Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF3 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:-.6345,.4557,.773;4.9096,-.3412,-1.3436;-3.6949,-4.6959,1.0098;-.5295,2.5875,-.9885;-.0098,3.4664,-.1325;.8929,3.7323,-2.1619;-1.4584,1.5725,-.5451;1.1117,.1526,.1653;-1.5897,-1.1607,.8131;-.6471,1.2734,2.456;2.2016,.8209,.7253;-2.9589,-1.2032,.5383;1.3512,-.6878,-.9252;-.9599,-2.3587,1.1602;3.4867,.6618,.2263;-3.6795,-2.3874,.6017;2.6261,-.8641,-1.4417;-1.658,-3.5556,1.2302;.0205,2.7492,-2.1905;3.6716,-.1801,-.8519;-3.0097,-3.5444,.9474;.8335,4.1357,-.8816;-1.7389,.9809,-1.4178;-2.3689,2.054,-.1819;-.1577,.6487,3.2059;-.1527,2.2451,2.4448;-1.6745,1.4348,2.7898;2.0617,1.4845,1.5697;-3.4956,-.3015,.2665;.5334,-1.2256,-1.3918;.101,-2.3744,1.3812;4.3259,1.1841,.6671;-4.7396,-2.4084,.3844;2.8028,-1.518,-2.2859;-1.1593,-4.4781,1.4983;-.2414,2.1415,-3.0422;1.4263,4.9455,-.4849; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587874/Gau-15519.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587874/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF3/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 CONF3 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 1.914 1.8736 1.878 1.8711 1.3417 1.3414 1.3324 1.4455 1.3317 1.3116 1.3147 1.3436 1.0911 1.0921 1.3957 1.3975 1.3972 1.3972 1.0918 1.0903 1.0923 1.3877 1.0831 1.3876 1.084 1.3868 1.0843 1.3874 1.0839 1.3804 1.0824 1.3808 1.0823 1.3816 1.0824 1.3811 1.0824 1.0786 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 105.7978 107.3365 111.1938 109.9801 111.6349 110.7026 121.1101 109.7943 128.872 102.7374 102.468 110.1427 110.1864 112.7756 107.4907 109.1604 106.9009 121.3464 120.6727 117.8512 121.361 120.9313 117.679 111.3915 112.1584 110.2293 108.2827 107.2357 107.3327 121.6013 120.3539 118.0447 121.7241 120.6135 117.6624 121.644 120.3189 118.037 121.6971 120.2859 118.0167 118.3488 121.0855 120.5656 118.3378 121.0612 120.6009 118.2801 121.1554 120.5644 118.3686 121.06 120.5713 110.198 122.9572 126.8446 118.8858 118.84 122.2742 118.8955 118.9113 122.1932 114.7979 121.7491 123.4531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -41.3129 77.1075 -163.5322 -158.7211 -40.3007 79.0596 80.0641 -161.5156 -42.1552 103.4699 -72.3013 -140.9115 43.3173 -17.6218 166.607 -31.5516 150.4392 -146.1944 35.7965 89.9717 -88.0374 -178.7135 -57.1589 62.3723 -60.8144 60.7403 -179.7286 62.0641 -176.3812 -56.85 175.6922 0.6666 -59.8841 -179.9475 64.4467 114.1006 -5.9628 -121.5686 -0.6461 179.5295 -175.1743 5.0013 -0.493 179.4969 0.3148 -179.8693 0.1235 -179.8662 -176.0325 3.9267 -0.146 179.8133 176.1008 -4.0223 0.1852 -179.9379 -178.1946 1.7832 -0.123 179.8548 178.2216 -1.9616 0.1413 179.9581 0.1123 -179.9905 -179.8479 0.0493 0.0181 -179.8568 -179.9604 0.1647 -0.1887 179.9215 179.9317 0.0419 -0.0538 179.8803 -179.8746 0.0595 179.9662 -0.116 0.0685 179.9863 -179.8855 0.0759 -0.01 179.9513 -179.9288 0.1534 -0.0383 -179.9562 179.9029 -0.0584 -0.0315 -179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1871.7328109135 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= 1.06D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.79D-07 NBFU= 581 Berny optimization. local minimum Step number 26 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00112 0.00130 0.00302 0.00760 0.01616 0.01706 0.01756 0.02128 0.02142 0.02191 0.02198 0.02209 0.02244 0.02248 0.02288 0.02291 0.02296 0.02299 0.02319 0.02322 0.02340 0.02344 0.02548 0.02658 0.02834 0.04169 0.04873 0.05070 0.05475 0.05671 0.05796 0.06135 0.06438 0.06705 0.09566 0.11214 0.13639 0.14738 0.15213 0.15857 0.15964 0.15994 0.15997 0.16000 0.16001 0.16003 0.16011 0.16020 0.16036 0.16048 0.16100 0.19114 0.19989 0.20786 0.21116 0.21362 0.22006 0.22020 0.22534 0.22986 0.23275 0.23996 0.24416 0.24989 0.24998 0.25086 0.25360 0.25612 0.31413 0.34488 0.34579 0.34610 0.34776 0.34878 0.35484 0.35537 0.35603 0.35638 0.35646 0.35708 0.35712 0.35713 0.36158 0.36226 0.38953 0.40677 0.42978 0.42991 0.43076 0.43454 0.46516 0.46531 0.47774 0.47851 0.48112 0.48736 0.48758 0.49763 0.51313 0.55043 0.56813 0.58954 0.61453 0.63928 -1.39514008e-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 3.62943 3.55910 3.56262 3.54013 2.57890 2.57865 2.56772 2.76178 2.53805 2.50320 2.51180 2.56638 2.06378 2.06434 2.65358 2.65579 2.65509 2.65565 2.06850 2.06547 2.06892 2.63604 2.04964 2.63596 2.05070 2.63347 2.05107 2.63428 2.05062 2.61527 2.04742 2.61580 2.04751 2.61782 2.04752 2.61701 2.04758 2.03849 2.04008 1.85010 1.87163 1.92567 1.92324 1.94094 1.94850 2.12005 1.91061 2.24885 1.79487 1.79511 1.95195 1.91235 1.95848 1.87186 1.88648 1.87928 2.11331 2.10866 2.05867 2.11993 2.10557 2.05730 1.93423 1.94599 1.91935 1.89544 1.88491 1.88209 2.12091 2.10027 2.06200 2.12164 2.10373 2.05782 2.12159 2.09763 2.06396 2.12204 2.09733 2.06379 2.06017 2.12688 2.09613 2.06037 2.12649 2.09633 2.05959 2.12771 2.09588 2.06033 2.12684 2.09601 1.92476 2.14351 2.21491 2.06977 2.06798 2.14544 2.06926 2.06924 2.14468 1.99934 2.12612 2.15771 -0.83908 1.23409 -2.96251 -2.89348 -0.82031 1.26627 1.26413 -2.94588 -0.85930 1.71052 -1.35288 -2.55301 0.66678 -0.38275 2.83704 -0.49479 2.67711 -2.50086 0.67104 1.61642 -1.49486 -3.12098 -1.00735 1.07940 -1.07315 1.04048 3.12724 1.08276 -3.08679 -1.00003 3.06847 0.01114 -1.29511 2.89105 0.86927 1.74442 -0.35260 -2.37439 -0.01168 3.12867 -3.06097 0.07937 -0.00729 3.12934 0.00668 -3.13360 0.00061 -3.13592 -3.06627 0.07120 -0.00070 3.13677 3.06694 -0.07848 0.00115 3.13892 -3.11342 0.02884 -0.00133 3.14094 3.11244 -0.03697 0.00010 3.13386 0.00080 3.14024 -3.13676 0.00267 0.00128 -3.13905 -3.14097 0.00189 -0.00168 3.13902 -3.13952 0.00118 0.00112 3.13930 -3.13279 0.00539 3.14150 -0.00138 0.00202 -3.14085 -3.13924 0.00002 0.00111 3.14037 -3.14107 0.00181 0.00140 -3.13891 3.13806 -0.00120 -0.00018 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00020 -0.00023 -0.00016 -0.00018 -0.00018 -0.00021 0.00007 0.00008 0.00009 0.00007 0.00008 0.00009 0.00010 0.00011 0.00012 -0.00001 0.00001 0.00004 0.00006 0.00006 0.00002 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00006 0.00006 0.00000 -0.00000 -0.00006 -0.00006 0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00005 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00024 0.00021 0.00020 0.00027 0.00025 0.00024 0.00027 0.00024 0.00023 0.00004 0.00013 -0.00003 0.00006 -0.00001 0.00008 -0.00023 -0.00026 -0.00016 -0.00018 -0.00020 -0.00022 -0.00008 -0.00007 -0.00006 -0.00010 -0.00008 -0.00008 -0.00007 -0.00006 -0.00005 -0.00004 0.00002 0.00014 0.00018 0.00017 0.00007 0.00012 0.00011 -0.00001 -0.00002 0.00005 0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00009 0.00008 -0.00000 -0.00001 -0.00008 -0.00008 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.62944 3.55910 3.56264 3.54012 2.57890 2.57866 2.56772 2.76177 2.53805 2.50320 2.51181 2.56638 2.06378 2.06434 2.65358 2.65579 2.65509 2.65565 2.06851 2.06546 2.06892 2.63604 2.04964 2.63596 2.05070 2.63347 2.05107 2.63428 2.05062 2.61527 2.04742 2.61580 2.04751 2.61782 2.04752 2.61701 2.04758 2.03849 2.04008 1.85005 1.87159 1.92572 1.92324 1.94097 1.94850 2.12004 1.91061 2.24886 1.79488 1.79512 1.95195 1.91231 1.95850 1.87186 1.88650 1.87928 2.11332 2.10864 2.05867 2.11991 2.10559 2.05730 1.93422 1.94602 1.91934 1.89544 1.88490 1.88209 2.12091 2.10027 2.06200 2.12164 2.10373 2.05782 2.12159 2.09763 2.06395 2.12204 2.09733 2.06379 2.06017 2.12688 2.09614 2.06037 2.12649 2.09632 2.05959 2.12771 2.09589 2.06033 2.12684 2.09601 1.92476 2.14351 2.21491 2.06976 2.06798 2.14544 2.06926 2.06924 2.14469 1.99933 2.12612 2.15772 -0.83884 1.23431 -2.96231 -2.89321 -0.82006 1.26651 1.26440 -2.94564 -0.85907 1.71056 -1.35275 -2.55304 0.66683 -0.38276 2.83712 -0.49502 2.67685 -2.50102 0.67086 1.61623 -1.49508 -3.12107 -1.00742 1.07934 -1.07325 1.04040 3.12716 1.08269 -3.08685 -1.00008 3.06843 0.01115 -1.29498 2.89123 0.86944 1.74449 -0.35249 -2.37428 -0.01169 3.12865 -3.06092 0.07942 -0.00731 3.12933 0.00668 -3.13360 0.00063 -3.13592 -3.06619 0.07128 -0.00070 3.13676 3.06686 -0.07856 0.00116 3.13893 -3.11345 0.02883 -0.00133 3.14094 3.11247 -0.03694 0.00010 3.13387 0.00080 3.14023 -3.13675 0.00268 0.00127 -3.13905 -3.14098 0.00188 -0.00168 3.13902 -3.13952 0.00118 0.00112 3.13930 -3.13279 0.00539 3.14150 -0.00138 0.00202 -3.14085 -3.13923 0.00002 0.00111 3.14037 -3.14106 0.00181 0.00141 -3.13890 3.13806 -0.00120 -0.00018 -3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001345 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.082756e-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 1.9206 1.8834 1.8853 1.8734 1.3647 1.3646 1.3588 1.4615 1.3431 1.3246 1.3292 1.3581 1.0921 1.0924 1.4042 1.4054 1.405 1.4053 1.0946 1.093 1.0948 1.3949 1.0846 1.3949 1.0852 1.3936 1.0854 1.394 1.0851 1.3839 1.0834 1.3842 1.0835 1.3853 1.0835 1.3849 1.0835 1.0787 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 37 106.0029 107.2367 110.3326 110.1934 111.2077 111.6407 121.47 109.4701 128.8497 102.8387 102.8522 111.8386 109.5694 112.2126 107.2498 108.0875 107.6749 121.0838 120.8174 117.9529 121.4631 120.6404 117.8747 110.8233 111.4967 109.9705 108.6007 107.9974 107.8359 121.5191 120.3365 118.144 121.5611 120.5347 117.9042 121.5583 120.1853 118.256 121.5839 120.1684 118.2462 118.0393 121.861 120.0996 118.0505 121.8388 120.1106 118.0058 121.909 120.0852 118.0484 121.859 120.0923 110.2808 122.814 126.9052 118.5889 118.4866 122.9245 118.5598 118.5586 122.8814 114.5539 121.8175 123.6279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -48.0757 70.7083 -169.7393 -165.7843 -47.0002 72.5522 72.4295 -168.7865 -49.2341 98.0054 -77.5143 -146.2768 38.2035 -21.9301 162.5503 -28.3492 153.3872 -143.2889 38.4475 92.6142 -85.6494 -178.8192 -57.717 61.8453 -61.4869 59.6153 179.1776 62.0377 -176.8601 -57.2978 175.8105 0.6382 -74.2044 165.645 49.8053 99.9479 -20.2027 -136.0424 -0.6692 179.2594 -175.3808 4.5478 -0.4179 179.2978 0.3828 -179.5421 0.0351 -179.6747 -175.6846 4.0795 -0.0403 179.7239 175.7226 -4.4964 0.0661 179.8471 -178.386 1.6525 -0.0761 179.9624 178.3299 -2.1184 0.0055 179.5571 0.0459 179.9223 -179.7232 0.1532 0.0732 -179.8542 -179.9642 0.1084 -0.0961 179.8527 -179.8812 0.0676 0.0644 179.8687 -179.4956 0.3087 179.9946 -0.079 0.116 -179.9576 -179.8651 0.001 0.0637 179.9298 -179.9699 0.1036 0.0803 -179.8462 179.7976 -0.0685 -0.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0367843431 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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8.001394 2.474632 5.631706 4.960733 9.821421 0.000000 5.039140 2.592597 7.924291 5.734335 6.706816 6.019274 5.645651 3.432603 5.392244 6.507177 3.876709 6.415668 2.170767 5.170921 3.404778 7.127167 1.083501 6.019267 5.269910 2.144256 6.922506 6.802019 5.279640 6.709729 6.585298 6.730979 7.404851 4.960953 6.895476 2.480375 4.647878 4.282969 8.024293 0.000000 5.039026 7.984905 2.593651 7.642580 8.452216 9.404647 6.434746 5.379901 3.432801 5.874164 6.443549 3.876147 5.145738 2.170670 7.178179 3.404452 6.026370 1.083535 8.289899 6.964726 2.143974 9.432770 6.296502 6.808949 5.505067 6.883216 6.096575 6.928369 4.960848 4.582519 2.479742 8.095206 4.283018 6.223928 0.000000 4.021975 5.508930 8.777484 2.130201 3.233073 2.156939 2.854956 3.661215 5.211968 5.354415 4.143365 5.661272 3.674673 6.138057 4.594027 6.857109 4.171898 7.259745 1.078720 4.579835 7.539687 3.158367 2.552830 3.696825 6.159125 5.189926 5.895669 4.618453 5.336301 3.848949 6.199927 5.318353 7.423274 4.668576 8.069378 0.000000 5.306943 7.215443 11.205198 3.138195 2.104277 2.152601 4.488945 5.337522 7.122961 5.173218 4.861699 7.689070 6.286734 8.152241 5.450033 9.081378 6.764293 9.480016 3.144318 6.363958 9.855787 1.079563 5.199560 4.742686 5.990750 4.274504 5.583016 4.385747 7.194805 6.908424 8.050015 5.501774 9.659081 7.652508 10.311968 4.173268 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:.3017,-.7095,.6325;-3.3078,4.0105,-.365;6.0719,.5704,-.5659;-1.7493,-2.1482,-.6467;-2.3963,-2.7989,.3554;-3.8834,-1.9017,-1.086;-.2946,-2.0079,-.6509;-.7796,.8107,.3739;2.0982,-.3069,.2267;.1203,-1.3822,2.3715;-1.8975,1.0524,1.1887;2.9377,-1.2463,-.3953;-.5452,1.6868,-.6997;2.649,.9386,.5733;-2.7553,2.1262,.9501;4.2762,-.9624,-.6665;-1.3878,2.7665,-.9574;3.984,1.2443,.3135;-2.6496,-1.6145,-1.4884;-2.4759,2.9565,-.1213;4.7646,.2807,-.303;-3.6719,-2.6262,.043;-.0027,-1.6911,-1.6545;.1417,-2.9937,-.4743;.4385,-.6404,3.1109;-.9132,-1.6664,2.5852;.7453,-2.2726,2.495;-2.1174,.398,2.0252;2.5575,-2.2218,-.6807;.3097,1.5353,-1.351;2.0322,1.6943,1.0487;-3.6199,2.3172,1.5744;4.9271,-1.6826,-1.148;-1.2111,3.4468,-1.782;4.4128,2.2039,.5769;-2.3688,-1.0393,-2.3567;-4.4665,-3.0392,.6459; 0.3560149 0.1679471 0.1286543 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= 597 596 596 597 597 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= 1.14D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.01D-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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 1.44419331e+00 -4.99267803e-01 2.20316599e-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 -0.001567785 -0.001102453 0.002576546 0.014704516 -0.001966001 -0.005930565 -0.008281069 -0.013926752 0.000716561 -0.008847399 -0.008286117 -0.003897248 -0.001012896 0.006966688 0.017644335 0.009564050 0.006908734 -0.010161999 -0.005912352 -0.005145117 0.001236065 -0.003710549 0.000612159 0.001582517 0.002089613 0.003536418 -0.000170659 -0.000232289 0.001349543 0.001041313 -0.000095207 0.002951488 0.004563840 -0.003009194 0.004387354 -0.001464795 -0.003670586 -0.002906697 -0.002567207 0.005194108 -0.000478545 0.001376812 0.004087541 0.002514459 0.002206126 -0.005044393 -0.000075126 -0.001106170 0.000504325 -0.003082823 -0.004111765 0.002516920 -0.004259871 0.001417851 -0.004775931 -0.009770879 -0.013072851 -0.009720421 0.001282608 0.004018617 0.005482482 0.009271486 -0.000479087 0.010425910 0.013920714 0.004920108 0.000698446 -0.000926682 -0.000409013 -0.000401257 0.000756767 0.001329409 0.001227741 -0.001938346 0.000579073 0.001130935 0.001188649 -0.001009051 -0.002279954 -0.000138398 -0.000206395 -0.000324917 0.000723574 0.000702298 -0.000311304 0.001225352 -0.000380632 -0.000929414 -0.000506020 -0.000172189 0.001109757 0.000304431 -0.000100141 0.001522314 -0.000101761 -0.000512913 -0.000991416 -0.001365702 0.000064695 0.001409001 -0.000259679 -0.000700708 -0.000688338 -0.001490450 0.000091255 -0.000175883 -0.000537286 0.000126264 0.000314896 0.000364282 0.000259703 0.017644335 0.004744423 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.53166884566 -1272.53166933368 -0.000000488017 -1272.53166933104 0.000000002640 -1272.53166934038 -0.000000009338 -1272.53166934067 -0.000000000288 -1272.53166934076 -0.000000000087 -1272.53166934070 0.000000000053 -1272.53166934062 0.000000000079 -1272.53166934 8 1.268055563245e+03 -6.689752212474e+03 2.296917881356e+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) PT176293.500S 2021-07-29T10:09:38.000 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 1.362246 -0.193022 -0.196808 0.331561 -0.327647 -0.268366 -0.792215 0.910778 0.801407 -0.956464 -0.275235 -0.227151 -0.808715 -0.998672 -0.146957 0.150807 -0.173438 -0.091589 -0.038067 -0.321923 -0.438371 -0.060709 0.223788 0.227449 0.203822 0.199944 0.198587 0.170595 0.170960 0.179065 0.178588 0.165427 0.165840 0.165011 0.165915 0.176937 0.166620 -0.00000 -66.09487 -24.69696 -24.69599 -14.40711 -14.34232 -14.31143 -10.26653 -10.26559 -10.23838 -10.22134 -10.20204 -10.19033 -10.18918 -10.18842 -10.18801 -10.18618 -10.18599 -10.18517 -10.18456 -10.17361 -10.17134 -10.14561 -5.26811 -3.62657 -3.62629 -3.62547 -1.23300 -1.23196 -1.08632 -0.90885 -0.87125 -0.86894 -0.84567 -0.76529 -0.76380 -0.76177 -0.75029 -0.72211 -0.69190 -0.63284 -0.63222 -0.62878 -0.62192 -0.61359 -0.59961 -0.55533 -0.55275 -0.53928 -0.51985 -0.49854 -0.49589 -0.48590 -0.47747 -0.47660 -0.47606 -0.46021 -0.45048 -0.44479 -0.43717 -0.43593 -0.43436 -0.42336 -0.41434 -0.41175 -0.41046 -0.40194 -0.39517 -0.37400 -0.37266 -0.35493 -0.35267 -0.35073 -0.33635 -0.31568 -0.31514 -0.29239 -0.29002 -0.27240 -0.26946 -0.26675 -0.26113 -0.25307 -0.03316 -0.02907 -0.02627 -0.02302 -0.00810 -0.00087 0.01333 0.01467 0.01702 0.02632 0.02725 0.02977 0.03474 0.03724 0.04283 0.04739 0.05171 0.05482 0.05587 0.06339 0.06528 0.06951 0.07137 0.07375 0.07707 0.08702 0.08964 0.09287 0.09350 0.09470 0.10144 0.10457 0.10647 0.10969 0.11189 0.11529 0.11701 0.12199 0.12637 0.12724 0.13215 0.13464 0.13578 0.13894 0.14335 0.14485 0.15083 0.15126 0.15479 0.15724 0.16101 0.16360 0.16432 0.17083 0.17446 0.17508 0.17728 0.17851 0.18697 0.18930 0.19012 0.19535 0.19683 0.19860 0.20231 0.20590 0.20777 0.21056 0.21113 0.21583 0.21794 0.21991 0.22072 0.22343 0.22621 0.22789 0.23345 0.23517 0.23816 0.24002 0.24215 0.24549 0.24680 0.24971 0.25124 0.25502 0.26058 0.26469 0.26694 0.26924 0.27195 0.27521 0.27838 0.27901 0.28308 0.28585 0.29010 0.29541 0.29926 0.30450 0.30782 0.31353 0.31510 0.32255 0.32632 0.33268 0.33524 0.34089 0.34310 0.34740 0.35112 0.35485 0.35602 0.36111 0.36555 0.36727 0.37298 0.37829 0.38225 0.39013 0.39631 0.39891 0.40058 0.40580 0.40940 0.41681 0.43429 0.44192 0.44603 0.46116 0.46418 0.46545 0.47698 0.48764 0.49582 0.51075 0.51584 0.53503 0.54162 0.54718 0.55282 0.55764 0.56113 0.56779 0.57415 0.57901 0.58333 0.58595 0.59211 0.60055 0.60566 0.60961 0.61707 0.62591 0.62851 0.64228 0.64477 0.64759 0.65195 0.65637 0.66576 0.66905 0.67571 0.68001 0.68587 0.68956 0.69411 0.69797 0.70470 0.70708 0.71055 0.71666 0.71851 0.72703 0.73217 0.73408 0.74184 0.74876 0.75248 0.76436 0.76973 0.77122 0.77763 0.78006 0.79172 0.79416 0.80650 0.81164 0.81533 0.82719 0.83117 0.83712 0.84430 0.85420 0.85753 0.86227 0.86569 0.86895 0.87292 0.88106 0.88392 0.88965 0.89461 0.90471 0.90536 0.91223 0.91235 0.91617 0.92762 0.92996 0.94717 0.94731 0.94847 0.97113 0.97181 0.99620 1.00464 1.00740 1.01149 1.01533 1.02475 1.03200 1.04196 1.04654 1.06011 1.06480 1.07829 1.08267 1.08515 1.09342 1.09877 1.11486 1.12487 1.13532 1.14312 1.14544 1.16433 1.17957 1.18795 1.19600 1.21742 1.23638 1.26288 1.26908 1.28962 1.30029 1.30325 1.31976 1.33989 1.34967 1.35360 1.38162 1.38952 1.39783 1.41323 1.43028 1.44315 1.44611 1.45257 1.46752 1.48406 1.50224 1.50730 1.51450 1.51901 1.52342 1.53424 1.53895 1.54239 1.55544 1.55988 1.56874 1.56971 1.58456 1.58814 1.60509 1.61096 1.61213 1.61649 1.62373 1.64120 1.64595 1.66097 1.66788 1.67278 1.68194 1.68350 1.69629 1.69774 1.71994 1.73151 1.74016 1.74951 1.75319 1.76585 1.77125 1.77711 1.78032 1.78506 1.78954 1.79767 1.82068 1.82459 1.84380 1.85793 1.87312 1.87935 1.89508 1.89820 1.90102 1.90701 1.91690 1.91793 1.92388 1.94212 1.95648 1.95937 1.96297 1.97071 1.97831 1.98546 1.99718 2.00555 2.02573 2.03769 2.04892 2.05789 2.07375 2.07595 2.07985 2.08938 2.10262 2.10608 2.13098 2.14206 2.16011 2.18619 2.20363 2.21661 2.22408 2.24658 2.25866 2.28666 2.30069 2.31162 2.31437 2.32326 2.33109 2.34107 2.34719 2.36887 2.38295 2.40823 2.41575 2.42698 2.44862 2.45565 2.47079 2.51332 2.52202 2.53689 2.57017 2.57907 2.58810 2.60381 2.60856 2.61625 2.61900 2.63123 2.64940 2.65415 2.67621 2.68127 2.69324 2.70214 2.70353 2.71417 2.71734 2.72536 2.72900 2.73668 2.74903 2.74984 2.75842 2.77821 2.78459 2.78920 2.80661 2.80981 2.81484 2.82192 2.83312 2.83629 2.84261 2.85891 2.86910 2.89609 2.90756 2.92067 2.92443 2.94253 2.94535 2.94992 2.96861 2.97888 2.99581 3.04040 3.05653 3.06311 3.08556 3.10006 3.11207 3.14214 3.17327 3.18149 3.19973 3.21979 3.27842 3.30008 3.34421 3.34773 3.39454 3.42428 3.45302 3.49539 3.50612 3.51967 3.56493 3.59385 3.60097 3.64855 3.67190 3.67789 3.68237 3.77289 3.78102 3.78215 3.78301 3.79823 3.80219 3.82159 3.82672 3.86066 3.86930 3.89081 3.94295 3.96722 3.96857 3.98413 3.99423 4.01208 4.10340 4.10706 4.14797 4.15097 4.16195 4.16812 4.17432 4.46760 4.64067 4.80104 4.82577 4.83090 4.85878 4.86465 5.05556 5.44254 5.94538 6.32000 6.33404 6.43490 6.43744 6.71454 6.71610 11.60513 11.62600 11.69469 23.56116 23.58424 23.87961 23.90942 23.91728 23.93932 23.95490 23.95748 23.96916 23.99393 24.04299 24.04774 24.08973 24.09387 24.17505 24.17857 35.47027 35.53614 35.67752 66.78950 66.79452 141.42461 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 1.428649 -0.205499 -0.209509 0.257382 -0.261343 -0.254234 -0.950835 0.912318 0.741298 -0.938851 -0.354828 -0.194206 -0.712238 -0.937153 -0.159282 0.121062 -0.179281 -0.100576 -0.071666 -0.283789 -0.427988 -0.034673 0.231743 0.229556 0.205823 0.200075 0.201668 0.173691 0.173581 0.183665 0.181557 0.168988 0.169314 0.169082 0.169251 0.185195 0.172057 -0.00000 1.41824374e+00 -2.61707034e-01 4.05399477e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6048 -0.6652 0.0103 3.6657 -170.3383 -141.3417 -129.2146 -4.6196 -8.8084 3.1587 -23.3735 5.6232 17.7503 -4.6196 -8.8084 3.1587 -19.7566 0.0193 -16.9459 76.6191 -13.7482 61.6943 -2.1171 16.8373 -9.7606 19.1783 -7860.6471 -3197.8257 -856.0995 -164.5689 -235.8314 64.5245 0.4032 -26.0703 -9.8668 -1660.4644 -1276.3406 -630.6664 11.0357 -56.6867 -53.8355 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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 -1272.5316693 2.087E-9 3.169E-6 1.1204997,-8.6787801,7.5582804,-7.9993728,10.307868,8.3613941 C01 [X(C16H15F2N3Si1)] -1.1254699 -0.8116879 0.392941 0.000002746 0.000004097 0.000003908 -0.000001617 0.000001902 -0.000008658 0.000002163 -0.000002540 0.000005163 -0.000004972 0.000001486 0.000000820 0.000001282 -0.000004468 -0.000003991 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-0.000007149 0.000001294 -0.000001526 0.000007552 -0.000003948 0.000001113 -0.000004801 0.000004277 -0.000000091 0.000001481 -0.000005603 0.000000601 -0.000000877 -0.000002518 0.000000733 -0.000000758 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:-.6018,.423,.7472;4.941,-.4846,-1.4335;-3.7757,-4.6965,1.043;-.5585,2.6703,-.9441;-.3713,3.7288,-.113;.9329,3.9288,-1.9442;-1.4225,1.5517,-.5723;1.1437,.0832,.1266;-1.5944,-1.1787,.8075;-.574,1.2816,2.4119;2.239,.8218,.6025;-2.9612,-1.2071,.4835;1.3749,-.8539,-.895;-.9909,-2.3803,1.2159;3.5216,.6393,.0856;-3.7053,-2.3845,.5593;2.6474,-1.0541,-1.4267;-1.7145,-3.5688,1.3007;.2312,2.8027,-2.0224;3.6908,-.297,-.9195;-3.0584,-3.5381,.9677;.5271,4.4559,-.7601;-1.6136,.9746,-1.4796;-2.3769,1.9592,-.2312;-.0889,.6534,3.1657;-.045,2.2367,2.3612;-1.597,1.4823,2.7463;2.1036,1.5584,1.3871;-3.4708,-.304,.1636;.5548,-1.4463,-1.288;.0643,-2.4024,1.4681;4.3704,1.207,.4477;-4.7589,-2.412,.3083;2.8326,-1.7765,-2.2126;-1.2533,-4.4982,1.6131;.2625,2.0738,-2.8171;.8928,5.392,-.3658; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF3 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:-.6018,.423,.7472;4.941,-.4846,-1.4335;-3.7757,-4.6965,1.043;-.5585,2.6703,-.9441;-.3713,3.7288,-.113;.9329,3.9288,-1.9442;-1.4225,1.5517,-.5723;1.1437,.0832,.1266;-1.5944,-1.1787,.8075;-.574,1.2816,2.4119;2.239,.8218,.6025;-2.9612,-1.2071,.4835;1.3749,-.8539,-.895;-.9909,-2.3803,1.2159;3.5216,.6393,.0856;-3.7053,-2.3845,.5593;2.6474,-1.0541,-1.4267;-1.7145,-3.5688,1.3007;.2312,2.8027,-2.0224;3.6908,-.297,-.9195;-3.0584,-3.5381,.9677;.5271,4.4559,-.7601;-1.6136,.9746,-1.4796;-2.3769,1.9592,-.2312;-.0889,.6534,3.1657;-.045,2.2367,2.3612;-1.597,1.4823,2.7463;2.1036,1.5584,1.3871;-3.4708,-.304,.1636;.5548,-1.4463,-1.288;.0643,-2.4024,1.4681;4.3704,1.207,.4477;-4.7589,-2.412,.3083;2.8326,-1.7765,-2.2126;-1.2533,-4.4982,1.6131;.2625,2.0738,-2.8171;.8928,5.392,-.3658; Optimization flusilazole CONF3 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/CONF3/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 1.9206 1.8834 1.8853 1.8734 1.3647 1.3646 1.3588 1.4615 1.3431 1.3246 1.3292 1.3581 1.0921 1.0924 1.4042 1.4054 1.405 1.4053 1.0946 1.093 1.0948 1.3949 1.0846 1.3949 1.0852 1.3936 1.0854 1.394 1.0851 1.3839 1.0834 1.3842 1.0835 1.3853 1.0835 1.3849 1.0835 1.0787 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 37 106.0029 107.2367 110.3326 110.1934 111.2077 111.6407 121.47 109.4701 128.8497 102.8387 102.8522 111.8386 109.5694 112.2126 107.2498 108.0875 107.6749 121.0838 120.8174 117.9529 121.4631 120.6404 117.8747 110.8233 111.4967 109.9705 108.6007 107.9974 107.8359 121.5191 120.3365 118.144 121.5611 120.5347 117.9042 121.5583 120.1853 118.256 121.5839 120.1684 118.2462 118.0393 121.861 120.0996 118.0505 121.8388 120.1106 118.0058 121.909 120.0852 118.0484 121.859 120.0923 110.2808 122.814 126.9052 118.5889 118.4866 122.9245 118.5598 118.5586 122.8814 114.5539 121.8175 123.6279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -48.0757 70.7083 -169.7393 -165.7843 -47.0002 72.5522 72.4295 -168.7865 -49.2341 98.0054 -77.5143 -146.2768 38.2035 -21.9301 162.5503 -28.3492 153.3872 -143.2889 38.4475 92.6142 -85.6494 -178.8192 -57.717 61.8453 -61.4869 59.6153 179.1776 62.0377 -176.8601 -57.2978 175.8105 0.6382 -74.2044 165.645 49.8053 99.9479 -20.2027 -136.0424 -0.6692 179.2594 -175.3808 4.5478 -0.4179 179.2978 0.3828 -179.5421 0.0351 -179.6747 -175.6846 4.0795 -0.0403 179.7239 175.7226 -4.4964 0.0661 179.8471 -178.386 1.6525 -0.0761 179.9624 178.3299 -2.1184 0.0055 179.5571 0.0459 179.9223 -179.7232 0.1532 0.0732 -179.8542 -179.9642 0.1084 -0.0961 179.8527 -179.8812 0.0676 0.0644 179.8687 -179.4956 0.3087 179.9946 -0.079 0.116 -179.9576 -179.8651 0.001 0.0637 179.9298 -179.9699 0.1036 0.0803 -179.8462 179.7976 -0.0685 -0.0103 -179.8764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00113 0.00137 0.00255 0.00326 0.00902 0.00958 0.01052 0.01697 0.01707 0.01745 0.01748 0.02048 0.02063 0.02223 0.02234 0.02346 0.02499 0.02530 0.02588 0.02703 0.02830 0.02885 0.02900 0.02935 0.03329 0.03331 0.03378 0.03599 0.03780 0.03853 0.03977 0.04436 0.05747 0.06741 0.07314 0.07772 0.08287 0.10194 0.10368 0.10373 0.10768 0.10862 0.10880 0.10963 0.11192 0.11413 0.11717 0.12038 0.12218 0.12428 0.12866 0.12947 0.15155 0.15475 0.17116 0.17323 0.17414 0.17482 0.17582 0.17953 0.17999 0.19156 0.19833 0.20922 0.21676 0.21760 0.22224 0.23333 0.25604 0.28620 0.28891 0.31499 0.33232 0.33471 0.33675 0.34076 0.34191 0.34217 0.34382 0.35213 0.35270 0.35507 0.35602 0.35957 0.35962 0.36264 0.36270 0.36732 0.36835 0.37259 0.40326 0.40420 0.40630 0.41565 0.41878 0.44678 0.46233 0.46301 0.46331 0.46480 0.49451 0.50761 0.50824 0.55234 Angle between quadratic step and forces= 73.22 degrees. 1 2 0.00053334 0.00000011 0.00000007 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 3.62943 3.55910 3.56262 3.54013 2.57890 2.57865 2.56772 2.76178 2.53805 2.50320 2.51180 2.56638 2.06378 2.06434 2.65358 2.65579 2.65509 2.65565 2.06850 2.06547 2.06892 2.63604 2.04964 2.63596 2.05070 2.63347 2.05107 2.63428 2.05062 2.61527 2.04742 2.61580 2.04751 2.61782 2.04752 2.61701 2.04758 2.03849 2.04008 1.85010 1.87163 1.92567 1.92324 1.94094 1.94850 2.12005 1.91061 2.24885 1.79487 1.79511 1.95195 1.91235 1.95848 1.87186 1.88648 1.87928 2.11331 2.10866 2.05867 2.11993 2.10557 2.05730 1.93423 1.94599 1.91935 1.89544 1.88491 1.88209 2.12091 2.10027 2.06200 2.12164 2.10373 2.05782 2.12159 2.09763 2.06396 2.12204 2.09733 2.06379 2.06017 2.12688 2.09613 2.06037 2.12649 2.09633 2.05959 2.12771 2.09588 2.06033 2.12684 2.09601 1.92476 2.14351 2.21491 2.06977 2.06798 2.14544 2.06926 2.06924 2.14468 1.99934 2.12612 2.15771 -0.83908 1.23409 -2.96251 -2.89348 -0.82031 1.26627 1.26413 -2.94588 -0.85930 1.71052 -1.35288 -2.55301 0.66678 -0.38275 2.83704 -0.49479 2.67711 -2.50086 0.67104 1.61642 -1.49486 -3.12098 -1.00735 1.07940 -1.07315 1.04048 3.12724 1.08276 -3.08679 -1.00003 3.06847 0.01114 -1.29511 2.89105 0.86927 1.74442 -0.35260 -2.37439 -0.01168 3.12867 -3.06097 0.07937 -0.00729 3.12934 0.00668 -3.13360 0.00061 -3.13592 -3.06627 0.07120 -0.00070 3.13677 3.06694 -0.07848 0.00115 3.13892 -3.11342 0.02884 -0.00133 3.14094 3.11244 -0.03697 0.00010 3.13386 0.00080 3.14024 -3.13676 0.00267 0.00128 -3.13905 -3.14097 0.00189 -0.00168 3.13902 -3.13952 0.00118 0.00112 3.13930 -3.13279 0.00539 3.14150 -0.00138 0.00202 -3.14085 -3.13924 0.00002 0.00111 3.14037 -3.14107 0.00181 0.00140 -3.13891 3.13806 -0.00120 -0.00018 -3.13943 -0.00000 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3.13675 3.06679 -0.07862 0.00117 3.13895 -3.11347 0.02881 -0.00133 3.14095 3.11250 -0.03690 0.00010 3.13389 0.00080 3.14023 -3.13675 0.00268 0.00127 -3.13904 -3.14099 0.00187 -0.00169 3.13901 -3.13954 0.00117 0.00112 3.13931 -3.13281 0.00538 3.14150 -0.00138 0.00203 -3.14084 -3.13923 0.00003 0.00112 3.14037 -3.14106 0.00181 0.00141 -3.13891 3.13805 -0.00120 -0.00020 -3.13945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002449 0.000533 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.387925e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1852.2845825589 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 -0.0363782216 PCM SMD-Coulomb. 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2.143562 8.732214 4.955659 5.007212 6.274631 6.931523 5.577342 8.001394 2.474632 5.631706 4.960733 9.821421 0.000000 5.039140 2.592597 7.924291 5.734335 6.706816 6.019274 5.645651 3.432603 5.392244 6.507177 3.876709 6.415668 2.170767 5.170921 3.404778 7.127167 1.083501 6.019267 5.269910 2.144256 6.922506 6.802019 5.279640 6.709729 6.585298 6.730979 7.404851 4.960953 6.895476 2.480375 4.647878 4.282969 8.024293 0.000000 5.039026 7.984905 2.593651 7.642580 8.452216 9.404647 6.434746 5.379901 3.432801 5.874164 6.443549 3.876147 5.145738 2.170670 7.178179 3.404452 6.026370 1.083535 8.289899 6.964726 2.143974 9.432770 6.296502 6.808949 5.505067 6.883216 6.096575 6.928369 4.960848 4.582519 2.479742 8.095206 4.283018 6.223928 0.000000 4.021975 5.508930 8.777484 2.130201 3.233073 2.156939 2.854956 3.661215 5.211968 5.354415 4.143365 5.661272 3.674673 6.138057 4.594027 6.857109 4.171898 7.259745 1.078720 4.579835 7.539687 3.158367 2.552830 3.696825 6.159125 5.189926 5.895669 4.618453 5.336301 3.848949 6.199927 5.318353 7.423274 4.668576 8.069378 0.000000 5.306943 7.215443 11.205198 3.138195 2.104277 2.152601 4.488945 5.337522 7.122961 5.173218 4.861699 7.689070 6.286734 8.152241 5.450033 9.081378 6.764293 9.480016 3.144318 6.363958 9.855787 1.079563 5.199560 4.742686 5.990750 4.274504 5.583016 4.385747 7.194805 6.908424 8.050015 5.501774 9.659081 7.652508 10.311968 4.173268 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:.3017,-.7095,.6325;-3.3078,4.0105,-.365;6.0719,.5704,-.5659;-1.7493,-2.1482,-.6467;-2.3963,-2.7989,.3554;-3.8834,-1.9017,-1.086;-.2946,-2.0079,-.6509;-.7796,.8107,.3739;2.0982,-.3069,.2267;.1203,-1.3822,2.3715;-1.8975,1.0524,1.1887;2.9377,-1.2463,-.3953;-.5452,1.6868,-.6997;2.649,.9386,.5733;-2.7553,2.1262,.9501;4.2762,-.9624,-.6665;-1.3878,2.7665,-.9574;3.984,1.2443,.3135;-2.6496,-1.6145,-1.4884;-2.4759,2.9565,-.1213;4.7646,.2807,-.303;-3.6719,-2.6262,.043;-.0027,-1.6911,-1.6545;.1417,-2.9937,-.4743;.4385,-.6404,3.1109;-.9132,-1.6664,2.5852;.7453,-2.2726,2.495;-2.1174,.398,2.0252;2.5575,-2.2218,-.6807;.3097,1.5353,-1.351;2.0322,1.6943,1.0487;-3.6199,2.3172,1.5744;4.9271,-1.6826,-1.148;-1.2111,3.4468,-1.782;4.4128,2.2039,.5769;-2.3688,-1.0393,-2.3567;-4.4665,-3.0392,.6459; 0.3560149 0.1679471 0.1286543 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= 1.14D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.01D-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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53166934069 -1272.53166934 1 1.268055562216e+03 -6.689752212751e+03 2.296917882661e+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= 2.79D+02 5.91D+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= 5.59D+01 8.92D-01. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 4.26D-01 5.54D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.01D-03 2.86D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.69D-06 1.37D-04. 105 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 8.50D-09 6.02D-06. 40 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.37D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.03D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 703 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.813 -11.954 299.202 -29.101 -15.601 257.276 393.569 -17.359 341.040 -37.069 -20.131 302.388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82937.500S 2021-07-29T11:36:08.000 -66.09487 -24.69696 -24.69599 -14.40711 -14.34232 -14.31143 -10.26653 -10.26559 -10.23838 -10.22134 -10.20204 -10.19033 -10.18918 -10.18842 -10.18801 -10.18618 -10.18599 -10.18517 -10.18456 -10.17361 -10.17134 -10.14561 -5.26811 -3.62657 -3.62629 -3.62547 -1.23300 -1.23196 -1.08632 -0.90885 -0.87125 -0.86894 -0.84567 -0.76529 -0.76380 -0.76177 -0.75029 -0.72211 -0.69190 -0.63284 -0.63222 -0.62878 -0.62192 -0.61359 -0.59961 -0.55533 -0.55275 -0.53928 -0.51985 -0.49854 -0.49589 -0.48590 -0.47747 -0.47660 -0.47606 -0.46021 -0.45048 -0.44479 -0.43717 -0.43593 -0.43436 -0.42336 -0.41434 -0.41175 -0.41046 -0.40194 -0.39517 -0.37400 -0.37266 -0.35493 -0.35267 -0.35073 -0.33635 -0.31568 -0.31514 -0.29239 -0.29002 -0.27240 -0.26946 -0.26675 -0.26113 -0.25307 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1.34967 1.35360 1.38162 1.38952 1.39783 1.41323 1.43028 1.44315 1.44611 1.45257 1.46752 1.48406 1.50224 1.50730 1.51450 1.51901 1.52342 1.53424 1.53895 1.54239 1.55544 1.55988 1.56874 1.56971 1.58456 1.58814 1.60509 1.61096 1.61213 1.61649 1.62373 1.64120 1.64595 1.66097 1.66788 1.67278 1.68194 1.68350 1.69629 1.69774 1.71994 1.73151 1.74016 1.74951 1.75319 1.76585 1.77125 1.77711 1.78032 1.78506 1.78954 1.79767 1.82068 1.82459 1.84380 1.85793 1.87312 1.87935 1.89508 1.89820 1.90102 1.90701 1.91690 1.91793 1.92388 1.94212 1.95648 1.95937 1.96297 1.97071 1.97831 1.98546 1.99718 2.00555 2.02573 2.03769 2.04892 2.05789 2.07375 2.07595 2.07985 2.08938 2.10262 2.10608 2.13098 2.14206 2.16011 2.18619 2.20363 2.21661 2.22408 2.24658 2.25866 2.28666 2.30069 2.31162 2.31437 2.32326 2.33109 2.34107 2.34719 2.36887 2.38295 2.40823 2.41575 2.42698 2.44862 2.45565 2.47079 2.51332 2.52202 2.53689 2.57017 2.57907 2.58810 2.60381 2.60856 2.61625 2.61900 2.63123 2.64940 2.65415 2.67621 2.68127 2.69324 2.70214 2.70353 2.71417 2.71734 2.72536 2.72900 2.73668 2.74903 2.74984 2.75842 2.77821 2.78459 2.78920 2.80661 2.80981 2.81484 2.82192 2.83312 2.83629 2.84261 2.85891 2.86910 2.89609 2.90756 2.92067 2.92443 2.94253 2.94535 2.94992 2.96861 2.97888 2.99581 3.04040 3.05653 3.06311 3.08556 3.10006 3.11207 3.14214 3.17327 3.18149 3.19973 3.21979 3.27842 3.30008 3.34421 3.34773 3.39454 3.42428 3.45302 3.49539 3.50612 3.51967 3.56493 3.59385 3.60097 3.64855 3.67190 3.67789 3.68237 3.77289 3.78102 3.78215 3.78301 3.79823 3.80219 3.82159 3.82672 3.86066 3.86930 3.89081 3.94295 3.96722 3.96857 3.98413 3.99423 4.01208 4.10340 4.10706 4.14797 4.15097 4.16195 4.16812 4.17432 4.46760 4.64067 4.80104 4.82577 4.83090 4.85878 4.86465 5.05556 5.44254 5.94538 6.32000 6.33404 6.43490 6.43744 6.71454 6.71610 11.60513 11.62600 11.69469 23.56116 23.58424 23.87961 23.90942 23.91728 23.93932 23.95490 23.95748 23.96916 23.99393 24.04299 24.04774 24.08973 24.09387 24.17505 24.17857 35.47027 35.53614 35.67752 66.78950 66.79452 141.42461 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 1.428649 -0.205499 -0.209509 0.257382 -0.261343 -0.254234 -0.950835 0.912318 0.741298 -0.938850 -0.354828 -0.194206 -0.712238 -0.937153 -0.159282 0.121062 -0.179281 -0.100576 -0.071666 -0.283789 -0.427988 -0.034673 0.231743 0.229556 0.205823 0.200075 0.201668 0.173691 0.173581 0.183665 0.181557 0.168988 0.169314 0.169082 0.169251 0.185195 0.172057 -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 1.428649 -0.205499 -0.209509 0.257382 -0.261343 -0.254234 -0.489536 0.912318 0.741298 -0.331285 -0.181137 -0.020625 -0.528573 -0.755596 0.009706 0.290375 -0.010199 0.068675 0.113529 -0.283789 -0.427988 0.137384 0.00000 1.41824322e+00 -2.61707028e-01 4.05439125e-03 3.59813428e+02 -1.19537231e+01 2.99202160e+02 -2.91009109e+01 -1.56005028e+01 2.57276142e+02 -8.6388 -4.9432 0.0010 0.0012 0.0015 10.6152 17.5445 24.7116 30.3441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1731 24.5025 30.1839 39.2522 44.2199 50.4377 80.1811 99.1317 125.2085 149.6162 154.3148 167.7279 182.7320 217.1096 225.6431 276.6873 304.5784 351.3700 362.1460 381.3929 412.6481 415.0889 416.0539 419.3443 432.3901 523.0618 525.8622 591.2781 628.5389 639.4205 641.8967 652.9017 677.8278 690.5996 704.3626 716.4314 725.9065 729.9535 778.8429 804.9585 822.3445 829.4216 835.6563 837.0165 842.2044 844.6725 846.5641 872.5485 893.9320 947.9559 966.8690 967.8740 990.7367 991.7755 1027.0512 1029.4520 1030.4815 1115.0089 1116.5833 1120.3099 1122.6294 1145.3599 1151.6871 1174.6367 1177.0037 1219.2781 1224.0246 1231.9246 1266.1165 1278.9560 1287.7944 1298.5861 1305.4131 1319.7246 1329.7209 1333.8752 1375.6371 1407.9681 1411.5802 1443.0463 1450.4317 1460.0803 1478.4645 1520.9159 1522.7709 1526.9863 1618.9891 1619.0658 1619.7303 1620.7391 3022.6068 3062.5832 3093.1919 3107.6870 3116.5832 3162.4832 3164.0820 3165.7590 3171.2615 3195.6164 3196.0275 3196.9175 3197.2663 3245.2425 3259.9521 6.1418 4.2590 6.7381 5.3566 6.3866 5.0066 4.3400 5.7776 4.3092 3.1510 1.5445 3.1979 2.8364 6.8106 5.7166 6.4291 7.2150 4.4070 2.7884 5.7346 3.5880 4.2838 3.2632 4.8053 6.6337 2.6515 2.7139 6.2378 6.1778 6.8947 7.0417 4.8341 3.4750 3.3814 3.0256 2.8527 3.3916 4.2080 2.5238 1.6491 4.7542 4.4174 1.2516 1.2494 1.6364 1.6317 1.7222 1.4517 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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:-.6018,.423,.7472;4.941,-.4846,-1.4335;-3.7757,-4.6965,1.043;-.5585,2.6703,-.9441;-.3713,3.7288,-.113;.9329,3.9288,-1.9442;-1.4225,1.5517,-.5723;1.1437,.0832,.1266;-1.5944,-1.1787,.8075;-.574,1.2816,2.4119;2.239,.8218,.6025;-2.9612,-1.2071,.4835;1.3749,-.8539,-.895;-.9909,-2.3803,1.2159;3.5216,.6393,.0856;-3.7053,-2.3845,.5593;2.6474,-1.0541,-1.4267;-1.7145,-3.5688,1.3007;.2312,2.8027,-2.0224;3.6908,-.297,-.9195;-3.0584,-3.5381,.9677;.5271,4.4559,-.7601;-1.6136,.9746,-1.4796;-2.3769,1.9592,-.2312;-.0889,.6534,3.1657;-.045,2.2367,2.3612;-1.597,1.4823,2.7463;2.1036,1.5584,1.3871;-3.4708,-.304,.1636;.5548,-1.4463,-1.288;.0643,-2.4024,1.4681;4.3704,1.207,.4477;-4.7589,-2.412,.3083;2.8326,-1.7765,-2.2126;-1.2533,-4.4982,1.6131;.2625,2.0738,-2.8171;.8928,5.392,-.3658; Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF3/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 CONF3 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 1852.2845825589 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 -0.0363782216 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.025068 0.000000 6.030746 9.992665 0.000000 2.812999 6.359060 8.280605 0.000000 3.423659 6.907731 9.160317 1.358780 0.000000 4.678634 5.983672 10.270816 2.192759 2.257016 0.000000 1.920612 6.736646 6.869278 1.461473 2.460812 3.616672 0.000000 1.883397 4.144390 6.919881 3.276774 3.955129 4.372839 3.038157 0.000000 1.885258 6.943680 4.145887 4.353868 5.140694 6.328160 3.064116 3.090746 0.000000 1.873357 6.951389 6.918293 3.632053 3.522035 5.315432 3.114257 3.099896 3.109436 0.000000 2.872259 3.626725 8.174470 3.692535 3.971844 4.224311 3.913978 1.404217 4.328807 3.376095 0.000000 2.879818 8.163408 3.626640 4.779631 5.605892 6.887273 3.330650 4.317625 1.405014 3.951126 5.583213 0.000000 2.869550 3.625362 6.711952 4.019981 4.966013 4.916319 3.703578 1.405384 3.438114 4.392512 2.407703 4.563630 0.000000 2.868728 6.767589 3.626246 5.510154 6.282612 7.313863 4.341120 3.436813 1.405312 3.874813 4.589341 2.407335 3.518964 0.000000 4.181763 2.363303 9.090545 4.672570 4.973847 4.652151 5.070479 2.442477 5.477198 4.753811 1.394932 6.752362 2.792720 5.546042 0.000000 4.189106 9.074056 2.363081 6.141124 6.995685 8.224222 4.688876 5.457889 2.443641 5.165019 6.753971 1.394892 5.501458 2.792666 7.848285 0.000000 4.179058 2.363213 7.786070 4.937782 5.806362 5.294954 4.907575 2.442778 4.795811 5.528801 2.793454 5.926936 1.393570 4.688239 2.432776 6.787546 0.000000 4.180745 7.828371 2.363617 6.730674 7.553633 8.587905 5.460160 4.783752 2.443395 5.105112 5.949360 2.792845 4.662231 1.394000 6.826526 2.432151 5.726147 0.000000 3.745329 5.773668 9.038193 1.343080 2.206064 1.329190 2.530279 3.584215 5.214639 4.756605 3.852927 5.705141 3.993651 6.232480 4.466620 7.004831 4.589908 7.444748 0.000000 4.660730 1.364694 8.885686 5.182868 5.775616 5.149138 5.448314 2.779696 5.629643 5.637259 2.382454 6.858977 2.382024 5.551438 1.383940 7.825998 1.385290 6.697099 4.774215 0.000000 4.666215 8.892665 1.364564 6.960528 7.822799 8.953457 5.563668 5.610539 2.781325 5.611399 6.870537 2.382804 5.507176 2.382559 7.843806 1.384224 6.667815 1.384862 7.743875 7.721257 0.000000 4.450951 6.659139 10.272855 2.097817 1.324635 1.358072 3.502923 4.504133 6.221496 4.620643 4.241865 6.766393 5.378686 7.276207 4.924289 8.151385 5.941321 8.582980 2.100992 5.711737 8.930034 0.000000 2.507303 6.715240 6.572633 2.067657 3.316073 3.927808 1.092107 3.313174 3.141346 4.039660 4.381866 3.229441 3.551959 4.348497 5.378922 4.451507 4.719618 5.327567 2.653232 5.483388 5.333063 4.149645 0.000000 2.543309 7.808321 6.919413 2.078600 2.677322 4.215269 1.092401 4.005272 3.396746 3.270453 4.826505 3.298086 4.736062 4.779852 6.052736 4.610548 5.979382 5.774462 3.274480 6.510112 5.667656 3.866117 1.763654 0.000000 2.483051 6.909949 6.835230 4.602088 4.504138 6.154921 4.069197 3.328752 3.344313 1.094606 3.466577 4.348138 4.572082 3.717401 4.745880 5.394491 5.611846 4.893686 5.624801 5.646067 5.587326 5.500034 4.899670 4.298759 0.000000 2.490937 6.831188 7.982814 3.372945 2.907582 4.728141 3.312413 3.323263 4.059519 1.092997 3.211101 4.887729 4.708544 4.850113 4.522283 6.164412 5.694383 6.133188 4.428594 5.580185 6.661159 3.872272 4.336452 3.497916 1.776524 0.000000 2.471658 8.005297 6.769413 4.013630 3.837272 5.863996 3.323924 4.041242 3.292377 1.094826 4.443719 3.770149 5.248694 4.198707 5.830157 4.917256 6.470068 5.255170 5.275082 6.675676 5.522966 5.064533 4.256290 3.114687 1.771258 1.768143 0.000000 3.002998 4.492244 8.591204 3.709136 3.617399 4.252816 4.033941 2.164888 4.637126 2.880372 1.084622 5.840968 3.399692 5.011900 2.132966 7.069293 3.877870 6.393273 4.083947 3.358849 7.266144 3.935849 4.730353 4.780665 2.964737 2.454682 3.943096 0.000000 3.016691 8.564003 4.490038 4.307546 5.093805 6.461568 2.860225 4.630854 2.168170 3.995106 5.836251 1.085182 4.990414 3.401310 7.056230 2.130766 6.365892 3.877744 5.304223 7.243074 3.358043 6.284373 2.790001 2.544493 4.622455 4.798019 3.656811 6.003331 0.000000 2.995612 4.492750 5.894963 4.278287 5.386963 5.428165 3.661943 2.164962 3.013581 4.733405 3.399248 3.944293 1.085379 3.087296 3.877936 4.737186 2.133589 4.044295 4.324034 3.360253 4.745436 5.925770 3.255661 4.616167 4.965771 5.219270 5.429759 4.310824 4.429172 0.000000 2.991051 5.989918 4.493229 5.651517 6.346773 7.244514 4.691431 3.023705 2.164524 3.856252 3.984255 3.398867 3.114477 1.085144 4.807962 3.877620 4.107336 2.133676 6.269346 4.825434 3.360262 7.226064 4.786335 5.279340 3.499119 4.725624 4.414169 4.455772 4.313090 2.958226 0.000000 5.042496 2.593491 10.077897 5.326576 5.399710 4.994573 5.892080 3.431884 6.434217 5.320741 2.171459 7.718870 3.875927 6.496322 1.083446 8.838955 3.405043 7.782123 5.077447 2.143148 8.830223 5.175371 6.290988 6.822964 5.251548 4.921068 6.400690 2.478709 7.990512 4.960992 5.710637 0.000000 5.050860 10.041744 2.593339 6.711298 7.558957 8.813390 5.255302 6.410855 3.432862 5.965037 7.714553 2.171238 6.442004 3.875936 8.827636 1.083497 7.727080 3.404647 7.584577 8.796490 2.143562 8.732214 4.955659 5.007212 6.274631 6.931523 5.577342 8.001394 2.474632 5.631706 4.960733 9.821421 0.000000 5.039140 2.592597 7.924291 5.734335 6.706816 6.019274 5.645651 3.432603 5.392244 6.507177 3.876709 6.415668 2.170767 5.170921 3.404778 7.127167 1.083501 6.019267 5.269910 2.144256 6.922506 6.802019 5.279640 6.709729 6.585298 6.730979 7.404851 4.960953 6.895476 2.480375 4.647878 4.282969 8.024293 0.000000 5.039026 7.984905 2.593651 7.642580 8.452216 9.404647 6.434746 5.379901 3.432801 5.874164 6.443549 3.876147 5.145738 2.170670 7.178179 3.404452 6.026370 1.083535 8.289899 6.964726 2.143974 9.432770 6.296502 6.808949 5.505067 6.883216 6.096575 6.928369 4.960848 4.582519 2.479742 8.095206 4.283018 6.223928 0.000000 4.021975 5.508930 8.777484 2.130201 3.233073 2.156939 2.854956 3.661215 5.211968 5.354415 4.143365 5.661272 3.674673 6.138057 4.594027 6.857109 4.171898 7.259745 1.078720 4.579835 7.539687 3.158367 2.552830 3.696825 6.159125 5.189926 5.895669 4.618453 5.336301 3.848949 6.199927 5.318353 7.423274 4.668576 8.069378 0.000000 5.306943 7.215443 11.205198 3.138195 2.104277 2.152601 4.488945 5.337522 7.122961 5.173218 4.861699 7.689070 6.286734 8.152241 5.450033 9.081378 6.764293 9.480016 3.144318 6.363958 9.855787 1.079563 5.199560 4.742686 5.990750 4.274504 5.583016 4.385747 7.194805 6.908424 8.050015 5.501774 9.659081 7.652508 10.311968 4.173268 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:.3017,-.7095,.6325;-3.3078,4.0105,-.365;6.0719,.5704,-.5659;-1.7493,-2.1482,-.6467;-2.3963,-2.7989,.3554;-3.8834,-1.9017,-1.086;-.2946,-2.0079,-.6509;-.7796,.8107,.3739;2.0982,-.3069,.2267;.1203,-1.3822,2.3715;-1.8975,1.0524,1.1887;2.9377,-1.2463,-.3953;-.5452,1.6868,-.6997;2.649,.9386,.5733;-2.7553,2.1262,.9501;4.2762,-.9624,-.6665;-1.3878,2.7665,-.9574;3.984,1.2443,.3135;-2.6496,-1.6145,-1.4884;-2.4759,2.9565,-.1213;4.7646,.2807,-.303;-3.6719,-2.6262,.043;-.0027,-1.6911,-1.6545;.1417,-2.9937,-.4743;.4385,-.6404,3.1109;-.9132,-1.6664,2.5852;.7453,-2.2726,2.495;-2.1174,.398,2.0252;2.5575,-2.2218,-.6807;.3097,1.5353,-1.351;2.0322,1.6943,1.0487;-3.6199,2.3172,1.5744;4.9271,-1.6826,-1.148;-1.2111,3.4468,-1.782;4.4128,2.2039,.5769;-2.3688,-1.0393,-2.3567;-4.4665,-3.0392,.6459; 0.3560149 0.1679471 0.1286543 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= 1.14D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.01D-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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53166934067 -1272.53166934 1 1.268055563672e+03 -6.689752213387e+03 2.296917881840e+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. PT747.900S 2021-07-29T11:36:59.000 -66.09487 -24.69696 -24.69599 -14.40711 -14.34232 -14.31143 -10.26653 -10.26559 -10.23838 -10.22134 -10.20204 -10.19033 -10.18918 -10.18842 -10.18801 -10.18618 -10.18599 -10.18517 -10.18456 -10.17361 -10.17134 -10.14561 -5.26811 -3.62657 -3.62629 -3.62547 -1.23300 -1.23196 -1.08632 -0.90885 -0.87125 -0.86894 -0.84567 -0.76529 -0.76380 -0.76177 -0.75029 -0.72211 -0.69190 -0.63284 -0.63222 -0.62878 -0.62192 -0.61359 -0.59961 -0.55533 -0.55275 -0.53928 -0.51985 -0.49854 -0.49589 -0.48590 -0.47747 -0.47660 -0.47606 -0.46021 -0.45048 -0.44479 -0.43717 -0.43593 -0.43436 -0.42336 -0.41434 -0.41175 -0.41046 -0.40194 -0.39517 -0.37400 -0.37266 -0.35493 -0.35267 -0.35073 -0.33635 -0.31568 -0.31514 -0.29239 -0.29002 -0.27240 -0.26946 -0.26675 -0.26113 -0.25307 -0.03316 -0.02907 -0.02627 -0.02302 -0.00810 -0.00087 0.01333 0.01467 0.01702 0.02632 0.02725 0.02977 0.03474 0.03724 0.04283 0.04739 0.05171 0.05482 0.05587 0.06339 0.06528 0.06951 0.07137 0.07375 0.07707 0.08702 0.08964 0.09287 0.09350 0.09470 0.10144 0.10457 0.10647 0.10969 0.11189 0.11529 0.11701 0.12199 0.12637 0.12724 0.13215 0.13464 0.13578 0.13894 0.14335 0.14485 0.15083 0.15126 0.15479 0.15724 0.16101 0.16360 0.16432 0.17083 0.17446 0.17508 0.17728 0.17851 0.18697 0.18930 0.19012 0.19535 0.19683 0.19860 0.20231 0.20590 0.20777 0.21056 0.21113 0.21583 0.21794 0.21991 0.22072 0.22343 0.22621 0.22789 0.23345 0.23517 0.23816 0.24002 0.24215 0.24549 0.24680 0.24971 0.25124 0.25502 0.26058 0.26469 0.26694 0.26924 0.27195 0.27521 0.27838 0.27901 0.28308 0.28585 0.29010 0.29541 0.29926 0.30450 0.30782 0.31353 0.31510 0.32255 0.32632 0.33268 0.33524 0.34089 0.34310 0.34740 0.35112 0.35485 0.35602 0.36111 0.36555 0.36727 0.37298 0.37829 0.38225 0.39013 0.39631 0.39891 0.40058 0.40580 0.40940 0.41681 0.43429 0.44192 0.44603 0.46116 0.46418 0.46545 0.47698 0.48764 0.49582 0.51075 0.51584 0.53503 0.54162 0.54718 0.55282 0.55764 0.56113 0.56779 0.57415 0.57901 0.58333 0.58595 0.59211 0.60055 0.60566 0.60961 0.61707 0.62591 0.62851 0.64228 0.64477 0.64759 0.65195 0.65637 0.66576 0.66905 0.67571 0.68001 0.68587 0.68956 0.69411 0.69797 0.70470 0.70708 0.71055 0.71666 0.71851 0.72703 0.73217 0.73408 0.74184 0.74876 0.75248 0.76436 0.76973 0.77122 0.77763 0.78006 0.79172 0.79416 0.80650 0.81164 0.81533 0.82719 0.83117 0.83712 0.84430 0.85420 0.85753 0.86227 0.86569 0.86895 0.87292 0.88106 0.88392 0.88965 0.89461 0.90471 0.90536 0.91223 0.91235 0.91617 0.92762 0.92996 0.94717 0.94731 0.94847 0.97113 0.97181 0.99620 1.00464 1.00740 1.01149 1.01533 1.02475 1.03200 1.04196 1.04654 1.06011 1.06480 1.07829 1.08267 1.08515 1.09342 1.09877 1.11486 1.12487 1.13532 1.14312 1.14544 1.16433 1.17957 1.18795 1.19600 1.21742 1.23638 1.26288 1.26908 1.28962 1.30029 1.30325 1.31976 1.33989 1.34967 1.35360 1.38162 1.38952 1.39783 1.41323 1.43028 1.44315 1.44611 1.45257 1.46752 1.48406 1.50224 1.50730 1.51450 1.51901 1.52342 1.53424 1.53895 1.54239 1.55544 1.55988 1.56874 1.56971 1.58456 1.58814 1.60509 1.61096 1.61213 1.61649 1.62373 1.64120 1.64595 1.66097 1.66788 1.67278 1.68194 1.68350 1.69629 1.69774 1.71994 1.73151 1.74016 1.74951 1.75319 1.76585 1.77125 1.77711 1.78032 1.78506 1.78954 1.79767 1.82068 1.82459 1.84380 1.85793 1.87312 1.87935 1.89508 1.89820 1.90102 1.90701 1.91690 1.91793 1.92388 1.94212 1.95648 1.95937 1.96297 1.97071 1.97831 1.98546 1.99718 2.00555 2.02573 2.03769 2.04892 2.05789 2.07375 2.07595 2.07985 2.08938 2.10262 2.10608 2.13098 2.14206 2.16011 2.18619 2.20363 2.21661 2.22408 2.24658 2.25866 2.28666 2.30069 2.31162 2.31437 2.32326 2.33109 2.34107 2.34719 2.36887 2.38295 2.40823 2.41575 2.42698 2.44862 2.45565 2.47079 2.51332 2.52202 2.53689 2.57017 2.57907 2.58810 2.60381 2.60856 2.61625 2.61900 2.63123 2.64940 2.65415 2.67621 2.68127 2.69324 2.70214 2.70353 2.71417 2.71734 2.72536 2.72900 2.73668 2.74903 2.74984 2.75842 2.77821 2.78459 2.78920 2.80661 2.80981 2.81484 2.82192 2.83312 2.83629 2.84261 2.85891 2.86910 2.89609 2.90756 2.92067 2.92443 2.94253 2.94535 2.94992 2.96861 2.97888 2.99581 3.04040 3.05653 3.06311 3.08556 3.10006 3.11207 3.14214 3.17327 3.18149 3.19973 3.21979 3.27842 3.30008 3.34421 3.34773 3.39454 3.42428 3.45302 3.49539 3.50612 3.51967 3.56493 3.59385 3.60097 3.64855 3.67190 3.67789 3.68237 3.77289 3.78102 3.78215 3.78301 3.79823 3.80219 3.82159 3.82672 3.86066 3.86930 3.89081 3.94295 3.96722 3.96857 3.98413 3.99423 4.01208 4.10340 4.10706 4.14797 4.15097 4.16195 4.16812 4.17432 4.46760 4.64067 4.80104 4.82577 4.83090 4.85878 4.86465 5.05556 5.44254 5.94538 6.32000 6.33404 6.43490 6.43744 6.71454 6.71610 11.60513 11.62600 11.69469 23.56116 23.58424 23.87961 23.90942 23.91728 23.93932 23.95490 23.95748 23.96916 23.99393 24.04299 24.04774 24.08973 24.09387 24.17505 24.17857 35.47027 35.53614 35.67752 66.78950 66.79452 141.42461 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 1.428649 -0.205499 -0.209509 0.257382 -0.261343 -0.254234 -0.950835 0.912318 0.741298 -0.938851 -0.354828 -0.194206 -0.712238 -0.937153 -0.159282 0.121062 -0.179281 -0.100576 -0.071666 -0.283789 -0.427988 -0.034673 0.231743 0.229556 0.205823 0.200075 0.201668 0.173691 0.173581 0.183665 0.181557 0.168988 0.169314 0.169082 0.169251 0.185195 0.172057 -0.00000 3.6048 -0.6652 0.0103 3.6657 -170.3383 -141.3417 -129.2146 -4.6196 -8.8084 3.1587 -23.3735 5.6232 17.7503 -4.6196 -8.8084 3.1587 -19.7566 0.0193 -16.9459 76.6191 -13.7482 61.6943 -2.1171 16.8373 -9.7606 19.1783 -7860.6472 -3197.8257 -856.0995 -164.5689 -235.8314 64.5245 0.4032 -26.0703 -9.8668 -1660.4644 -1276.3406 -630.6664 11.0357 -56.6866 -53.8355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5316693 RMSD=3.143e-09 Dipole=-1.1254701,-0.8116881,0.3929408 Quadrupole=1.1204989,-8.6787816,7.5582826,-7.9993737,10.3078686,8.3613936 PG=C01 [X(C16H15F2N3Si1)] 0 -0.6017927515 0.4229611409 0.7471798916 0 4.9409927111 -0.4846233287 -1.4334768988 0 -3.7757012098 -4.6964824293 1.0429801795 0 -0.5585186269 2.6703030527 -0.9441347388 0 -0.37127652 3.7287826545 -0.1129635053 0 0.9328752159 3.9288253465 -1.9441632738 0 -1.4224990966 1.5517376241 -0.5723101323 0 1.1436590167 0.0831517044 0.1266060766 0 -1.5943655566 -1.1787125379 0.8075117118 0 -0.5739900577 1.2816281214 2.411927297 0 2.2389544632 0.8218385215 0.6025197983 0 -2.9612027357 -1.2070650217 0.4834508255 0 1.37491077 -0.8538539947 -0.8949840678 0 -0.9908825701 -2.380336142 1.2159362576 0 3.5216274705 0.6392778905 0.085552219 0 -3.7052590394 -2.3844971887 0.5593345509 0 2.6474188552 -1.0540526291 -1.4266609918 0 -1.7144919153 -3.5687970566 1.3007111555 0 0.2311939567 2.8026529054 -2.0224215529 0 3.690799171 -0.2969871449 -0.9194739006 0 -3.0583761223 -3.5381138971 0.9677289261 0 0.5271426188 4.4558885407 -0.7601251803 0 -1.6136145672 0.974637934 -1.4795746744 0 -2.3769373298 1.9592068689 -0.2312011572 0 -0.0888766251 0.6534391647 3.1657209846 0 -0.0449867295 2.2367316351 2.3611727961 0 -1.5970154596 1.4822698225 2.7463023326 0 2.1036160096 1.5584376279 1.3870636567 0 -3.4708377831 -0.3039693262 0.1635895144 0 0.5547746164 -1.4462560639 -1.2880275033 0 0.0643238408 -2.4024494175 1.4681027106 0 4.3703658458 1.2070139483 0.4477316858 0 -4.7589124052 -2.411984895 0.3082853683 0 2.8325556352 -1.7765053937 -2.2126391542 0 -1.2532570939 -4.4981813628 1.6130500186 0 0.2625011415 2.0738295891 -2.8170747387 0 0.8927678581 5.3919869406 -0.3657970671 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:-.6018,.423,.7472;4.941,-.4846,-1.4335;-3.7757,-4.6965,1.043;-.5585,2.6703,-.9441;-.3713,3.7288,-.113;.9329,3.9288,-1.9442;-1.4225,1.5517,-.5723;1.1437,.0832,.1266;-1.5944,-1.1787,.8075;-.574,1.2816,2.4119;2.239,.8218,.6025;-2.9612,-1.2071,.4835;1.3749,-.8539,-.895;-.9909,-2.3803,1.2159;3.5216,.6393,.0856;-3.7053,-2.3845,.5593;2.6474,-1.0541,-1.4267;-1.7145,-3.5688,1.3007;.2312,2.8027,-2.0224;3.6908,-.297,-.9195;-3.0584,-3.5381,.9677;.5271,4.4559,-.7601;-1.6136,.9746,-1.4796;-2.3769,1.9592,-.2312;-.0889,.6534,3.1657;-.045,2.2367,2.3612;-1.597,1.4823,2.7463;2.1036,1.5584,1.3871;-3.4708,-.304,.1636;.5548,-1.4463,-1.288;.0643,-2.4024,1.4681;4.3704,1.207,.4477;-4.7589,-2.412,.3083;2.8326,-1.7765,-2.2126;-1.2533,-4.4982,1.6131;.2625,2.0738,-2.8171;.8928,5.392,-.3658; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF3/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 CONF3 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 1852.2845825589 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 -0.0363782216 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.025068 0.000000 6.030746 9.992665 0.000000 2.812999 6.359060 8.280605 0.000000 3.423659 6.907731 9.160317 1.358780 0.000000 4.678634 5.983672 10.270816 2.192759 2.257016 0.000000 1.920612 6.736646 6.869278 1.461473 2.460812 3.616672 0.000000 1.883397 4.144390 6.919881 3.276774 3.955129 4.372839 3.038157 0.000000 1.885258 6.943680 4.145887 4.353868 5.140694 6.328160 3.064116 3.090746 0.000000 1.873357 6.951389 6.918293 3.632053 3.522035 5.315432 3.114257 3.099896 3.109436 0.000000 2.872259 3.626725 8.174470 3.692535 3.971844 4.224311 3.913978 1.404217 4.328807 3.376095 0.000000 2.879818 8.163408 3.626640 4.779631 5.605892 6.887273 3.330650 4.317625 1.405014 3.951126 5.583213 0.000000 2.869550 3.625362 6.711952 4.019981 4.966013 4.916319 3.703578 1.405384 3.438114 4.392512 2.407703 4.563630 0.000000 2.868728 6.767589 3.626246 5.510154 6.282612 7.313863 4.341120 3.436813 1.405312 3.874813 4.589341 2.407335 3.518964 0.000000 4.181763 2.363303 9.090545 4.672570 4.973847 4.652151 5.070479 2.442477 5.477198 4.753811 1.394932 6.752362 2.792720 5.546042 0.000000 4.189106 9.074056 2.363081 6.141124 6.995685 8.224222 4.688876 5.457889 2.443641 5.165019 6.753971 1.394892 5.501458 2.792666 7.848285 0.000000 4.179058 2.363213 7.786070 4.937782 5.806362 5.294954 4.907575 2.442778 4.795811 5.528801 2.793454 5.926936 1.393570 4.688239 2.432776 6.787546 0.000000 4.180745 7.828371 2.363617 6.730674 7.553633 8.587905 5.460160 4.783752 2.443395 5.105112 5.949360 2.792845 4.662231 1.394000 6.826526 2.432151 5.726147 0.000000 3.745329 5.773668 9.038193 1.343080 2.206064 1.329190 2.530279 3.584215 5.214639 4.756605 3.852927 5.705141 3.993651 6.232480 4.466620 7.004831 4.589908 7.444748 0.000000 4.660730 1.364694 8.885686 5.182868 5.775616 5.149138 5.448314 2.779696 5.629643 5.637259 2.382454 6.858977 2.382024 5.551438 1.383940 7.825998 1.385290 6.697099 4.774215 0.000000 4.666215 8.892665 1.364564 6.960528 7.822799 8.953457 5.563668 5.610539 2.781325 5.611399 6.870537 2.382804 5.507176 2.382559 7.843806 1.384224 6.667815 1.384862 7.743875 7.721257 0.000000 4.450951 6.659139 10.272855 2.097817 1.324635 1.358072 3.502923 4.504133 6.221496 4.620643 4.241865 6.766393 5.378686 7.276207 4.924289 8.151385 5.941321 8.582980 2.100992 5.711737 8.930034 0.000000 2.507303 6.715240 6.572633 2.067657 3.316073 3.927808 1.092107 3.313174 3.141346 4.039660 4.381866 3.229441 3.551959 4.348497 5.378922 4.451507 4.719618 5.327567 2.653232 5.483388 5.333063 4.149645 0.000000 2.543309 7.808321 6.919413 2.078600 2.677322 4.215269 1.092401 4.005272 3.396746 3.270453 4.826505 3.298086 4.736062 4.779852 6.052736 4.610548 5.979382 5.774462 3.274480 6.510112 5.667656 3.866117 1.763654 0.000000 2.483051 6.909949 6.835230 4.602088 4.504138 6.154921 4.069197 3.328752 3.344313 1.094606 3.466577 4.348138 4.572082 3.717401 4.745880 5.394491 5.611846 4.893686 5.624801 5.646067 5.587326 5.500034 4.899670 4.298759 0.000000 2.490937 6.831188 7.982814 3.372945 2.907582 4.728141 3.312413 3.323263 4.059519 1.092997 3.211101 4.887729 4.708544 4.850113 4.522283 6.164412 5.694383 6.133188 4.428594 5.580185 6.661159 3.872272 4.336452 3.497916 1.776524 0.000000 2.471658 8.005297 6.769413 4.013630 3.837272 5.863996 3.323924 4.041242 3.292377 1.094826 4.443719 3.770149 5.248694 4.198707 5.830157 4.917256 6.470068 5.255170 5.275082 6.675676 5.522966 5.064533 4.256290 3.114687 1.771258 1.768143 0.000000 3.002998 4.492244 8.591204 3.709136 3.617399 4.252816 4.033941 2.164888 4.637126 2.880372 1.084622 5.840968 3.399692 5.011900 2.132966 7.069293 3.877870 6.393273 4.083947 3.358849 7.266144 3.935849 4.730353 4.780665 2.964737 2.454682 3.943096 0.000000 3.016691 8.564003 4.490038 4.307546 5.093805 6.461568 2.860225 4.630854 2.168170 3.995106 5.836251 1.085182 4.990414 3.401310 7.056230 2.130766 6.365892 3.877744 5.304223 7.243074 3.358043 6.284373 2.790001 2.544493 4.622455 4.798019 3.656811 6.003331 0.000000 2.995612 4.492750 5.894963 4.278287 5.386963 5.428165 3.661943 2.164962 3.013581 4.733405 3.399248 3.944293 1.085379 3.087296 3.877936 4.737186 2.133589 4.044295 4.324034 3.360253 4.745436 5.925770 3.255661 4.616167 4.965771 5.219270 5.429759 4.310824 4.429172 0.000000 2.991051 5.989918 4.493229 5.651517 6.346773 7.244514 4.691431 3.023705 2.164524 3.856252 3.984255 3.398867 3.114477 1.085144 4.807962 3.877620 4.107336 2.133676 6.269346 4.825434 3.360262 7.226064 4.786335 5.279340 3.499119 4.725624 4.414169 4.455772 4.313090 2.958226 0.000000 5.042496 2.593491 10.077897 5.326576 5.399710 4.994573 5.892080 3.431884 6.434217 5.320741 2.171459 7.718870 3.875927 6.496322 1.083446 8.838955 3.405043 7.782123 5.077447 2.143148 8.830223 5.175371 6.290988 6.822964 5.251548 4.921068 6.400690 2.478709 7.990512 4.960992 5.710637 0.000000 5.050860 10.041744 2.593339 6.711298 7.558957 8.813390 5.255302 6.410855 3.432862 5.965037 7.714553 2.171238 6.442004 3.875936 8.827636 1.083497 7.727080 3.404647 7.584577 8.796490 2.143562 8.732214 4.955659 5.007212 6.274631 6.931523 5.577342 8.001394 2.474632 5.631706 4.960733 9.821421 0.000000 5.039140 2.592597 7.924291 5.734335 6.706816 6.019274 5.645651 3.432603 5.392244 6.507177 3.876709 6.415668 2.170767 5.170921 3.404778 7.127167 1.083501 6.019267 5.269910 2.144256 6.922506 6.802019 5.279640 6.709729 6.585298 6.730979 7.404851 4.960953 6.895476 2.480375 4.647878 4.282969 8.024293 0.000000 5.039026 7.984905 2.593651 7.642580 8.452216 9.404647 6.434746 5.379901 3.432801 5.874164 6.443549 3.876147 5.145738 2.170670 7.178179 3.404452 6.026370 1.083535 8.289899 6.964726 2.143974 9.432770 6.296502 6.808949 5.505067 6.883216 6.096575 6.928369 4.960848 4.582519 2.479742 8.095206 4.283018 6.223928 0.000000 4.021975 5.508930 8.777484 2.130201 3.233073 2.156939 2.854956 3.661215 5.211968 5.354415 4.143365 5.661272 3.674673 6.138057 4.594027 6.857109 4.171898 7.259745 1.078720 4.579835 7.539687 3.158367 2.552830 3.696825 6.159125 5.189926 5.895669 4.618453 5.336301 3.848949 6.199927 5.318353 7.423274 4.668576 8.069378 0.000000 5.306943 7.215443 11.205198 3.138195 2.104277 2.152601 4.488945 5.337522 7.122961 5.173218 4.861699 7.689070 6.286734 8.152241 5.450033 9.081378 6.764293 9.480016 3.144318 6.363958 9.855787 1.079563 5.199560 4.742686 5.990750 4.274504 5.583016 4.385747 7.194805 6.908424 8.050015 5.501774 9.659081 7.652508 10.311968 4.173268 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:.3017,-.7095,.6325;-3.3078,4.0105,-.365;6.0719,.5704,-.5659;-1.7493,-2.1482,-.6467;-2.3963,-2.7989,.3554;-3.8834,-1.9017,-1.086;-.2946,-2.0079,-.6509;-.7796,.8107,.3739;2.0982,-.3069,.2267;.1203,-1.3822,2.3715;-1.8975,1.0524,1.1887;2.9377,-1.2463,-.3953;-.5452,1.6868,-.6997;2.649,.9386,.5733;-2.7553,2.1262,.9501;4.2762,-.9624,-.6665;-1.3878,2.7665,-.9574;3.984,1.2443,.3135;-2.6496,-1.6145,-1.4884;-2.4759,2.9565,-.1213;4.7646,.2807,-.303;-3.6719,-2.6262,.043;-.0027,-1.6911,-1.6545;.1417,-2.9937,-.4743;.4385,-.6404,3.1109;-.9132,-1.6664,2.5852;.7453,-2.2726,2.495;-2.1174,.398,2.0252;2.5575,-2.2218,-.6807;.3097,1.5353,-1.351;2.0322,1.6943,1.0487;-3.6199,2.3172,1.5744;4.9271,-1.6826,-1.148;-1.2111,3.4468,-1.782;4.4128,2.2039,.5769;-2.3688,-1.0393,-2.3567;-4.4665,-3.0392,.6459; 0.3560149 0.1679471 0.1286543 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= 1.14D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.01D-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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53166934067 -1272.53166934 1 1.268055563672e+03 -6.689752213387e+03 2.296917881840e+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 5.1638 240.10 0.0055 0.000 78 84 0.25131 79 83 -0.15257 79 85 0.22028 81 86 0.20478 82 83 0.52024 82 85 0.16469 -1272.34190147 2 Singlet-A 5.2130 237.84 0.0014 0.000 78 83 0.11673 78 84 -0.10217 78 85 -0.21841 79 84 -0.25125 79 85 0.12426 79 86 -0.10310 81 83 0.39361 82 84 -0.24495 82 86 0.30408 3 Singlet-A 5.5116 224.95 0.0322 0.000 79 83 -0.18391 80 83 -0.12572 81 86 0.20531 82 83 -0.37110 82 85 0.48896 4 Singlet-A 5.5495 223.42 0.0751 0.000 80 84 0.14536 81 85 0.14152 82 84 0.61581 82 86 0.17156 5 Singlet-A 5.6477 219.53 0.0016 0.000 79 83 0.11526 80 83 0.12503 81 83 0.38168 81 84 0.21530 81 86 -0.15682 82 83 0.16129 82 85 0.26804 82 86 -0.36659 6 Singlet-A 5.6681 218.74 0.0056 0.000 80 83 0.23455 81 83 -0.26479 81 84 0.29022 81 86 -0.16911 82 83 0.12469 82 85 0.26905 82 86 0.35642 7 Singlet-A 5.7510 215.59 0.0140 0.000 79 83 -0.14473 80 83 0.54427 81 84 -0.37992 8 Singlet-A 5.7914 214.08 0.0543 0.000 79 83 -0.15471 80 83 -0.22223 80 84 -0.21487 80 85 0.30337 81 84 -0.26739 81 85 0.27840 81 86 -0.29588 82 85 0.11776 9 Singlet-A 5.8438 212.16 0.0462 0.000 78 83 0.22730 80 83 0.12952 80 84 -0.28702 81 84 0.20379 81 85 0.43184 81 86 0.26976 82 86 -0.13660 10 Singlet-A 5.8619 211.51 0.0093 0.000 78 83 0.25478 79 83 -0.15976 79 84 0.16335 79 86 -0.12062 80 84 0.43154 80 85 -0.21273 81 83 -0.12153 81 85 0.23397 81 86 -0.12318 PT36206S 2021-07-29T12:14:50.000 -66.09487 -24.69696 -24.69599 -14.40711 -14.34232 -14.31143 -10.26653 -10.26559 -10.23838 -10.22134 -10.20204 -10.19033 -10.18918 -10.18842 -10.18801 -10.18618 -10.18599 -10.18517 -10.18456 -10.17361 -10.17134 -10.14561 -5.26811 -3.62657 -3.62629 -3.62547 -1.23300 -1.23196 -1.08632 -0.90885 -0.87125 -0.86894 -0.84567 -0.76529 -0.76380 -0.76177 -0.75029 -0.72211 -0.69190 -0.63284 -0.63222 -0.62878 -0.62192 -0.61359 -0.59961 -0.55533 -0.55275 -0.53928 -0.51985 -0.49854 -0.49589 -0.48590 -0.47747 -0.47660 -0.47606 -0.46021 -0.45048 -0.44479 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0.29541 0.29926 0.30450 0.30782 0.31353 0.31510 0.32255 0.32632 0.33268 0.33524 0.34089 0.34310 0.34740 0.35112 0.35485 0.35602 0.36111 0.36555 0.36727 0.37298 0.37829 0.38225 0.39013 0.39631 0.39891 0.40058 0.40580 0.40940 0.41681 0.43429 0.44192 0.44603 0.46116 0.46418 0.46545 0.47698 0.48764 0.49582 0.51075 0.51584 0.53503 0.54162 0.54718 0.55282 0.55764 0.56113 0.56779 0.57415 0.57901 0.58333 0.58595 0.59211 0.60055 0.60566 0.60961 0.61707 0.62591 0.62851 0.64228 0.64477 0.64759 0.65195 0.65637 0.66576 0.66905 0.67571 0.68001 0.68587 0.68956 0.69411 0.69797 0.70470 0.70708 0.71055 0.71666 0.71851 0.72703 0.73217 0.73408 0.74184 0.74876 0.75248 0.76436 0.76973 0.77122 0.77763 0.78006 0.79172 0.79416 0.80650 0.81164 0.81533 0.82719 0.83117 0.83712 0.84430 0.85420 0.85753 0.86227 0.86569 0.86895 0.87292 0.88106 0.88392 0.88965 0.89461 0.90471 0.90536 0.91223 0.91235 0.91617 0.92762 0.92996 0.94717 0.94731 0.94847 0.97113 0.97181 0.99620 1.00464 1.00740 1.01149 1.01533 1.02475 1.03200 1.04196 1.04654 1.06011 1.06480 1.07829 1.08267 1.08515 1.09342 1.09877 1.11486 1.12487 1.13532 1.14312 1.14544 1.16433 1.17957 1.18795 1.19600 1.21742 1.23638 1.26288 1.26908 1.28962 1.30029 1.30325 1.31976 1.33989 1.34967 1.35360 1.38162 1.38952 1.39783 1.41323 1.43028 1.44315 1.44611 1.45257 1.46752 1.48406 1.50224 1.50730 1.51450 1.51901 1.52342 1.53424 1.53895 1.54239 1.55544 1.55988 1.56874 1.56971 1.58456 1.58814 1.60509 1.61096 1.61213 1.61649 1.62373 1.64120 1.64595 1.66097 1.66788 1.67278 1.68194 1.68350 1.69629 1.69774 1.71994 1.73151 1.74016 1.74951 1.75319 1.76585 1.77125 1.77711 1.78032 1.78506 1.78954 1.79767 1.82068 1.82459 1.84380 1.85793 1.87312 1.87935 1.89508 1.89820 1.90102 1.90701 1.91690 1.91793 1.92388 1.94212 1.95648 1.95937 1.96297 1.97071 1.97831 1.98546 1.99718 2.00555 2.02573 2.03769 2.04892 2.05789 2.07375 2.07595 2.07985 2.08938 2.10262 2.10608 2.13098 2.14206 2.16011 2.18619 2.20363 2.21661 2.22408 2.24658 2.25866 2.28666 2.30069 2.31162 2.31437 2.32326 2.33109 2.34107 2.34719 2.36887 2.38295 2.40823 2.41575 2.42698 2.44862 2.45565 2.47079 2.51332 2.52202 2.53689 2.57017 2.57907 2.58810 2.60381 2.60856 2.61625 2.61900 2.63123 2.64940 2.65415 2.67621 2.68127 2.69324 2.70214 2.70353 2.71417 2.71734 2.72536 2.72900 2.73668 2.74903 2.74984 2.75842 2.77821 2.78459 2.78920 2.80661 2.80981 2.81484 2.82192 2.83312 2.83629 2.84261 2.85891 2.86910 2.89609 2.90756 2.92067 2.92443 2.94253 2.94535 2.94992 2.96861 2.97888 2.99581 3.04040 3.05653 3.06311 3.08556 3.10006 3.11207 3.14214 3.17327 3.18149 3.19973 3.21979 3.27842 3.30008 3.34421 3.34773 3.39454 3.42428 3.45302 3.49539 3.50612 3.51967 3.56493 3.59385 3.60097 3.64855 3.67190 3.67789 3.68237 3.77289 3.78102 3.78215 3.78301 3.79823 3.80219 3.82159 3.82672 3.86066 3.86930 3.89081 3.94295 3.96722 3.96857 3.98413 3.99423 4.01208 4.10340 4.10706 4.14797 4.15097 4.16195 4.16812 4.17432 4.46760 4.64067 4.80104 4.82577 4.83090 4.85878 4.86465 5.05556 5.44254 5.94538 6.32000 6.33404 6.43490 6.43744 6.71454 6.71610 11.60513 11.62600 11.69469 23.56116 23.58424 23.87961 23.90942 23.91728 23.93932 23.95490 23.95748 23.96916 23.99393 24.04299 24.04774 24.08973 24.09387 24.17505 24.17857 35.47027 35.53614 35.67752 66.78950 66.79452 141.42461 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 1.428649 -0.205499 -0.209509 0.257382 -0.261343 -0.254234 -0.950835 0.912318 0.741298 -0.938851 -0.354828 -0.194206 -0.712238 -0.937153 -0.159282 0.121062 -0.179281 -0.100576 -0.071666 -0.283789 -0.427988 -0.034673 0.231743 0.229556 0.205823 0.200075 0.201668 0.173691 0.173581 0.183665 0.181557 0.168988 0.169314 0.169082 0.169251 0.185195 0.172057 -0.00000 3.6048 -0.6652 0.0103 3.6657 -170.3383 -141.3417 -129.2146 -4.6196 -8.8084 3.1587 -23.3735 5.6232 17.7503 -4.6196 -8.8084 3.1587 -19.7566 0.0193 -16.9459 76.6191 -13.7482 61.6943 -2.1171 16.8373 -9.7606 19.1783 -7860.6472 -3197.8257 -856.0995 -164.5689 -235.8314 64.5245 0.4032 -26.0703 -9.8668 -1660.4644 -1276.3406 -630.6664 11.0357 -56.6866 -53.8355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5316693 RMSD=3.129e-09 PG=C01 [X(C16H15F2N3Si1)] 0 -0.6017927515 0.4229611409 0.7471798916 0 4.9409927111 -0.4846233287 -1.4334768988 0 -3.7757012098 -4.6964824293 1.0429801795 0 -0.5585186269 2.6703030527 -0.9441347388 0 -0.37127652 3.7287826545 -0.1129635053 0 0.9328752159 3.9288253465 -1.9441632738 0 -1.4224990966 1.5517376241 -0.5723101323 0 1.1436590167 0.0831517044 0.1266060766 0 -1.5943655566 -1.1787125379 0.8075117118 0 -0.5739900577 1.2816281214 2.411927297 0 2.2389544632 0.8218385215 0.6025197983 0 -2.9612027357 -1.2070650217 0.4834508255 0 1.37491077 -0.8538539947 -0.8949840678 0 -0.9908825701 -2.380336142 1.2159362576 0 3.5216274705 0.6392778905 0.085552219 0 -3.7052590394 -2.3844971887 0.5593345509 0 2.6474188552 -1.0540526291 -1.4266609918 0 -1.7144919153 -3.5687970566 1.3007111555 0 0.2311939567 2.8026529054 -2.0224215529 0 3.690799171 -0.2969871449 -0.9194739006 0 -3.0583761223 -3.5381138971 0.9677289261 0 0.5271426188 4.4558885407 -0.7601251803 0 -1.6136145672 0.974637934 -1.4795746744 0 -2.3769373298 1.9592068689 -0.2312011572 0 -0.0888766251 0.6534391647 3.1657209846 0 -0.0449867295 2.2367316351 2.3611727961 0 -1.5970154596 1.4822698225 2.7463023326 0 2.1036160096 1.5584376279 1.3870636567 0 -3.4708377831 -0.3039693262 0.1635895144 0 0.5547746164 -1.4462560639 -1.2880275033 0 0.0643238408 -2.4024494175 1.4681027106 0 4.3703658458 1.2070139483 0.4477316858 0 -4.7589124052 -2.411984895 0.3082853683 0 2.8325556352 -1.7765053937 -2.2126391542 0 -1.2532570939 -4.4981813628 1.6130500186 0 0.2625011415 2.0738295891 -2.8170747387 0 0.8927678581 5.3919869406 -0.3657970671 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:-.6018,.423,.7472;4.941,-.4846,-1.4335;-3.7757,-4.6965,1.043;-.5585,2.6703,-.9441;-.3713,3.7288,-.113;.9329,3.9288,-1.9442;-1.4225,1.5517,-.5723;1.1437,.0832,.1266;-1.5944,-1.1787,.8075;-.574,1.2816,2.4119;2.239,.8218,.6025;-2.9612,-1.2071,.4835;1.3749,-.8539,-.895;-.9909,-2.3803,1.2159;3.5216,.6393,.0856;-3.7053,-2.3845,.5593;2.6474,-1.0541,-1.4267;-1.7145,-3.5688,1.3007;.2312,2.8027,-2.0224;3.6908,-.297,-.9195;-3.0584,-3.5381,.9677;.5271,4.4559,-.7601;-1.6136,.9746,-1.4796;-2.3769,1.9592,-.2312;-.0889,.6534,3.1657;-.045,2.2367,2.3612;-1.597,1.4823,2.7463;2.1036,1.5584,1.3871;-3.4708,-.304,.1636;.5548,-1.4463,-1.288;.0643,-2.4024,1.4681;4.3704,1.207,.4477;-4.7589,-2.412,.3083;2.8326,-1.7765,-2.2126;-1.2533,-4.4982,1.6131;.2625,2.0738,-2.8171;.8928,5.392,-.3658; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF3/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 CONF3 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 1852.2845825589 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 -0.0363782216 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.025068 0.000000 6.030746 9.992665 0.000000 2.812999 6.359060 8.280605 0.000000 3.423659 6.907731 9.160317 1.358780 0.000000 4.678634 5.983672 10.270816 2.192759 2.257016 0.000000 1.920612 6.736646 6.869278 1.461473 2.460812 3.616672 0.000000 1.883397 4.144390 6.919881 3.276774 3.955129 4.372839 3.038157 0.000000 1.885258 6.943680 4.145887 4.353868 5.140694 6.328160 3.064116 3.090746 0.000000 1.873357 6.951389 6.918293 3.632053 3.522035 5.315432 3.114257 3.099896 3.109436 0.000000 2.872259 3.626725 8.174470 3.692535 3.971844 4.224311 3.913978 1.404217 4.328807 3.376095 0.000000 2.879818 8.163408 3.626640 4.779631 5.605892 6.887273 3.330650 4.317625 1.405014 3.951126 5.583213 0.000000 2.869550 3.625362 6.711952 4.019981 4.966013 4.916319 3.703578 1.405384 3.438114 4.392512 2.407703 4.563630 0.000000 2.868728 6.767589 3.626246 5.510154 6.282612 7.313863 4.341120 3.436813 1.405312 3.874813 4.589341 2.407335 3.518964 0.000000 4.181763 2.363303 9.090545 4.672570 4.973847 4.652151 5.070479 2.442477 5.477198 4.753811 1.394932 6.752362 2.792720 5.546042 0.000000 4.189106 9.074056 2.363081 6.141124 6.995685 8.224222 4.688876 5.457889 2.443641 5.165019 6.753971 1.394892 5.501458 2.792666 7.848285 0.000000 4.179058 2.363213 7.786070 4.937782 5.806362 5.294954 4.907575 2.442778 4.795811 5.528801 2.793454 5.926936 1.393570 4.688239 2.432776 6.787546 0.000000 4.180745 7.828371 2.363617 6.730674 7.553633 8.587905 5.460160 4.783752 2.443395 5.105112 5.949360 2.792845 4.662231 1.394000 6.826526 2.432151 5.726147 0.000000 3.745329 5.773668 9.038193 1.343080 2.206064 1.329190 2.530279 3.584215 5.214639 4.756605 3.852927 5.705141 3.993651 6.232480 4.466620 7.004831 4.589908 7.444748 0.000000 4.660730 1.364694 8.885686 5.182868 5.775616 5.149138 5.448314 2.779696 5.629643 5.637259 2.382454 6.858977 2.382024 5.551438 1.383940 7.825998 1.385290 6.697099 4.774215 0.000000 4.666215 8.892665 1.364564 6.960528 7.822799 8.953457 5.563668 5.610539 2.781325 5.611399 6.870537 2.382804 5.507176 2.382559 7.843806 1.384224 6.667815 1.384862 7.743875 7.721257 0.000000 4.450951 6.659139 10.272855 2.097817 1.324635 1.358072 3.502923 4.504133 6.221496 4.620643 4.241865 6.766393 5.378686 7.276207 4.924289 8.151385 5.941321 8.582980 2.100992 5.711737 8.930034 0.000000 2.507303 6.715240 6.572633 2.067657 3.316073 3.927808 1.092107 3.313174 3.141346 4.039660 4.381866 3.229441 3.551959 4.348497 5.378922 4.451507 4.719618 5.327567 2.653232 5.483388 5.333063 4.149645 0.000000 2.543309 7.808321 6.919413 2.078600 2.677322 4.215269 1.092401 4.005272 3.396746 3.270453 4.826505 3.298086 4.736062 4.779852 6.052736 4.610548 5.979382 5.774462 3.274480 6.510112 5.667656 3.866117 1.763654 0.000000 2.483051 6.909949 6.835230 4.602088 4.504138 6.154921 4.069197 3.328752 3.344313 1.094606 3.466577 4.348138 4.572082 3.717401 4.745880 5.394491 5.611846 4.893686 5.624801 5.646067 5.587326 5.500034 4.899670 4.298759 0.000000 2.490937 6.831188 7.982814 3.372945 2.907582 4.728141 3.312413 3.323263 4.059519 1.092997 3.211101 4.887729 4.708544 4.850113 4.522283 6.164412 5.694383 6.133188 4.428594 5.580185 6.661159 3.872272 4.336452 3.497916 1.776524 0.000000 2.471658 8.005297 6.769413 4.013630 3.837272 5.863996 3.323924 4.041242 3.292377 1.094826 4.443719 3.770149 5.248694 4.198707 5.830157 4.917256 6.470068 5.255170 5.275082 6.675676 5.522966 5.064533 4.256290 3.114687 1.771258 1.768143 0.000000 3.002998 4.492244 8.591204 3.709136 3.617399 4.252816 4.033941 2.164888 4.637126 2.880372 1.084622 5.840968 3.399692 5.011900 2.132966 7.069293 3.877870 6.393273 4.083947 3.358849 7.266144 3.935849 4.730353 4.780665 2.964737 2.454682 3.943096 0.000000 3.016691 8.564003 4.490038 4.307546 5.093805 6.461568 2.860225 4.630854 2.168170 3.995106 5.836251 1.085182 4.990414 3.401310 7.056230 2.130766 6.365892 3.877744 5.304223 7.243074 3.358043 6.284373 2.790001 2.544493 4.622455 4.798019 3.656811 6.003331 0.000000 2.995612 4.492750 5.894963 4.278287 5.386963 5.428165 3.661943 2.164962 3.013581 4.733405 3.399248 3.944293 1.085379 3.087296 3.877936 4.737186 2.133589 4.044295 4.324034 3.360253 4.745436 5.925770 3.255661 4.616167 4.965771 5.219270 5.429759 4.310824 4.429172 0.000000 2.991051 5.989918 4.493229 5.651517 6.346773 7.244514 4.691431 3.023705 2.164524 3.856252 3.984255 3.398867 3.114477 1.085144 4.807962 3.877620 4.107336 2.133676 6.269346 4.825434 3.360262 7.226064 4.786335 5.279340 3.499119 4.725624 4.414169 4.455772 4.313090 2.958226 0.000000 5.042496 2.593491 10.077897 5.326576 5.399710 4.994573 5.892080 3.431884 6.434217 5.320741 2.171459 7.718870 3.875927 6.496322 1.083446 8.838955 3.405043 7.782123 5.077447 2.143148 8.830223 5.175371 6.290988 6.822964 5.251548 4.921068 6.400690 2.478709 7.990512 4.960992 5.710637 0.000000 5.050860 10.041744 2.593339 6.711298 7.558957 8.813390 5.255302 6.410855 3.432862 5.965037 7.714553 2.171238 6.442004 3.875936 8.827636 1.083497 7.727080 3.404647 7.584577 8.796490 2.143562 8.732214 4.955659 5.007212 6.274631 6.931523 5.577342 8.001394 2.474632 5.631706 4.960733 9.821421 0.000000 5.039140 2.592597 7.924291 5.734335 6.706816 6.019274 5.645651 3.432603 5.392244 6.507177 3.876709 6.415668 2.170767 5.170921 3.404778 7.127167 1.083501 6.019267 5.269910 2.144256 6.922506 6.802019 5.279640 6.709729 6.585298 6.730979 7.404851 4.960953 6.895476 2.480375 4.647878 4.282969 8.024293 0.000000 5.039026 7.984905 2.593651 7.642580 8.452216 9.404647 6.434746 5.379901 3.432801 5.874164 6.443549 3.876147 5.145738 2.170670 7.178179 3.404452 6.026370 1.083535 8.289899 6.964726 2.143974 9.432770 6.296502 6.808949 5.505067 6.883216 6.096575 6.928369 4.960848 4.582519 2.479742 8.095206 4.283018 6.223928 0.000000 4.021975 5.508930 8.777484 2.130201 3.233073 2.156939 2.854956 3.661215 5.211968 5.354415 4.143365 5.661272 3.674673 6.138057 4.594027 6.857109 4.171898 7.259745 1.078720 4.579835 7.539687 3.158367 2.552830 3.696825 6.159125 5.189926 5.895669 4.618453 5.336301 3.848949 6.199927 5.318353 7.423274 4.668576 8.069378 0.000000 5.306943 7.215443 11.205198 3.138195 2.104277 2.152601 4.488945 5.337522 7.122961 5.173218 4.861699 7.689070 6.286734 8.152241 5.450033 9.081378 6.764293 9.480016 3.144318 6.363958 9.855787 1.079563 5.199560 4.742686 5.990750 4.274504 5.583016 4.385747 7.194805 6.908424 8.050015 5.501774 9.659081 7.652508 10.311968 4.173268 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:.3017,-.7095,.6325;-3.3078,4.0105,-.365;6.0719,.5704,-.5659;-1.7493,-2.1482,-.6467;-2.3963,-2.7989,.3554;-3.8834,-1.9017,-1.086;-.2946,-2.0079,-.6509;-.7796,.8107,.3739;2.0982,-.3069,.2267;.1203,-1.3822,2.3715;-1.8975,1.0524,1.1887;2.9377,-1.2463,-.3953;-.5452,1.6868,-.6997;2.649,.9386,.5733;-2.7553,2.1262,.9501;4.2762,-.9624,-.6665;-1.3878,2.7665,-.9574;3.984,1.2443,.3135;-2.6496,-1.6145,-1.4884;-2.4759,2.9565,-.1213;4.7646,.2807,-.303;-3.6719,-2.6262,.043;-.0027,-1.6911,-1.6545;.1417,-2.9937,-.4743;.4385,-.6404,3.1109;-.9132,-1.6664,2.5852;.7453,-2.2726,2.495;-2.1174,.398,2.0252;2.5575,-2.2218,-.6807;.3097,1.5353,-1.351;2.0322,1.6943,1.0487;-3.6199,2.3172,1.5744;4.9271,-1.6826,-1.148;-1.2111,3.4468,-1.782;4.4128,2.2039,.5769;-2.3688,-1.0393,-2.3567;-4.4665,-3.0392,.6459; 0.3560149 0.1679471 0.1286543 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= 1.02D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.16D-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 1107 1107 1107 1107 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53610365004 -1272.60360969940 -0.067506049365 -1272.60367184180 -0.000062142396 -1272.60394525019 -0.000273408396 -1272.60397076606 -0.000025515861 -1272.60397428403 -0.000003517980 -1272.60397474050 -0.000000456464 -1272.60397478299 -0.000000042487 -1272.60397478689 -0.000000003904 -1272.60397478735 -0.000000000458 -1272.60397478720 0.000000000148 -1272.60397479 11 1.267704592682e+03 -6.689921546296e+03 2.297365880293e+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. 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1.08271 1.08472 1.09524 1.09577 1.09976 1.10256 1.10874 1.12201 1.12384 1.13255 1.13930 1.14303 1.15370 1.15844 1.16538 1.16959 1.17396 1.18028 1.18428 1.18670 1.19250 1.19829 1.20372 1.20918 1.21013 1.21282 1.22004 1.22053 1.22437 1.23414 1.23662 1.24102 1.24437 1.24617 1.25372 1.25954 1.26269 1.26567 1.26843 1.27132 1.27700 1.28158 1.28468 1.29062 1.29499 1.29635 1.30311 1.31063 1.31128 1.31460 1.31826 1.32018 1.32751 1.32895 1.33078 1.33420 1.34270 1.34383 1.34719 1.35050 1.35303 1.36320 1.36559 1.36980 1.37376 1.38256 1.38533 1.38724 1.39158 1.39630 1.40151 1.40373 1.41547 1.42155 1.42680 1.43860 1.44449 1.44948 1.45358 1.45925 1.46352 1.46803 1.47340 1.47774 1.48910 1.49159 1.49776 1.50536 1.51031 1.51251 1.51951 1.52294 1.53651 1.54003 1.54580 1.54790 1.54916 1.55456 1.55621 1.56089 1.56782 1.57572 1.57902 1.58881 1.59179 1.59843 1.60504 1.61074 1.61901 1.62601 1.62908 1.63893 1.64527 1.65138 1.65807 1.66522 1.67923 1.68725 1.69530 1.70135 1.70570 1.71296 1.72194 1.73144 1.73869 1.75232 1.75855 1.76118 1.76480 1.77695 1.78581 1.80189 1.80887 1.81285 1.82732 1.83282 1.84506 1.85640 1.86662 1.87405 1.87994 1.88521 1.90047 1.90954 1.91565 1.92199 1.93588 1.93919 1.94715 1.95430 1.97844 1.98365 1.99517 2.00142 2.00901 2.01696 2.02282 2.03820 2.04564 2.04965 2.05842 2.06622 2.07867 2.08375 2.09837 2.10298 2.11754 2.13118 2.13853 2.14477 2.15372 2.15931 2.16561 2.17233 2.18039 2.18800 2.20163 2.21080 2.22694 2.23947 2.25722 2.26980 2.27731 2.28156 2.30792 2.32483 2.33689 2.34742 2.35750 2.37547 2.40312 2.40411 2.40796 2.41387 2.41764 2.42200 2.42810 2.43798 2.45660 2.49190 2.50455 2.51501 2.53014 2.53582 2.55211 2.56590 2.56940 2.57518 2.59867 2.60326 2.61160 2.65168 2.66431 2.66857 2.69702 2.70902 2.72624 2.73862 2.74917 2.75997 2.76449 2.76667 2.77116 2.79122 2.79920 2.80380 2.81232 2.81866 2.82459 2.83729 2.83835 2.84114 2.85180 2.85388 2.85950 2.86683 2.87536 2.87848 2.88187 2.88915 2.89572 2.90073 2.90229 2.90743 2.91121 2.92403 2.93414 2.94385 2.94730 2.95495 2.95952 2.97696 2.98949 2.99817 3.00811 3.01200 3.02123 3.02892 3.03399 3.04537 3.05907 3.06598 3.08261 3.08815 3.09565 3.10810 3.11505 3.12027 3.12747 3.13468 3.14000 3.14738 3.15472 3.15975 3.17688 3.17842 3.19537 3.19979 3.21342 3.21757 3.23234 3.23818 3.24866 3.25393 3.25733 3.26475 3.27087 3.27842 3.28558 3.29250 3.29491 3.29968 3.30909 3.31631 3.32520 3.32939 3.33426 3.34184 3.34815 3.37434 3.38500 3.38755 3.39460 3.39917 3.40378 3.40563 3.41584 3.42263 3.42712 3.43728 3.45072 3.45930 3.46204 3.47234 3.48196 3.48859 3.49517 3.50228 3.52801 3.53450 3.54931 3.55722 3.56436 3.57398 3.57855 3.59216 3.60158 3.62480 3.62900 3.63663 3.64202 3.64634 3.65189 3.65734 3.66750 3.67561 3.68515 3.68825 3.69770 3.73326 3.73910 3.75868 3.76687 3.78576 3.79667 3.81430 3.83391 3.83660 3.84274 3.85624 3.86804 3.87343 3.88132 3.88529 3.90466 3.93472 3.95094 3.96221 3.97280 3.98505 3.99088 4.00031 4.02719 4.04190 4.04792 4.05975 4.07216 4.07487 4.10567 4.12649 4.13403 4.14790 4.15425 4.17220 4.17965 4.18429 4.19223 4.20284 4.20913 4.23009 4.24477 4.24974 4.26311 4.26927 4.27708 4.29121 4.29621 4.31830 4.32641 4.33869 4.34807 4.35780 4.36448 4.36925 4.37461 4.38287 4.38548 4.38587 4.39318 4.40364 4.40854 4.40973 4.43363 4.44313 4.45639 4.45740 4.47210 4.47647 4.48442 4.49186 4.51655 4.52329 4.53246 4.53750 4.54443 4.54890 4.55966 4.56822 4.57990 4.58579 4.59107 4.60085 4.60275 4.61488 4.63898 4.64502 4.65680 4.67174 4.68888 4.70287 4.70768 4.71576 4.72019 4.73412 4.76229 4.77189 4.77233 4.79062 4.83199 4.84978 4.85589 4.85883 4.86911 4.87945 4.89774 4.91436 4.93242 4.94896 4.95771 4.99591 4.99966 5.00550 5.08252 5.08967 5.10330 5.10878 5.19118 5.21646 5.23409 5.25242 5.25740 5.27070 5.29497 5.32257 5.37080 5.42242 5.43281 5.47842 5.56670 5.59736 5.68091 5.76043 5.77639 5.81572 5.82476 5.83250 5.86149 5.87789 5.88411 5.96090 5.96783 6.05740 6.10155 6.11392 6.16753 6.21629 6.37891 6.43656 6.44488 6.50590 6.51009 6.53556 6.62611 6.62716 6.65442 6.65591 6.68806 6.74117 6.74263 6.74540 6.74655 6.83973 6.84064 6.85083 6.85489 6.91196 6.91484 7.09115 7.10401 7.13147 7.13875 7.15031 7.17907 7.18665 7.19105 7.20714 7.23180 7.23777 7.24434 7.24966 7.25646 7.26856 7.27598 7.28168 7.29146 7.31422 7.33674 7.34529 7.35085 7.36355 7.36928 7.39016 7.39424 7.39818 7.41095 7.43776 7.44955 7.45404 7.46505 7.47336 7.47782 7.48209 7.50717 7.51916 7.56211 7.56944 7.57489 7.59964 7.62561 7.63155 7.63740 7.64026 7.65434 7.66106 7.68267 7.71990 7.72278 7.80212 7.81080 7.85706 7.85908 7.89601 7.90769 7.92868 7.93995 7.94556 7.96255 7.96596 7.98140 7.98676 7.98714 8.01379 8.06800 8.08371 8.09173 8.10708 8.22656 8.26251 8.26463 8.29693 8.30155 8.31400 8.31659 8.42963 8.43368 8.47635 8.48132 8.86852 8.87200 9.35680 9.36108 10.17532 10.45019 10.49340 10.53366 10.55433 10.57149 10.65548 10.70520 10.78800 10.90365 10.95308 11.08810 11.26411 11.46590 12.03746 12.06377 12.19722 12.29811 19.32532 19.32728 19.34267 19.34609 19.37835 19.38211 19.47630 19.47832 19.73085 19.73210 24.00953 24.02149 24.21453 24.31286 24.92644 24.93277 24.95290 24.95875 24.98371 25.14925 25.35616 25.36070 25.39713 25.40140 25.77920 25.78462 36.16900 36.21121 36.32591 67.01440 67.02004 142.17253 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 1.194173 -0.564184 -0.565551 -0.079068 -0.704495 -0.913380 -0.405386 0.484802 0.039672 -0.832303 -0.092612 -0.004019 -0.109826 -0.005834 -0.359440 -0.220287 -0.376840 -0.362422 0.373848 0.146396 0.174100 0.487039 0.180586 0.198329 0.183357 0.192223 0.174560 0.168910 0.166255 0.174494 0.172159 0.164444 0.163394 0.164757 0.163795 0.233619 0.194732 -0.00000 3.6261 -0.5364 -0.0133 3.6656 -168.3678 -140.5442 -128.9359 -4.8704 -8.6123 3.0203 -22.4185 5.4051 17.0134 -4.8704 -8.6123 3.0203 -12.9457 2.9209 -16.9301 73.4712 -10.6791 59.4504 -1.7594 16.5035 -9.7004 18.8001 -7766.4615 -3175.8283 -855.4425 -163.0708 -234.8538 52.5631 -0.2039 -25.2883 -9.5526 -1649.6064 -1271.8450 -629.5208 7.5317 -54.8965 -53.1287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.6039748 RMSD=5.207e-09 Dipole=-1.0968574,-0.8542514,0.383317 Quadrupole=1.4220733,-8.6122474,7.1901741,-7.6324205,9.8763231,8.1479823 PG=C01 [X(C16H15F2N3Si1)] 0 -0.6017927515 0.4229611409 0.7471798916 0 4.9409927111 -0.4846233287 -1.4334768988 0 -3.7757012098 -4.6964824293 1.0429801795 0 -0.5585186269 2.6703030527 -0.9441347388 0 -0.37127652 3.7287826545 -0.1129635053 0 0.9328752159 3.9288253465 -1.9441632738 0 -1.4224990966 1.5517376241 -0.5723101323 0 1.1436590167 0.0831517044 0.1266060766 0 -1.5943655566 -1.1787125379 0.8075117118 0 -0.5739900577 1.2816281214 2.411927297 0 2.2389544632 0.8218385215 0.6025197983 0 -2.9612027357 -1.2070650217 0.4834508255 0 1.37491077 -0.8538539947 -0.8949840678 0 -0.9908825701 -2.380336142 1.2159362576 0 3.5216274705 0.6392778905 0.085552219 0 -3.7052590394 -2.3844971887 0.5593345509 0 2.6474188552 -1.0540526291 -1.4266609918 0 -1.7144919153 -3.5687970566 1.3007111555 0 0.2311939567 2.8026529054 -2.0224215529 0 3.690799171 -0.2969871449 -0.9194739006 0 -3.0583761223 -3.5381138971 0.9677289261 0 0.5271426188 4.4558885407 -0.7601251803 0 -1.6136145672 0.974637934 -1.4795746744 0 -2.3769373298 1.9592068689 -0.2312011572 0 -0.0888766251 0.6534391647 3.1657209846 0 -0.0449867295 2.2367316351 2.3611727961 0 -1.5970154596 1.4822698225 2.7463023326 0 2.1036160096 1.5584376279 1.3870636567 0 -3.4708377831 -0.3039693262 0.1635895144 0 0.5547746164 -1.4462560639 -1.2880275033 0 0.0643238408 -2.4024494175 1.4681027106 0 4.3703658458 1.2070139483 0.4477316858 0 -4.7589124052 -2.411984895 0.3082853683 0 2.8325556352 -1.7765053937 -2.2126391542 0 -1.2532570939 -4.4981813628 1.6130500186 0 0.2625011415 2.0738295891 -2.8170747387 0 0.8927678581 5.3919869406 -0.3657970671