 2021 GINC-COPERNICIO PAULAPLA 29-Aug-2021 0 Single Point tebuconazoleCONF137 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0151313 RMSD=3.171e-09 Dipole=-0.7186717,0.1143856,-1.218576 Quadrupole=-1.7509789,-9.4972722,11.2482511,-14.3173343,8.7131463,9.4212064 PG=C01 [X(C16H22Cl1N3O1)] 0 4.9599793325 4.1411833403 -1.3162008159 0 -1.6699246587 -0.8241456559 1.6805942723 0 -1.71225168 -3.0800765774 0.0966101213 0 -0.9384035218 -3.481361904 1.1432617464 0 -2.5122959587 -5.0304307497 0.696242126 0 -1.6995363957 -0.5246500273 0.2774619389 0 -3.125747985 0.0864032279 0.0022799223 0 -0.5720594133 0.4787790286 -0.0714847795 0 -1.43442118 -1.8179098291 -0.5785715452 0 -4.2107437577 -1.0005198918 0.1279916979 0 -3.4406453621 1.1877877001 1.0363080152 0 -3.2054542246 0.7050280137 -1.4068567524 0 0.7884485695 0.1525054986 0.572826737 0 1.8514724015 1.1262184264 0.1236807557 0 -2.6392795012 -4.0186802776 -0.1533886282 0 2.6347359706 0.8665026369 -1.0063693078 0 2.0454545716 2.3365858599 0.7991508329 0 -1.4618672057 -4.6510513217 1.4706099117 0 3.5873482716 1.7799734531 -1.4552650637 0 2.9913879685 3.2650047169 0.3678277635 0 3.7520081264 2.9722544135 -0.7589259222 0 -0.8625580221 1.4823195565 0.2441607307 0 -0.4560986063 0.5146337207 -1.1594156189 0 -2.0280631352 -1.8039354577 -1.489615828 0 -0.3874341689 -1.8581375373 -0.8756820145 0 -5.2007403361 -0.5351965792 0.1140738861 0 -4.11372814 -1.5565747514 1.0630403515 0 -4.1806130453 -1.7083514223 -0.703228845 0 -3.5029132937 0.7806027487 2.0467841438 0 -4.4061823388 1.643030967 0.7956926589 0 -2.6942763494 1.9856966815 1.0377260606 0 -4.235767101 1.0121894354 -1.6096642578 0 -2.5749620961 1.5919682774 -1.5026282527 0 -2.917537525 -0.0004452039 -2.1919818036 0 1.1007787281 -0.865627255 0.3227169541 0 0.6869511658 0.1961847857 1.6594955944 0 -1.0461080238 -1.5462586753 1.848605202 0 -3.3663580079 -3.9287452421 -0.9443117251 0 2.5047984656 -0.0658188109 -1.5467082204 0 1.4516329427 2.5603763721 1.6795285512 0 -1.0727169677 -5.2431284363 2.2848300607 0 4.1907259985 1.5652003272 -2.3287260414 0 3.134252235 4.1966253009 0.9015307145