Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF5 octanol EM64L-G16RevC.01 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H15F2N3Si)] C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 300.2736063999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4054,.758,.6674;5.8656,-1.4054,-.5497;-3.8688,-3.3531,-.1626;-1.3881,2.354,-.7269;-2.0838,2.7315,.3444;-3.4449,2.4616,-1.4099;.0323,2.1018,-.6429;2.106,.0695,.2618;-.8989,-.568,.4448;.379,1.4651,2.3992;3.1068,.8897,-.2663;-.9105,-1.3732,-.6974;2.4269,-1.267,.5104;-1.9285,-.7366,1.3716;4.3766,.405,-.5442;-1.9044,-2.3159,-.913;3.6899,-1.7757,.2423;-2.9346,-1.6727,1.1787;-2.2083,2.1892,-1.763;4.6421,-.9249,-.2832;-2.9013,-2.4446,.0349;-3.3114,2.7878,-.1132;.5509,3.0405,-.4358;.3649,1.7675,-1.6265;-.5836,1.913,2.6466;.6025,.6985,3.1439;1.137,2.2448,2.5013;2.9104,1.9352,-.4748;-.1299,-1.2768,-1.4438;1.6831,-1.9408,.9193;-1.9631,-.1302,2.2683;5.1431,1.0487,-.956;-1.9042,-2.9367,-1.7996;3.9261,-2.8139,.4369;-3.7289,-1.7966,1.9036;-1.8679,1.877,-2.7378;-4.1394,3.0771,.5154; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587875/Gau-24713.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587875/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF5/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flusilazole CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9136 1.8789 1.8732 1.8708 1.3413 1.3418 1.3321 1.445 1.3317 1.3113 1.3145 1.3437 1.0923 1.0909 1.3976 1.3969 1.3975 1.3955 1.0902 1.0919 1.0922 1.3873 1.084 1.3867 1.0843 1.3877 1.0837 1.3878 1.0831 1.381 1.0823 1.3816 1.0824 1.3808 1.0823 1.3803 1.0824 1.0787 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 106.6186 106.2582 111.4488 110.192 110.5513 111.5768 121.0698 109.8202 128.984 102.7363 102.4765 110.7368 112.3998 110.0431 109.1329 107.5068 106.8306 120.9755 121.3411 117.6605 120.7171 121.3541 117.8385 112.1984 111.2916 110.2792 108.3197 107.357 107.1844 121.7414 120.5906 117.6679 121.6517 120.3525 117.9953 121.6992 120.2855 118.0149 121.6113 120.3856 118.0029 118.3308 121.1045 120.5647 118.2822 121.1423 120.5755 118.3739 121.0292 120.5967 118.3508 121.074 120.5751 110.1713 122.9881 126.8405 118.8681 118.9384 122.1936 118.8385 118.8963 122.265 114.7924 121.7752 123.4323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 159.5663 -78.0822 40.8471 42.0333 164.3848 -76.6859 -79.712 42.6395 161.5688 34.3361 -147.4462 149.2382 -32.5441 -86.9588 91.2589 68.7148 -107.7567 -46.4152 137.1133 -169.6216 13.9069 59.0326 -179.4084 -60.5894 177.4216 -61.0194 57.7997 -59.5766 61.9824 -179.1986 -176.8266 -0.5562 57.3162 -66.9219 177.5606 -118.1686 117.5934 2.0759 0.57 -179.5155 176.4597 -3.6258 0.3798 -179.5275 -0.3088 179.7808 -0.0537 179.8519 178.5657 -1.5398 0.2844 -179.8211 -178.4977 1.7499 -0.223 -179.9753 -176.8001 3.4442 -0.2076 -179.9633 176.7632 -3.0624 0.1936 -179.632 -0.1377 179.8089 179.9648 -0.0886 0.1833 -179.8703 179.9446 -0.109 0.0179 -179.8475 179.7757 -0.0897 -0.1563 179.9689 179.6733 -0.2014 179.8967 -0.0813 -0.0502 179.9718 179.9853 -0.1438 0.0385 179.9094 -179.8381 0.14 0.0279 -179.9941 -179.9986 0.1306 -0.1232 -179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 582 A 926 604 1867.8496600444 37 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= 582 RedAO= T EigKep= 1.08D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.13D-07 NBFU= 581 Berny optimization. local minimum Step number 29 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00092 0.00181 0.00257 0.00573 0.01529 0.01696 0.01771 0.02043 0.02139 0.02194 0.02198 0.02205 0.02222 0.02253 0.02290 0.02292 0.02295 0.02300 0.02320 0.02321 0.02336 0.02358 0.02422 0.02702 0.02739 0.03917 0.05096 0.05384 0.05609 0.05637 0.05985 0.06146 0.06692 0.07304 0.09581 0.11112 0.14151 0.15211 0.15598 0.15918 0.15958 0.15995 0.16000 0.16000 0.16003 0.16006 0.16018 0.16024 0.16064 0.16145 0.16435 0.19264 0.19999 0.20516 0.21237 0.21509 0.21858 0.22006 0.22032 0.22512 0.23021 0.23319 0.23610 0.24047 0.24865 0.24997 0.25004 0.25404 0.30992 0.34549 0.34573 0.34590 0.34828 0.35009 0.35496 0.35577 0.35624 0.35658 0.35687 0.35712 0.35713 0.35718 0.36163 0.36212 0.38862 0.40441 0.42985 0.43081 0.43165 0.43577 0.46360 0.46561 0.47780 0.47868 0.48374 0.48693 0.48770 0.49709 0.52752 0.55327 0.56864 0.59326 0.63435 0.65139 -1.02686873e-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 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 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 3.62881 3.56394 3.55768 3.53937 2.57876 2.57860 2.56770 2.76196 2.53835 2.50303 2.51175 2.56667 2.06403 2.06376 2.65674 2.65465 2.65670 2.65256 2.06590 2.06834 2.06889 2.63491 2.05127 2.63264 2.05137 2.63538 2.05004 2.63671 2.04961 2.61674 2.04746 2.61849 2.04749 2.61608 2.04759 2.61466 2.04734 2.03835 2.04009 1.86210 1.85258 1.92250 1.92901 1.95117 1.94223 2.12019 1.91063 2.24887 1.79488 1.79503 1.95710 1.95464 1.91261 1.88465 1.87473 1.87666 2.10728 2.11829 2.05730 2.10447 2.11831 2.05850 1.94527 1.93643 1.91837 1.89624 1.88160 1.88403 2.12183 2.10296 2.05839 2.12188 2.09850 2.06279 2.12162 2.09697 2.06459 2.12096 2.09985 2.06238 2.06017 2.12670 2.09631 2.05934 2.12805 2.09579 2.06078 2.12624 2.09617 2.06022 2.12665 2.09632 1.92474 2.14309 2.21536 2.06894 2.06959 2.14466 2.06761 2.07009 2.14548 1.99944 2.12614 2.15759 2.95528 -1.20591 0.87511 0.89763 3.01962 -1.18254 -1.20687 0.91513 2.99616 0.68839 -2.48035 2.69508 -0.47365 -1.41436 1.70009 1.19577 -1.87800 -0.81690 2.39252 -2.99574 0.21368 1.00660 3.12228 -1.07845 3.07373 -1.09378 0.98868 -1.04311 1.07257 -3.12816 -3.06956 -0.01026 1.34852 -0.81312 -2.83239 -1.69339 2.42816 0.40889 0.01088 -3.12858 3.06233 -0.07714 0.00659 -3.12953 -0.00634 3.13302 -0.00037 3.13564 3.11700 -0.02483 0.00163 -3.14020 -3.11521 0.03112 -0.00001 -3.13687 -3.07636 0.06843 -0.00032 -3.13872 3.07581 -0.06228 0.00032 -3.13777 -0.00172 3.13848 3.14010 -0.00288 0.00090 -3.14084 3.13936 -0.00238 -0.00144 -3.14042 3.13551 -0.00348 -0.00090 -3.13977 3.13727 -0.00160 3.13999 0.00019 -0.00024 -3.14003 3.14055 -0.00153 -0.00090 3.14021 -3.13844 0.00136 0.00060 3.14039 -3.14055 0.00153 -0.00163 3.14045 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00001 0.00001 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00009 -0.00011 -0.00008 -0.00010 -0.00007 -0.00009 0.00036 0.00037 0.00035 0.00036 0.00036 0.00036 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 -0.00001 0.00000 -0.00007 -0.00006 -0.00007 -0.00009 -0.00008 -0.00009 -0.00000 0.00002 0.00001 0.00004 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -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 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00025 -0.00027 -0.00025 -0.00026 -0.00028 -0.00026 -0.00027 -0.00028 -0.00027 -0.00013 -0.00017 -0.00011 -0.00015 -0.00011 -0.00015 0.00026 0.00030 0.00025 0.00029 0.00026 0.00030 0.00025 0.00023 0.00023 0.00023 0.00021 0.00021 0.00023 0.00021 0.00021 0.00011 -0.00003 -0.00022 -0.00019 -0.00020 -0.00006 -0.00003 -0.00004 0.00003 -0.00001 -0.00011 -0.00016 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 3.62881 3.56395 3.55768 3.53938 2.57876 2.57860 2.56771 2.76196 2.53834 2.50303 2.51175 2.56667 2.06403 2.06376 2.65675 2.65464 2.65670 2.65256 2.06590 2.06834 2.06889 2.63491 2.05126 2.63264 2.05136 2.63538 2.05004 2.63670 2.04961 2.61674 2.04746 2.61848 2.04749 2.61608 2.04758 2.61466 2.04734 2.03835 2.04009 1.86210 1.85259 1.92249 1.92901 1.95116 1.94223 2.12018 1.91062 2.24887 1.79487 1.79503 1.95709 1.95461 1.91263 1.88465 1.87472 1.87667 2.10726 2.11832 2.05730 2.10446 2.11831 2.05850 1.94527 1.93640 1.91839 1.89624 1.88161 1.88403 2.12183 2.10297 2.05839 2.12188 2.09850 2.06280 2.12163 2.09696 2.06459 2.12095 2.09985 2.06238 2.06017 2.12671 2.09631 2.05934 2.12806 2.09579 2.06077 2.12624 2.09617 2.06021 2.12665 2.09632 1.92474 2.14309 2.21535 2.06893 2.06959 2.14466 2.06761 2.07009 2.14548 1.99944 2.12614 2.15759 2.95502 -1.20618 0.87486 0.89736 3.01935 -1.18280 -1.20714 0.91485 2.99588 0.68826 -2.48051 2.69497 -0.47380 -1.41448 1.69994 1.19602 -1.87770 -0.81665 2.39281 -2.99548 0.21398 1.00684 3.12250 -1.07822 3.07396 -1.09357 0.98889 -1.04288 1.07278 -3.12794 -3.06945 -0.01029 1.34830 -0.81331 -2.83259 -1.69345 2.42813 0.40885 0.01092 -3.12860 3.06222 -0.07730 0.00660 -3.12951 -0.00637 3.13304 -0.00036 3.13565 3.11697 -0.02486 0.00163 -3.14020 -3.11518 0.03115 -0.00002 -3.13687 -3.07632 0.06847 -0.00032 -3.13872 3.07577 -0.06232 0.00032 -3.13777 -0.00172 3.13848 3.14010 -0.00288 0.00090 -3.14084 3.13936 -0.00238 -0.00142 -3.14041 3.13551 -0.00348 -0.00090 -3.13977 3.13726 -0.00160 3.13999 0.00019 -0.00024 -3.14003 3.14055 -0.00154 -0.00090 3.14020 -3.13845 0.00135 0.00059 3.14039 -3.14055 0.00154 -0.00163 3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001710 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.872980e-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 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9203 1.886 1.8826 1.873 1.3646 1.3645 1.3588 1.4616 1.3432 1.3245 1.3292 1.3582 1.0922 1.0921 1.4059 1.4048 1.4059 1.4037 1.0932 1.0945 1.0948 1.3943 1.0855 1.3931 1.0855 1.3946 1.0848 1.3953 1.0846 1.3847 1.0835 1.3856 1.0835 1.3844 1.0835 1.3836 1.0834 1.0786 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 106.6906 106.145 110.151 110.524 111.7939 111.2815 121.4777 109.4708 128.851 102.8389 102.8479 112.1335 111.9927 109.5842 107.9823 107.4138 107.5246 120.7383 121.3693 117.8749 120.5771 121.37 117.9432 111.456 110.9491 109.9147 108.6463 107.8079 107.9467 121.572 120.491 117.937 121.5749 120.2354 118.1894 121.5601 120.1473 118.2921 121.5219 120.3124 118.1654 118.0392 121.8508 120.1099 117.9917 121.9286 120.0798 118.074 121.8244 120.1015 118.0417 121.8478 120.1104 110.2794 122.7899 126.9305 118.5414 118.5788 122.8797 118.4656 118.6077 122.9267 114.5593 121.819 123.621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 169.3248 -69.0937 50.1402 51.4302 173.0117 -67.7544 -69.1483 52.4332 171.6671 39.442 -142.1134 154.4169 -27.1384 -81.0369 97.4078 68.5123 -107.6012 -46.8051 137.0814 -171.6435 12.2431 57.6738 178.8932 -61.7907 176.1118 -62.6689 56.6472 -59.7656 61.4537 -179.2302 -175.8726 -0.5879 77.2644 -46.5884 -162.2839 -97.0241 139.1231 23.4276 0.6236 -179.2547 175.4587 -4.4196 0.3778 -179.3087 -0.3634 179.5086 -0.021 179.6591 178.591 -1.4226 0.0933 -179.9203 -178.4882 1.783 -0.0005 -179.7293 -176.2625 3.9206 -0.0186 -179.8355 176.2311 -3.5685 0.0186 -179.781 -0.0988 179.8214 179.9145 -0.1653 0.0515 -179.9571 179.872 -0.1365 -0.0822 -179.933 179.6515 -0.1992 -0.0516 -179.8955 179.7522 -0.0917 179.908 0.0111 -0.0137 -179.9106 179.94 -0.0878 -0.0515 179.9206 -179.8192 0.0777 0.0342 179.931 -179.94 0.0878 -0.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363784402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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7.124505 2.479221 4.500397 4.961064 8.293872 0.000000 5.049610 2.593748 7.857600 7.596319 8.474677 9.363646 6.362492 3.432333 5.335116 6.018693 3.875843 5.145307 2.170841 6.325948 3.404585 5.983517 1.083536 7.035598 8.207226 2.143629 6.855135 9.447931 6.727455 6.169685 7.014268 5.714268 6.259422 4.960867 4.666942 2.480369 6.789436 4.283080 6.212820 0.000000 5.045740 9.982322 2.593621 5.556911 5.764736 5.332225 6.010172 6.384240 3.431554 5.291290 7.712190 3.875610 6.370382 2.171610 8.808711 3.405183 7.649016 1.083407 5.287871 8.744716 2.142940 5.602743 6.956022 6.376044 4.941523 5.149142 6.379746 8.030733 4.960811 5.529387 2.479175 9.814964 4.283008 7.919822 0.000000 3.978546 8.829486 5.443076 2.130041 3.233001 2.157084 2.854704 5.221151 3.585802 5.267387 5.823804 3.464036 6.023885 4.185913 7.012135 3.978915 7.181789 4.627620 1.078646 7.582224 4.507561 3.158418 3.717882 2.571906 5.071116 6.069183 5.826756 5.614780 3.549204 5.973084 4.737654 7.655831 4.413159 7.928141 5.411578 0.000000 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0.3454142 0.1691272 0.1275174 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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 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= 582 RedAO= T EigKep= 1.13D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.25D-07 NBFU= 581 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= 590 588 589 589 590 MxSgAt= 37 MxSgA2= 37. 1 -1.42951078e+00 -4.69156368e-01 4.15682264e-02 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 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002569315 0.000187403 0.001747650 0.014852058 -0.005896213 -0.003253552 -0.011456950 -0.010761179 -0.002432713 0.010771111 -0.001560732 -0.006784100 0.001068333 0.005686417 0.018148661 -0.014103776 -0.000141854 -0.006827566 0.007689641 -0.000551831 -0.000741850 -0.003726426 0.001593667 0.000802197 0.002871634 0.002881627 0.000777529 -0.000335274 0.001206972 0.001135968 -0.000805966 0.005231069 -0.001345531 0.003861170 0.000005305 -0.003852399 -0.003380655 -0.003728255 0.002096666 -0.000548879 0.002559943 0.004821783 0.003759575 0.003070771 -0.001872358 0.000210040 -0.002691956 -0.004441410 0.000779862 -0.004936273 0.001116220 -0.003901853 -0.000635009 0.003589690 0.006155759 -0.004653733 -0.015163913 -0.009787380 0.003960297 0.002193953 0.007635228 0.007022666 0.001737670 -0.014910034 0.004958659 0.008774396 0.000297408 0.000984483 0.001254930 -0.000093684 -0.001326510 -0.000325756 -0.001853255 0.000296376 -0.000495636 0.000360565 -0.002215152 0.000594718 0.001790889 0.001368698 -0.000806103 -0.000494347 0.001116226 -0.000270319 0.000945647 0.000231228 -0.000480013 -0.001120950 -0.000472632 0.000214462 0.000146051 0.000628862 0.000806505 0.001540172 -0.000420874 -0.000403864 -0.001132407 -0.001094031 -0.000372358 0.001494176 -0.000763438 -0.000279789 -0.001224771 -0.001035677 -0.000170050 0.000521774 -0.000172349 0.000052604 -0.000443803 0.000067029 0.000453678 0.018148661 0.004748974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.53167998608 -1272.53168083892 -0.000000852836 -1272.53168084028 -0.000000001361 -1272.53168084928 -0.000000009000 -1272.53168084957 -0.000000000294 -1272.53168084971 -0.000000000133 -1272.53168084977 -0.000000000069 -1272.53168084967 0.000000000108 -1272.53168085 8 1.268054842787e+03 -6.681785541146e+03 2.292898062677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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) PT198833.100S 2021-07-29T15:28:14.000 Mulliken charges: 1 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.330574 -0.196752 -0.193277 0.317283 -0.305205 -0.272828 -0.798612 0.853785 0.870140 -0.960533 -0.322260 -0.804056 -0.984361 -0.256970 0.171137 -0.161493 -0.067029 -0.132563 -0.025171 -0.438045 -0.325305 -0.051607 0.226145 0.223016 0.199624 0.204007 0.198835 0.169847 0.177887 0.178501 0.170779 0.165594 0.165175 0.165940 0.165641 0.176238 0.165918 -0.00000 -66.09475 -24.69682 -24.69627 -14.40692 -14.34221 -14.31133 -10.26637 -10.26597 -10.23816 -10.22108 -10.20169 -10.19016 -10.18904 -10.18876 -10.18843 -10.18612 -10.18569 -10.18561 -10.18484 -10.17356 -10.17174 -10.14573 -5.26801 -3.62644 -3.62617 -3.62540 -1.23284 -1.23229 -1.08613 -0.90864 -0.87119 -0.86917 -0.84549 -0.76518 -0.76406 -0.76182 -0.75043 -0.72197 -0.69202 -0.63298 -0.63191 -0.62883 -0.62201 -0.61373 -0.59947 -0.55520 -0.55294 -0.53938 -0.51943 -0.49840 -0.49607 -0.48588 -0.47731 -0.47677 -0.47630 -0.46003 -0.45109 -0.44552 -0.43755 -0.43592 -0.43339 -0.42326 -0.41397 -0.41142 -0.41057 -0.40250 -0.39469 -0.37412 -0.37286 -0.35440 -0.35329 -0.35037 -0.33680 -0.31590 -0.31507 -0.29225 -0.29022 -0.27240 -0.26973 -0.26700 -0.26068 -0.25290 -0.03376 -0.02897 -0.02627 -0.02324 -0.00778 -0.00073 0.01340 0.01413 0.01753 0.02633 0.02836 0.02897 0.03477 0.03669 0.04296 0.04673 0.05262 0.05396 0.05695 0.06437 0.06474 0.06885 0.07038 0.07391 0.07571 0.08662 0.08851 0.09131 0.09452 0.09712 0.10163 0.10504 0.10554 0.11037 0.11109 0.11573 0.11588 0.12016 0.12597 0.12730 0.13182 0.13610 0.13724 0.13973 0.14255 0.14485 0.14948 0.15149 0.15575 0.15788 0.15872 0.16322 0.16553 0.17084 0.17257 0.17563 0.17792 0.17972 0.18766 0.18823 0.19060 0.19514 0.19635 0.19870 0.20089 0.20298 0.20741 0.20863 0.21198 0.21452 0.21680 0.21880 0.22283 0.22419 0.22628 0.22878 0.23189 0.23463 0.23611 0.23841 0.24071 0.24291 0.24599 0.24727 0.24914 0.25587 0.26044 0.26527 0.26908 0.27102 0.27304 0.27540 0.27860 0.28072 0.28294 0.28889 0.29153 0.29574 0.29653 0.30539 0.30943 0.31225 0.31633 0.31858 0.32631 0.33232 0.33612 0.33995 0.34290 0.34651 0.35069 0.35481 0.35696 0.35803 0.36407 0.36798 0.37325 0.38013 0.38169 0.38820 0.39436 0.39810 0.40220 0.40876 0.41100 0.41868 0.43400 0.44023 0.44924 0.46234 0.46581 0.46708 0.47891 0.48737 0.49149 0.51133 0.52372 0.53977 0.54111 0.54752 0.55447 0.55534 0.56069 0.56916 0.57813 0.57943 0.58403 0.58798 0.59043 0.60155 0.60605 0.60864 0.61337 0.62474 0.63053 0.63998 0.64218 0.64546 0.64805 0.65553 0.65989 0.67162 0.67206 0.68472 0.68653 0.69000 0.69352 0.69638 0.70364 0.70608 0.70734 0.71462 0.71992 0.72615 0.73100 0.73753 0.74329 0.74826 0.75229 0.75970 0.76663 0.76963 0.77692 0.78363 0.79139 0.80043 0.80357 0.80699 0.81454 0.82431 0.83101 0.83768 0.84232 0.85142 0.85315 0.86009 0.86851 0.87231 0.87523 0.87751 0.88216 0.88801 0.89363 0.90097 0.91117 0.91251 0.91442 0.92029 0.93087 0.93673 0.94274 0.95018 0.95436 0.96970 0.97673 0.99459 1.00082 1.00932 1.01083 1.01841 1.02289 1.03320 1.04706 1.05556 1.05657 1.06513 1.07431 1.07977 1.08765 1.08943 1.09777 1.10451 1.13048 1.13326 1.14138 1.14494 1.16301 1.18148 1.18784 1.19497 1.21276 1.23080 1.26572 1.27095 1.28794 1.29670 1.30372 1.32138 1.32608 1.34250 1.35694 1.36784 1.37707 1.39605 1.41367 1.43091 1.44256 1.44665 1.45613 1.46156 1.48784 1.50309 1.50541 1.51439 1.51641 1.52220 1.53687 1.53816 1.54317 1.55400 1.55956 1.56131 1.57090 1.58557 1.59237 1.60562 1.61077 1.61309 1.61480 1.62345 1.64215 1.64568 1.66250 1.66320 1.67094 1.67784 1.68398 1.69341 1.69671 1.71605 1.72785 1.74604 1.74893 1.75608 1.76648 1.77192 1.77869 1.78070 1.78087 1.79008 1.80319 1.81208 1.82600 1.84378 1.85836 1.86718 1.87415 1.89531 1.89716 1.90083 1.90656 1.91692 1.91761 1.92074 1.93758 1.95552 1.95910 1.96682 1.97158 1.97473 1.98318 1.99688 2.00638 2.02415 2.03766 2.04907 2.05936 2.07539 2.07799 2.07977 2.09023 2.09711 2.10861 2.12134 2.14304 2.16012 2.19068 2.21062 2.21829 2.22716 2.24223 2.25318 2.28776 2.29982 2.31236 2.31617 2.32264 2.33085 2.33902 2.34715 2.36975 2.38325 2.40741 2.41555 2.42780 2.44752 2.45207 2.47081 2.51382 2.52203 2.53954 2.56524 2.57961 2.58845 2.60646 2.61213 2.61682 2.61942 2.63299 2.64718 2.65754 2.67327 2.68010 2.69333 2.69680 2.70263 2.71430 2.72084 2.72536 2.72744 2.73447 2.74655 2.75017 2.75280 2.77519 2.78515 2.79690 2.80728 2.80884 2.81298 2.82425 2.83224 2.83733 2.84520 2.85211 2.86380 2.89948 2.90512 2.91953 2.92492 2.94149 2.94590 2.94815 2.95319 2.97112 3.00496 3.04415 3.05902 3.06154 3.08601 3.09998 3.10993 3.13752 3.17242 3.18516 3.19905 3.22220 3.27628 3.30103 3.34073 3.34812 3.39362 3.42571 3.45538 3.49256 3.50479 3.52084 3.56606 3.59399 3.60125 3.65083 3.67104 3.67795 3.67918 3.77274 3.77871 3.78112 3.78181 3.79977 3.80621 3.82178 3.82759 3.86115 3.87072 3.88243 3.94405 3.96731 3.96833 3.98343 3.99506 4.00933 4.10349 4.10696 4.14659 4.14993 4.16154 4.16898 4.17709 4.46923 4.63727 4.80094 4.82606 4.83172 4.85920 4.86448 5.05705 5.44318 5.94721 6.32034 6.33374 6.43505 6.43723 6.71448 6.71617 11.59375 11.63717 11.68606 23.56043 23.58593 23.87710 23.91175 23.91864 23.93848 23.95112 23.95667 23.97236 23.99516 24.04333 24.04744 24.08981 24.09340 24.17479 24.17831 35.46845 35.53620 35.67601 66.78958 66.79392 141.42604 1-A. Mulliken charges: 1 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.370171 -0.209214 -0.206004 0.219673 -0.223000 -0.248039 -0.910063 0.785679 0.836295 -0.972198 -0.449362 -0.793401 -0.668085 -0.273597 0.098946 -0.148344 -0.091765 -0.138562 -0.077657 -0.405808 -0.279051 -0.033476 0.226159 0.228074 0.203424 0.207304 0.202789 0.172478 0.184006 0.182447 0.174918 0.168939 0.168939 0.169407 0.169523 0.186662 0.171791 -0.00000 -1.37805768e+00 -1.22037375e-01 -2.63473229e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5027 -0.3102 -0.0067 3.5164 -171.3731 -141.8126 -128.7538 6.0329 8.0255 1.5745 -24.0599 5.5006 18.5594 6.0329 8.0255 1.5745 10.1191 1.3576 -14.7332 -77.8859 -16.2233 58.1427 9.8738 20.1044 -6.8959 -15.4346 -7867.0112 -3341.2519 -829.9801 192.4112 209.7457 -69.7569 -5.3114 26.7275 -12.4960 -1651.7413 -1272.1307 -649.1475 -12.5651 64.7117 60.4469 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1272.5316808 2.546E-9 2.734E-6 -16.2385349,2.4867633,13.7517716,7.0930329,-6.3903162,-0.0361961 C01 [X(C16H15F2N3Si1)] 1.381946 -0.0643438 0.0053037 -0.000003180 0.000000425 -0.000000636 0.000005278 0.000001343 0.000005621 -0.000000906 -0.000004596 -0.000005115 0.000002663 -0.000001508 -0.000004129 -0.000002867 0.000002420 0.000002344 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0.000006070 0.000003495 -0.000000505 -0.000002448 0.000000802 0.000001723 0.000003678 -0.000001004 -0.000001922 -0.000004812 0.000001966 -0.000001238 -0.000001978 -0.000001938 -0.000001809 -0.000003950 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3889,.7118,.616;5.9561,-1.3407,-.4684;-3.8258,-3.5112,-.2208;-1.4025,2.4316,-.7151;-1.8817,3.2932,.2199;-3.5608,2.5405,-1.0874;.0014,2.0253,-.7302;2.1204,.0584,.2527;-.8902,-.6525,.3998;.2797,1.4823,2.3196;3.1406,.9259,-.1754;-.8687,-1.4794,-.737;2.4425,-1.2973,.4301;-1.9368,-.8252,1.3191;4.434,.4667,-.421;-1.8496,-2.4442,-.9558;3.7296,-1.7789,.1925;-2.9304,-1.7847,1.1215;-2.4161,1.9888,-1.4772;4.6941,-.8798,-.2292;-2.8594,-2.57,-.0154;-3.1783,3.328,-.049;.6134,2.9225,-.6144;.2108,1.6097,-1.7181;-.7061,1.9198,2.4982;.4793,.7397,3.0985;1.0228,2.2805,2.4162;2.9389,1.982,-.3249;-.0749,-1.3795,-1.4707;1.6825,-1.9999,.7552;-1.9928,-.2057,2.2076;5.2229,1.1306,-.7537;-1.8382,-3.0849,-1.8295;3.9825,-2.8239,.3269;-3.7415,-1.9213,1.8267;-2.2774,1.283,-2.2811;-3.8609,3.9425,.5183; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF5 octanol EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3889,.7118,.616;5.9561,-1.3407,-.4684;-3.8258,-3.5112,-.2208;-1.4025,2.4316,-.7151;-1.8817,3.2932,.2199;-3.5608,2.5405,-1.0874;.0014,2.0253,-.7302;2.1204,.0584,.2527;-.8902,-.6525,.3998;.2797,1.4823,2.3196;3.1406,.9259,-.1754;-.8687,-1.4794,-.737;2.4425,-1.2973,.4301;-1.9368,-.8252,1.3191;4.434,.4667,-.421;-1.8496,-2.4442,-.9558;3.7296,-1.7789,.1925;-2.9304,-1.7847,1.1215;-2.4161,1.9888,-1.4772;4.6941,-.8798,-.2292;-2.8594,-2.57,-.0154;-3.1783,3.328,-.049;.6134,2.9225,-.6144;.2108,1.6097,-1.7181;-.7061,1.9198,2.4982;.4793,.7397,3.0985;1.0228,2.2805,2.4162;2.9389,1.982,-.3249;-.0749,-1.3795,-1.4707;1.6825,-1.9999,.7552;-1.9928,-.2057,2.2076;5.2229,1.1306,-.7537;-1.8382,-3.0849,-1.8295;3.9825,-2.8239,.3269;-3.7415,-1.9213,1.8267;-2.2774,1.283,-2.2811;-3.8609,3.9425,.5183; Optimization flusilazole CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9203 1.886 1.8826 1.873 1.3646 1.3645 1.3588 1.4616 1.3432 1.3245 1.3292 1.3582 1.0922 1.0921 1.4059 1.4048 1.4059 1.4037 1.0932 1.0945 1.0948 1.3943 1.0855 1.3931 1.0855 1.3946 1.0848 1.3953 1.0846 1.3847 1.0835 1.3856 1.0835 1.3844 1.0835 1.3836 1.0834 1.0786 1.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 106.6906 106.145 110.151 110.524 111.7939 111.2815 121.4777 109.4708 128.851 102.8389 102.8479 112.1335 111.9927 109.5842 107.9823 107.4138 107.5246 120.7383 121.3693 117.8749 120.5771 121.37 117.9432 111.456 110.9491 109.9147 108.6463 107.8079 107.9467 121.572 120.491 117.937 121.5749 120.2354 118.1894 121.5601 120.1473 118.2921 121.5219 120.3124 118.1654 118.0392 121.8508 120.1099 117.9917 121.9286 120.0798 118.074 121.8244 120.1015 118.0417 121.8478 120.1104 110.2794 122.7899 126.9305 118.5414 118.5788 122.8797 118.4656 118.6077 122.9267 114.5593 121.819 123.621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 169.3248 -69.0937 50.1402 51.4302 173.0117 -67.7544 -69.1483 52.4332 171.6671 39.442 -142.1134 154.4169 -27.1384 -81.0369 97.4078 68.5123 -107.6012 -46.8051 137.0814 -171.6435 12.2431 57.6738 178.8932 -61.7907 176.1118 -62.6689 56.6472 -59.7656 61.4537 -179.2302 -175.8726 -0.5879 77.2644 -46.5884 -162.2839 -97.0241 139.1231 23.4276 0.6236 -179.2547 175.4587 -4.4196 0.3778 -179.3087 -0.3634 179.5086 -0.021 179.6591 178.591 -1.4226 0.0933 -179.9203 -178.4882 1.783 -0.0005 -179.7293 -176.2625 3.9206 -0.0186 -179.8355 176.2311 -3.5685 0.0186 -179.781 -0.0988 179.8214 179.9145 -0.1653 0.0515 -179.9571 179.872 -0.1365 -0.0822 -179.933 179.6515 -0.1992 -0.0516 -179.8955 179.7522 -0.0917 179.908 0.0111 -0.0137 -179.9106 179.94 -0.0878 -0.0515 179.9206 -179.8192 0.0777 0.0342 179.931 -179.94 0.0878 -0.0933 179.9345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00104 0.00169 0.00239 0.00283 0.00941 0.00943 0.01045 0.01684 0.01704 0.01730 0.01749 0.02029 0.02074 0.02205 0.02239 0.02282 0.02492 0.02527 0.02572 0.02705 0.02807 0.02894 0.02909 0.03106 0.03325 0.03332 0.03353 0.03635 0.03800 0.03927 0.03951 0.04361 0.05740 0.06651 0.07309 0.07728 0.08866 0.10212 0.10385 0.10411 0.10821 0.10899 0.10935 0.10968 0.11131 0.11715 0.11840 0.12014 0.12272 0.12820 0.12927 0.13761 0.15057 0.15836 0.17097 0.17309 0.17462 0.17489 0.17564 0.17968 0.17993 0.19212 0.19411 0.21085 0.21704 0.21744 0.22371 0.23342 0.25586 0.28740 0.28854 0.31442 0.33259 0.33474 0.33678 0.34055 0.34226 0.34270 0.34404 0.35235 0.35274 0.35557 0.35617 0.35965 0.35967 0.36272 0.36278 0.36726 0.36844 0.37308 0.40326 0.40491 0.40579 0.41723 0.41809 0.44649 0.46257 0.46284 0.46357 0.46495 0.49446 0.50757 0.50827 0.55195 Angle between quadratic step and forces= 67.57 degrees. 1 2 0.00056018 0.00000014 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.62881 3.56394 3.55768 3.53937 2.57876 2.57860 2.56770 2.76196 2.53835 2.50303 2.51175 2.56667 2.06403 2.06376 2.65674 2.65465 2.65670 2.65256 2.06590 2.06834 2.06889 2.63491 2.05127 2.63264 2.05137 2.63538 2.05004 2.63671 2.04961 2.61674 2.04746 2.61849 2.04749 2.61608 2.04759 2.61466 2.04734 2.03835 2.04009 1.86210 1.85258 1.92250 1.92901 1.95117 1.94223 2.12019 1.91063 2.24887 1.79488 1.79503 1.95710 1.95464 1.91261 1.88465 1.87473 1.87666 2.10728 2.11829 2.05730 2.10447 2.11831 2.05850 1.94527 1.93643 1.91837 1.89624 1.88160 1.88403 2.12183 2.10296 2.05839 2.12188 2.09850 2.06279 2.12162 2.09697 2.06459 2.12096 2.09985 2.06238 2.06017 2.12670 2.09631 2.05934 2.12805 2.09579 2.06078 2.12624 2.09617 2.06022 2.12665 2.09632 1.92474 2.14309 2.21536 2.06894 2.06959 2.14466 2.06761 2.07009 2.14548 1.99944 2.12614 2.15759 2.95528 -1.20591 0.87511 0.89763 3.01962 -1.18254 -1.20687 0.91513 2.99616 0.68839 -2.48035 2.69508 -0.47365 -1.41436 1.70009 1.19577 -1.87800 -0.81690 2.39252 -2.99574 0.21368 1.00660 3.12228 -1.07845 3.07373 -1.09378 0.98868 -1.04311 1.07257 -3.12816 -3.06956 -0.01026 1.34852 -0.81312 -2.83239 -1.69339 2.42816 0.40889 0.01088 -3.12858 3.06233 -0.07714 0.00659 -3.12953 -0.00634 3.13302 -0.00037 3.13564 3.11700 -0.02483 0.00163 -3.14020 -3.11521 0.03112 -0.00001 -3.13687 -3.07636 0.06843 -0.00032 -3.13872 3.07581 -0.06228 0.00032 -3.13777 -0.00172 3.13848 3.14010 -0.00288 0.00090 -3.14084 3.13936 -0.00238 -0.00144 -3.14042 3.13551 -0.00348 -0.00090 -3.13977 3.13727 -0.00160 3.13999 0.00019 -0.00024 -3.14003 3.14055 -0.00153 -0.00090 3.14021 -3.13844 0.00136 0.00060 3.14039 -3.14055 0.00153 -0.00163 3.14045 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-0.00003 -0.00007 -0.00001 -0.00005 0.00004 0.00001 0.00061 0.00067 0.00059 0.00065 0.00059 0.00065 0.00072 0.00072 0.00073 0.00068 0.00068 0.00068 0.00072 0.00072 0.00072 0.00007 -0.00001 -0.00031 -0.00025 -0.00027 -0.00021 -0.00015 -0.00017 0.00001 0.00002 -0.00008 -0.00007 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00007 0.00006 0.00001 0.00000 -0.00007 -0.00006 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 3.62881 3.56395 3.55768 3.53938 2.57877 2.57861 2.56772 2.76195 2.53835 2.50303 2.51175 2.56667 2.06403 2.06376 2.65675 2.65464 2.65670 2.65256 2.06590 2.06835 2.06889 2.63491 2.05127 2.63264 2.05136 2.63538 2.05003 2.63670 2.04961 2.61674 2.04746 2.61848 2.04749 2.61607 2.04758 2.61466 2.04734 2.03835 2.04009 1.86211 1.85258 1.92246 1.92903 1.95112 1.94228 2.12019 1.91063 2.24887 1.79487 1.79503 1.95707 1.95460 1.91265 1.88466 1.87473 1.87667 2.10724 2.11834 2.05730 2.10446 2.11831 2.05850 1.94529 1.93641 1.91836 1.89623 1.88160 1.88404 2.12183 2.10297 2.05838 2.12188 2.09850 2.06280 2.12163 2.09697 2.06458 2.12095 2.09986 2.06237 2.06017 2.12670 2.09631 2.05934 2.12806 2.09579 2.06078 2.12624 2.09617 2.06021 2.12665 2.09632 1.92474 2.14309 2.21535 2.06893 2.06959 2.14466 2.06761 2.07009 2.14548 1.99944 2.12614 2.15759 2.95490 -1.20632 0.87473 0.89722 3.01918 -1.18296 -1.20731 0.91465 2.99570 0.68836 -2.48041 2.69507 -0.47370 -1.41432 1.70009 1.19638 -1.87732 -0.81632 2.39317 -2.99515 0.21433 1.00732 3.12300 -1.07772 3.07441 -1.09310 0.98936 -1.04239 1.07329 -3.12743 -3.06948 -0.01027 1.34821 -0.81337 -2.83266 -1.69360 2.42801 0.40872 0.01089 -3.12856 3.06225 -0.07720 0.00660 -3.12952 -0.00635 3.13300 -0.00037 3.13564 3.11698 -0.02485 0.00164 -3.14018 -3.11519 0.03113 -0.00003 -3.13690 -3.07629 0.06849 -0.00032 -3.13872 3.07575 -0.06235 0.00032 -3.13778 -0.00172 3.13848 3.14010 -0.00288 0.00089 -3.14084 3.13936 -0.00237 -0.00142 -3.14041 3.13553 -0.00346 -0.00090 -3.13977 3.13727 -0.00160 3.13998 0.00018 -0.00025 -3.14005 3.14055 -0.00153 -0.00090 3.14020 -3.13844 0.00136 0.00059 3.14039 -3.14055 0.00154 -0.00164 3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002577 0.000560 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.574327e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9203 1.886 1.8826 1.873 1.3646 1.3645 1.3588 1.4616 1.3432 1.3245 1.3292 1.3582 1.0922 1.0921 1.4059 1.4048 1.4059 1.4037 1.0932 1.0945 1.0948 1.3943 1.0855 1.3931 1.0855 1.3946 1.0848 1.3953 1.0846 1.3847 1.0835 1.3856 1.0835 1.3844 1.0835 1.3836 1.0834 1.0786 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 106.6906 106.145 110.151 110.524 111.7939 111.2815 121.4777 109.4708 128.851 102.8389 102.8479 112.1335 111.9927 109.5842 107.9823 107.4138 107.5246 120.7383 121.3693 117.8749 120.5771 121.37 117.9432 111.456 110.9491 109.9147 108.6463 107.8079 107.9467 121.572 120.491 117.937 121.5749 120.2354 118.1894 121.5601 120.1473 118.2921 121.5219 120.3124 118.1654 118.0392 121.8508 120.1099 117.9917 121.9286 120.0798 118.074 121.8244 120.1015 118.0417 121.8478 120.1104 110.2794 122.7899 126.9305 118.5414 118.5788 122.8797 118.4656 118.6077 122.9267 114.5593 121.819 123.621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 169.3248 -69.0937 50.1402 51.4302 173.0117 -67.7544 -69.1483 52.4332 171.6671 39.442 -142.1134 154.4169 -27.1384 -81.0369 97.4078 68.5123 -107.6012 -46.8051 137.0814 -171.6435 12.2431 57.6738 178.8932 -61.7907 176.1118 -62.6689 56.6472 -59.7656 61.4537 -179.2302 -175.8726 -0.5879 77.2644 -46.5884 -162.2839 -97.0241 139.1231 23.4276 0.6236 -179.2547 175.4587 -4.4196 0.3778 -179.3087 -0.3634 179.5086 -0.021 179.6591 178.591 -1.4226 0.0933 -179.9203 -178.4882 1.783 -0.0005 -179.7293 -176.2625 3.9206 -0.0186 -179.8355 176.2311 -3.5685 0.0186 -179.781 -0.0988 179.8214 179.9145 -0.1653 0.0515 -179.9571 179.872 -0.1365 -0.0822 -179.933 179.6515 -0.1992 -0.0516 -179.8955 179.7522 -0.0917 179.908 0.0111 -0.0137 -179.9106 179.94 -0.0878 -0.0515 179.9206 -179.8192 0.0777 0.0342 179.931 -179.94 0.0878 -0.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.3381878566 37 37 37 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 -0.0361358431 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.031707 0.000000 6.024784 10.022837 0.000000 2.817543 8.272783 6.436884 0.000000 3.460723 9.131148 7.090412 1.358770 0.000000 4.673937 10.296419 6.119192 2.192847 2.257139 0.000000 1.920283 6.845160 6.749778 1.461568 2.460979 3.616892 0.000000 1.885958 4.146060 6.951533 4.356494 5.146066 6.342858 3.053617 0.000000 1.882643 6.935322 4.144260 3.319204 4.072410 4.420301 3.040130 3.096910 0.000000 1.872955 6.925536 6.945794 3.597285 3.515741 5.241854 3.110221 3.112504 3.100308 0.000000 2.871192 3.626295 8.259585 4.816437 5.566362 6.953194 3.372107 1.405885 4.366884 3.836551 0.000000 2.865937 6.831484 3.624780 3.947273 4.971878 4.850687 3.611064 3.504177 1.405867 4.408333 4.709098 0.000000 2.878975 3.626854 6.679603 5.477280 6.310064 7.285018 4.283138 1.404778 3.394691 3.996775 2.407627 3.515670 0.000000 2.875055 8.109165 3.626837 3.876849 4.262959 4.444806 4.010150 4.287091 1.403673 3.352431 5.574949 2.407528 4.493556 0.000000 4.183084 2.363327 9.169970 6.165411 6.949032 8.286214 4.708836 2.444047 5.502161 5.079434 1.394335 5.657409 2.793229 6.729385 0.000000 4.176366 7.898284 2.363124 4.902173 5.856772 5.271908 4.842868 4.846066 2.443018 5.538965 6.071946 1.393133 4.653861 2.793589 6.945699 0.000000 4.188435 2.363487 7.762425 6.700004 7.564016 8.569967 5.405789 2.443154 4.759635 5.202091 2.792535 4.700859 1.394584 5.855508 2.432136 5.734794 0.000000 4.184023 9.038491 2.363120 4.846071 5.262872 4.897329 5.151683 5.446339 2.442344 4.734300 6.773942 2.792439 5.439130 1.395285 7.853840 2.432832 6.724472 0.000000 3.725618 9.066162 5.815143 1.343237 2.206192 1.329162 2.530519 5.224769 3.581621 4.684016 5.805266 3.869144 6.167873 3.995939 7.096209 4.499365 7.399480 4.610528 0.000000 4.667114 1.364619 8.916991 6.954830 7.801120 8.976491 5.541836 2.781443 5.624201 5.618065 2.382608 5.618034 2.382959 6.809496 1.384718 6.767166 1.384371 7.795905 7.767921 0.000000 4.660546 8.912261 1.364534 5.256255 5.948870 5.268656 5.460014 5.637278 2.779726 5.632738 6.945999 2.381777 5.470709 2.382513 7.910741 1.385645 6.639527 1.383619 4.807937 7.743211 0.000000 4.473404 10.266830 6.871927 2.097745 1.324548 1.358223 3.503014 6.233499 4.613135 4.579796 6.761202 5.377540 7.294958 4.545514 8.140776 5.992182 8.593998 5.250789 2.101025 8.928141 5.906731 0.000000 2.539955 6.836708 7.826495 2.077219 2.656853 4.218167 1.092237 3.350501 4.008772 3.285394 3.250568 4.646337 4.716364 4.928198 4.545999 5.914778 5.697840 6.142418 3.285403 5.590929 6.525865 3.854910 0.000000 2.507198 6.578355 6.690246 2.069838 3.311916 3.935547 1.092095 3.152319 3.288675 4.040361 3.381077 3.416172 4.248136 4.445838 4.563444 4.610866 5.245479 5.426985 2.664948 5.339914 5.458484 4.150183 1.761820 0.000000 2.490191 7.988478 6.827961 3.327478 2.908490 4.625043 3.306656 4.061534 3.324748 1.093228 4.788828 4.695452 4.953853 3.231102 6.087210 5.681775 6.218685 4.534965 4.328152 6.666223 5.577934 3.818737 3.526256 4.326008 0.000000 2.484318 6.858960 6.900848 4.576813 4.514627 6.089923 4.066919 3.354982 3.331186 1.094520 4.223178 4.631684 3.888923 3.384234 5.301036 5.656736 5.035120 4.680512 5.557065 5.608971 5.638932 5.475760 4.309073 4.901944 1.777150 0.000000 2.470521 6.765473 8.000407 3.963557 3.779646 5.775096 3.317843 3.289891 4.040816 1.094809 3.610618 5.259035 4.331435 4.428150 4.793386 6.476447 5.361997 5.816337 5.202859 5.519480 6.671717 4.982268 3.124770 4.266422 1.768001 1.770607 0.000000 3.000162 4.490377 8.714775 4.382055 5.025443 6.568055 2.965691 2.168743 4.704037 3.783433 1.085484 5.162271 3.401492 5.861382 2.130874 6.551244 3.877750 7.122410 5.477591 3.358489 7.378130 6.269595 2.525227 3.085892 4.610841 4.394584 3.357741 0.000000 2.990450 6.113810 4.491717 4.105801 5.287422 5.259678 3.485202 3.139579 2.166061 4.762548 4.163199 1.085536 3.155542 3.399497 4.984049 2.132602 4.171296 3.877797 4.101976 4.953211 3.359813 5.814819 4.440088 3.012970 5.199567 5.067079 5.450552 4.657843 0.000000 3.007675 4.493861 5.794673 5.596155 6.403730 7.176511 4.608085 2.163560 2.925861 4.067064 3.398843 3.001074 1.084833 3.846775 3.877891 3.949760 2.134442 4.632466 6.139348 3.360511 4.641956 7.256731 5.220054 4.616531 4.909950 3.800543 4.638576 4.312790 2.903076 0.000000 3.007945 8.463685 4.492567 3.980646 4.025630 4.566930 4.193366 4.561799 2.164131 2.833078 5.771565 3.399465 4.901377 1.084608 6.976093 3.877998 6.267506 2.133504 4.309594 7.148929 3.358977 4.357072 4.953905 4.854125 2.501548 2.792672 3.913893 5.959973 4.311102 4.340156 0.000000 5.041733 2.593476 10.183827 6.752064 7.490076 8.902382 5.297700 3.433386 6.471537 5.831323 2.170835 6.627289 3.876471 7.706103 1.083471 7.927204 3.404529 8.859600 7.721034 2.143977 8.919856 8.712350 4.947586 5.126561 6.808169 6.123244 5.386293 2.474947 5.906106 4.960980 7.913417 0.000000 5.035473 8.102204 2.592346 5.644804 6.699475 5.929876 5.541396 5.466900 3.432966 6.523857 6.603915 2.170559 5.160090 3.876826 7.344312 1.083484 6.065836 3.404719 5.118652 7.077747 2.144504 6.789078 6.601253 5.123489 6.712537 6.654627 7.416183 7.124505 2.479221 4.500397 4.961064 8.293872 0.000000 5.049610 2.593748 7.857600 7.596319 8.474677 9.363646 6.362492 3.432333 5.335116 6.018693 3.875843 5.145307 2.170841 6.325948 3.404585 5.983517 1.083536 7.035598 8.207226 2.143629 6.855135 9.447931 6.727455 6.169685 7.014268 5.714268 6.259422 4.960867 4.666942 2.480369 6.789436 4.283080 6.212820 0.000000 5.045740 9.982322 2.593621 5.556911 5.764736 5.332225 6.010172 6.384240 3.431554 5.291290 7.712190 3.875610 6.370382 2.171610 8.808711 3.405183 7.649016 1.083407 5.287871 8.744716 2.142940 5.602743 6.956022 6.376044 4.941523 5.149142 6.379746 8.030733 4.960811 5.529387 2.479175 9.814964 4.283008 7.919822 0.000000 3.978546 8.829486 5.443076 2.130041 3.233001 2.157084 2.854704 5.221151 3.585802 5.267387 5.823804 3.464036 6.023885 4.185913 7.012135 3.978915 7.181789 4.627620 1.078646 7.582224 4.507561 3.158418 3.717882 2.571906 5.071116 6.069183 5.826756 5.614780 3.549204 5.973084 4.737654 7.655831 4.413159 7.928141 5.411578 0.000000 5.339291 11.191888 7.490326 3.138144 2.104220 2.152676 4.489069 7.136695 5.472959 5.142203 7.655211 6.318664 8.197381 5.203286 9.042658 6.856297 9.510847 5.833529 3.144328 9.848931 6.610663 1.079572 4.726775 5.198293 4.238419 5.979395 5.496779 7.126893 6.827385 8.130055 4.852899 9.593806 7.680384 10.360495 6.009200 4.173343 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2915,-.6812,.6096;-6.0751,.5762,-.5523;3.3241,4.0484,-.3157;1.7253,-2.1768,-.6689;2.3085,-2.9427,.29;3.8815,-2.0035,-1.0285;.2797,-1.9635,-.7007;-2.0921,-.2759,.2218;.7944,.837,.3644;-.0933,-1.3876,2.3329;-2.9831,-1.2831,-.1886;.6711,1.6251,-.7933;-2.5949,1.0282,.363;1.801,1.1716,1.2837;-4.3245,-1.0082,-.4517;1.515,2.7074,-1.0323;-3.933,1.3262,.1073;2.6582,2.2508,1.0662;2.6762,-1.6206,-1.4375;-4.7646,.2954,-.2956;2.4913,2.9911,-.0908;3.6,-2.8094,.028;-.207,-2.9318,-.5648;.0243,-1.6044,-1.7;.9409,-1.684,2.5271;-.3971,-.6596,3.0916;-.7231,-2.2759,2.4465;-2.6401,-2.3058,-.3101;-.0963,1.4012,-1.5278;-1.9388,1.8344,.6735;1.9327,.5874,2.188;-5.0143,-1.7803,-.7709;1.4247,3.3189,-1.9221;-4.3251,2.3307,.2138;3.4379,2.5128,1.7713;2.4504,-.9601,-2.2598;4.3546,-3.3122,.6139; 0.3454142 0.1691272 0.1275174 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= 582 RedAO= T EigKep= 1.13D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.25D-07 NBFU= 581 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= 596 595 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53168084975 -1272.53168085 1 1.268054842348e+03 -6.681785540396e+03 2.292898062367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 2.75D+02 5.48D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 5.51D+01 9.48D-01. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 4.20D-01 4.38D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 1.89D-03 2.79D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.20D-06 1.16D-04. 105 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 7.52D-09 6.07D-06. 43 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.24D-11 3.62D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 1.90D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.49D-14 Solved reduced A of dimension 706 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.436 16.332 305.954 26.824 -20.825 255.391 389.076 23.396 348.647 34.015 -26.768 299.781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80404S 2021-07-29T16:52:05.000 -66.09475 -24.69682 -24.69627 -14.40692 -14.34221 -14.31133 -10.26637 -10.26597 -10.23816 -10.22108 -10.20169 -10.19016 -10.18904 -10.18876 -10.18843 -10.18612 -10.18569 -10.18561 -10.18484 -10.17356 -10.17174 -10.14573 -5.26801 -3.62644 -3.62617 -3.62540 -1.23284 -1.23229 -1.08613 -0.90864 -0.87119 -0.86917 -0.84549 -0.76518 -0.76406 -0.76182 -0.75043 -0.72197 -0.69202 -0.63298 -0.63191 -0.62883 -0.62201 -0.61373 -0.59947 -0.55520 -0.55294 -0.53938 -0.51943 -0.49840 -0.49607 -0.48588 -0.47731 -0.47677 -0.47630 -0.46003 -0.45109 -0.44552 -0.43755 -0.43592 -0.43339 -0.42326 -0.41397 -0.41142 -0.41057 -0.40250 -0.39469 -0.37412 -0.37286 -0.35440 -0.35329 -0.35037 -0.33680 -0.31590 -0.31507 -0.29225 -0.29022 -0.27240 -0.26973 -0.26700 -0.26068 -0.25290 -0.03376 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66.79392 141.42604 1-A. Mulliken charges: 1 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.370172 -0.209214 -0.206004 0.219673 -0.223000 -0.248039 -0.910063 0.785679 0.836295 -0.972198 -0.449362 -0.793401 -0.668085 -0.273596 0.098946 -0.148344 -0.091765 -0.138562 -0.077657 -0.405808 -0.279051 -0.033476 0.226159 0.228074 0.203424 0.207304 0.202789 0.172478 0.184006 0.182447 0.174918 0.168939 0.168940 0.169407 0.169523 0.186662 0.171791 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Si F F N N N C C C C C C C C C C C C C C C C 1.370172 -0.209214 -0.206004 0.219673 -0.223000 -0.248039 -0.455830 0.785679 0.836295 -0.358682 -0.276884 -0.609394 -0.485638 -0.098678 0.267884 0.020596 0.077642 0.030961 0.109005 -0.405808 -0.279051 0.138315 -0.00000 -1.37805689e+00 -1.22037891e-01 -2.63387896e-03 3.56436060e+02 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF5/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusilazole CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.3381878566 37 37 37 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 -0.0361358431 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.031707 0.000000 6.024784 10.022837 0.000000 2.817543 8.272783 6.436884 0.000000 3.460723 9.131148 7.090412 1.358770 0.000000 4.673937 10.296419 6.119192 2.192847 2.257139 0.000000 1.920283 6.845160 6.749778 1.461568 2.460979 3.616892 0.000000 1.885958 4.146060 6.951533 4.356494 5.146066 6.342858 3.053617 0.000000 1.882643 6.935322 4.144260 3.319204 4.072410 4.420301 3.040130 3.096910 0.000000 1.872955 6.925536 6.945794 3.597285 3.515741 5.241854 3.110221 3.112504 3.100308 0.000000 2.871192 3.626295 8.259585 4.816437 5.566362 6.953194 3.372107 1.405885 4.366884 3.836551 0.000000 2.865937 6.831484 3.624780 3.947273 4.971878 4.850687 3.611064 3.504177 1.405867 4.408333 4.709098 0.000000 2.878975 3.626854 6.679603 5.477280 6.310064 7.285018 4.283138 1.404778 3.394691 3.996775 2.407627 3.515670 0.000000 2.875055 8.109165 3.626837 3.876849 4.262959 4.444806 4.010150 4.287091 1.403673 3.352431 5.574949 2.407528 4.493556 0.000000 4.183084 2.363327 9.169970 6.165411 6.949032 8.286214 4.708836 2.444047 5.502161 5.079434 1.394335 5.657409 2.793229 6.729385 0.000000 4.176366 7.898284 2.363124 4.902173 5.856772 5.271908 4.842868 4.846066 2.443018 5.538965 6.071946 1.393133 4.653861 2.793589 6.945699 0.000000 4.188435 2.363487 7.762425 6.700004 7.564016 8.569967 5.405789 2.443154 4.759635 5.202091 2.792535 4.700859 1.394584 5.855508 2.432136 5.734794 0.000000 4.184023 9.038491 2.363120 4.846071 5.262872 4.897329 5.151683 5.446339 2.442344 4.734300 6.773942 2.792439 5.439130 1.395285 7.853840 2.432832 6.724472 0.000000 3.725618 9.066162 5.815143 1.343237 2.206192 1.329162 2.530519 5.224769 3.581621 4.684016 5.805266 3.869144 6.167873 3.995939 7.096209 4.499365 7.399480 4.610528 0.000000 4.667114 1.364619 8.916991 6.954830 7.801120 8.976491 5.541836 2.781443 5.624201 5.618065 2.382608 5.618034 2.382959 6.809496 1.384718 6.767166 1.384371 7.795905 7.767921 0.000000 4.660546 8.912261 1.364534 5.256255 5.948870 5.268656 5.460014 5.637278 2.779726 5.632738 6.945999 2.381777 5.470709 2.382513 7.910741 1.385645 6.639527 1.383619 4.807937 7.743211 0.000000 4.473404 10.266830 6.871927 2.097745 1.324548 1.358223 3.503014 6.233499 4.613135 4.579796 6.761202 5.377540 7.294958 4.545514 8.140776 5.992182 8.593998 5.250789 2.101025 8.928141 5.906731 0.000000 2.539955 6.836708 7.826495 2.077219 2.656853 4.218167 1.092237 3.350501 4.008772 3.285394 3.250568 4.646337 4.716364 4.928198 4.545999 5.914778 5.697840 6.142418 3.285403 5.590929 6.525865 3.854910 0.000000 2.507198 6.578355 6.690246 2.069838 3.311916 3.935547 1.092095 3.152319 3.288675 4.040361 3.381077 3.416172 4.248136 4.445838 4.563444 4.610866 5.245479 5.426985 2.664948 5.339914 5.458484 4.150183 1.761820 0.000000 2.490191 7.988478 6.827961 3.327478 2.908490 4.625043 3.306656 4.061534 3.324748 1.093228 4.788828 4.695452 4.953853 3.231102 6.087210 5.681775 6.218685 4.534965 4.328152 6.666223 5.577934 3.818737 3.526256 4.326008 0.000000 2.484318 6.858960 6.900848 4.576813 4.514627 6.089923 4.066919 3.354982 3.331186 1.094520 4.223178 4.631684 3.888923 3.384234 5.301036 5.656736 5.035120 4.680512 5.557065 5.608971 5.638932 5.475760 4.309073 4.901944 1.777150 0.000000 2.470521 6.765473 8.000407 3.963557 3.779646 5.775096 3.317843 3.289891 4.040816 1.094809 3.610618 5.259035 4.331435 4.428150 4.793386 6.476447 5.361997 5.816337 5.202859 5.519480 6.671717 4.982268 3.124770 4.266422 1.768001 1.770607 0.000000 3.000162 4.490377 8.714775 4.382055 5.025443 6.568055 2.965691 2.168743 4.704037 3.783433 1.085484 5.162271 3.401492 5.861382 2.130874 6.551244 3.877750 7.122410 5.477591 3.358489 7.378130 6.269595 2.525227 3.085892 4.610841 4.394584 3.357741 0.000000 2.990450 6.113810 4.491717 4.105801 5.287422 5.259678 3.485202 3.139579 2.166061 4.762548 4.163199 1.085536 3.155542 3.399497 4.984049 2.132602 4.171296 3.877797 4.101976 4.953211 3.359813 5.814819 4.440088 3.012970 5.199567 5.067079 5.450552 4.657843 0.000000 3.007675 4.493861 5.794673 5.596155 6.403730 7.176511 4.608085 2.163560 2.925861 4.067064 3.398843 3.001074 1.084833 3.846775 3.877891 3.949760 2.134442 4.632466 6.139348 3.360511 4.641956 7.256731 5.220054 4.616531 4.909950 3.800543 4.638576 4.312790 2.903076 0.000000 3.007945 8.463685 4.492567 3.980646 4.025630 4.566930 4.193366 4.561799 2.164131 2.833078 5.771565 3.399465 4.901377 1.084608 6.976093 3.877998 6.267506 2.133504 4.309594 7.148929 3.358977 4.357072 4.953905 4.854125 2.501548 2.792672 3.913893 5.959973 4.311102 4.340156 0.000000 5.041733 2.593476 10.183827 6.752064 7.490076 8.902382 5.297700 3.433386 6.471537 5.831323 2.170835 6.627289 3.876471 7.706103 1.083471 7.927204 3.404529 8.859600 7.721034 2.143977 8.919856 8.712350 4.947586 5.126561 6.808169 6.123244 5.386293 2.474947 5.906106 4.960980 7.913417 0.000000 5.035473 8.102204 2.592346 5.644804 6.699475 5.929876 5.541396 5.466900 3.432966 6.523857 6.603915 2.170559 5.160090 3.876826 7.344312 1.083484 6.065836 3.404719 5.118652 7.077747 2.144504 6.789078 6.601253 5.123489 6.712537 6.654627 7.416183 7.124505 2.479221 4.500397 4.961064 8.293872 0.000000 5.049610 2.593748 7.857600 7.596319 8.474677 9.363646 6.362492 3.432333 5.335116 6.018693 3.875843 5.145307 2.170841 6.325948 3.404585 5.983517 1.083536 7.035598 8.207226 2.143629 6.855135 9.447931 6.727455 6.169685 7.014268 5.714268 6.259422 4.960867 4.666942 2.480369 6.789436 4.283080 6.212820 0.000000 5.045740 9.982322 2.593621 5.556911 5.764736 5.332225 6.010172 6.384240 3.431554 5.291290 7.712190 3.875610 6.370382 2.171610 8.808711 3.405183 7.649016 1.083407 5.287871 8.744716 2.142940 5.602743 6.956022 6.376044 4.941523 5.149142 6.379746 8.030733 4.960811 5.529387 2.479175 9.814964 4.283008 7.919822 0.000000 3.978546 8.829486 5.443076 2.130041 3.233001 2.157084 2.854704 5.221151 3.585802 5.267387 5.823804 3.464036 6.023885 4.185913 7.012135 3.978915 7.181789 4.627620 1.078646 7.582224 4.507561 3.158418 3.717882 2.571906 5.071116 6.069183 5.826756 5.614780 3.549204 5.973084 4.737654 7.655831 4.413159 7.928141 5.411578 0.000000 5.339291 11.191888 7.490326 3.138144 2.104220 2.152676 4.489069 7.136695 5.472959 5.142203 7.655211 6.318664 8.197381 5.203286 9.042658 6.856297 9.510847 5.833529 3.144328 9.848931 6.610663 1.079572 4.726775 5.198293 4.238419 5.979395 5.496779 7.126893 6.827385 8.130055 4.852899 9.593806 7.680384 10.360495 6.009200 4.173343 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2915,-.6812,.6096;-6.0751,.5762,-.5523;3.3241,4.0484,-.3157;1.7253,-2.1768,-.6689;2.3085,-2.9427,.29;3.8815,-2.0035,-1.0285;.2797,-1.9635,-.7007;-2.0921,-.2759,.2218;.7944,.837,.3644;-.0933,-1.3876,2.3329;-2.9831,-1.2831,-.1886;.6711,1.6251,-.7933;-2.5949,1.0282,.363;1.801,1.1716,1.2837;-4.3245,-1.0082,-.4517;1.515,2.7074,-1.0323;-3.933,1.3262,.1073;2.6582,2.2508,1.0662;2.6762,-1.6206,-1.4375;-4.7646,.2954,-.2956;2.4913,2.9911,-.0908;3.6,-2.8094,.028;-.207,-2.9318,-.5648;.0243,-1.6044,-1.7;.9409,-1.684,2.5271;-.3971,-.6596,3.0916;-.7231,-2.2759,2.4465;-2.6401,-2.3058,-.3101;-.0963,1.4012,-1.5278;-1.9388,1.8344,.6735;1.9327,.5874,2.188;-5.0143,-1.7803,-.7709;1.4247,3.3189,-1.9221;-4.3251,2.3307,.2138;3.4379,2.5128,1.7713;2.4504,-.9601,-2.2598;4.3546,-3.3122,.6139; 0.3454142 0.1691272 0.1275174 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= 582 RedAO= T EigKep= 1.13D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.25D-07 NBFU= 581 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= 596 595 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53168084963 -1272.53168085 1 1.268054842953e+03 -6.681785541128e+03 2.292898062493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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. PT787.300S 2021-07-29T16:52:58.000 -66.09475 -24.69682 -24.69627 -14.40692 -14.34221 -14.31133 -10.26637 -10.26597 -10.23816 -10.22108 -10.20169 -10.19016 -10.18904 -10.18876 -10.18843 -10.18612 -10.18569 -10.18561 -10.18484 -10.17356 -10.17174 -10.14573 -5.26801 -3.62644 -3.62617 -3.62540 -1.23284 -1.23229 -1.08613 -0.90864 -0.87119 -0.86917 -0.84549 -0.76518 -0.76406 -0.76182 -0.75043 -0.72197 -0.69202 -0.63298 -0.63191 -0.62883 -0.62201 -0.61373 -0.59947 -0.55520 -0.55294 -0.53938 -0.51943 -0.49840 -0.49607 -0.48588 -0.47731 -0.47677 -0.47630 -0.46003 -0.45109 -0.44552 -0.43755 -0.43592 -0.43339 -0.42326 -0.41397 -0.41142 -0.41057 -0.40250 -0.39469 -0.37412 -0.37286 -0.35440 -0.35329 -0.35037 -0.33680 -0.31590 -0.31507 -0.29225 -0.29022 -0.27240 -0.26973 -0.26700 -0.26068 -0.25290 -0.03376 -0.02897 -0.02627 -0.02324 -0.00778 -0.00073 0.01340 0.01413 0.01753 0.02633 0.02836 0.02897 0.03477 0.03669 0.04296 0.04673 0.05262 0.05396 0.05695 0.06437 0.06474 0.06885 0.07038 0.07391 0.07571 0.08662 0.08851 0.09131 0.09452 0.09712 0.10163 0.10504 0.10554 0.11037 0.11109 0.11573 0.11588 0.12016 0.12597 0.12730 0.13182 0.13610 0.13724 0.13973 0.14255 0.14485 0.14948 0.15149 0.15575 0.15788 0.15872 0.16322 0.16553 0.17084 0.17257 0.17563 0.17792 0.17972 0.18766 0.18823 0.19060 0.19514 0.19635 0.19870 0.20089 0.20298 0.20741 0.20863 0.21198 0.21452 0.21680 0.21880 0.22283 0.22419 0.22628 0.22878 0.23189 0.23463 0.23611 0.23841 0.24071 0.24291 0.24599 0.24727 0.24914 0.25587 0.26044 0.26527 0.26908 0.27102 0.27304 0.27540 0.27860 0.28072 0.28294 0.28889 0.29153 0.29574 0.29653 0.30539 0.30943 0.31225 0.31633 0.31858 0.32631 0.33232 0.33612 0.33995 0.34290 0.34651 0.35069 0.35481 0.35696 0.35803 0.36407 0.36798 0.37325 0.38013 0.38169 0.38820 0.39436 0.39810 0.40220 0.40876 0.41100 0.41868 0.43400 0.44023 0.44924 0.46234 0.46581 0.46708 0.47891 0.48737 0.49149 0.51133 0.52372 0.53977 0.54111 0.54752 0.55447 0.55534 0.56069 0.56916 0.57813 0.57943 0.58403 0.58798 0.59043 0.60155 0.60605 0.60864 0.61337 0.62474 0.63053 0.63998 0.64218 0.64546 0.64805 0.65553 0.65989 0.67162 0.67206 0.68472 0.68653 0.69000 0.69352 0.69638 0.70364 0.70608 0.70734 0.71462 0.71992 0.72615 0.73100 0.73753 0.74329 0.74826 0.75229 0.75970 0.76663 0.76963 0.77692 0.78363 0.79139 0.80043 0.80357 0.80699 0.81454 0.82431 0.83101 0.83768 0.84232 0.85142 0.85315 0.86009 0.86851 0.87231 0.87523 0.87751 0.88216 0.88801 0.89363 0.90097 0.91117 0.91251 0.91442 0.92029 0.93087 0.93673 0.94274 0.95018 0.95436 0.96970 0.97673 0.99459 1.00082 1.00932 1.01083 1.01841 1.02289 1.03320 1.04706 1.05556 1.05657 1.06513 1.07431 1.07977 1.08765 1.08943 1.09777 1.10451 1.13048 1.13326 1.14138 1.14494 1.16301 1.18148 1.18784 1.19497 1.21276 1.23080 1.26572 1.27095 1.28794 1.29670 1.30372 1.32138 1.32608 1.34250 1.35694 1.36784 1.37707 1.39605 1.41367 1.43091 1.44256 1.44665 1.45613 1.46156 1.48784 1.50309 1.50541 1.51439 1.51641 1.52220 1.53687 1.53816 1.54317 1.55400 1.55956 1.56131 1.57090 1.58557 1.59237 1.60562 1.61077 1.61309 1.61480 1.62345 1.64215 1.64568 1.66250 1.66320 1.67094 1.67784 1.68398 1.69341 1.69671 1.71605 1.72785 1.74604 1.74893 1.75608 1.76648 1.77192 1.77869 1.78070 1.78087 1.79008 1.80319 1.81208 1.82600 1.84378 1.85836 1.86718 1.87415 1.89531 1.89716 1.90083 1.90656 1.91692 1.91761 1.92074 1.93758 1.95552 1.95910 1.96682 1.97158 1.97473 1.98318 1.99688 2.00638 2.02415 2.03766 2.04907 2.05936 2.07539 2.07799 2.07977 2.09023 2.09711 2.10861 2.12134 2.14304 2.16012 2.19068 2.21062 2.21829 2.22716 2.24223 2.25318 2.28776 2.29982 2.31236 2.31617 2.32264 2.33085 2.33902 2.34715 2.36975 2.38325 2.40741 2.41555 2.42780 2.44752 2.45207 2.47081 2.51382 2.52203 2.53954 2.56524 2.57961 2.58845 2.60646 2.61213 2.61682 2.61942 2.63299 2.64718 2.65754 2.67327 2.68010 2.69333 2.69680 2.70263 2.71430 2.72084 2.72536 2.72744 2.73447 2.74655 2.75017 2.75280 2.77519 2.78515 2.79690 2.80728 2.80884 2.81298 2.82425 2.83224 2.83733 2.84520 2.85211 2.86380 2.89948 2.90512 2.91953 2.92492 2.94149 2.94590 2.94815 2.95319 2.97112 3.00496 3.04415 3.05902 3.06154 3.08601 3.09998 3.10993 3.13752 3.17242 3.18516 3.19905 3.22220 3.27628 3.30103 3.34073 3.34812 3.39362 3.42571 3.45538 3.49256 3.50479 3.52084 3.56606 3.59399 3.60125 3.65083 3.67104 3.67795 3.67918 3.77274 3.77871 3.78112 3.78181 3.79977 3.80621 3.82178 3.82759 3.86115 3.87072 3.88243 3.94405 3.96731 3.96833 3.98343 3.99506 4.00933 4.10349 4.10696 4.14659 4.14993 4.16154 4.16898 4.17709 4.46923 4.63727 4.80094 4.82606 4.83172 4.85920 4.86448 5.05705 5.44318 5.94721 6.32034 6.33374 6.43505 6.43723 6.71448 6.71617 11.59375 11.63717 11.68606 23.56043 23.58593 23.87710 23.91175 23.91864 23.93848 23.95112 23.95667 23.97236 23.99516 24.04333 24.04744 24.08981 24.09340 24.17479 24.17831 35.46845 35.53620 35.67601 66.78958 66.79392 141.42604 1-A. Mulliken charges: 1 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.370171 -0.209214 -0.206004 0.219673 -0.223000 -0.248039 -0.910063 0.785679 0.836295 -0.972198 -0.449362 -0.793401 -0.668085 -0.273597 0.098946 -0.148344 -0.091765 -0.138562 -0.077657 -0.405808 -0.279051 -0.033476 0.226159 0.228074 0.203424 0.207304 0.202789 0.172478 0.184006 0.182447 0.174918 0.168939 0.168939 0.169407 0.169523 0.186662 0.171791 -0.00000 -3.5027 -0.3102 -0.0067 3.5164 -171.3731 -141.8126 -128.7538 6.0329 8.0255 1.5745 -24.0600 5.5006 18.5594 6.0329 8.0255 1.5745 10.1191 1.3576 -14.7332 -77.8859 -16.2233 58.1427 9.8738 20.1044 -6.8959 -15.4346 -7867.0114 -3341.2520 -829.9801 192.4112 209.7457 -69.7569 -5.3114 26.7275 -12.4960 -1651.7413 -1272.1307 -649.1475 -12.5651 64.7117 60.4469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 PAULAPLA 2021-07-29T00:00:00.000 0 Wavefunction flusilazole CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5316808 RMSD=4.612e-09 Dipole=1.3819464,-0.0643442,0.0053031 Quadrupole=-16.2385388,2.4867642,13.7517746,7.0930338,-6.390314,-0.036196 PG=C01 [X(C16H15F2N3Si1)] 0 0.388930224 0.7118103825 0.6159779625 0 5.9560539644 -1.3406695165 -0.4684316702 0 -3.82580018 -3.5112130992 -0.2207679403 0 -1.4024969323 2.4315745592 -0.7150915358 0 -1.8817453068 3.2932297015 0.219856074 0 -3.5607553183 2.540494078 -1.0874278763 0 0.0013814937 2.0252750572 -0.7301652249 0 2.1203918869 0.0584467085 0.2526671088 0 -0.8902094478 -0.6525270958 0.3998040447 0 0.2797266858 1.4822971835 2.319617072 0 3.140598511 0.9259005676 -0.175370128 0 -0.8687393891 -1.4793829199 -0.736994317 0 2.4425432104 -1.2973276657 0.4301399621 0 -1.9368341034 -0.8252052223 1.3190741555 0 4.4340231937 0.466673639 -0.4209986562 0 -1.8495508711 -2.4442310373 -0.9558496348 0 3.7295713018 -1.7789207884 0.1924638959 0 -2.9304117086 -1.7846787202 1.1215044637 0 -2.4160676492 1.9887684031 -1.4772482791 0 4.69408239 -0.8798155063 -0.2292136562 0 -2.859376494 -2.5700412349 -0.0154042989 0 -3.1782544378 3.3279799774 -0.0490012488 0 0.6133548517 2.9225265038 -0.6143639371 0 0.2107558887 1.6096716022 -1.7181468293 0 -0.7061017959 1.9197882332 2.4981958448 0 0.479328091 0.7396778676 3.0984948176 0 1.0227626618 2.2805287499 2.4162153637 0 2.9389293338 1.9819556292 -0.3248769506 0 -0.0749241052 -1.3794968649 -1.4706622114 0 1.6825293165 -1.9998933814 0.7551668333 0 -1.9928309786 -0.2056775607 2.2075691733 0 5.2229393154 1.1306222004 -0.7537031239 0 -1.8382162787 -3.0849477718 -1.8295153262 0 3.9824969081 -2.8239063632 0.326937526 0 -3.7414728309 -1.9213365769 1.8266819813 0 -2.2774331488 1.2830193702 -2.28109941 0 -3.860924758 3.9424795663 0.5182959561 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3889,.7118,.616;5.9561,-1.3407,-.4684;-3.8258,-3.5112,-.2208;-1.4025,2.4316,-.7151;-1.8817,3.2932,.2199;-3.5608,2.5405,-1.0874;.0014,2.0253,-.7302;2.1204,.0584,.2527;-.8902,-.6525,.3998;.2797,1.4823,2.3196;3.1406,.9259,-.1754;-.8687,-1.4794,-.737;2.4425,-1.2973,.4301;-1.9368,-.8252,1.3191;4.434,.4667,-.421;-1.8496,-2.4442,-.9558;3.7296,-1.7789,.1925;-2.9304,-1.7847,1.1215;-2.4161,1.9888,-1.4772;4.6941,-.8798,-.2292;-2.8594,-2.57,-.0154;-3.1783,3.328,-.049;.6134,2.9225,-.6144;.2108,1.6097,-1.7181;-.7061,1.9198,2.4982;.4793,.7397,3.0985;1.0228,2.2805,2.4162;2.9389,1.982,-.3249;-.0749,-1.3795,-1.4707;1.6825,-1.9999,.7552;-1.9928,-.2057,2.2076;5.2229,1.1306,-.7537;-1.8382,-3.0849,-1.8295;3.9825,-2.8239,.3269;-3.7415,-1.9213,1.8267;-2.2774,1.283,-2.2811;-3.8609,3.9425,.5183; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF5/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flusilazole CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.3381878566 37 37 37 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 -0.0361358431 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.031707 0.000000 6.024784 10.022837 0.000000 2.817543 8.272783 6.436884 0.000000 3.460723 9.131148 7.090412 1.358770 0.000000 4.673937 10.296419 6.119192 2.192847 2.257139 0.000000 1.920283 6.845160 6.749778 1.461568 2.460979 3.616892 0.000000 1.885958 4.146060 6.951533 4.356494 5.146066 6.342858 3.053617 0.000000 1.882643 6.935322 4.144260 3.319204 4.072410 4.420301 3.040130 3.096910 0.000000 1.872955 6.925536 6.945794 3.597285 3.515741 5.241854 3.110221 3.112504 3.100308 0.000000 2.871192 3.626295 8.259585 4.816437 5.566362 6.953194 3.372107 1.405885 4.366884 3.836551 0.000000 2.865937 6.831484 3.624780 3.947273 4.971878 4.850687 3.611064 3.504177 1.405867 4.408333 4.709098 0.000000 2.878975 3.626854 6.679603 5.477280 6.310064 7.285018 4.283138 1.404778 3.394691 3.996775 2.407627 3.515670 0.000000 2.875055 8.109165 3.626837 3.876849 4.262959 4.444806 4.010150 4.287091 1.403673 3.352431 5.574949 2.407528 4.493556 0.000000 4.183084 2.363327 9.169970 6.165411 6.949032 8.286214 4.708836 2.444047 5.502161 5.079434 1.394335 5.657409 2.793229 6.729385 0.000000 4.176366 7.898284 2.363124 4.902173 5.856772 5.271908 4.842868 4.846066 2.443018 5.538965 6.071946 1.393133 4.653861 2.793589 6.945699 0.000000 4.188435 2.363487 7.762425 6.700004 7.564016 8.569967 5.405789 2.443154 4.759635 5.202091 2.792535 4.700859 1.394584 5.855508 2.432136 5.734794 0.000000 4.184023 9.038491 2.363120 4.846071 5.262872 4.897329 5.151683 5.446339 2.442344 4.734300 6.773942 2.792439 5.439130 1.395285 7.853840 2.432832 6.724472 0.000000 3.725618 9.066162 5.815143 1.343237 2.206192 1.329162 2.530519 5.224769 3.581621 4.684016 5.805266 3.869144 6.167873 3.995939 7.096209 4.499365 7.399480 4.610528 0.000000 4.667114 1.364619 8.916991 6.954830 7.801120 8.976491 5.541836 2.781443 5.624201 5.618065 2.382608 5.618034 2.382959 6.809496 1.384718 6.767166 1.384371 7.795905 7.767921 0.000000 4.660546 8.912261 1.364534 5.256255 5.948870 5.268656 5.460014 5.637278 2.779726 5.632738 6.945999 2.381777 5.470709 2.382513 7.910741 1.385645 6.639527 1.383619 4.807937 7.743211 0.000000 4.473404 10.266830 6.871927 2.097745 1.324548 1.358223 3.503014 6.233499 4.613135 4.579796 6.761202 5.377540 7.294958 4.545514 8.140776 5.992182 8.593998 5.250789 2.101025 8.928141 5.906731 0.000000 2.539955 6.836708 7.826495 2.077219 2.656853 4.218167 1.092237 3.350501 4.008772 3.285394 3.250568 4.646337 4.716364 4.928198 4.545999 5.914778 5.697840 6.142418 3.285403 5.590929 6.525865 3.854910 0.000000 2.507198 6.578355 6.690246 2.069838 3.311916 3.935547 1.092095 3.152319 3.288675 4.040361 3.381077 3.416172 4.248136 4.445838 4.563444 4.610866 5.245479 5.426985 2.664948 5.339914 5.458484 4.150183 1.761820 0.000000 2.490191 7.988478 6.827961 3.327478 2.908490 4.625043 3.306656 4.061534 3.324748 1.093228 4.788828 4.695452 4.953853 3.231102 6.087210 5.681775 6.218685 4.534965 4.328152 6.666223 5.577934 3.818737 3.526256 4.326008 0.000000 2.484318 6.858960 6.900848 4.576813 4.514627 6.089923 4.066919 3.354982 3.331186 1.094520 4.223178 4.631684 3.888923 3.384234 5.301036 5.656736 5.035120 4.680512 5.557065 5.608971 5.638932 5.475760 4.309073 4.901944 1.777150 0.000000 2.470521 6.765473 8.000407 3.963557 3.779646 5.775096 3.317843 3.289891 4.040816 1.094809 3.610618 5.259035 4.331435 4.428150 4.793386 6.476447 5.361997 5.816337 5.202859 5.519480 6.671717 4.982268 3.124770 4.266422 1.768001 1.770607 0.000000 3.000162 4.490377 8.714775 4.382055 5.025443 6.568055 2.965691 2.168743 4.704037 3.783433 1.085484 5.162271 3.401492 5.861382 2.130874 6.551244 3.877750 7.122410 5.477591 3.358489 7.378130 6.269595 2.525227 3.085892 4.610841 4.394584 3.357741 0.000000 2.990450 6.113810 4.491717 4.105801 5.287422 5.259678 3.485202 3.139579 2.166061 4.762548 4.163199 1.085536 3.155542 3.399497 4.984049 2.132602 4.171296 3.877797 4.101976 4.953211 3.359813 5.814819 4.440088 3.012970 5.199567 5.067079 5.450552 4.657843 0.000000 3.007675 4.493861 5.794673 5.596155 6.403730 7.176511 4.608085 2.163560 2.925861 4.067064 3.398843 3.001074 1.084833 3.846775 3.877891 3.949760 2.134442 4.632466 6.139348 3.360511 4.641956 7.256731 5.220054 4.616531 4.909950 3.800543 4.638576 4.312790 2.903076 0.000000 3.007945 8.463685 4.492567 3.980646 4.025630 4.566930 4.193366 4.561799 2.164131 2.833078 5.771565 3.399465 4.901377 1.084608 6.976093 3.877998 6.267506 2.133504 4.309594 7.148929 3.358977 4.357072 4.953905 4.854125 2.501548 2.792672 3.913893 5.959973 4.311102 4.340156 0.000000 5.041733 2.593476 10.183827 6.752064 7.490076 8.902382 5.297700 3.433386 6.471537 5.831323 2.170835 6.627289 3.876471 7.706103 1.083471 7.927204 3.404529 8.859600 7.721034 2.143977 8.919856 8.712350 4.947586 5.126561 6.808169 6.123244 5.386293 2.474947 5.906106 4.960980 7.913417 0.000000 5.035473 8.102204 2.592346 5.644804 6.699475 5.929876 5.541396 5.466900 3.432966 6.523857 6.603915 2.170559 5.160090 3.876826 7.344312 1.083484 6.065836 3.404719 5.118652 7.077747 2.144504 6.789078 6.601253 5.123489 6.712537 6.654627 7.416183 7.124505 2.479221 4.500397 4.961064 8.293872 0.000000 5.049610 2.593748 7.857600 7.596319 8.474677 9.363646 6.362492 3.432333 5.335116 6.018693 3.875843 5.145307 2.170841 6.325948 3.404585 5.983517 1.083536 7.035598 8.207226 2.143629 6.855135 9.447931 6.727455 6.169685 7.014268 5.714268 6.259422 4.960867 4.666942 2.480369 6.789436 4.283080 6.212820 0.000000 5.045740 9.982322 2.593621 5.556911 5.764736 5.332225 6.010172 6.384240 3.431554 5.291290 7.712190 3.875610 6.370382 2.171610 8.808711 3.405183 7.649016 1.083407 5.287871 8.744716 2.142940 5.602743 6.956022 6.376044 4.941523 5.149142 6.379746 8.030733 4.960811 5.529387 2.479175 9.814964 4.283008 7.919822 0.000000 3.978546 8.829486 5.443076 2.130041 3.233001 2.157084 2.854704 5.221151 3.585802 5.267387 5.823804 3.464036 6.023885 4.185913 7.012135 3.978915 7.181789 4.627620 1.078646 7.582224 4.507561 3.158418 3.717882 2.571906 5.071116 6.069183 5.826756 5.614780 3.549204 5.973084 4.737654 7.655831 4.413159 7.928141 5.411578 0.000000 5.339291 11.191888 7.490326 3.138144 2.104220 2.152676 4.489069 7.136695 5.472959 5.142203 7.655211 6.318664 8.197381 5.203286 9.042658 6.856297 9.510847 5.833529 3.144328 9.848931 6.610663 1.079572 4.726775 5.198293 4.238419 5.979395 5.496779 7.126893 6.827385 8.130055 4.852899 9.593806 7.680384 10.360495 6.009200 4.173343 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2915,-.6812,.6096;-6.0751,.5762,-.5523;3.3241,4.0484,-.3157;1.7253,-2.1768,-.6689;2.3085,-2.9427,.29;3.8815,-2.0035,-1.0285;.2797,-1.9635,-.7007;-2.0921,-.2759,.2218;.7944,.837,.3644;-.0933,-1.3876,2.3329;-2.9831,-1.2831,-.1886;.6711,1.6251,-.7933;-2.5949,1.0282,.363;1.801,1.1716,1.2837;-4.3245,-1.0082,-.4517;1.515,2.7074,-1.0323;-3.933,1.3262,.1073;2.6582,2.2508,1.0662;2.6762,-1.6206,-1.4375;-4.7646,.2954,-.2956;2.4913,2.9911,-.0908;3.6,-2.8094,.028;-.207,-2.9318,-.5648;.0243,-1.6044,-1.7;.9409,-1.684,2.5271;-.3971,-.6596,3.0916;-.7231,-2.2759,2.4465;-2.6401,-2.3058,-.3101;-.0963,1.4012,-1.5278;-1.9388,1.8344,.6735;1.9327,.5874,2.188;-5.0143,-1.7803,-.7709;1.4247,3.3189,-1.9221;-4.3251,2.3307,.2138;3.4379,2.5128,1.7713;2.4504,-.9601,-2.2598;4.3546,-3.3122,.6139; 0.3454142 0.1691272 0.1275174 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= 582 RedAO= T EigKep= 1.13D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 9.25D-07 NBFU= 581 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= 596 595 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53168084963 -1272.53168085 1 1.268054842953e+03 -6.681785541128e+03 2.292898062493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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 5.1590 240.32 0.0049 0.000 78 84 0.23947 79 83 -0.11388 79 84 -0.12493 79 85 -0.18600 81 86 0.19117 82 83 0.52405 82 85 -0.15320 -1272.34208968 2 Singlet-A 5.2098 237.98 0.0032 0.000 78 83 -0.11431 78 85 -0.22374 79 83 -0.15061 79 84 0.20586 79 85 -0.13364 79 86 -0.11128 81 83 0.36982 81 84 0.13073 81 85 -0.12043 82 84 0.21700 82 86 0.28740 3 Singlet-A 5.4871 225.96 0.0254 0.000 78 84 -0.10297 79 83 0.13703 79 84 0.11457 80 83 -0.15974 81 86 -0.19738 82 83 0.38217 82 85 0.44148 82 86 0.15746 4 Singlet-A 5.5381 223.87 0.0994 0.000 80 84 -0.11659 81 83 -0.13420 81 85 0.12079 82 84 0.61581 82 85 0.15588 5 Singlet-A 5.6377 219.92 0.0125 0.000 79 83 0.15431 81 83 0.45516 81 84 -0.14149 81 86 -0.16338 82 83 0.11615 82 85 -0.10042 82 86 -0.41854 6 Singlet-A 5.6446 219.65 0.0123 0.000 80 83 0.18889 80 85 -0.12382 81 83 0.13621 81 84 0.30723 81 85 -0.10210 81 86 0.18232 82 83 -0.13323 82 84 -0.11066 82 85 0.39845 82 86 -0.26574 7 Singlet-A 5.7449 215.82 0.0236 0.000 79 83 0.10234 80 83 0.51222 81 84 -0.38965 82 85 0.10251 82 86 0.15226 8 Singlet-A 5.7891 214.17 0.0709 0.000 78 83 -0.11540 79 83 0.17527 80 83 -0.33727 80 85 -0.24265 80 86 -0.10114 81 84 -0.30552 81 86 0.36494 82 83 -0.11425 82 85 0.11214 9 Singlet-A 5.8300 212.66 0.0241 0.000 78 83 0.21941 79 86 0.10751 80 84 0.23827 80 85 -0.11017 81 84 0.13247 81 85 0.54393 82 86 0.15160 10 Singlet-A 5.8910 210.47 0.0272 0.000 78 83 -0.25060 78 84 -0.10122 79 84 -0.13665 79 85 0.10879 80 84 0.54320 80 85 -0.10765 80 86 0.10333 81 83 -0.10415 81 86 -0.15292 PT38063.100S 2021-07-29T17:32:45.000 -66.09475 -24.69682 -24.69627 -14.40692 -14.34221 -14.31133 -10.26637 -10.26597 -10.23816 -10.22108 -10.20169 -10.19016 -10.18904 -10.18876 -10.18843 -10.18612 -10.18569 -10.18561 -10.18484 -10.17356 -10.17174 -10.14573 -5.26801 -3.62644 -3.62617 -3.62540 -1.23284 -1.23229 -1.08613 -0.90864 -0.87119 -0.86917 -0.84549 -0.76518 -0.76406 -0.76182 -0.75043 -0.72197 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0.22628 0.22878 0.23189 0.23463 0.23611 0.23841 0.24071 0.24291 0.24599 0.24727 0.24914 0.25587 0.26044 0.26527 0.26908 0.27102 0.27304 0.27540 0.27860 0.28072 0.28294 0.28889 0.29153 0.29574 0.29653 0.30539 0.30943 0.31225 0.31633 0.31858 0.32631 0.33232 0.33612 0.33995 0.34290 0.34651 0.35069 0.35481 0.35696 0.35803 0.36407 0.36798 0.37325 0.38013 0.38169 0.38820 0.39436 0.39810 0.40220 0.40876 0.41100 0.41868 0.43400 0.44023 0.44924 0.46234 0.46581 0.46708 0.47891 0.48737 0.49149 0.51133 0.52372 0.53977 0.54111 0.54752 0.55447 0.55534 0.56069 0.56916 0.57813 0.57943 0.58403 0.58798 0.59043 0.60155 0.60605 0.60864 0.61337 0.62474 0.63053 0.63998 0.64218 0.64546 0.64805 0.65553 0.65989 0.67162 0.67206 0.68472 0.68653 0.69000 0.69352 0.69638 0.70364 0.70608 0.70734 0.71462 0.71992 0.72615 0.73100 0.73753 0.74329 0.74826 0.75229 0.75970 0.76663 0.76963 0.77692 0.78363 0.79139 0.80043 0.80357 0.80699 0.81454 0.82431 0.83101 0.83768 0.84232 0.85142 0.85315 0.86009 0.86851 0.87231 0.87523 0.87751 0.88216 0.88801 0.89363 0.90097 0.91117 0.91251 0.91442 0.92029 0.93087 0.93673 0.94274 0.95018 0.95436 0.96970 0.97673 0.99459 1.00082 1.00932 1.01083 1.01841 1.02289 1.03320 1.04706 1.05556 1.05657 1.06513 1.07431 1.07977 1.08765 1.08943 1.09777 1.10451 1.13048 1.13326 1.14138 1.14494 1.16301 1.18148 1.18784 1.19497 1.21276 1.23080 1.26572 1.27095 1.28794 1.29670 1.30372 1.32138 1.32608 1.34250 1.35694 1.36784 1.37707 1.39605 1.41367 1.43091 1.44256 1.44665 1.45613 1.46156 1.48784 1.50309 1.50541 1.51439 1.51641 1.52220 1.53687 1.53816 1.54317 1.55400 1.55956 1.56131 1.57090 1.58557 1.59237 1.60562 1.61077 1.61309 1.61480 1.62345 1.64215 1.64568 1.66250 1.66320 1.67094 1.67784 1.68398 1.69341 1.69671 1.71605 1.72785 1.74604 1.74893 1.75608 1.76648 1.77192 1.77869 1.78070 1.78087 1.79008 1.80319 1.81208 1.82600 1.84378 1.85836 1.86718 1.87415 1.89531 1.89716 1.90083 1.90656 1.91692 1.91761 1.92074 1.93758 1.95552 1.95910 1.96682 1.97158 1.97473 1.98318 1.99688 2.00638 2.02415 2.03766 2.04907 2.05936 2.07539 2.07799 2.07977 2.09023 2.09711 2.10861 2.12134 2.14304 2.16012 2.19068 2.21062 2.21829 2.22716 2.24223 2.25318 2.28776 2.29982 2.31236 2.31617 2.32264 2.33085 2.33902 2.34715 2.36975 2.38325 2.40741 2.41555 2.42780 2.44752 2.45207 2.47081 2.51382 2.52203 2.53954 2.56524 2.57961 2.58845 2.60646 2.61213 2.61682 2.61942 2.63299 2.64718 2.65754 2.67327 2.68010 2.69333 2.69680 2.70263 2.71430 2.72084 2.72536 2.72744 2.73447 2.74655 2.75017 2.75280 2.77519 2.78515 2.79690 2.80728 2.80884 2.81298 2.82425 2.83224 2.83733 2.84520 2.85211 2.86380 2.89948 2.90512 2.91953 2.92492 2.94149 2.94590 2.94815 2.95319 2.97112 3.00496 3.04415 3.05902 3.06154 3.08601 3.09998 3.10993 3.13752 3.17242 3.18516 3.19905 3.22220 3.27628 3.30103 3.34073 3.34812 3.39362 3.42571 3.45538 3.49256 3.50479 3.52084 3.56606 3.59399 3.60125 3.65083 3.67104 3.67795 3.67918 3.77274 3.77871 3.78112 3.78181 3.79977 3.80621 3.82178 3.82759 3.86115 3.87072 3.88243 3.94405 3.96731 3.96833 3.98343 3.99506 4.00933 4.10349 4.10696 4.14659 4.14993 4.16154 4.16898 4.17709 4.46923 4.63727 4.80094 4.82606 4.83172 4.85920 4.86448 5.05705 5.44318 5.94721 6.32034 6.33374 6.43505 6.43723 6.71448 6.71617 11.59375 11.63717 11.68606 23.56043 23.58593 23.87710 23.91175 23.91864 23.93848 23.95112 23.95667 23.97236 23.99516 24.04333 24.04744 24.08981 24.09340 24.17479 24.17831 35.46845 35.53620 35.67601 66.78958 66.79392 141.42604 1-A. Mulliken charges: 1 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.370171 -0.209214 -0.206004 0.219673 -0.223000 -0.248039 -0.910063 0.785679 0.836295 -0.972198 -0.449362 -0.793401 -0.668085 -0.273597 0.098946 -0.148344 -0.091765 -0.138562 -0.077657 -0.405808 -0.279051 -0.033476 0.226159 0.228074 0.203424 0.207304 0.202789 0.172478 0.184006 0.182447 0.174918 0.168939 0.168939 0.169407 0.169523 0.186662 0.171791 -0.00000 -3.5027 -0.3102 -0.0067 3.5164 -171.3731 -141.8126 -128.7538 6.0329 8.0255 1.5745 -24.0600 5.5006 18.5594 6.0329 8.0255 1.5745 10.1191 1.3576 -14.7332 -77.8859 -16.2233 58.1427 9.8738 20.1044 -6.8959 -15.4346 -7867.0114 -3341.2520 -829.9801 192.4112 209.7457 -69.7569 -5.3114 26.7275 -12.4960 -1651.7413 -1272.1307 -649.1475 -12.5651 64.7117 60.4469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 PAULAPLA 2021-07-29T00:00:00.000 0 Electronic spectrum flusilazole CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5316808 RMSD=4.151e-09 PG=C01 [X(C16H15F2N3Si1)] 0 0.388930224 0.7118103825 0.6159779625 0 5.9560539644 -1.3406695165 -0.4684316702 0 -3.82580018 -3.5112130992 -0.2207679403 0 -1.4024969323 2.4315745592 -0.7150915358 0 -1.8817453068 3.2932297015 0.219856074 0 -3.5607553183 2.540494078 -1.0874278763 0 0.0013814937 2.0252750572 -0.7301652249 0 2.1203918869 0.0584467085 0.2526671088 0 -0.8902094478 -0.6525270958 0.3998040447 0 0.2797266858 1.4822971835 2.319617072 0 3.140598511 0.9259005676 -0.175370128 0 -0.8687393891 -1.4793829199 -0.736994317 0 2.4425432104 -1.2973276657 0.4301399621 0 -1.9368341034 -0.8252052223 1.3190741555 0 4.4340231937 0.466673639 -0.4209986562 0 -1.8495508711 -2.4442310373 -0.9558496348 0 3.7295713018 -1.7789207884 0.1924638959 0 -2.9304117086 -1.7846787202 1.1215044637 0 -2.4160676492 1.9887684031 -1.4772482791 0 4.69408239 -0.8798155063 -0.2292136562 0 -2.859376494 -2.5700412349 -0.0154042989 0 -3.1782544378 3.3279799774 -0.0490012488 0 0.6133548517 2.9225265038 -0.6143639371 0 0.2107558887 1.6096716022 -1.7181468293 0 -0.7061017959 1.9197882332 2.4981958448 0 0.479328091 0.7396778676 3.0984948176 0 1.0227626618 2.2805287499 2.4162153637 0 2.9389293338 1.9819556292 -0.3248769506 0 -0.0749241052 -1.3794968649 -1.4706622114 0 1.6825293165 -1.9998933814 0.7551668333 0 -1.9928309786 -0.2056775607 2.2075691733 0 5.2229393154 1.1306222004 -0.7537031239 0 -1.8382162787 -3.0849477718 -1.8295153262 0 3.9824969081 -2.8239063632 0.326937526 0 -3.7414728309 -1.9213365769 1.8266819813 0 -2.2774331488 1.2830193702 -2.28109941 0 -3.860924758 3.9424795663 0.5182959561 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3889,.7118,.616;5.9561,-1.3407,-.4684;-3.8258,-3.5112,-.2208;-1.4025,2.4316,-.7151;-1.8817,3.2932,.2199;-3.5608,2.5405,-1.0874;.0014,2.0253,-.7302;2.1204,.0584,.2527;-.8902,-.6525,.3998;.2797,1.4823,2.3196;3.1406,.9259,-.1754;-.8687,-1.4794,-.737;2.4425,-1.2973,.4301;-1.9368,-.8252,1.3191;4.434,.4667,-.421;-1.8496,-2.4442,-.9558;3.7296,-1.7789,.1925;-2.9304,-1.7847,1.1215;-2.4161,1.9888,-1.4772;4.6941,-.8798,-.2292;-2.8594,-2.57,-.0154;-3.1783,3.328,-.049;.6134,2.9225,-.6144;.2108,1.6097,-1.7181;-.7061,1.9198,2.4982;.4793,.7397,3.0985;1.0228,2.2805,2.4162;2.9389,1.982,-.3249;-.0749,-1.3795,-1.4707;1.6825,-1.9999,.7552;-1.9928,-.2057,2.2076;5.2229,1.1306,-.7537;-1.8382,-3.0849,-1.8295;3.9825,-2.8239,.3269;-3.7415,-1.9213,1.8267;-2.2774,1.283,-2.2811;-3.8609,3.9425,.5183; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF5/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusilazole CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1133 A 1001 A 1001 1455 1133 82 82 1848.3381878566 37 37 37 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 -0.0361358431 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.031707 0.000000 6.024784 10.022837 0.000000 2.817543 8.272783 6.436884 0.000000 3.460723 9.131148 7.090412 1.358770 0.000000 4.673937 10.296419 6.119192 2.192847 2.257139 0.000000 1.920283 6.845160 6.749778 1.461568 2.460979 3.616892 0.000000 1.885958 4.146060 6.951533 4.356494 5.146066 6.342858 3.053617 0.000000 1.882643 6.935322 4.144260 3.319204 4.072410 4.420301 3.040130 3.096910 0.000000 1.872955 6.925536 6.945794 3.597285 3.515741 5.241854 3.110221 3.112504 3.100308 0.000000 2.871192 3.626295 8.259585 4.816437 5.566362 6.953194 3.372107 1.405885 4.366884 3.836551 0.000000 2.865937 6.831484 3.624780 3.947273 4.971878 4.850687 3.611064 3.504177 1.405867 4.408333 4.709098 0.000000 2.878975 3.626854 6.679603 5.477280 6.310064 7.285018 4.283138 1.404778 3.394691 3.996775 2.407627 3.515670 0.000000 2.875055 8.109165 3.626837 3.876849 4.262959 4.444806 4.010150 4.287091 1.403673 3.352431 5.574949 2.407528 4.493556 0.000000 4.183084 2.363327 9.169970 6.165411 6.949032 8.286214 4.708836 2.444047 5.502161 5.079434 1.394335 5.657409 2.793229 6.729385 0.000000 4.176366 7.898284 2.363124 4.902173 5.856772 5.271908 4.842868 4.846066 2.443018 5.538965 6.071946 1.393133 4.653861 2.793589 6.945699 0.000000 4.188435 2.363487 7.762425 6.700004 7.564016 8.569967 5.405789 2.443154 4.759635 5.202091 2.792535 4.700859 1.394584 5.855508 2.432136 5.734794 0.000000 4.184023 9.038491 2.363120 4.846071 5.262872 4.897329 5.151683 5.446339 2.442344 4.734300 6.773942 2.792439 5.439130 1.395285 7.853840 2.432832 6.724472 0.000000 3.725618 9.066162 5.815143 1.343237 2.206192 1.329162 2.530519 5.224769 3.581621 4.684016 5.805266 3.869144 6.167873 3.995939 7.096209 4.499365 7.399480 4.610528 0.000000 4.667114 1.364619 8.916991 6.954830 7.801120 8.976491 5.541836 2.781443 5.624201 5.618065 2.382608 5.618034 2.382959 6.809496 1.384718 6.767166 1.384371 7.795905 7.767921 0.000000 4.660546 8.912261 1.364534 5.256255 5.948870 5.268656 5.460014 5.637278 2.779726 5.632738 6.945999 2.381777 5.470709 2.382513 7.910741 1.385645 6.639527 1.383619 4.807937 7.743211 0.000000 4.473404 10.266830 6.871927 2.097745 1.324548 1.358223 3.503014 6.233499 4.613135 4.579796 6.761202 5.377540 7.294958 4.545514 8.140776 5.992182 8.593998 5.250789 2.101025 8.928141 5.906731 0.000000 2.539955 6.836708 7.826495 2.077219 2.656853 4.218167 1.092237 3.350501 4.008772 3.285394 3.250568 4.646337 4.716364 4.928198 4.545999 5.914778 5.697840 6.142418 3.285403 5.590929 6.525865 3.854910 0.000000 2.507198 6.578355 6.690246 2.069838 3.311916 3.935547 1.092095 3.152319 3.288675 4.040361 3.381077 3.416172 4.248136 4.445838 4.563444 4.610866 5.245479 5.426985 2.664948 5.339914 5.458484 4.150183 1.761820 0.000000 2.490191 7.988478 6.827961 3.327478 2.908490 4.625043 3.306656 4.061534 3.324748 1.093228 4.788828 4.695452 4.953853 3.231102 6.087210 5.681775 6.218685 4.534965 4.328152 6.666223 5.577934 3.818737 3.526256 4.326008 0.000000 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7.077747 2.144504 6.789078 6.601253 5.123489 6.712537 6.654627 7.416183 7.124505 2.479221 4.500397 4.961064 8.293872 0.000000 5.049610 2.593748 7.857600 7.596319 8.474677 9.363646 6.362492 3.432333 5.335116 6.018693 3.875843 5.145307 2.170841 6.325948 3.404585 5.983517 1.083536 7.035598 8.207226 2.143629 6.855135 9.447931 6.727455 6.169685 7.014268 5.714268 6.259422 4.960867 4.666942 2.480369 6.789436 4.283080 6.212820 0.000000 5.045740 9.982322 2.593621 5.556911 5.764736 5.332225 6.010172 6.384240 3.431554 5.291290 7.712190 3.875610 6.370382 2.171610 8.808711 3.405183 7.649016 1.083407 5.287871 8.744716 2.142940 5.602743 6.956022 6.376044 4.941523 5.149142 6.379746 8.030733 4.960811 5.529387 2.479175 9.814964 4.283008 7.919822 0.000000 3.978546 8.829486 5.443076 2.130041 3.233001 2.157084 2.854704 5.221151 3.585802 5.267387 5.823804 3.464036 6.023885 4.185913 7.012135 3.978915 7.181789 4.627620 1.078646 7.582224 4.507561 3.158418 3.717882 2.571906 5.071116 6.069183 5.826756 5.614780 3.549204 5.973084 4.737654 7.655831 4.413159 7.928141 5.411578 0.000000 5.339291 11.191888 7.490326 3.138144 2.104220 2.152676 4.489069 7.136695 5.472959 5.142203 7.655211 6.318664 8.197381 5.203286 9.042658 6.856297 9.510847 5.833529 3.144328 9.848931 6.610663 1.079572 4.726775 5.198293 4.238419 5.979395 5.496779 7.126893 6.827385 8.130055 4.852899 9.593806 7.680384 10.360495 6.009200 4.173343 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2915,-.6812,.6096;-6.0751,.5762,-.5523;3.3241,4.0484,-.3157;1.7253,-2.1768,-.6689;2.3085,-2.9427,.29;3.8815,-2.0035,-1.0285;.2797,-1.9635,-.7007;-2.0921,-.2759,.2218;.7944,.837,.3644;-.0933,-1.3876,2.3329;-2.9831,-1.2831,-.1886;.6711,1.6251,-.7933;-2.5949,1.0282,.363;1.801,1.1716,1.2837;-4.3245,-1.0082,-.4517;1.515,2.7074,-1.0323;-3.933,1.3262,.1073;2.6582,2.2508,1.0662;2.6762,-1.6206,-1.4375;-4.7646,.2954,-.2956;2.4913,2.9911,-.0908;3.6,-2.8094,.028;-.207,-2.9318,-.5648;.0243,-1.6044,-1.7;.9409,-1.684,2.5271;-.3971,-.6596,3.0916;-.7231,-2.2759,2.4465;-2.6401,-2.3058,-.3101;-.0963,1.4012,-1.5278;-1.9388,1.8344,.6735;1.9327,.5874,2.188;-5.0143,-1.7803,-.7709;1.4247,3.3189,-1.9221;-4.3251,2.3307,.2138;3.4379,2.5128,1.7713;2.4504,-.9601,-2.2598;4.3546,-3.3122,.6139; 0.3454142 0.1691272 0.1275174 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= 1001 RedAO= T EigKep= 1.04D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.50D-07 NBFU= 997 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= 1107 1106 1107 1107 1107 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53609748334 -1272.60359871680 -0.067501233466 -1272.60366157501 -0.000062858212 -1272.60393471907 -0.000273144053 -1272.60396011000 -0.000025390934 -1272.60396358124 -0.000003471242 -1272.60396402895 -0.000000447706 -1272.60396407196 -0.000000043012 -1272.60396407546 -0.000000003502 -1272.60396407578 -0.000000000320 -1272.60396407579 -0.000000000006 -1272.60396408 11 1.267703278481e+03 -6.681955573596e+03 2.293347376208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772277851 LenY= 3770993029 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. PT31024.700S 2021-07-29T18:05:08.000 -66.09080 -24.69690 -24.69633 -14.40529 -14.34062 -14.30985 -10.26425 -10.26379 -10.23556 -10.21890 -10.19913 -10.18847 -10.18728 -10.18706 -10.18663 -10.18417 -10.18374 -10.18361 -10.18283 -10.17143 -10.16958 -10.14369 -5.26278 -3.62133 -3.62100 -3.62028 -1.23008 -1.22952 -1.08162 -0.90526 -0.86882 -0.86681 -0.84228 -0.76320 -0.76207 -0.75953 -0.74822 -0.71937 -0.69070 -0.63067 -0.62970 -0.62685 -0.62011 -0.61195 -0.59743 -0.55351 -0.55133 -0.53725 -0.51730 -0.49661 -0.49429 -0.48429 -0.47706 -0.47641 -0.47480 -0.45815 -0.44944 -0.44373 -0.43584 -0.43424 -0.43151 -0.42140 -0.41246 -0.41045 -0.40947 -0.40177 -0.39396 -0.37364 -0.37233 -0.35283 -0.35165 -0.34909 -0.33564 -0.31402 -0.31312 -0.29123 -0.28913 -0.27184 -0.26912 -0.26565 -0.25987 -0.25205 -0.03376 -0.02885 -0.02616 -0.02323 -0.00729 -0.00150 0.01196 0.01335 0.01672 0.02564 0.02750 0.02820 0.03327 0.03552 0.04151 0.04537 0.05094 0.05228 0.05584 0.06339 0.06367 0.06672 0.06928 0.07286 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2.95706 2.96708 2.99026 2.99305 2.99496 3.01050 3.01816 3.02562 3.04074 3.05131 3.05899 3.06941 3.07998 3.09592 3.09681 3.10622 3.11294 3.12018 3.12444 3.13415 3.13814 3.14955 3.15788 3.16108 3.16867 3.17662 3.18525 3.19573 3.20649 3.21513 3.23319 3.24240 3.24839 3.25289 3.26123 3.26364 3.26954 3.27991 3.28680 3.28983 3.29313 3.30058 3.30157 3.31395 3.32509 3.32820 3.33169 3.33306 3.34568 3.37470 3.37732 3.38157 3.39307 3.39862 3.40145 3.40673 3.41756 3.42376 3.42732 3.44028 3.44872 3.45567 3.46844 3.47058 3.47750 3.48444 3.49374 3.50458 3.52602 3.53757 3.54574 3.55178 3.56159 3.57321 3.57456 3.59273 3.60001 3.61768 3.62525 3.63634 3.64411 3.64581 3.65648 3.66145 3.66778 3.67418 3.68789 3.69272 3.69637 3.72109 3.73886 3.75675 3.76274 3.78186 3.80249 3.81577 3.83371 3.83599 3.84476 3.85102 3.86415 3.87429 3.88252 3.88806 3.91065 3.93650 3.95244 3.96353 3.97414 3.98113 3.98782 3.99763 4.03121 4.04002 4.04754 4.05511 4.06934 4.07897 4.09380 4.13094 4.13520 4.14502 4.15251 4.16367 4.17344 4.18820 4.19289 4.19949 4.20868 4.22972 4.24072 4.24793 4.25815 4.27418 4.28340 4.29257 4.29818 4.31383 4.32357 4.34008 4.34960 4.35268 4.36161 4.36941 4.37682 4.37742 4.38156 4.39275 4.39544 4.40380 4.40591 4.40771 4.43445 4.43769 4.45693 4.45959 4.46826 4.47507 4.47998 4.49736 4.51172 4.52402 4.53402 4.53679 4.54335 4.54986 4.56294 4.56844 4.57464 4.58209 4.59435 4.59969 4.60168 4.61153 4.64099 4.64816 4.65200 4.66453 4.68863 4.70495 4.70630 4.71477 4.72346 4.73303 4.76320 4.76650 4.77123 4.79149 4.83511 4.84897 4.85448 4.86067 4.86524 4.88006 4.89733 4.90629 4.93567 4.94927 4.95292 4.99520 4.99830 5.00380 5.08226 5.09171 5.10310 5.10702 5.18962 5.21655 5.23616 5.25323 5.25673 5.27516 5.29192 5.31482 5.37212 5.42045 5.43122 5.47418 5.56795 5.59317 5.68256 5.75816 5.77672 5.81624 5.82679 5.83038 5.86267 5.87755 5.88373 5.96079 5.96723 6.05557 6.10125 6.11578 6.16580 6.21736 6.38126 6.43633 6.44468 6.50583 6.50957 6.53693 6.62622 6.62689 6.65452 6.65560 6.68677 6.74107 6.74247 6.74550 6.74635 6.83448 6.84015 6.85103 6.85497 6.91183 6.91498 7.09201 7.10151 7.12788 7.13990 7.14712 7.18015 7.18739 7.19196 7.20608 7.22616 7.23880 7.24294 7.24862 7.25704 7.26782 7.27357 7.28334 7.28899 7.31748 7.33667 7.34474 7.34902 7.36008 7.36970 7.38657 7.38803 7.39533 7.41704 7.43968 7.44770 7.45266 7.46594 7.47457 7.47885 7.48150 7.49994 7.51783 7.56070 7.56754 7.57315 7.60058 7.62568 7.63080 7.63592 7.63899 7.65529 7.66221 7.67962 7.71998 7.72248 7.80021 7.80900 7.85691 7.85873 7.89675 7.90847 7.92896 7.93515 7.94813 7.96288 7.96577 7.98092 7.98634 7.98834 8.01431 8.07109 8.08378 8.09237 8.10466 8.22738 8.26150 8.26513 8.29774 8.29850 8.31308 8.31673 8.43117 8.43193 8.47613 8.48082 8.86855 8.87194 9.35670 9.36037 10.17869 10.44961 10.49184 10.52816 10.55324 10.57145 10.65517 10.70421 10.78907 10.90321 10.95272 11.08776 11.26432 11.46577 12.02953 12.07332 12.18322 12.29616 19.32549 19.32675 19.34293 19.34571 19.37837 19.38175 19.47622 19.47813 19.73099 19.73212 24.00870 24.02163 24.21622 24.31597 24.92634 24.93252 24.95257 24.95825 24.98081 25.14876 25.35545 25.36053 25.39667 25.40142 25.77897 25.78393 36.16881 36.21052 36.32603 67.01453 67.02022 142.17060 1-A. Mulliken charges: 1 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.250111 -0.564474 -0.565490 -0.210442 -0.645602 -0.904743 -0.405837 0.042691 0.555534 -0.837783 0.034810 -0.060765 -0.074779 -0.165304 -0.235649 -0.352470 -0.363797 -0.401931 0.361378 0.177395 0.162952 0.503268 0.192791 0.177331 0.194186 0.184307 0.179242 0.164474 0.172524 0.177860 0.168465 0.164013 0.165711 0.162891 0.164272 0.237938 0.194922 -0.00000 -3.5276 -0.1862 -0.0292 3.5326 -169.3478 -141.0193 -128.4892 6.2507 7.8473 1.4794 -23.0624 5.2661 17.7962 6.2507 7.8473 1.4794 3.6212 4.3570 -14.7700 -74.6903 -13.0261 55.9757 9.2517 19.6345 -6.8672 -15.2237 -7771.0681 -3318.5218 -829.6868 190.1266 209.2715 -57.4874 -5.8333 25.9724 -12.0617 -1641.3484 -1267.2146 -647.9892 -15.1496 62.8318 59.4788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 PAULAPLA 2021-07-29T00:00:00.000 0 Single Point flusilazole CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.6039641 RMSD=5.057e-09 Dipole=1.3851374,-0.1142236,-0.0022571 Quadrupole=-15.4715717,2.2882979,13.1832738,7.130484,-6.2443495,0.0067837 PG=C01 [X(C16H15F2N3Si1)] 0 0.388930224 0.7118103825 0.6159779625 0 5.9560539644 -1.3406695165 -0.4684316702 0 -3.82580018 -3.5112130992 -0.2207679403 0 -1.4024969323 2.4315745592 -0.7150915358 0 -1.8817453068 3.2932297015 0.219856074 0 -3.5607553183 2.540494078 -1.0874278763 0 0.0013814937 2.0252750572 -0.7301652249 0 2.1203918869 0.0584467085 0.2526671088 0 -0.8902094478 -0.6525270958 0.3998040447 0 0.2797266858 1.4822971835 2.319617072 0 3.140598511 0.9259005676 -0.175370128 0 -0.8687393891 -1.4793829199 -0.736994317 0 2.4425432104 -1.2973276657 0.4301399621 0 -1.9368341034 -0.8252052223 1.3190741555 0 4.4340231937 0.466673639 -0.4209986562 0 -1.8495508711 -2.4442310373 -0.9558496348 0 3.7295713018 -1.7789207884 0.1924638959 0 -2.9304117086 -1.7846787202 1.1215044637 0 -2.4160676492 1.9887684031 -1.4772482791 0 4.69408239 -0.8798155063 -0.2292136562 0 -2.859376494 -2.5700412349 -0.0154042989 0 -3.1782544378 3.3279799774 -0.0490012488 0 0.6133548517 2.9225265038 -0.6143639371 0 0.2107558887 1.6096716022 -1.7181468293 0 -0.7061017959 1.9197882332 2.4981958448 0 0.479328091 0.7396778676 3.0984948176 0 1.0227626618 2.2805287499 2.4162153637 0 2.9389293338 1.9819556292 -0.3248769506 0 -0.0749241052 -1.3794968649 -1.4706622114 0 1.6825293165 -1.9998933814 0.7551668333 0 -1.9928309786 -0.2056775607 2.2075691733 0 5.2229393154 1.1306222004 -0.7537031239 0 -1.8382162787 -3.0849477718 -1.8295153262 0 3.9824969081 -2.8239063632 0.326937526 0 -3.7414728309 -1.9213365769 1.8266819813 0 -2.2774331488 1.2830193702 -2.28109941 0 -3.860924758 3.9424795663 0.5182959561