Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization propiconazole_RR CONF184 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622294/Gau-450.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622294/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF184/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF184 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.731 1.7272 1.392 1.4233 1.4046 1.422 1.3354 1.4378 1.334 1.3065 1.3103 1.3466 1.5342 1.5275 1.5216 1.5239 1.0911 1.091 1.0938 1.5273 1.0939 1.0938 1.0891 1.0873 1.3938 1.392 1.5226 1.0919 1.0943 1.3872 1.3843 1.0802 1.0916 1.0909 1.0905 1.383 1.0811 1.3834 1.0809 1.0779 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.5381 109.5295 122.2692 109.7018 127.7243 102.3063 101.9194 106.5702 109.9403 112.5629 108.8258 109.7855 109.0751 101.307 112.5088 106.5782 114.107 111.3479 110.4528 103.4296 109.1616 110.2403 113.5323 111.9838 108.3864 113.1453 108.7267 109.7536 109.3533 109.0957 106.5528 111.6279 108.7552 108.4419 109.01 111.3292 107.5611 122.9342 119.8755 117.1742 113.9982 108.1353 110.0876 108.9326 109.7353 105.5919 122.0551 116.1027 121.8389 122.1999 119.5628 118.2364 111.0402 112.5833 110.9704 107.4764 107.5183 107.0069 118.9966 120.2456 120.7579 118.8203 120.1985 120.9809 110.5411 123.1042 126.3341 119.1651 119.8815 120.9529 115.5231 121.4643 123.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 23.5261 141.3069 -96.8763 -32.5051 89.7528 -149.0475 -3.2549 -121.7687 118.918 -16.3799 -137.5472 103.5038 -174.9926 -0.8786 91.7004 -147.9893 -31.3019 -81.2884 39.0219 155.7093 0.9265 179.3699 174.6326 -6.9239 0.5847 -179.1391 -0.5198 -178.9012 -0.0569 179.6622 -58.1959 -178.3566 63.1459 58.1769 -61.9838 179.5187 177.9325 57.7718 -60.7256 -46.2344 135.266 -164.7679 16.7325 76.0717 -102.4278 29.021 147.1888 -89.6624 -92.1221 26.0458 149.1946 142.0101 -99.8221 23.3267 168.3572 46.658 -69.5333 -76.9381 161.3627 45.1713 49.3985 -72.3007 171.5079 -69.2882 169.4107 54.5173 52.0584 -69.2427 175.8639 168.2353 46.9342 -67.9593 -0.7217 179.9623 177.8158 -1.5001 179.7437 -0.604 1.1593 -179.1884 -57.051 63.5114 -176.5774 63.8066 -175.6309 -55.7197 178.9536 -60.4839 59.4273 -178.5953 1.4014 0.7591 -179.2442 -0.082 179.7385 -179.7388 0.0817 -179.8604 0.3875 0.1429 -179.6092 179.5322 -0.7175 -0.2869 179.4635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2175.8956066967 39 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= 2.32D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.01D-07 NBFU= 599 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00123 0.00432 0.00458 0.00487 0.00832 0.01099 0.01441 0.01535 0.01847 0.02207 0.02248 0.02260 0.02283 0.02307 0.02313 0.02318 0.02653 0.02674 0.03469 0.03495 0.03573 0.03697 0.04611 0.04863 0.04872 0.04979 0.05335 0.05484 0.05529 0.05607 0.05708 0.06083 0.06149 0.07459 0.07837 0.08502 0.08628 0.09106 0.09566 0.09854 0.10897 0.11487 0.12340 0.12404 0.12983 0.14889 0.15388 0.15852 0.15949 0.16000 0.16001 0.16004 0.16018 0.16060 0.16101 0.19128 0.20203 0.21145 0.21659 0.22365 0.22541 0.22858 0.23727 0.24445 0.24833 0.25010 0.25174 0.26542 0.27303 0.29323 0.29651 0.29784 0.30234 0.31080 0.32504 0.32636 0.34318 0.34372 0.34375 0.34528 0.34609 0.34625 0.34661 0.34703 0.34750 0.34830 0.34988 0.35153 0.35515 0.35882 0.35894 0.36100 0.36210 0.36852 0.38867 0.39373 0.41040 0.41560 0.43637 0.45429 0.46106 0.47992 0.48403 0.49390 0.51648 0.53148 0.55531 0.58457 0.60306 0.65171 -3.26886575e-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 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 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 3.33804 3.32958 2.67271 2.74207 2.69141 2.72943 2.57560 2.74309 2.53966 2.49589 2.50738 2.57549 2.91396 2.90619 2.88084 2.88811 2.05855 2.05899 2.06538 2.90254 2.06960 2.06745 2.05898 2.05362 2.64673 2.64246 2.89501 2.06875 2.07121 2.63239 2.62694 2.04256 2.06932 2.06662 2.06717 2.62290 2.04349 2.62402 2.04480 2.03661 2.03863 1.89290 1.90570 2.13333 1.91075 2.23395 1.79079 1.79094 1.85706 1.91803 1.96151 1.89579 1.91605 1.91370 1.76477 1.94657 1.84407 2.00601 1.94706 1.94151 1.80743 1.88770 1.90821 1.98459 1.95076 1.91994 1.98523 1.88082 1.89897 1.91175 1.91400 1.86932 1.95415 1.89430 1.88923 1.88511 1.93765 1.90244 2.15536 2.08381 2.04394 1.99039 1.88431 1.91420 1.90354 1.91455 1.85146 2.13604 2.01808 2.12906 2.13449 2.07112 2.07750 1.93445 1.95488 1.93516 1.87956 1.88164 1.87514 2.07058 2.10184 2.11076 2.06836 2.10500 2.10981 1.92728 2.14271 2.21311 2.07497 2.08851 2.11971 2.00492 2.12478 2.15346 0.37620 2.42555 -1.72142 -0.57040 1.57012 -2.60121 -0.00240 -2.06646 2.12437 -0.34449 -2.45557 1.73715 -3.05283 -0.01208 1.61496 -2.58898 -0.52649 -1.40591 0.67334 2.73583 0.01414 -3.14127 3.04747 -0.10794 0.00647 -3.12796 -0.00942 -3.13650 0.00161 3.13591 -0.99243 -3.07709 1.12126 1.03264 -1.05202 -3.13685 3.12646 1.04180 -1.04303 -0.86493 2.28979 -2.92805 0.22667 1.27372 -1.85474 0.54268 2.58699 -1.50948 -1.55610 0.48821 2.67492 2.49609 -1.74279 0.44392 2.96243 0.83947 -1.18173 -1.32536 2.83487 0.81367 0.90843 -1.21453 3.04746 -1.18097 2.98385 0.97390 0.92472 -1.19365 3.07959 2.97148 0.85310 -1.15684 -0.01135 3.13194 3.11740 -0.02251 -3.13599 -0.00711 0.01791 -3.13641 -0.98230 1.11731 -3.07140 1.12538 -3.05819 -0.96372 -3.13698 -1.03737 1.05710 -3.12934 0.01247 0.01067 -3.13071 -0.00158 3.13501 -3.13041 0.00618 -3.13757 0.00681 0.00381 -3.13500 3.13316 -0.01124 -0.00342 3.13537 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 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0.00009 0.00009 0.00009 0.00009 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00008 0.00008 0.00008 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 3.33803 3.32957 2.67270 2.74208 2.69141 2.72943 2.57561 2.74308 2.53966 2.49589 2.50738 2.57550 2.91396 2.90622 2.88085 2.88812 2.05855 2.05898 2.06538 2.90254 2.06960 2.06745 2.05898 2.05361 2.64673 2.64245 2.89501 2.06874 2.07121 2.63238 2.62694 2.04256 2.06932 2.06662 2.06717 2.62290 2.04349 2.62402 2.04480 2.03661 2.03863 1.89289 1.90570 2.13333 1.91075 2.23395 1.79078 1.79093 1.85706 1.91801 1.96154 1.89579 1.91605 1.91369 1.76476 1.94658 1.84406 2.00602 1.94707 1.94151 1.80743 1.88771 1.90820 1.98459 1.95076 1.91995 1.98523 1.88082 1.89898 1.91175 1.91399 1.86932 1.95414 1.89432 1.88922 1.88512 1.93763 1.90246 2.15538 2.08380 2.04394 1.99039 1.88430 1.91420 1.90355 1.91455 1.85146 2.13605 2.01808 2.12905 2.13449 2.07113 2.07750 1.93446 1.95488 1.93515 1.87956 1.88164 1.87514 2.07059 2.10184 2.11076 2.06836 2.10500 2.10981 1.92728 2.14270 2.21311 2.07497 2.08851 2.11970 2.00493 2.12478 2.15346 0.37629 2.42563 -1.72135 -0.57045 1.57007 -2.60127 -0.00250 -2.06654 2.12431 -0.34443 -2.45551 1.73721 -3.05289 -0.01216 1.61507 -2.58885 -0.52634 -1.40576 0.67350 2.73602 0.01427 -3.14123 3.04756 -0.10794 0.00649 -3.12792 -0.00952 -3.13651 0.00165 3.13594 -0.99234 -3.07701 1.12132 1.03273 -1.05195 -3.13680 3.12654 1.04187 -1.04299 -0.86490 2.28983 -2.92803 0.22670 1.27375 -1.85470 0.54267 2.58698 -1.50949 -1.55612 0.48819 2.67491 2.49606 -1.74281 0.44390 2.96245 0.83949 -1.18171 -1.32534 2.83488 0.81368 0.90846 -1.21450 3.04749 -1.18088 2.98394 0.97400 0.92481 -1.19357 3.07968 2.97156 0.85319 -1.15675 -0.01136 3.13193 3.11737 -0.02252 -3.13598 -0.00712 0.01792 -3.13641 -0.98222 1.11740 -3.07132 1.12546 -3.05811 -0.96365 -3.13690 -1.03729 1.05718 -3.12933 0.01249 0.01068 -3.13070 -0.00158 3.13502 -3.13040 0.00621 -3.13756 0.00682 0.00381 -3.13500 3.13315 -0.01125 -0.00344 3.13535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000755 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.978943e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7664 1.7619 1.4143 1.451 1.4242 1.4444 1.3629 1.4516 1.3439 1.3208 1.3268 1.3629 1.542 1.5379 1.5245 1.5283 1.0893 1.0896 1.093 1.536 1.0952 1.094 1.0896 1.0867 1.4006 1.3983 1.532 1.0947 1.096 1.393 1.3901 1.0809 1.095 1.0936 1.0939 1.388 1.0814 1.3886 1.0821 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4551 109.1883 122.231 109.478 127.9959 102.6046 102.6131 106.4016 109.8948 112.3863 108.621 109.7817 109.6471 101.1139 111.5303 105.6573 114.9361 111.5585 111.2403 103.5581 108.1574 109.3321 113.7085 111.7705 110.0044 113.7455 107.7633 108.8031 109.5352 109.6643 107.1042 111.9648 108.5356 108.2447 108.009 111.0192 109.002 123.4931 119.3938 117.1091 114.041 107.963 109.6758 109.065 109.6955 106.0807 122.3861 115.6276 121.9863 122.2975 118.6667 119.0319 110.8361 112.0066 110.8763 107.6907 107.8102 107.4374 118.6353 120.4268 120.9379 118.5084 120.6077 120.8833 110.425 122.768 126.8017 118.8868 119.6626 121.4504 114.8736 121.741 123.3841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 21.5546 138.9739 -98.63 -32.6815 89.9611 -149.0386 -0.1374 -118.3993 121.7174 -19.7381 -140.6937 99.5316 -174.9145 -0.692 92.5301 -148.3376 -30.1656 -80.553 38.5793 156.7513 0.8103 -179.9813 174.6071 -6.1846 0.3706 -179.2191 -0.5397 -179.7083 0.0921 179.6742 -56.8623 -176.3046 64.2432 59.1661 -60.2762 -179.7284 179.1332 59.691 -59.7613 -49.557 131.1953 -167.7652 12.9871 72.9789 -106.2688 31.0936 148.2236 -86.4871 -89.1579 27.9722 153.2615 143.0155 -99.8544 25.4349 169.7347 48.098 -67.7079 -75.9375 162.4258 46.6199 52.0493 -69.5874 174.6067 -67.6645 170.9618 55.8004 52.9825 -68.3913 176.4473 170.2531 48.8793 -66.2821 -0.65 179.4467 178.6136 -1.2896 -179.6788 -0.4076 1.0261 -179.7028 -56.2815 64.0174 -175.9784 64.4797 -175.2214 -55.2172 -179.7357 -59.4368 60.5674 -179.2981 0.7144 0.6113 -179.3762 -0.0907 179.6229 -179.3593 0.3543 -179.7693 0.3903 0.2181 -179.6223 179.517 -0.6439 -0.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480502871 PCM SMD-Coulomb. 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4.690444 4.475835 2.430447 6.055966 1.387218 2.762164 7.055599 0.000000 4.495933 2.697740 4.763256 4.097662 5.939845 6.940431 7.783775 3.818956 5.154646 5.100803 4.757635 4.617992 2.430514 5.905717 2.767139 1.384263 7.246651 2.407175 0.000000 5.749672 8.940739 3.745873 3.040803 1.333955 2.182590 1.310252 3.262036 4.282663 3.525332 5.682210 2.488713 4.614560 6.656433 5.606447 5.216855 7.219942 6.866663 6.545110 0.000000 3.948136 1.727231 5.038171 4.955143 6.438288 7.268641 8.450167 4.320199 5.601625 5.883687 5.085029 5.036254 2.793093 6.311759 2.386883 2.382452 7.513916 1.383027 1.383353 7.257180 0.000000 5.892941 10.083659 4.046154 4.393891 2.057605 1.306464 1.346620 4.216766 4.646444 4.431504 6.149665 3.445338 5.658935 7.053004 6.327742 6.604425 7.196754 7.688043 7.917204 2.063728 8.380229 0.000000 4.647902 8.213728 2.025472 3.196857 4.062093 4.013518 4.810190 3.153250 1.091103 2.171323 2.162175 4.160690 4.185319 2.725140 4.775301 5.072846 2.793785 5.982904 6.227656 4.538592 6.603503 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4.876664 4.818439 3.869214 2.346683 4.594149 5.744497 6.101601 2.713300 4.045025 3.453759 4.103247 3.571280 2.142025 5.160075 3.363262 1.080223 6.518080 3.842232 2.120840 4.874024 3.353556 6.479176 5.113246 3.482177 4.301792 4.693337 3.237929 3.245370 4.266592 5.400509 5.034088 0.000000 5.906657 8.651909 4.495420 5.759380 7.108086 6.989322 7.977714 5.615141 3.553967 4.757854 2.804980 6.887168 5.954191 2.168701 6.076458 6.652617 1.091618 6.829399 7.357638 7.692786 7.421899 7.526094 3.179397 4.795978 5.241884 2.543964 3.740026 7.743510 7.104289 2.514571 3.068232 6.903380 0.000000 6.272076 9.361076 4.100153 5.072697 6.263305 6.116851 6.723549 5.205800 2.928975 3.817724 2.876611 6.356921 5.951479 2.187236 6.400386 6.650601 1.090909 7.391407 7.615166 6.611346 7.933732 6.392918 2.223746 3.886402 3.996299 3.136597 3.895537 7.215825 6.756118 3.070269 2.528637 6.672824 1.759821 0.000000 7.320369 9.588457 5.416295 6.123388 7.770653 7.762573 8.295556 6.371327 4.156314 4.904688 3.498752 7.695617 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6.527324 2.536016 4.002428 3.837717 3.878822 3.479479 1.398327 5.098471 2.387861 0.000000 6.521182 8.919724 4.412458 5.273573 6.831931 6.848808 7.462507 5.428093 3.182792 4.112160 2.573581 6.735442 5.928969 1.531972 6.389282 6.420718 0.000000 2.681269 2.719136 4.363704 4.852853 5.900108 6.536266 8.026910 3.872259 5.192908 5.748434 4.808241 4.503543 2.443170 6.176367 1.392999 2.776537 7.211912 0.000000 4.544272 2.730231 4.776020 4.105153 6.012846 7.023720 7.881999 3.835517 5.176086 5.145041 4.750942 4.679940 2.442331 5.875787 2.780325 1.390116 7.243328 2.421944 0.000000 5.776811 9.050926 3.759485 3.073842 1.343932 2.210278 1.326846 3.290059 4.268468 3.482577 5.674821 2.512989 4.665093 6.650698 5.645953 5.298517 7.196907 6.922516 6.635036 0.000000 3.983125 1.761940 5.063744 4.974402 6.493348 7.332412 8.529751 4.337475 5.659339 5.951030 5.137823 5.079771 2.800273 6.353920 2.391669 2.388127 7.587569 1.387979 1.388574 7.329019 0.000000 5.919932 10.199997 4.084134 4.477068 2.094686 1.320767 1.362891 4.276509 4.668610 4.439930 6.175830 3.493464 5.726609 7.096425 6.380746 6.698297 7.220001 7.752681 8.017035 2.099466 8.460633 0.000000 4.801176 8.292493 2.036016 3.223873 4.054557 4.027589 4.776029 3.181465 1.089337 2.175111 2.174562 4.174947 4.229934 2.776832 4.867071 5.076182 2.831381 6.070695 6.242902 4.505210 6.651035 4.452858 0.000000 5.995374 7.752256 3.235019 2.062558 4.434692 5.165216 5.001543 3.179280 2.201573 1.089568 2.696262 4.344244 3.987692 2.967959 5.195450 4.039668 3.989048 6.179246 5.231361 4.327409 6.172573 5.417997 2.819697 0.000000 5.766831 8.609011 2.786123 2.079872 3.123939 3.656641 3.314745 2.916284 2.180482 1.092950 3.477027 3.564650 4.260578 4.022748 5.391136 4.740033 4.570148 6.620502 6.093697 2.888972 6.897122 3.697823 2.372508 1.787864 0.000000 3.922615 6.436792 2.600998 3.917624 5.453757 5.648462 6.840055 3.489408 2.134596 3.467502 1.095183 4.861808 3.537742 2.164155 3.702656 4.242875 2.768760 4.489694 4.954223 6.212255 5.039948 6.473816 2.544500 3.752589 4.290800 0.000000 4.414709 5.719093 2.767462 2.899702 5.222744 5.822642 6.611618 2.945296 2.147226 2.717697 1.094048 4.486133 2.795377 2.164960 3.482772 2.976521 3.500274 4.169944 3.755109 5.760638 4.265835 6.583715 3.061966 2.684945 3.776200 1.761012 0.000000 4.101079 6.598752 3.341115 2.637102 2.073593 3.286150 3.962386 2.145645 4.343519 3.896509 5.269951 1.089564 2.719774 6.607868 3.552364 3.300002 7.511117 4.617891 4.420425 2.714836 4.960693 4.139488 5.056103 4.679675 4.081109 5.612811 4.949067 0.000000 2.755799 6.675774 2.729139 3.359254 2.067800 2.584727 4.233207 2.181940 4.100126 4.264739 5.028768 1.086727 2.764763 6.483971 2.987304 3.917957 7.139209 4.221955 4.931206 3.324973 5.036191 3.815633 4.616660 5.233304 4.453150 5.045332 4.951340 1.771775 0.000000 6.318183 7.350353 4.603000 4.931542 7.170268 7.543642 8.165434 5.179073 3.480522 4.155714 2.143535 6.691349 5.178584 1.094733 5.667167 5.267228 2.154298 6.170796 5.804906 7.564632 6.217770 8.105877 3.805641 3.736112 5.000039 2.524831 2.400019 7.245343 7.145525 0.000000 6.596616 8.095660 4.171259 4.032312 6.275443 6.705423 6.909271 4.660095 2.784167 2.954016 2.166589 6.069518 5.094484 1.096039 5.933797 5.181286 2.163337 6.706179 6.043752 6.405022 6.735635 7.039186 3.037827 2.338592 3.624388 3.068410 2.537393 6.588294 6.727600 1.750557 0.000000 4.916014 4.865146 3.838885 2.308848 4.658400 5.819556 6.192750 2.700198 3.991932 3.432092 4.007396 3.624734 2.138622 5.040432 3.368508 1.080875 6.416553 3.857395 2.135198 4.957605 3.366197 6.571087 5.063018 3.460702 4.283079 4.617359 3.113230 3.323169 4.313531 5.277176 4.892060 0.000000 6.174843 8.771126 4.515618 5.761144 7.113375 7.014209 7.925661 5.651805 3.542844 4.744172 2.812377 6.926587 6.022255 2.177030 6.241239 6.643483 1.095040 6.998201 7.367605 7.653779 7.510339 7.512642 3.168479 4.781467 5.243448 2.560389 3.764080 7.769232 7.169666 2.529752 3.077736 6.811538 0.000000 6.546716 9.464449 4.157123 5.070953 6.282737 6.178980 6.678528 5.254822 2.933499 3.785670 2.888171 6.405222 6.022824 2.190546 6.563003 6.636249 1.093608 7.548246 7.615197 6.569884 8.009026 6.410832 2.264885 3.818992 3.997261 3.165700 3.903816 7.233167 6.836802 3.078396 2.523939 6.569860 1.767175 0.000000 7.587304 9.670548 5.470064 6.136272 7.805406 7.835517 8.284063 6.423870 4.178456 4.918084 3.516033 7.749759 6.895690 2.176677 7.389777 7.265346 1.093901 8.141310 8.030364 8.068382 8.422420 8.112879 3.820961 4.613417 5.325273 3.762862 4.318340 8.486298 8.199188 2.470664 2.514443 7.187886 1.768756 1.763398 0.000000 2.784109 2.861983 5.056018 5.829394 6.617976 7.106840 8.777455 4.740926 5.947475 6.657561 5.515281 5.253956 3.419362 6.858388 2.153032 3.857898 7.769061 1.081370 3.403145 7.731458 2.153860 8.375256 6.730870 7.130969 7.502464 5.014958 4.987349 5.434413 4.787918 6.802218 7.496031 4.938759 7.416475 8.133292 8.699727 0.000000 5.626099 2.879674 5.680271 4.701710 6.797092 7.890557 8.542635 4.688901 5.922505 5.715819 5.427266 5.522149 3.419412 6.373108 3.862381 2.152911 7.821502 3.403338 1.082064 7.271766 2.154405 8.807340 7.005997 5.627240 6.664542 5.739749 4.364077 5.136034 5.870376 6.204722 6.419459 2.465646 8.027076 8.244218 8.515390 4.299003 0.000000 6.231132 8.849164 4.212958 2.903913 2.129672 3.236321 2.152967 3.453921 4.582394 3.511313 5.858516 2.832967 4.664119 6.780733 5.798470 5.014674 7.504409 6.970681 6.320867 1.077728 7.174734 3.156296 4.988876 4.156995 3.034315 6.517772 5.775008 2.659658 3.790966 7.626772 6.410292 4.499430 8.050537 6.962728 8.322536 7.864677 6.822208 0.000000 6.561814 11.113019 4.822026 5.451217 3.135065 2.099378 2.153907 5.213259 5.332772 5.247864 6.827688 4.482297 6.655869 7.652369 7.213093 7.688839 7.573225 8.592560 8.998645 3.141066 9.379848 1.078797 4.922520 6.204107 4.448131 7.051798 7.353947 5.177904 4.672952 8.691487 7.633912 7.592252 7.816212 6.680384 8.427130 9.146532 9.816620 4.169340 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3273339 0.1571766 0.1307334 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2151.1149452930 39 39 39 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 -0.0473831030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.3313771682 39 39 39 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 -0.0478698674 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.2025627492 39 39 39 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 -0.0479392965 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.1314536847 39 39 39 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 -0.0478563513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.0452879011 39 39 39 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 -0.0477862777 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.5562598108 39 39 39 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 -0.0478141409 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.5515340727 39 39 39 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 -0.0478202268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.4175036509 39 39 39 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 -0.0478199116 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.2012938580 39 39 39 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 -0.0478193363 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.1428719893 39 39 39 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 -0.0478199596 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.0859154901 39 39 39 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 -0.0478211344 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.0501377883 39 39 39 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 -0.0478196721 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.0404800594 39 39 39 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 -0.0478200815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.0383499240 39 39 39 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 -0.0478199067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2155.0323648394 39 39 39 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 -0.0478195015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.47D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.55D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72748028540 -1816.94537778706 -0.217897501655 -1817.23245058229 -0.287072795231 -1817.24639043272 -0.013939850432 -1817.25736929416 -0.010978861440 -1817.25772295639 -0.000353662231 -1817.25776464699 -0.000041690597 -1817.25776729881 -0.000002651816 -1817.25776756635 -0.000000267549 -1817.25776759157 -0.000000025214 -1817.25776759434 -0.000000002774 -1817.25776759469 -0.000000000349 -1817.25776759472 -0.000000000031 -1817.25776759465 0.000000000070 -1817.25776759488 -0.000000000232 -1817.25776759 15 1.812064602329e+03 -8.628210536604e+03 2.823034540299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -1.07253415e+00 9.90075248e-01 -1.43685212e+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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000659463 0.002859232 0.016053624 0.001101459 -0.015521214 -0.001927815 -0.001776703 0.003073179 0.015453077 0.006998578 0.001550248 -0.013787411 0.003976114 -0.009761131 -0.007583123 -0.003777385 -0.003569380 0.018703106 0.000307224 0.014624662 -0.004865389 0.011372780 -0.008384300 0.000375594 -0.012019779 0.004623877 -0.003815024 -0.010109387 0.008429097 -0.004204260 0.000090661 -0.004361221 -0.000591426 0.006133160 -0.005944847 0.001618948 0.000338054 -0.000681879 -0.000882079 -0.001815149 -0.000697466 -0.002686765 0.000899555 -0.002447067 -0.006218767 0.000395726 0.002018818 -0.004520572 -0.002711895 0.002109425 0.001851195 -0.000263614 -0.003726847 0.003671227 0.000527309 -0.000495041 -0.005198508 0.004650275 -0.005204825 -0.014610220 -0.000750599 0.007918927 0.001328334 -0.004079976 0.015280235 0.009701605 0.001141338 -0.000578219 0.000233029 0.000474028 -0.001434374 0.000191201 0.001983678 0.000090312 0.001356011 0.000467752 0.000479299 0.001559693 0.001872419 0.000565141 -0.000093570 -0.001150215 -0.000052096 -0.001945966 -0.001476096 0.000025734 0.000542293 -0.000890889 -0.001840222 -0.000348082 0.000764708 0.001009127 -0.000884075 -0.000488223 0.001795997 0.000374358 -0.000029167 -0.001465457 0.001877576 0.001290390 0.001520251 0.000226766 -0.002219108 0.000263443 -0.001127709 0.000034784 -0.000227429 0.000354027 0.000088705 -0.000842343 -0.000729329 -0.000516927 -0.001238324 0.000175093 -0.000174122 0.000236677 0.000373333 0.018703106 0.005336678 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26263147892 -1817.26263177623 -0.000000297311 -1817.26263177811 -0.000000001876 -1817.26263177929 -0.000000001184 -1817.26263177924 0.000000000059 -1817.26263177923 0.000000000002 -1817.26263177916 0.000000000073 -1817.26263178 7 1.811335140451e+03 -8.586016721170e+03 2.802427671098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT133781.299S Thu Sep 9 01:29:20 2021 -9.71692697e-01 1.16125721e+00 -1.48495655e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2626318 3.827E-9 4.628E-6 10.6399354,-15.4973228,4.8573874,-6.9016275,-0.4034925,-2.1153393 C01 [X(C15H17Cl2N3O2)] -0.8105381 -0.8316962 -1.7745733 -0.000005067 -0.000003293 -0.000000631 -0.000004608 0.000003718 0.000005902 0.000003879 0.000007195 -0.000000117 0.000002720 -0.000004106 0.000003136 0.000011859 -0.000006987 0.000004314 -0.000009350 -0.000003557 0.000007566 0.000015539 0.000004039 0.000002110 -0.000004558 0.000005192 0.000000728 -0.000003237 0.000003573 -0.000001146 0.000003032 0.000000987 -0.000006229 -0.000000905 -0.000002189 -0.000005987 0.000009350 -0.000003549 0.000001937 0.000001688 -0.000011054 0.000001386 -0.000000084 0.000003581 -0.000006057 -0.000004103 -0.000000335 0.000007730 0.000001559 0.000000460 0.000004427 0.000000689 0.000004016 -0.000007107 -0.000004111 0.000002943 -0.000002286 -0.000002055 0.000000387 0.000004565 -0.000014438 -0.000004789 -0.000004231 -0.000002722 -0.000006699 0.000005071 -0.000001626 0.000002383 0.000002068 0.000000538 -0.000000339 -0.000002947 0.000005210 -0.000000061 -0.000001233 0.000003977 -0.000001211 0.000001072 -0.000002127 0.000002645 -0.000003277 -0.000001858 0.000002601 -0.000001153 0.000000087 -0.000002160 0.000004735 -0.000006583 -0.000000659 0.000003755 0.000001510 0.000003347 -0.000005595 0.000003243 0.000001813 -0.000004686 0.000001732 -0.000002304 0.000002785 -0.000001593 0.000004568 -0.000007828 0.000000684 0.000003080 -0.000007466 0.000001584 0.000004171 -0.000008875 -0.000006914 -0.000000383 0.000005015 0.000001988 -0.000002351 0.000003958 0.000003840 -0.000003426 0.000004053 0.000001230 -0.000001247 0.000000540 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization propiconazole_RR CONF184 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF184 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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/propiconazole_RR/water/CONF184/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7664 1.7619 1.4143 1.451 1.4242 1.4444 1.3629 1.4516 1.3439 1.3208 1.3268 1.3629 1.542 1.5379 1.5245 1.5283 1.0893 1.0896 1.093 1.536 1.0952 1.094 1.0896 1.0867 1.4006 1.3983 1.532 1.0947 1.096 1.393 1.3901 1.0809 1.095 1.0936 1.0939 1.388 1.0814 1.3886 1.0821 1.0777 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4551 109.1883 122.231 109.478 127.9959 102.6046 102.6131 106.4016 109.8948 112.3863 108.621 109.7817 109.6471 101.1139 111.5303 105.6573 114.9361 111.5585 111.2403 103.5581 108.1574 109.3321 113.7085 111.7705 110.0044 113.7455 107.7633 108.8031 109.5352 109.6643 107.1042 111.9648 108.5356 108.2447 108.009 111.0192 109.002 123.4931 119.3938 117.1091 114.041 107.963 109.6758 109.065 109.6955 106.0807 122.3861 115.6276 121.9863 122.2975 118.6667 119.0319 110.8361 112.0066 110.8763 107.6907 107.8102 107.4374 118.6353 120.4268 120.9379 118.5084 120.6077 120.8833 110.425 122.768 126.8017 118.8868 119.6626 121.4504 114.8736 121.741 123.3841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 21.5546 138.9739 -98.63 -32.6815 89.9611 -149.0386 -0.1374 -118.3993 121.7174 -19.7381 -140.6937 99.5316 -174.9145 -0.692 92.5301 -148.3376 -30.1656 -80.553 38.5793 156.7513 0.8103 -179.9813 174.6071 -6.1846 0.3706 -179.2191 -0.5397 -179.7083 0.0921 179.6742 -56.8623 -176.3046 64.2432 59.1661 -60.2762 -179.7284 179.1332 59.691 -59.7613 -49.557 131.1953 -167.7652 12.9871 72.9789 -106.2688 31.0936 148.2236 -86.4871 -89.1579 27.9722 153.2615 143.0155 -99.8544 25.4349 169.7347 48.098 -67.7079 -75.9375 162.4258 46.6199 52.0493 -69.5874 174.6067 -67.6645 170.9618 55.8004 52.9825 -68.3913 176.4473 170.2531 48.8793 -66.2821 -0.65 179.4467 178.6136 -1.2896 -179.6788 -0.4076 1.0261 -179.7028 -56.2815 64.0174 -175.9784 64.4797 -175.2214 -55.2172 -179.7357 -59.4368 60.5674 -179.2981 0.7144 0.6113 -179.3762 -0.0907 179.6229 -179.3593 0.3543 -179.7693 0.3903 0.2181 -179.6223 179.517 -0.6439 -0.1958 179.6434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00113 0.00263 0.00418 0.00434 0.00493 0.00758 0.00867 0.01136 0.01504 0.01727 0.01776 0.02056 0.02396 0.02455 0.02519 0.02748 0.02999 0.03423 0.03592 0.03693 0.03804 0.03849 0.03953 0.04095 0.04190 0.04409 0.04495 0.04595 0.05219 0.05282 0.05577 0.05845 0.06276 0.06764 0.07061 0.07261 0.07284 0.08397 0.09030 0.09198 0.09547 0.10465 0.10798 0.11103 0.11305 0.11604 0.11757 0.11915 0.11943 0.12013 0.12317 0.13958 0.14030 0.14915 0.15369 0.15662 0.15786 0.17722 0.18299 0.19349 0.19896 0.20362 0.21706 0.22126 0.22291 0.22393 0.22466 0.23854 0.23919 0.25174 0.25344 0.25573 0.26261 0.27328 0.28387 0.28717 0.29255 0.30321 0.31294 0.32285 0.32617 0.32735 0.32913 0.33108 0.33298 0.33334 0.34046 0.34157 0.34337 0.34481 0.34547 0.34739 0.35285 0.36200 0.36362 0.36510 0.37074 0.37172 0.37550 0.38030 0.38491 0.39792 0.41832 0.42844 0.45460 0.46453 0.48729 0.50313 0.53848 0.54861 Angle between quadratic step and forces= 72.56 degrees. 1 2 0.00020082 0.00000003 0.00000002 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 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 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 3.33804 3.32958 2.67271 2.74207 2.69141 2.72943 2.57560 2.74309 2.53966 2.49589 2.50738 2.57549 2.91396 2.90619 2.88084 2.88811 2.05855 2.05899 2.06538 2.90254 2.06960 2.06745 2.05898 2.05362 2.64673 2.64246 2.89501 2.06875 2.07121 2.63239 2.62694 2.04256 2.06932 2.06662 2.06717 2.62290 2.04349 2.62402 2.04480 2.03661 2.03863 1.89290 1.90570 2.13333 1.91075 2.23395 1.79079 1.79094 1.85706 1.91803 1.96151 1.89579 1.91605 1.91370 1.76477 1.94657 1.84407 2.00601 1.94706 1.94151 1.80743 1.88770 1.90821 1.98459 1.95076 1.91994 1.98523 1.88082 1.89897 1.91175 1.91400 1.86932 1.95415 1.89430 1.88923 1.88511 1.93765 1.90244 2.15536 2.08381 2.04394 1.99039 1.88431 1.91420 1.90354 1.91455 1.85146 2.13604 2.01808 2.12906 2.13449 2.07112 2.07750 1.93445 1.95488 1.93516 1.87956 1.88164 1.87514 2.07058 2.10184 2.11076 2.06836 2.10500 2.10981 1.92728 2.14271 2.21311 2.07497 2.08851 2.11971 2.00492 2.12478 2.15346 0.37620 2.42555 -1.72142 -0.57040 1.57012 -2.60121 -0.00240 -2.06646 2.12437 -0.34449 -2.45557 1.73715 -3.05283 -0.01208 1.61496 -2.58898 -0.52649 -1.40591 0.67334 2.73583 0.01414 -3.14127 3.04747 -0.10794 0.00647 -3.12796 -0.00942 -3.13650 0.00161 3.13591 -0.99243 -3.07709 1.12126 1.03264 -1.05202 -3.13685 3.12646 1.04180 -1.04303 -0.86493 2.28979 -2.92805 0.22667 1.27372 -1.85474 0.54268 2.58699 -1.50948 -1.55610 0.48821 2.67492 2.49609 -1.74279 0.44392 2.96243 0.83947 -1.18173 -1.32536 2.83487 0.81367 0.90843 -1.21453 3.04746 -1.18097 2.98385 0.97390 0.92472 -1.19365 3.07959 2.97148 0.85310 -1.15684 -0.01135 3.13194 3.11740 -0.02251 -3.13599 -0.00711 0.01791 -3.13641 -0.98230 1.11731 -3.07140 1.12538 -3.05819 -0.96372 -3.13698 -1.03737 1.05710 -3.12934 0.01247 0.01067 -3.13071 -0.00158 3.13501 -3.13041 0.00618 -3.13757 0.00681 0.00381 -3.13500 3.13316 -0.01124 -0.00342 3.13537 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00005 0.00002 -0.00000 -0.00003 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00016 0.00017 0.00015 -0.00011 -0.00011 -0.00012 -0.00015 -0.00013 -0.00010 0.00008 0.00007 0.00004 -0.00007 -0.00009 0.00029 0.00033 0.00037 0.00031 0.00035 0.00039 0.00012 0.00003 0.00011 0.00001 0.00002 0.00004 -0.00010 -0.00000 0.00005 0.00003 0.00014 0.00010 0.00007 0.00013 0.00009 0.00006 0.00012 0.00007 0.00005 0.00006 0.00009 0.00005 0.00008 0.00005 0.00008 0.00002 0.00003 0.00004 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00005 0.00002 -0.00000 -0.00003 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00016 0.00017 0.00015 -0.00011 -0.00011 -0.00012 -0.00015 -0.00013 -0.00010 0.00008 0.00007 0.00004 -0.00007 -0.00009 0.00029 0.00033 0.00037 0.00031 0.00035 0.00039 0.00012 0.00003 0.00011 0.00001 0.00002 0.00004 -0.00010 -0.00000 0.00005 0.00003 0.00014 0.00010 0.00007 0.00013 0.00009 0.00006 0.00012 0.00007 0.00005 0.00006 0.00009 0.00005 0.00008 0.00005 0.00008 0.00002 0.00003 0.00004 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 3.33802 3.32956 2.67269 2.74208 2.69141 2.72944 2.57562 2.74309 2.53967 2.49590 2.50738 2.57550 2.91396 2.90622 2.88085 2.88812 2.05854 2.05898 2.06537 2.90254 2.06960 2.06744 2.05897 2.05361 2.64673 2.64245 2.89500 2.06874 2.07121 2.63238 2.62693 2.04256 2.06932 2.06662 2.06717 2.62289 2.04350 2.62403 2.04480 2.03661 2.03863 1.89288 1.90570 2.13333 1.91075 2.23395 1.79078 1.79093 1.85705 1.91801 1.96156 1.89581 1.91605 1.91367 1.76475 1.94660 1.84405 2.00601 1.94708 1.94150 1.80743 1.88771 1.90820 1.98460 1.95074 1.91996 1.98522 1.88083 1.89899 1.91175 1.91399 1.86933 1.95414 1.89433 1.88920 1.88513 1.93761 1.90248 2.15538 2.08379 2.04395 1.99039 1.88430 1.91420 1.90355 1.91455 1.85146 2.13605 2.01808 2.12905 2.13449 2.07113 2.07750 1.93445 1.95488 1.93515 1.87956 1.88164 1.87514 2.07059 2.10183 2.11076 2.06836 2.10500 2.10981 1.92728 2.14270 2.21311 2.07497 2.08851 2.11970 2.00493 2.12478 2.15346 0.37636 2.42572 -1.72127 -0.57051 1.57001 -2.60133 -0.00254 -2.06658 2.12427 -0.34442 -2.45550 1.73720 -3.05290 -0.01216 1.61525 -2.58865 -0.52612 -1.40560 0.67368 2.73622 0.01427 -3.14124 3.04757 -0.10793 0.00649 -3.12792 -0.00952 -3.13651 0.00166 3.13594 -0.99229 -3.07700 1.12133 1.03277 -1.05193 -3.13679 3.12658 1.04188 -1.04298 -0.86487 2.28988 -2.92801 0.22674 1.27377 -1.85466 0.54270 2.58701 -1.50945 -1.55610 0.48821 2.67494 2.49609 -1.74279 0.44394 2.96238 0.83942 -1.18179 -1.32542 2.83481 0.81360 0.90839 -1.21457 3.04741 -1.18095 2.98386 0.97392 0.92473 -1.19365 3.07960 2.97149 0.85312 -1.15683 -0.01135 3.13194 3.11736 -0.02253 -3.13600 -0.00714 0.01792 -3.13641 -0.98225 1.11736 -3.07135 1.12543 -3.05815 -0.96368 -3.13693 -1.03732 1.05715 -3.12932 0.01250 0.01068 -3.13069 -0.00158 3.13504 -3.13039 0.00622 -3.13756 0.00682 0.00381 -3.13500 3.13315 -0.01125 -0.00345 3.13534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001269 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.298298e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7664 1.7619 1.4143 1.451 1.4242 1.4444 1.3629 1.4516 1.3439 1.3208 1.3268 1.3629 1.542 1.5379 1.5245 1.5283 1.0893 1.0896 1.093 1.536 1.0952 1.094 1.0896 1.0867 1.4006 1.3983 1.532 1.0947 1.096 1.393 1.3901 1.0809 1.095 1.0936 1.0939 1.388 1.0814 1.3886 1.0821 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4551 109.1883 122.231 109.478 127.9959 102.6046 102.6131 106.4016 109.8948 112.3863 108.621 109.7817 109.6471 101.1139 111.5303 105.6573 114.9361 111.5585 111.2403 103.5581 108.1574 109.3321 113.7085 111.7705 110.0044 113.7455 107.7633 108.8031 109.5352 109.6643 107.1042 111.9648 108.5356 108.2447 108.009 111.0192 109.002 123.4931 119.3938 117.1091 114.041 107.963 109.6758 109.065 109.6955 106.0807 122.3861 115.6276 121.9863 122.2975 118.6667 119.0319 110.8361 112.0066 110.8763 107.6907 107.8102 107.4374 118.6353 120.4268 120.9379 118.5084 120.6077 120.8833 110.425 122.768 126.8017 118.8868 119.6626 121.4504 114.8736 121.741 123.3841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 21.5546 138.9739 -98.63 -32.6815 89.9611 -149.0386 -0.1374 -118.3993 121.7174 -19.7381 -140.6937 99.5316 -174.9145 -0.692 92.5301 -148.3376 -30.1656 -80.553 38.5793 156.7513 0.8103 -179.9813 174.6071 -6.1846 0.3706 -179.2191 -0.5397 -179.7083 0.0921 179.6742 -56.8623 -176.3046 64.2432 59.1661 -60.2762 -179.7284 179.1332 59.691 -59.7613 -49.557 131.1953 -167.7652 12.9871 72.9789 -106.2688 31.0936 148.2236 -86.4871 -89.1579 27.9722 153.2615 143.0155 -99.8544 25.4349 169.7347 48.098 -67.7079 -75.9375 162.4258 46.6199 52.0493 -69.5874 174.6067 -67.6645 170.9618 55.8004 52.9825 -68.3913 176.4473 170.2531 48.8793 -66.2821 -0.65 179.4467 178.6136 -1.2896 -179.6788 -0.4076 1.0261 -179.7028 -56.2815 64.0174 -175.9784 64.4797 -175.2214 -55.2172 -179.7357 -59.4368 60.5674 -179.2981 0.7144 0.6113 -179.3762 -0.0907 179.6229 -179.3593 0.3543 -179.7693 0.3903 0.2181 -179.6223 179.517 -0.6439 -0.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2155.0323648394 39 39 39 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 -0.0478195015 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381293 0.000000 3.046867 6.780671 0.000000 4.594235 6.684098 2.272964 0.000000 4.502242 8.221373 2.865162 2.867320 0.000000 4.625273 9.050391 3.154433 3.902188 1.362948 0.000000 6.579618 10.269406 4.458269 4.137626 2.193461 2.261895 0.000000 3.202261 6.099332 1.414335 1.424235 2.481794 3.333367 4.335923 0.000000 4.289554 7.315594 1.451039 2.332929 3.766265 4.072787 4.835053 2.324905 0.000000 5.194385 7.631931 2.298334 1.444352 3.427344 4.097764 4.168191 2.338125 1.524476 0.000000 4.464844 6.614531 2.463538 3.181523 5.117293 5.483958 6.337639 3.141392 1.528324 2.573791 0.000000 3.445174 6.791275 2.421243 2.410131 1.451580 2.464760 3.602772 1.542003 3.572196 3.407450 4.613023 0.000000 2.780677 4.562155 2.454021 2.424073 3.818341 4.670082 5.799728 1.537891 3.248465 3.447363 3.384128 2.517450 0.000000 5.952815 7.681776 3.835632 4.241398 6.301809 6.611426 7.165552 4.532012 2.566212 3.274851 1.535957 5.983336 4.832306 0.000000 1.766416 4.011979 3.035137 3.744301 4.579751 5.171808 6.695714 2.589214 4.025286 4.605513 3.951489 3.238032 1.400591 5.441281 0.000000 4.048508 4.015800 3.595353 2.724335 4.725682 5.770615 6.527324 2.536016 4.002428 3.837717 3.878822 3.479479 1.398327 5.098471 2.387861 0.000000 6.521182 8.919724 4.412458 5.273573 6.831931 6.848808 7.462507 5.428093 3.182792 4.112160 2.573581 6.735442 5.928969 1.531972 6.389282 6.420718 0.000000 2.681269 2.719136 4.363704 4.852853 5.900108 6.536266 8.026910 3.872259 5.192908 5.748434 4.808241 4.503543 2.443170 6.176367 1.392999 2.776537 7.211912 0.000000 4.544272 2.730231 4.776020 4.105153 6.012846 7.023720 7.881999 3.835517 5.176086 5.145041 4.750942 4.679940 2.442331 5.875787 2.780325 1.390116 7.243328 2.421944 0.000000 5.776811 9.050926 3.759485 3.073842 1.343932 2.210278 1.326846 3.290059 4.268468 3.482577 5.674821 2.512989 4.665093 6.650698 5.645953 5.298517 7.196907 6.922516 6.635036 0.000000 3.983125 1.761940 5.063744 4.974402 6.493348 7.332412 8.529751 4.337475 5.659339 5.951030 5.137823 5.079771 2.800273 6.353920 2.391669 2.388127 7.587569 1.387979 1.388574 7.329019 0.000000 5.919932 10.199997 4.084134 4.477068 2.094686 1.320767 1.362891 4.276509 4.668610 4.439930 6.175830 3.493464 5.726609 7.096425 6.380746 6.698297 7.220001 7.752681 8.017035 2.099466 8.460633 0.000000 4.801176 8.292493 2.036016 3.223873 4.054557 4.027589 4.776029 3.181465 1.089337 2.175111 2.174562 4.174947 4.229934 2.776832 4.867071 5.076182 2.831381 6.070695 6.242902 4.505210 6.651035 4.452858 0.000000 5.995374 7.752256 3.235019 2.062558 4.434692 5.165216 5.001543 3.179280 2.201573 1.089568 2.696262 4.344244 3.987692 2.967959 5.195450 4.039668 3.989048 6.179246 5.231361 4.327409 6.172573 5.417997 2.819697 0.000000 5.766831 8.609011 2.786123 2.079872 3.123939 3.656641 3.314745 2.916284 2.180482 1.092950 3.477027 3.564650 4.260578 4.022748 5.391136 4.740033 4.570148 6.620502 6.093697 2.888972 6.897122 3.697823 2.372508 1.787864 0.000000 3.922615 6.436792 2.600998 3.917624 5.453757 5.648462 6.840055 3.489408 2.134596 3.467502 1.095183 4.861808 3.537742 2.164155 3.702656 4.242875 2.768760 4.489694 4.954223 6.212255 5.039948 6.473816 2.544500 3.752589 4.290800 0.000000 4.414709 5.719093 2.767462 2.899702 5.222744 5.822642 6.611618 2.945296 2.147226 2.717697 1.094048 4.486133 2.795377 2.164960 3.482772 2.976521 3.500274 4.169944 3.755109 5.760638 4.265835 6.583715 3.061966 2.684945 3.776200 1.761012 0.000000 4.101079 6.598752 3.341115 2.637102 2.073593 3.286150 3.962386 2.145645 4.343519 3.896509 5.269951 1.089564 2.719774 6.607868 3.552364 3.300002 7.511117 4.617891 4.420425 2.714836 4.960693 4.139488 5.056103 4.679675 4.081109 5.612811 4.949067 0.000000 2.755799 6.675774 2.729139 3.359254 2.067800 2.584727 4.233207 2.181940 4.100126 4.264739 5.028768 1.086727 2.764763 6.483971 2.987304 3.917957 7.139209 4.221955 4.931206 3.324973 5.036191 3.815633 4.616660 5.233304 4.453150 5.045332 4.951340 1.771775 0.000000 6.318183 7.350353 4.603000 4.931542 7.170268 7.543642 8.165434 5.179073 3.480522 4.155714 2.143535 6.691349 5.178584 1.094733 5.667167 5.267228 2.154298 6.170796 5.804906 7.564632 6.217770 8.105877 3.805641 3.736112 5.000039 2.524831 2.400019 7.245343 7.145525 0.000000 6.596616 8.095660 4.171259 4.032312 6.275443 6.705423 6.909271 4.660095 2.784167 2.954016 2.166589 6.069518 5.094484 1.096039 5.933797 5.181286 2.163337 6.706179 6.043752 6.405022 6.735635 7.039186 3.037827 2.338592 3.624388 3.068410 2.537393 6.588294 6.727600 1.750557 0.000000 4.916014 4.865146 3.838885 2.308848 4.658400 5.819556 6.192750 2.700198 3.991932 3.432092 4.007396 3.624734 2.138622 5.040432 3.368508 1.080875 6.416553 3.857395 2.135198 4.957605 3.366197 6.571087 5.063018 3.460702 4.283079 4.617359 3.113230 3.323169 4.313531 5.277176 4.892060 0.000000 6.174843 8.771126 4.515618 5.761144 7.113375 7.014209 7.925661 5.651805 3.542844 4.744172 2.812377 6.926587 6.022255 2.177030 6.241239 6.643483 1.095040 6.998201 7.367605 7.653779 7.510339 7.512642 3.168479 4.781467 5.243448 2.560389 3.764080 7.769232 7.169666 2.529752 3.077736 6.811538 0.000000 6.546716 9.464449 4.157123 5.070953 6.282737 6.178980 6.678528 5.254822 2.933499 3.785670 2.888171 6.405222 6.022824 2.190546 6.563003 6.636249 1.093608 7.548246 7.615197 6.569884 8.009026 6.410832 2.264885 3.818992 3.997261 3.165700 3.903816 7.233167 6.836802 3.078396 2.523939 6.569860 1.767175 0.000000 7.587304 9.670548 5.470064 6.136272 7.805406 7.835517 8.284063 6.423870 4.178456 4.918084 3.516033 7.749759 6.895690 2.176677 7.389777 7.265346 1.093901 8.141310 8.030364 8.068382 8.422420 8.112879 3.820961 4.613417 5.325273 3.762862 4.318340 8.486298 8.199188 2.470664 2.514443 7.187886 1.768756 1.763398 0.000000 2.784109 2.861983 5.056018 5.829394 6.617976 7.106840 8.777455 4.740926 5.947475 6.657561 5.515281 5.253956 3.419362 6.858388 2.153032 3.857898 7.769061 1.081370 3.403145 7.731458 2.153860 8.375256 6.730870 7.130969 7.502464 5.014958 4.987349 5.434413 4.787918 6.802218 7.496031 4.938759 7.416475 8.133292 8.699727 0.000000 5.626099 2.879674 5.680271 4.701710 6.797092 7.890557 8.542635 4.688901 5.922505 5.715819 5.427266 5.522149 3.419412 6.373108 3.862381 2.152911 7.821502 3.403338 1.082064 7.271766 2.154405 8.807340 7.005997 5.627240 6.664542 5.739749 4.364077 5.136034 5.870376 6.204722 6.419459 2.465646 8.027076 8.244218 8.515390 4.299003 0.000000 6.231132 8.849164 4.212958 2.903913 2.129672 3.236321 2.152967 3.453921 4.582394 3.511313 5.858516 2.832967 4.664119 6.780733 5.798470 5.014674 7.504409 6.970681 6.320867 1.077728 7.174734 3.156296 4.988876 4.156995 3.034315 6.517772 5.775008 2.659658 3.790966 7.626772 6.410292 4.499430 8.050537 6.962728 8.322536 7.864677 6.822208 0.000000 6.561814 11.113019 4.822026 5.451217 3.135065 2.099378 2.153907 5.213259 5.332772 5.247864 6.827688 4.482297 6.655869 7.652369 7.213093 7.688839 7.573225 8.592560 8.998645 3.141066 9.379848 1.078797 4.922520 6.204107 4.448131 7.051798 7.353947 5.177904 4.672952 8.691487 7.633912 7.592252 7.816212 6.680384 8.427130 9.146532 9.816620 4.169340 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3273339 0.1571766 0.1307334 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= 2.47D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.55D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26263177926 -1817.26263178 1 1.811335140180e+03 -8.586016724300e+03 2.802427674498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.55D+02 6.80D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.23D+01 8.60D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.49D-01 5.38D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.96D-03 3.69D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.93D-06 2.64D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.79D-08 1.27D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.81D-11 4.07D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.31D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 737 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.553 5.086 239.329 9.612 -13.453 324.314 387.960 6.085 242.553 9.235 -16.831 357.941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103355.600S Thu Sep 9 02:47:36 2021 -9.71693105e-01 1.16125714e+00 -1.48495675e+00 3.78552591e+02 5.08590285e+00 2.39329005e+02 9.61177617e+00 -1.34529604e+01 3.24314119e+02 -0.0021 -0.0010 0.0016 2.2371 6.4623 12.0026 21.4282 31.8387 33.5074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000000910 -0.000002185 -0.000005983 0.000009351 -0.000003531 0.000001942 0.000001690 -0.000011046 0.000001368 -0.000000086 0.000003582 -0.000006054 -0.000004103 -0.000000355 0.000007759 0.000001559 0.000000461 0.000004424 0.000000691 0.000004015 -0.000007109 -0.000004111 0.000002940 -0.000002274 -0.000002055 0.000000384 0.000004561 -0.000014433 -0.000004814 -0.000004220 -0.000002722 -0.000006703 0.000005074 -0.000001629 0.000002386 0.000002077 0.000000540 -0.000000343 -0.000002949 0.000005209 -0.000000060 -0.000001234 0.000003975 -0.000001211 0.000001071 -0.000002127 0.000002646 -0.000003280 -0.000001857 0.000002600 -0.000001154 0.000000086 -0.000002161 0.000004736 -0.000006582 -0.000000662 0.000003758 0.000001510 0.000003348 -0.000005595 0.000003243 0.000001813 -0.000004685 0.000001732 -0.000002303 0.000002784 -0.000001593 0.000004568 -0.000007828 0.000000683 0.000003078 -0.000007467 0.000001584 0.000004171 -0.000008874 -0.000006915 -0.000000381 0.000005014 0.000001988 -0.000002351 0.000003956 0.000003838 -0.000003422 0.000004063 0.000001229 -0.000001243 0.000000542 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF184 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 624 A 602 A 602 962 624 89 89 2155.0323648394 39 39 39 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 -0.0478195015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381293 0.000000 3.046867 6.780671 0.000000 4.594235 6.684098 2.272964 0.000000 4.502242 8.221373 2.865162 2.867320 0.000000 4.625273 9.050391 3.154433 3.902188 1.362948 0.000000 6.579618 10.269406 4.458269 4.137626 2.193461 2.261895 0.000000 3.202261 6.099332 1.414335 1.424235 2.481794 3.333367 4.335923 0.000000 4.289554 7.315594 1.451039 2.332929 3.766265 4.072787 4.835053 2.324905 0.000000 5.194385 7.631931 2.298334 1.444352 3.427344 4.097764 4.168191 2.338125 1.524476 0.000000 4.464844 6.614531 2.463538 3.181523 5.117293 5.483958 6.337639 3.141392 1.528324 2.573791 0.000000 3.445174 6.791275 2.421243 2.410131 1.451580 2.464760 3.602772 1.542003 3.572196 3.407450 4.613023 0.000000 2.780677 4.562155 2.454021 2.424073 3.818341 4.670082 5.799728 1.537891 3.248465 3.447363 3.384128 2.517450 0.000000 5.952815 7.681776 3.835632 4.241398 6.301809 6.611426 7.165552 4.532012 2.566212 3.274851 1.535957 5.983336 4.832306 0.000000 1.766416 4.011979 3.035137 3.744301 4.579751 5.171808 6.695714 2.589214 4.025286 4.605513 3.951489 3.238032 1.400591 5.441281 0.000000 4.048508 4.015800 3.595353 2.724335 4.725682 5.770615 6.527324 2.536016 4.002428 3.837717 3.878822 3.479479 1.398327 5.098471 2.387861 0.000000 6.521182 8.919724 4.412458 5.273573 6.831931 6.848808 7.462507 5.428093 3.182792 4.112160 2.573581 6.735442 5.928969 1.531972 6.389282 6.420718 0.000000 2.681269 2.719136 4.363704 4.852853 5.900108 6.536266 8.026910 3.872259 5.192908 5.748434 4.808241 4.503543 2.443170 6.176367 1.392999 2.776537 7.211912 0.000000 4.544272 2.730231 4.776020 4.105153 6.012846 7.023720 7.881999 3.835517 5.176086 5.145041 4.750942 4.679940 2.442331 5.875787 2.780325 1.390116 7.243328 2.421944 0.000000 5.776811 9.050926 3.759485 3.073842 1.343932 2.210278 1.326846 3.290059 4.268468 3.482577 5.674821 2.512989 4.665093 6.650698 5.645953 5.298517 7.196907 6.922516 6.635036 0.000000 3.983125 1.761940 5.063744 4.974402 6.493348 7.332412 8.529751 4.337475 5.659339 5.951030 5.137823 5.079771 2.800273 6.353920 2.391669 2.388127 7.587569 1.387979 1.388574 7.329019 0.000000 5.919932 10.199997 4.084134 4.477068 2.094686 1.320767 1.362891 4.276509 4.668610 4.439930 6.175830 3.493464 5.726609 7.096425 6.380746 6.698297 7.220001 7.752681 8.017035 2.099466 8.460633 0.000000 4.801176 8.292493 2.036016 3.223873 4.054557 4.027589 4.776029 3.181465 1.089337 2.175111 2.174562 4.174947 4.229934 2.776832 4.867071 5.076182 2.831381 6.070695 6.242902 4.505210 6.651035 4.452858 0.000000 5.995374 7.752256 3.235019 2.062558 4.434692 5.165216 5.001543 3.179280 2.201573 1.089568 2.696262 4.344244 3.987692 2.967959 5.195450 4.039668 3.989048 6.179246 5.231361 4.327409 6.172573 5.417997 2.819697 0.000000 5.766831 8.609011 2.786123 2.079872 3.123939 3.656641 3.314745 2.916284 2.180482 1.092950 3.477027 3.564650 4.260578 4.022748 5.391136 4.740033 4.570148 6.620502 6.093697 2.888972 6.897122 3.697823 2.372508 1.787864 0.000000 3.922615 6.436792 2.600998 3.917624 5.453757 5.648462 6.840055 3.489408 2.134596 3.467502 1.095183 4.861808 3.537742 2.164155 3.702656 4.242875 2.768760 4.489694 4.954223 6.212255 5.039948 6.473816 2.544500 3.752589 4.290800 0.000000 4.414709 5.719093 2.767462 2.899702 5.222744 5.822642 6.611618 2.945296 2.147226 2.717697 1.094048 4.486133 2.795377 2.164960 3.482772 2.976521 3.500274 4.169944 3.755109 5.760638 4.265835 6.583715 3.061966 2.684945 3.776200 1.761012 0.000000 4.101079 6.598752 3.341115 2.637102 2.073593 3.286150 3.962386 2.145645 4.343519 3.896509 5.269951 1.089564 2.719774 6.607868 3.552364 3.300002 7.511117 4.617891 4.420425 2.714836 4.960693 4.139488 5.056103 4.679675 4.081109 5.612811 4.949067 0.000000 2.755799 6.675774 2.729139 3.359254 2.067800 2.584727 4.233207 2.181940 4.100126 4.264739 5.028768 1.086727 2.764763 6.483971 2.987304 3.917957 7.139209 4.221955 4.931206 3.324973 5.036191 3.815633 4.616660 5.233304 4.453150 5.045332 4.951340 1.771775 0.000000 6.318183 7.350353 4.603000 4.931542 7.170268 7.543642 8.165434 5.179073 3.480522 4.155714 2.143535 6.691349 5.178584 1.094733 5.667167 5.267228 2.154298 6.170796 5.804906 7.564632 6.217770 8.105877 3.805641 3.736112 5.000039 2.524831 2.400019 7.245343 7.145525 0.000000 6.596616 8.095660 4.171259 4.032312 6.275443 6.705423 6.909271 4.660095 2.784167 2.954016 2.166589 6.069518 5.094484 1.096039 5.933797 5.181286 2.163337 6.706179 6.043752 6.405022 6.735635 7.039186 3.037827 2.338592 3.624388 3.068410 2.537393 6.588294 6.727600 1.750557 0.000000 4.916014 4.865146 3.838885 2.308848 4.658400 5.819556 6.192750 2.700198 3.991932 3.432092 4.007396 3.624734 2.138622 5.040432 3.368508 1.080875 6.416553 3.857395 2.135198 4.957605 3.366197 6.571087 5.063018 3.460702 4.283079 4.617359 3.113230 3.323169 4.313531 5.277176 4.892060 0.000000 6.174843 8.771126 4.515618 5.761144 7.113375 7.014209 7.925661 5.651805 3.542844 4.744172 2.812377 6.926587 6.022255 2.177030 6.241239 6.643483 1.095040 6.998201 7.367605 7.653779 7.510339 7.512642 3.168479 4.781467 5.243448 2.560389 3.764080 7.769232 7.169666 2.529752 3.077736 6.811538 0.000000 6.546716 9.464449 4.157123 5.070953 6.282737 6.178980 6.678528 5.254822 2.933499 3.785670 2.888171 6.405222 6.022824 2.190546 6.563003 6.636249 1.093608 7.548246 7.615197 6.569884 8.009026 6.410832 2.264885 3.818992 3.997261 3.165700 3.903816 7.233167 6.836802 3.078396 2.523939 6.569860 1.767175 0.000000 7.587304 9.670548 5.470064 6.136272 7.805406 7.835517 8.284063 6.423870 4.178456 4.918084 3.516033 7.749759 6.895690 2.176677 7.389777 7.265346 1.093901 8.141310 8.030364 8.068382 8.422420 8.112879 3.820961 4.613417 5.325273 3.762862 4.318340 8.486298 8.199188 2.470664 2.514443 7.187886 1.768756 1.763398 0.000000 2.784109 2.861983 5.056018 5.829394 6.617976 7.106840 8.777455 4.740926 5.947475 6.657561 5.515281 5.253956 3.419362 6.858388 2.153032 3.857898 7.769061 1.081370 3.403145 7.731458 2.153860 8.375256 6.730870 7.130969 7.502464 5.014958 4.987349 5.434413 4.787918 6.802218 7.496031 4.938759 7.416475 8.133292 8.699727 0.000000 5.626099 2.879674 5.680271 4.701710 6.797092 7.890557 8.542635 4.688901 5.922505 5.715819 5.427266 5.522149 3.419412 6.373108 3.862381 2.152911 7.821502 3.403338 1.082064 7.271766 2.154405 8.807340 7.005997 5.627240 6.664542 5.739749 4.364077 5.136034 5.870376 6.204722 6.419459 2.465646 8.027076 8.244218 8.515390 4.299003 0.000000 6.231132 8.849164 4.212958 2.903913 2.129672 3.236321 2.152967 3.453921 4.582394 3.511313 5.858516 2.832967 4.664119 6.780733 5.798470 5.014674 7.504409 6.970681 6.320867 1.077728 7.174734 3.156296 4.988876 4.156995 3.034315 6.517772 5.775008 2.659658 3.790966 7.626772 6.410292 4.499430 8.050537 6.962728 8.322536 7.864677 6.822208 0.000000 6.561814 11.113019 4.822026 5.451217 3.135065 2.099378 2.153907 5.213259 5.332772 5.247864 6.827688 4.482297 6.655869 7.652369 7.213093 7.688839 7.573225 8.592560 8.998645 3.141066 9.379848 1.078797 4.922520 6.204107 4.448131 7.051798 7.353947 5.177904 4.672952 8.691487 7.633912 7.592252 7.816212 6.680384 8.427130 9.146532 9.816620 4.169340 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3273339 0.1571766 0.1307334 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= 2.47D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.55D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26263177919 -1817.26263178 1 1.811335140717e+03 -8.586016724334e+03 2.802427673995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1294.600S Thu Sep 9 02:48:41 2021 GINC-CIBELES2-329 PAULAPLA 09-Sep-2021 0 Wavefunction propiconazole_RR CONF184 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2626318 RMSD=2.628e-09 Dipole=-0.8105381,-0.8316957,-1.7745731 Quadrupole=10.6399345,-15.4973205,4.857386,-6.9016266,-0.4034922,-2.1153385 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5193876931 -1.1715906933 2.443050853 0 0.8120736046 -5.3761045424 -0.9027993182 0 -0.6465865477 1.0464593711 0.7098014169 0 0.0694612776 1.2449949034 -1.4382736637 0 1.6863071367 2.6877030232 0.4394708894 0 1.3673533994 3.2992544755 1.6150139281 0 1.5955307964 4.8267474686 -0.0375204035 0 0.3871283951 0.6649491105 -0.176893135 0 -1.8158850808 1.4005668889 -0.0730538027 0 -1.1669593449 1.9827466954 -1.3236487581 0 -2.7148019983 0.1890722298 -0.3180072188 0 1.7326449252 1.2430136376 0.3060161157 0 0.501983618 -0.8619299562 -0.3202751861 0 -4.0817188741 0.5450558926 -0.9213131785 0 0.5583246929 -1.738599676 0.7705648476 0 0.5706323745 -1.4281369653 -1.5969958368 0 -4.9963727052 1.329330192 0.024869563 0 0.6509854663 -3.1185219725 0.6042076797 0 0.6687530517 -2.8003325823 -1.7966777586 0 1.8063879127 3.6122483172 -0.5284910989 0 0.7010328524 -3.6312541172 -0.6846237622 0 1.3305118263 4.5750945451 1.275456034 0 -2.3341240031 2.1665630971 0.5025626568 0 -1.7447383004 1.8204665735 -2.2330414906 0 -0.9441612074 3.0463741698 -1.2070371433 0 -2.8590743926 -0.3193325728 0.6412300399 0 -2.192196021 -0.5102205159 -0.9774108711 0 2.4930836348 0.9874946283 -0.4312705534 0 2.0156065609 0.8214793975 1.2668584052 0 -4.5781038365 -0.3879891297 -1.2067409612 0 -3.9395016577 1.1096662626 -1.8499095098 0 0.5342964003 -0.7742135421 -2.456853476 0 -5.147473276 0.783360924 0.9619916737 0 -4.5829305388 2.3104403725 0.2748042002 0 -5.9781297882 1.4932511548 -0.4288945096 0 0.6827712663 -3.7729353772 1.4644941429 0 0.7140644568 -3.2096136777 -2.7973261999 0 2.054527958 3.3616956932 -1.5468950134 0 1.1125760786 5.3480319644 1.9957857704 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF184 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 624 A 602 A 602 962 624 89 89 2155.0323648394 39 39 39 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 -0.0478195015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381293 0.000000 3.046867 6.780671 0.000000 4.594235 6.684098 2.272964 0.000000 4.502242 8.221373 2.865162 2.867320 0.000000 4.625273 9.050391 3.154433 3.902188 1.362948 0.000000 6.579618 10.269406 4.458269 4.137626 2.193461 2.261895 0.000000 3.202261 6.099332 1.414335 1.424235 2.481794 3.333367 4.335923 0.000000 4.289554 7.315594 1.451039 2.332929 3.766265 4.072787 4.835053 2.324905 0.000000 5.194385 7.631931 2.298334 1.444352 3.427344 4.097764 4.168191 2.338125 1.524476 0.000000 4.464844 6.614531 2.463538 3.181523 5.117293 5.483958 6.337639 3.141392 1.528324 2.573791 0.000000 3.445174 6.791275 2.421243 2.410131 1.451580 2.464760 3.602772 1.542003 3.572196 3.407450 4.613023 0.000000 2.780677 4.562155 2.454021 2.424073 3.818341 4.670082 5.799728 1.537891 3.248465 3.447363 3.384128 2.517450 0.000000 5.952815 7.681776 3.835632 4.241398 6.301809 6.611426 7.165552 4.532012 2.566212 3.274851 1.535957 5.983336 4.832306 0.000000 1.766416 4.011979 3.035137 3.744301 4.579751 5.171808 6.695714 2.589214 4.025286 4.605513 3.951489 3.238032 1.400591 5.441281 0.000000 4.048508 4.015800 3.595353 2.724335 4.725682 5.770615 6.527324 2.536016 4.002428 3.837717 3.878822 3.479479 1.398327 5.098471 2.387861 0.000000 6.521182 8.919724 4.412458 5.273573 6.831931 6.848808 7.462507 5.428093 3.182792 4.112160 2.573581 6.735442 5.928969 1.531972 6.389282 6.420718 0.000000 2.681269 2.719136 4.363704 4.852853 5.900108 6.536266 8.026910 3.872259 5.192908 5.748434 4.808241 4.503543 2.443170 6.176367 1.392999 2.776537 7.211912 0.000000 4.544272 2.730231 4.776020 4.105153 6.012846 7.023720 7.881999 3.835517 5.176086 5.145041 4.750942 4.679940 2.442331 5.875787 2.780325 1.390116 7.243328 2.421944 0.000000 5.776811 9.050926 3.759485 3.073842 1.343932 2.210278 1.326846 3.290059 4.268468 3.482577 5.674821 2.512989 4.665093 6.650698 5.645953 5.298517 7.196907 6.922516 6.635036 0.000000 3.983125 1.761940 5.063744 4.974402 6.493348 7.332412 8.529751 4.337475 5.659339 5.951030 5.137823 5.079771 2.800273 6.353920 2.391669 2.388127 7.587569 1.387979 1.388574 7.329019 0.000000 5.919932 10.199997 4.084134 4.477068 2.094686 1.320767 1.362891 4.276509 4.668610 4.439930 6.175830 3.493464 5.726609 7.096425 6.380746 6.698297 7.220001 7.752681 8.017035 2.099466 8.460633 0.000000 4.801176 8.292493 2.036016 3.223873 4.054557 4.027589 4.776029 3.181465 1.089337 2.175111 2.174562 4.174947 4.229934 2.776832 4.867071 5.076182 2.831381 6.070695 6.242902 4.505210 6.651035 4.452858 0.000000 5.995374 7.752256 3.235019 2.062558 4.434692 5.165216 5.001543 3.179280 2.201573 1.089568 2.696262 4.344244 3.987692 2.967959 5.195450 4.039668 3.989048 6.179246 5.231361 4.327409 6.172573 5.417997 2.819697 0.000000 5.766831 8.609011 2.786123 2.079872 3.123939 3.656641 3.314745 2.916284 2.180482 1.092950 3.477027 3.564650 4.260578 4.022748 5.391136 4.740033 4.570148 6.620502 6.093697 2.888972 6.897122 3.697823 2.372508 1.787864 0.000000 3.922615 6.436792 2.600998 3.917624 5.453757 5.648462 6.840055 3.489408 2.134596 3.467502 1.095183 4.861808 3.537742 2.164155 3.702656 4.242875 2.768760 4.489694 4.954223 6.212255 5.039948 6.473816 2.544500 3.752589 4.290800 0.000000 4.414709 5.719093 2.767462 2.899702 5.222744 5.822642 6.611618 2.945296 2.147226 2.717697 1.094048 4.486133 2.795377 2.164960 3.482772 2.976521 3.500274 4.169944 3.755109 5.760638 4.265835 6.583715 3.061966 2.684945 3.776200 1.761012 0.000000 4.101079 6.598752 3.341115 2.637102 2.073593 3.286150 3.962386 2.145645 4.343519 3.896509 5.269951 1.089564 2.719774 6.607868 3.552364 3.300002 7.511117 4.617891 4.420425 2.714836 4.960693 4.139488 5.056103 4.679675 4.081109 5.612811 4.949067 0.000000 2.755799 6.675774 2.729139 3.359254 2.067800 2.584727 4.233207 2.181940 4.100126 4.264739 5.028768 1.086727 2.764763 6.483971 2.987304 3.917957 7.139209 4.221955 4.931206 3.324973 5.036191 3.815633 4.616660 5.233304 4.453150 5.045332 4.951340 1.771775 0.000000 6.318183 7.350353 4.603000 4.931542 7.170268 7.543642 8.165434 5.179073 3.480522 4.155714 2.143535 6.691349 5.178584 1.094733 5.667167 5.267228 2.154298 6.170796 5.804906 7.564632 6.217770 8.105877 3.805641 3.736112 5.000039 2.524831 2.400019 7.245343 7.145525 0.000000 6.596616 8.095660 4.171259 4.032312 6.275443 6.705423 6.909271 4.660095 2.784167 2.954016 2.166589 6.069518 5.094484 1.096039 5.933797 5.181286 2.163337 6.706179 6.043752 6.405022 6.735635 7.039186 3.037827 2.338592 3.624388 3.068410 2.537393 6.588294 6.727600 1.750557 0.000000 4.916014 4.865146 3.838885 2.308848 4.658400 5.819556 6.192750 2.700198 3.991932 3.432092 4.007396 3.624734 2.138622 5.040432 3.368508 1.080875 6.416553 3.857395 2.135198 4.957605 3.366197 6.571087 5.063018 3.460702 4.283079 4.617359 3.113230 3.323169 4.313531 5.277176 4.892060 0.000000 6.174843 8.771126 4.515618 5.761144 7.113375 7.014209 7.925661 5.651805 3.542844 4.744172 2.812377 6.926587 6.022255 2.177030 6.241239 6.643483 1.095040 6.998201 7.367605 7.653779 7.510339 7.512642 3.168479 4.781467 5.243448 2.560389 3.764080 7.769232 7.169666 2.529752 3.077736 6.811538 0.000000 6.546716 9.464449 4.157123 5.070953 6.282737 6.178980 6.678528 5.254822 2.933499 3.785670 2.888171 6.405222 6.022824 2.190546 6.563003 6.636249 1.093608 7.548246 7.615197 6.569884 8.009026 6.410832 2.264885 3.818992 3.997261 3.165700 3.903816 7.233167 6.836802 3.078396 2.523939 6.569860 1.767175 0.000000 7.587304 9.670548 5.470064 6.136272 7.805406 7.835517 8.284063 6.423870 4.178456 4.918084 3.516033 7.749759 6.895690 2.176677 7.389777 7.265346 1.093901 8.141310 8.030364 8.068382 8.422420 8.112879 3.820961 4.613417 5.325273 3.762862 4.318340 8.486298 8.199188 2.470664 2.514443 7.187886 1.768756 1.763398 0.000000 2.784109 2.861983 5.056018 5.829394 6.617976 7.106840 8.777455 4.740926 5.947475 6.657561 5.515281 5.253956 3.419362 6.858388 2.153032 3.857898 7.769061 1.081370 3.403145 7.731458 2.153860 8.375256 6.730870 7.130969 7.502464 5.014958 4.987349 5.434413 4.787918 6.802218 7.496031 4.938759 7.416475 8.133292 8.699727 0.000000 5.626099 2.879674 5.680271 4.701710 6.797092 7.890557 8.542635 4.688901 5.922505 5.715819 5.427266 5.522149 3.419412 6.373108 3.862381 2.152911 7.821502 3.403338 1.082064 7.271766 2.154405 8.807340 7.005997 5.627240 6.664542 5.739749 4.364077 5.136034 5.870376 6.204722 6.419459 2.465646 8.027076 8.244218 8.515390 4.299003 0.000000 6.231132 8.849164 4.212958 2.903913 2.129672 3.236321 2.152967 3.453921 4.582394 3.511313 5.858516 2.832967 4.664119 6.780733 5.798470 5.014674 7.504409 6.970681 6.320867 1.077728 7.174734 3.156296 4.988876 4.156995 3.034315 6.517772 5.775008 2.659658 3.790966 7.626772 6.410292 4.499430 8.050537 6.962728 8.322536 7.864677 6.822208 0.000000 6.561814 11.113019 4.822026 5.451217 3.135065 2.099378 2.153907 5.213259 5.332772 5.247864 6.827688 4.482297 6.655869 7.652369 7.213093 7.688839 7.573225 8.592560 8.998645 3.141066 9.379848 1.078797 4.922520 6.204107 4.448131 7.051798 7.353947 5.177904 4.672952 8.691487 7.633912 7.592252 7.816212 6.680384 8.427130 9.146532 9.816620 4.169340 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3273339 0.1571766 0.1307334 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= 2.47D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.55D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26263177919 -1817.26263178 1 1.811335140717e+03 -8.586016724334e+03 2.802427673995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0063 247.65 0.0034 0.000 87 90 -0.20105 88 90 -0.36185 88 91 0.13372 89 90 0.19772 89 91 0.51280 -1817.07865194 2 Singlet-A 5.4805 226.23 0.1357 0.000 86 90 -0.11561 87 90 0.33101 88 91 0.22896 89 90 0.51651 89 91 -0.19439 3 Singlet-A 5.5065 225.16 0.0241 0.000 86 90 -0.14876 87 90 0.42124 88 90 -0.40855 88 91 -0.18194 89 90 -0.27970 4 Singlet-A 5.6242 220.45 0.0301 0.000 86 91 -0.17849 87 91 0.51420 88 91 -0.41410 89 90 0.13255 5 Singlet-A 5.7470 215.74 0.0022 0.000 89 92 0.49896 89 93 0.47914 6 Singlet-A 5.9081 209.86 0.0099 0.000 85 90 0.48890 86 90 0.47041 87 91 0.12685 7 Singlet-A 5.9983 206.70 0.4023 0.000 85 90 -0.16594 85 91 -0.19701 86 90 0.20071 87 90 0.29182 87 91 -0.14836 88 90 0.24083 88 91 -0.11997 88 92 -0.19846 88 93 -0.18804 89 91 0.29114 8 Singlet-A 6.0086 206.35 0.0602 0.000 85 90 -0.11075 85 91 -0.12242 87 90 0.16164 87 92 0.20672 87 93 0.19753 88 90 0.13657 88 92 0.39947 88 93 0.36551 89 91 0.15005 9 Singlet-A 6.0460 205.07 0.0411 0.000 85 90 -0.18824 85 91 0.43544 86 90 0.23635 86 91 0.36289 87 91 -0.13152 88 91 -0.19305 10 Singlet-A 6.0643 204.45 0.1579 0.000 86 90 -0.16198 86 91 0.35111 87 90 0.15984 87 91 0.33965 88 90 0.19562 88 91 0.24876 89 90 -0.17614 89 91 0.18905 PT45206.700S Thu Sep 9 03:23:03 2021 GINC-CIBELES2-329 PAULAPLA 09-Sep-2021 0 Electronic spectrum propiconazole_RR CONF184 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2626318 RMSD=3.368e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5193876931 -1.1715906933 2.443050853 0 0.8120736046 -5.3761045424 -0.9027993182 0 -0.6465865477 1.0464593711 0.7098014169 0 0.0694612776 1.2449949034 -1.4382736637 0 1.6863071367 2.6877030232 0.4394708894 0 1.3673533994 3.2992544755 1.6150139281 0 1.5955307964 4.8267474686 -0.0375204035 0 0.3871283951 0.6649491105 -0.176893135 0 -1.8158850808 1.4005668889 -0.0730538027 0 -1.1669593449 1.9827466954 -1.3236487581 0 -2.7148019983 0.1890722298 -0.3180072188 0 1.7326449252 1.2430136376 0.3060161157 0 0.501983618 -0.8619299562 -0.3202751861 0 -4.0817188741 0.5450558926 -0.9213131785 0 0.5583246929 -1.738599676 0.7705648476 0 0.5706323745 -1.4281369653 -1.5969958368 0 -4.9963727052 1.329330192 0.024869563 0 0.6509854663 -3.1185219725 0.6042076797 0 0.6687530517 -2.8003325823 -1.7966777586 0 1.8063879127 3.6122483172 -0.5284910989 0 0.7010328524 -3.6312541172 -0.6846237622 0 1.3305118263 4.5750945451 1.275456034 0 -2.3341240031 2.1665630971 0.5025626568 0 -1.7447383004 1.8204665735 -2.2330414906 0 -0.9441612074 3.0463741698 -1.2070371433 0 -2.8590743926 -0.3193325728 0.6412300399 0 -2.192196021 -0.5102205159 -0.9774108711 0 2.4930836348 0.9874946283 -0.4312705534 0 2.0156065609 0.8214793975 1.2668584052 0 -4.5781038365 -0.3879891297 -1.2067409612 0 -3.9395016577 1.1096662626 -1.8499095098 0 0.5342964003 -0.7742135421 -2.456853476 0 -5.147473276 0.783360924 0.9619916737 0 -4.5829305388 2.3104403725 0.2748042002 0 -5.9781297882 1.4932511548 -0.4288945096 0 0.6827712663 -3.7729353772 1.4644941429 0 0.7140644568 -3.2096136777 -2.7973261999 0 2.054527958 3.3616956932 -1.5468950134 0 1.1125760786 5.3480319644 1.9957857704 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF18 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF184 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1159 A 1027 A 1027 1497 1159 89 89 2155.0323648394 39 39 39 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 -0.0478195015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381293 0.000000 3.046867 6.780671 0.000000 4.594235 6.684098 2.272964 0.000000 4.502242 8.221373 2.865162 2.867320 0.000000 4.625273 9.050391 3.154433 3.902188 1.362948 0.000000 6.579618 10.269406 4.458269 4.137626 2.193461 2.261895 0.000000 3.202261 6.099332 1.414335 1.424235 2.481794 3.333367 4.335923 0.000000 4.289554 7.315594 1.451039 2.332929 3.766265 4.072787 4.835053 2.324905 0.000000 5.194385 7.631931 2.298334 1.444352 3.427344 4.097764 4.168191 2.338125 1.524476 0.000000 4.464844 6.614531 2.463538 3.181523 5.117293 5.483958 6.337639 3.141392 1.528324 2.573791 0.000000 3.445174 6.791275 2.421243 2.410131 1.451580 2.464760 3.602772 1.542003 3.572196 3.407450 4.613023 0.000000 2.780677 4.562155 2.454021 2.424073 3.818341 4.670082 5.799728 1.537891 3.248465 3.447363 3.384128 2.517450 0.000000 5.952815 7.681776 3.835632 4.241398 6.301809 6.611426 7.165552 4.532012 2.566212 3.274851 1.535957 5.983336 4.832306 0.000000 1.766416 4.011979 3.035137 3.744301 4.579751 5.171808 6.695714 2.589214 4.025286 4.605513 3.951489 3.238032 1.400591 5.441281 0.000000 4.048508 4.015800 3.595353 2.724335 4.725682 5.770615 6.527324 2.536016 4.002428 3.837717 3.878822 3.479479 1.398327 5.098471 2.387861 0.000000 6.521182 8.919724 4.412458 5.273573 6.831931 6.848808 7.462507 5.428093 3.182792 4.112160 2.573581 6.735442 5.928969 1.531972 6.389282 6.420718 0.000000 2.681269 2.719136 4.363704 4.852853 5.900108 6.536266 8.026910 3.872259 5.192908 5.748434 4.808241 4.503543 2.443170 6.176367 1.392999 2.776537 7.211912 0.000000 4.544272 2.730231 4.776020 4.105153 6.012846 7.023720 7.881999 3.835517 5.176086 5.145041 4.750942 4.679940 2.442331 5.875787 2.780325 1.390116 7.243328 2.421944 0.000000 5.776811 9.050926 3.759485 3.073842 1.343932 2.210278 1.326846 3.290059 4.268468 3.482577 5.674821 2.512989 4.665093 6.650698 5.645953 5.298517 7.196907 6.922516 6.635036 0.000000 3.983125 1.761940 5.063744 4.974402 6.493348 7.332412 8.529751 4.337475 5.659339 5.951030 5.137823 5.079771 2.800273 6.353920 2.391669 2.388127 7.587569 1.387979 1.388574 7.329019 0.000000 5.919932 10.199997 4.084134 4.477068 2.094686 1.320767 1.362891 4.276509 4.668610 4.439930 6.175830 3.493464 5.726609 7.096425 6.380746 6.698297 7.220001 7.752681 8.017035 2.099466 8.460633 0.000000 4.801176 8.292493 2.036016 3.223873 4.054557 4.027589 4.776029 3.181465 1.089337 2.175111 2.174562 4.174947 4.229934 2.776832 4.867071 5.076182 2.831381 6.070695 6.242902 4.505210 6.651035 4.452858 0.000000 5.995374 7.752256 3.235019 2.062558 4.434692 5.165216 5.001543 3.179280 2.201573 1.089568 2.696262 4.344244 3.987692 2.967959 5.195450 4.039668 3.989048 6.179246 5.231361 4.327409 6.172573 5.417997 2.819697 0.000000 5.766831 8.609011 2.786123 2.079872 3.123939 3.656641 3.314745 2.916284 2.180482 1.092950 3.477027 3.564650 4.260578 4.022748 5.391136 4.740033 4.570148 6.620502 6.093697 2.888972 6.897122 3.697823 2.372508 1.787864 0.000000 3.922615 6.436792 2.600998 3.917624 5.453757 5.648462 6.840055 3.489408 2.134596 3.467502 1.095183 4.861808 3.537742 2.164155 3.702656 4.242875 2.768760 4.489694 4.954223 6.212255 5.039948 6.473816 2.544500 3.752589 4.290800 0.000000 4.414709 5.719093 2.767462 2.899702 5.222744 5.822642 6.611618 2.945296 2.147226 2.717697 1.094048 4.486133 2.795377 2.164960 3.482772 2.976521 3.500274 4.169944 3.755109 5.760638 4.265835 6.583715 3.061966 2.684945 3.776200 1.761012 0.000000 4.101079 6.598752 3.341115 2.637102 2.073593 3.286150 3.962386 2.145645 4.343519 3.896509 5.269951 1.089564 2.719774 6.607868 3.552364 3.300002 7.511117 4.617891 4.420425 2.714836 4.960693 4.139488 5.056103 4.679675 4.081109 5.612811 4.949067 0.000000 2.755799 6.675774 2.729139 3.359254 2.067800 2.584727 4.233207 2.181940 4.100126 4.264739 5.028768 1.086727 2.764763 6.483971 2.987304 3.917957 7.139209 4.221955 4.931206 3.324973 5.036191 3.815633 4.616660 5.233304 4.453150 5.045332 4.951340 1.771775 0.000000 6.318183 7.350353 4.603000 4.931542 7.170268 7.543642 8.165434 5.179073 3.480522 4.155714 2.143535 6.691349 5.178584 1.094733 5.667167 5.267228 2.154298 6.170796 5.804906 7.564632 6.217770 8.105877 3.805641 3.736112 5.000039 2.524831 2.400019 7.245343 7.145525 0.000000 6.596616 8.095660 4.171259 4.032312 6.275443 6.705423 6.909271 4.660095 2.784167 2.954016 2.166589 6.069518 5.094484 1.096039 5.933797 5.181286 2.163337 6.706179 6.043752 6.405022 6.735635 7.039186 3.037827 2.338592 3.624388 3.068410 2.537393 6.588294 6.727600 1.750557 0.000000 4.916014 4.865146 3.838885 2.308848 4.658400 5.819556 6.192750 2.700198 3.991932 3.432092 4.007396 3.624734 2.138622 5.040432 3.368508 1.080875 6.416553 3.857395 2.135198 4.957605 3.366197 6.571087 5.063018 3.460702 4.283079 4.617359 3.113230 3.323169 4.313531 5.277176 4.892060 0.000000 6.174843 8.771126 4.515618 5.761144 7.113375 7.014209 7.925661 5.651805 3.542844 4.744172 2.812377 6.926587 6.022255 2.177030 6.241239 6.643483 1.095040 6.998201 7.367605 7.653779 7.510339 7.512642 3.168479 4.781467 5.243448 2.560389 3.764080 7.769232 7.169666 2.529752 3.077736 6.811538 0.000000 6.546716 9.464449 4.157123 5.070953 6.282737 6.178980 6.678528 5.254822 2.933499 3.785670 2.888171 6.405222 6.022824 2.190546 6.563003 6.636249 1.093608 7.548246 7.615197 6.569884 8.009026 6.410832 2.264885 3.818992 3.997261 3.165700 3.903816 7.233167 6.836802 3.078396 2.523939 6.569860 1.767175 0.000000 7.587304 9.670548 5.470064 6.136272 7.805406 7.835517 8.284063 6.423870 4.178456 4.918084 3.516033 7.749759 6.895690 2.176677 7.389777 7.265346 1.093901 8.141310 8.030364 8.068382 8.422420 8.112879 3.820961 4.613417 5.325273 3.762862 4.318340 8.486298 8.199188 2.470664 2.514443 7.187886 1.768756 1.763398 0.000000 2.784109 2.861983 5.056018 5.829394 6.617976 7.106840 8.777455 4.740926 5.947475 6.657561 5.515281 5.253956 3.419362 6.858388 2.153032 3.857898 7.769061 1.081370 3.403145 7.731458 2.153860 8.375256 6.730870 7.130969 7.502464 5.014958 4.987349 5.434413 4.787918 6.802218 7.496031 4.938759 7.416475 8.133292 8.699727 0.000000 5.626099 2.879674 5.680271 4.701710 6.797092 7.890557 8.542635 4.688901 5.922505 5.715819 5.427266 5.522149 3.419412 6.373108 3.862381 2.152911 7.821502 3.403338 1.082064 7.271766 2.154405 8.807340 7.005997 5.627240 6.664542 5.739749 4.364077 5.136034 5.870376 6.204722 6.419459 2.465646 8.027076 8.244218 8.515390 4.299003 0.000000 6.231132 8.849164 4.212958 2.903913 2.129672 3.236321 2.152967 3.453921 4.582394 3.511313 5.858516 2.832967 4.664119 6.780733 5.798470 5.014674 7.504409 6.970681 6.320867 1.077728 7.174734 3.156296 4.988876 4.156995 3.034315 6.517772 5.775008 2.659658 3.790966 7.626772 6.410292 4.499430 8.050537 6.962728 8.322536 7.864677 6.822208 0.000000 6.561814 11.113019 4.822026 5.451217 3.135065 2.099378 2.153907 5.213259 5.332772 5.247864 6.827688 4.482297 6.655869 7.652369 7.213093 7.688839 7.573225 8.592560 8.998645 3.141066 9.379848 1.078797 4.922520 6.204107 4.448131 7.051798 7.353947 5.177904 4.672952 8.691487 7.633912 7.592252 7.816212 6.680384 8.427130 9.146532 9.816620 4.169340 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3273339 0.1571766 0.1307334 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.66D-07 NBFU= 1024 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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26719312931 -1817.33270406308 -0.065510933773 -1817.33263292632 0.000071136764 -1817.33316730582 -0.000534379506 -1817.33320073561 -0.000033429785 -1817.33320480549 -0.000004069884 -1817.33320524201 -0.000000436519 -1817.33320527473 -0.000000032718 -1817.33320527970 -0.000000004969 -1817.33320528012 -0.000000000422 -1817.33320528016 -0.000000000040 -1817.33320528018 -0.000000000026 -1817.33320528 12 1.811018572354e+03 -8.586139612563e+03 2.802796557086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT40516.800S Thu Sep 9 03:51:30 2021 GINC-CIBELES2-329 PAULAPLA 09-Sep-2021 0 Single Point propiconazole_RR CONF184 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3332053 RMSD=6.131e-09 Dipole=-0.7760147,-0.8181489,-1.7518964 Quadrupole=10.6178105,-15.5634572,4.9456467,-6.6688456,-0.503417,-2.1431536 PG=C01 [X(C15H17Cl2N3O2)] 0 0.5193876931 -1.1715906933 2.443050853 0 0.8120736046 -5.3761045424 -0.9027993182 0 -0.6465865477 1.0464593711 0.7098014169 0 0.0694612776 1.2449949034 -1.4382736637 0 1.6863071367 2.6877030232 0.4394708894 0 1.3673533994 3.2992544755 1.6150139281 0 1.5955307964 4.8267474686 -0.0375204035 0 0.3871283951 0.6649491105 -0.176893135 0 -1.8158850808 1.4005668889 -0.0730538027 0 -1.1669593449 1.9827466954 -1.3236487581 0 -2.7148019983 0.1890722298 -0.3180072188 0 1.7326449252 1.2430136376 0.3060161157 0 0.501983618 -0.8619299562 -0.3202751861 0 -4.0817188741 0.5450558926 -0.9213131785 0 0.5583246929 -1.738599676 0.7705648476 0 0.5706323745 -1.4281369653 -1.5969958368 0 -4.9963727052 1.329330192 0.024869563 0 0.6509854663 -3.1185219725 0.6042076797 0 0.6687530517 -2.8003325823 -1.7966777586 0 1.8063879127 3.6122483172 -0.5284910989 0 0.7010328524 -3.6312541172 -0.6846237622 0 1.3305118263 4.5750945451 1.275456034 0 -2.3341240031 2.1665630971 0.5025626568 0 -1.7447383004 1.8204665735 -2.2330414906 0 -0.9441612074 3.0463741698 -1.2070371433 0 -2.8590743926 -0.3193325728 0.6412300399 0 -2.192196021 -0.5102205159 -0.9774108711 0 2.4930836348 0.9874946283 -0.4312705534 0 2.0156065609 0.8214793975 1.2668584052 0 -4.5781038365 -0.3879891297 -1.2067409612 0 -3.9395016577 1.1096662626 -1.8499095098 0 0.5342964003 -0.7742135421 -2.456853476 0 -5.147473276 0.783360924 0.9619916737 0 -4.5829305388 2.3104403725 0.2748042002 0 -5.9781297882 1.4932511548 -0.4288945096 0 0.6827712663 -3.7729353772 1.4644941429 0 0.7140644568 -3.2096136777 -2.7973261999 0 2.054527958 3.3616956932 -1.5468950134 0 1.1125760786 5.3480319644 1.9957857704