Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Flonicamid CONF6 octanol EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 58 58 388 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(C9H6F3N3O)] C1[X(C9H6F3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 223.11100959999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8794,-2.3092,-.8631;.1731,-1.7478,-.5939;-1.0861,-2.1035,1.1203;1.1289,-.0562,1.5808;1.8127,1.2026,-.1615;-2.2265,2.5485,-.1652;4.0461,-1.3487,-.6151;-1.4578,-.1244,-.0993;-.5367,.8859,.173;-1.0595,-1.5775,-.1056;.8715,.6136,.5981;-2.7617,.2336,-.3927;-.9796,2.2023,.1162;-3.0952,1.5805,-.4072;3.2108,1.0171,.1147;3.6789,-.312,-.2836;-3.5226,-.4997,-.6187;-.2888,3.0124,.3231;1.5556,1.6194,-1.0437;-4.1111,1.8803,-.635;3.4259,1.1601,1.1732;3.784,1.7609,-.4353; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460906/Gau-479452.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460906/" chk=opt-b3lyp-pople.chk #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 Flonicamid CONF6 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 12 12 13 14 15 15 15 10 10 10 11 11 15 19 13 14 16 9 10 12 11 13 14 17 18 20 16 21 22 1.3347 1.3367 1.3342 1.2168 1.3453 1.4372 1.009 1.3243 1.323 1.1487 1.394 1.5067 1.3836 1.4959 1.3901 1.3876 1.0806 1.0845 1.0834 1.4643 1.0896 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 13 9 9 10 8 8 11 1 1 1 2 2 3 4 4 5 8 8 14 6 6 9 6 6 12 5 5 5 16 16 21 5 5 5 6 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 15 15 15 15 19 19 14 10 12 12 11 13 13 2 3 8 3 8 8 5 9 9 14 17 17 9 18 18 12 20 20 16 21 22 21 22 22 121.0382 119.7555 117.9807 117.7617 121.6756 118.4636 119.8506 123.0594 117.8951 118.944 106.8125 107.0417 111.6324 107.6909 111.6034 111.7831 123.2981 121.9283 114.7356 118.6712 122.1635 119.1629 123.7955 116.4255 119.7737 123.4047 116.8495 119.7432 112.0784 111.2139 109.0887 108.6807 108.3334 107.2909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 7 7 16 16 15 15 1 1 -1 -2 180.0062 estimate D2E/DX2|estimate D2E/DX2 180.9955 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 15 15 19 19 11 11 11 19 19 19 14 14 13 13 10 10 12 12 9 9 9 12 12 12 9 9 10 10 8 8 13 13 8 8 11 11 8 8 17 17 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 15 15 13 13 14 14 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 4 9 4 9 16 21 22 16 21 22 9 18 12 20 11 13 11 13 1 2 3 1 2 3 14 17 14 17 4 5 4 5 6 18 6 18 6 20 6 20 3.0635 -179.1448 170.1609 -12.0474 74.3627 -47.5217 -165.6667 -92.9569 145.1587 27.0138 -0.1057 -179.2631 -0.6285 179.9525 -5.7088 177.9978 175.4542 -0.8392 -155.605 -36.1519 84.527 23.2161 142.6693 -96.6518 0.1827 179.6208 -178.6761 0.762 -56.7604 125.4143 119.4961 -58.3292 0.8394 179.97 -175.6109 3.5197 0.5882 179.9913 -178.867 0.536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 A 388 A 624 404 1113.7419376669 22 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= 388 RedAO= T EigKep= 1.63D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 7.67D-07 NBFU= 387 Berny optimization. local minimum Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00488 0.00580 0.00957 0.01666 0.01788 0.02280 0.02351 0.02362 0.02401 0.02432 0.02593 0.02987 0.05090 0.06706 0.07582 0.08146 0.09330 0.11059 0.12341 0.15590 0.15901 0.16003 0.16031 0.16315 0.16404 0.21704 0.22519 0.23195 0.23997 0.24465 0.24804 0.24922 0.25022 0.25123 0.26367 0.27433 0.31954 0.32948 0.34862 0.34997 0.35462 0.35604 0.36001 0.36522 0.38923 0.40338 0.43848 0.46142 0.48106 0.48574 0.49934 0.52391 0.56782 0.57900 0.58746 0.59401 0.61338 0.97200 1.35479 -4.60514628e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.55569 2.55551 2.55478 2.31915 2.55940 2.74365 1.91139 2.52526 2.52336 2.17753 2.64737 2.85960 2.62471 2.84201 2.64040 2.63342 2.04399 2.05080 2.05016 2.77801 2.06345 2.06160 2.11973 2.08977 2.06481 2.05235 2.12835 2.07480 2.08001 2.14901 2.05288 2.07978 1.86095 1.85962 1.94976 1.87228 1.95808 1.95701 2.14977 2.12526 2.00753 2.07148 2.11523 2.09642 2.16268 2.03322 2.08718 2.15216 2.03737 2.09364 1.96445 1.91926 1.90467 1.89091 1.89437 1.88858 3.14549 3.15051 0.01079 3.11470 3.00714 -0.17214 1.40397 -0.70598 -2.77501 -1.59440 2.57884 0.50981 -0.00559 -3.13074 -0.00206 -3.13686 -0.07327 3.12813 3.07659 -0.00519 -2.77295 -0.68431 1.42405 0.36035 2.44899 -1.72583 -0.00166 3.12840 -3.13521 -0.00516 -0.96850 2.21020 2.11241 -0.99208 0.00923 3.13390 -3.07501 0.04966 0.00562 3.14020 -3.12456 0.01002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00010 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00012 -0.00006 -0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00006 -0.00002 0.00012 -0.00009 0.00004 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00064 0.00057 -0.00104 -0.00110 -0.00026 -0.00025 -0.00025 0.00139 0.00140 0.00140 -0.00011 0.00010 -0.00008 0.00006 -0.00008 -0.00009 -0.00006 -0.00007 0.00015 0.00019 0.00010 0.00013 0.00016 0.00007 -0.00011 -0.00009 -0.00008 -0.00007 -0.00003 0.00004 -0.00001 0.00005 0.00019 -0.00003 0.00018 -0.00005 0.00019 0.00004 0.00018 0.00003 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00012 0.00003 -0.00015 0.00011 -0.00005 -0.00004 0.00003 0.00002 -0.00005 -0.00000 -0.00002 0.00002 -0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00011 -0.00016 -0.00005 -0.00006 -0.00003 0.00009 0.00008 0.00011 0.00015 -0.00014 0.00012 -0.00013 0.00006 0.00009 0.00008 0.00011 -0.00020 -0.00018 -0.00011 -0.00022 -0.00020 -0.00013 0.00013 0.00010 0.00015 0.00011 0.00021 0.00026 0.00019 0.00023 -0.00026 0.00004 -0.00024 0.00006 -0.00026 -0.00000 -0.00022 0.00004 -0.00003 -0.00002 0.00008 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00004 -0.00009 -0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00007 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00005 -0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00068 0.00056 -0.00114 -0.00126 -0.00031 -0.00031 -0.00028 0.00148 0.00148 0.00151 0.00003 -0.00004 0.00004 -0.00007 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00009 -0.00003 -0.00006 0.00003 0.00000 0.00007 0.00004 0.00018 0.00030 0.00017 0.00028 -0.00007 0.00000 -0.00006 0.00002 -0.00007 0.00004 -0.00004 0.00007 2.55566 2.55549 2.55486 2.31914 2.55945 2.74366 1.91140 2.52525 2.52337 2.17753 2.64736 2.85955 2.62472 2.84199 2.64041 2.63340 2.04399 2.05080 2.05016 2.77802 2.06343 2.06160 2.11968 2.08968 2.06472 2.05235 2.12835 2.07479 2.08002 2.14899 2.05288 2.07980 1.86102 1.85963 1.94974 1.87230 1.95806 1.95696 2.14979 2.12526 2.00750 2.07149 2.11522 2.09642 2.16268 2.03322 2.08717 2.15215 2.03737 2.09365 1.96447 1.91921 1.90466 1.89093 1.89439 1.88858 3.14548 3.15052 0.01147 3.11526 3.00600 -0.17340 1.40365 -0.70630 -2.77529 -1.59292 2.58032 0.51132 -0.00556 -3.13078 -0.00203 -3.13692 -0.07329 3.12812 3.07662 -0.00516 -2.77300 -0.68430 1.42404 0.36026 2.44896 -1.72589 -0.00163 3.12840 -3.13514 -0.00512 -0.96832 2.21049 2.11258 -0.99179 0.00916 3.13390 -3.07507 0.04967 0.00555 3.14024 -3.12460 0.01009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001465 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.164519e-08 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 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 12 12 13 14 15 15 15 10 10 10 11 11 15 19 13 14 16 9 10 12 11 13 14 17 18 20 16 21 22 1.3524 1.3523 1.3519 1.2272 1.3544 1.4519 1.0115 1.3363 1.3353 1.1523 1.4009 1.5132 1.3889 1.5039 1.3972 1.3935 1.0816 1.0852 1.0849 1.4701 1.0919 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 13 9 9 10 8 8 11 1 1 1 2 2 3 4 4 5 8 8 14 6 6 9 6 6 12 5 5 5 16 16 21 5 5 5 6 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 15 15 15 15 19 19 14 10 12 12 11 13 13 2 3 8 3 8 8 5 9 9 14 17 17 9 18 18 12 20 20 16 21 22 21 22 22 121.4514 119.735 118.3048 117.5909 121.9452 118.8772 119.1759 123.1292 117.6211 119.1626 106.6247 106.5481 111.713 107.2739 112.1897 112.1282 123.1726 121.7682 115.0229 118.6869 121.194 120.1158 123.9123 116.4947 119.5864 123.3094 116.7327 119.9567 112.5547 109.9653 109.1293 108.3412 108.5394 108.2075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 7 16 15 1 -1 180.2235 -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 15 15 19 19 11 11 11 19 19 19 14 14 13 13 10 10 12 12 9 9 9 12 12 12 9 9 10 10 8 8 13 13 8 8 11 11 8 8 17 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 11 11 11 11 15 15 15 15 15 15 13 13 14 14 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 4 9 4 9 16 21 22 16 21 22 9 18 12 20 11 13 11 13 1 2 3 1 2 3 14 17 14 17 4 5 4 5 6 18 6 18 6 20 6 0.6182 178.459 172.2966 -9.8627 80.4414 -40.4497 -158.9965 -91.3522 147.7567 29.2099 -0.3203 -179.3781 -0.1183 -179.7286 -4.1979 179.2288 176.2758 -0.2976 -158.8784 -39.2082 81.5921 20.6466 140.3168 -98.8829 -0.0948 179.2439 -179.6346 -0.2958 -55.4909 126.6349 121.0322 -56.8419 0.5288 179.5591 -176.1852 2.8451 0.322 179.9203 -179.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0205252755 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8794,-2.3092,-.8631;.1731,-1.7478,-.5939;-1.0862,-2.1035,1.1203;1.1289,-.0562,1.5808;1.8127,1.2026,-.1615;-2.2265,2.5485,-.1652;4.0461,-1.3487,-.6151;-1.4578,-.1244,-.0993;-.5367,.8859,.173;-1.0595,-1.5775,-.1055;.8715,.6136,.5981;-2.7617,.2336,-.3927;-.9796,2.2023,.1162;-3.0952,1.5805,-.4072;3.2108,1.0171,.1147;3.6789,-.312,-.2836;-3.5226,-.4997,-.6186;-.2888,3.0124,.3231;1.5556,1.6194,-1.0437;-4.1111,1.8803,-.635;3.426,1.1601,1.1732;3.784,1.7609,-.4353; 0.000000 2.144787 0.000000 2.146001 2.156536 0.000000 4.483073 2.916231 3.051189 0.000000 5.143526 3.402970 4.579988 2.255593 0.000000 4.919843 4.939693 4.959255 4.592594 4.257533 0.000000 6.007902 3.893565 5.470015 3.873296 3.420957 7.398394 0.000000 2.352529 2.353698 2.354223 3.085158 3.529954 2.782049 5.661926 0.000000 3.617281 2.833462 3.183693 2.375680 2.394103 2.394589 5.159118 1.393990 0.000000 1.334701 1.336657 1.334211 3.153883 3.997647 4.288322 5.136001 1.506728 2.533629 0.000000 4.271325 2.735785 3.389284 1.216814 1.345261 3.731520 3.924309 2.540908 1.495950 3.004031 0.000000 2.732262 3.546743 3.249407 4.372142 4.681609 2.386900 6.992780 1.383650 2.386675 2.502015 3.784978 0.000000 4.703429 4.175731 4.422627 3.419334 2.978833 1.324312 6.196950 2.385102 1.390081 3.787174 2.486553 2.703879 0.000000 4.100643 4.668392 4.465539 4.947088 4.928501 1.322991 7.721443 2.383781 2.713806 3.769332 4.204734 1.387641 2.266342 0.000000 6.158717 4.168277 5.404897 2.763286 1.437180 5.655811 2.612876 4.810863 3.750265 5.001549 2.422592 6.045028 4.354823 6.352577 0.000000 5.934534 3.801127 5.280713 3.169208 2.406594 6.562812 1.148672 5.143396 4.406219 4.907663 3.084724 6.464589 5.308804 7.034535 1.464301 0.000000 2.456409 3.900799 3.395915 5.164346 5.618874 3.343249 7.616116 2.161947 3.385569 2.737113 4.693334 1.080589 3.782571 2.134148 6.940960 7.211698 0.000000 5.679386 4.869642 5.238617 3.606633 2.815344 2.051408 6.220126 3.374019 2.146085 4.673792 2.678827 3.788051 1.084500 3.234096 4.033829 5.211707 4.866094 0.000000 5.221650 3.667706 5.051913 3.142884 1.008997 3.992450 3.898163 3.607402 2.529057 4.235451 2.043312 4.580803 2.848266 4.694317 2.108144 2.969230 5.519021 2.685177 0.000000 4.752231 5.614125 5.301060 6.009703 5.981123 2.053962 8.772979 3.368290 3.797017 4.642037 5.286813 2.142654 3.236340 1.083393 7.410576 8.100158 2.451711 4.099889 5.687382 0.000000 6.657996 4.707440 5.568941 2.631005 2.094243 5.972390 3.142714 5.207696 4.096148 5.408217 2.674879 6.449650 4.648925 6.723067 1.089556 2.086463 7.365326 4.237083 2.936588 7.784252 0.000000 6.987284 5.037361 6.408718 3.796857 2.067074 6.067910 3.125799 5.580624 4.450174 5.891748 3.296517 6.721667 4.815701 6.881591 1.088270 2.081106 7.650489 4.327683 2.314246 7.898464 1.753943 0.000000 C9H6F3N3O 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.709,2.4498,-.696;-.3036,1.727,-.5304;.863,2.0991,1.2448;-1.2063,-.1245,1.534;-1.7301,-1.3527,-.2839;2.3967,-2.3949,-.1853;-4.1321,1.044,-.7191;1.4264,.2084,-.0397;.5751,-.8782,.1547;.92,1.6269,-.0018;-.8639,-.7296,.5353;2.7634,-.039,-.2965;1.1179,-2.1545,.0612;3.1979,-1.3556,-.3533;-3.1473,-1.2833,-.0551;-3.6998,.0237,-.4164;3.4743,.7577,-.4622;.4833,-3.0217,.2075;-1.4109,-1.7102,-1.1718;4.241,-1.5692,-.5533;-3.3888,-1.4882,.9874;-3.6426,-2.0426,-.6572; 0.7845136 0.4298007 0.3128327 -24.72847 -24.72768 -24.72575 -19.11874 -14.36747 -14.33489 -14.32704 -10.44512 -10.30368 -10.25612 -10.23497 -10.23048 -10.22733 -10.22635 -10.22079 -10.20579 -1.34459 -1.25193 -1.25035 -1.07842 -0.97897 -0.96594 -0.92747 -0.86313 -0.80870 -0.76938 -0.74276 -0.67980 -0.66860 -0.63008 -0.61864 -0.61452 -0.60262 -0.56641 -0.53988 -0.53013 -0.50636 -0.49705 -0.49554 -0.49034 -0.47123 -0.45962 -0.45705 -0.44927 -0.44029 -0.43422 -0.42893 -0.41938 -0.40815 -0.39921 -0.38981 -0.36111 -0.34943 -0.32451 -0.30498 -0.29695 -0.28897 -0.27942 -0.07136 -0.04865 -0.00819 -0.00142 0.01090 0.01319 0.01780 0.02658 0.02927 0.03584 0.04272 0.04908 0.05487 0.06134 0.06188 0.06605 0.08129 0.08638 0.08987 0.09317 0.09549 0.10337 0.10579 0.11480 0.11661 0.12520 0.12797 0.12912 0.13586 0.14298 0.14488 0.15770 0.15961 0.16738 0.17053 0.17323 0.17728 0.18216 0.18738 0.19708 0.19831 0.20300 0.20657 0.21112 0.21582 0.21802 0.22022 0.22317 0.22845 0.23350 0.23711 0.24194 0.24571 0.24868 0.25395 0.25652 0.25835 0.26446 0.27247 0.27729 0.28082 0.28367 0.28749 0.29672 0.30642 0.31238 0.31364 0.32738 0.33202 0.33466 0.34195 0.34511 0.35384 0.35648 0.35846 0.37271 0.38393 0.38755 0.39724 0.40674 0.41142 0.41904 0.43629 0.44248 0.46243 0.47943 0.49338 0.49450 0.50530 0.50809 0.52878 0.53843 0.55001 0.56575 0.57276 0.57772 0.58152 0.59716 0.60457 0.61806 0.62941 0.63392 0.63843 0.65022 0.66083 0.66670 0.67391 0.69032 0.69767 0.70041 0.70402 0.72414 0.72794 0.73473 0.74037 0.74382 0.76648 0.77721 0.78890 0.79955 0.81091 0.82623 0.83025 0.85706 0.86815 0.87344 0.89360 0.89884 0.91080 0.91607 0.92347 0.93423 0.95051 0.96216 0.99774 1.00698 1.02134 1.04518 1.05447 1.06098 1.07567 1.08800 1.10759 1.12428 1.12596 1.14013 1.17504 1.18050 1.20820 1.22068 1.24087 1.25394 1.27795 1.30052 1.31033 1.33908 1.35592 1.36981 1.38503 1.40336 1.41282 1.43034 1.43987 1.45337 1.45884 1.46793 1.47582 1.48293 1.50002 1.51418 1.51757 1.52541 1.53152 1.55806 1.57091 1.58291 1.59425 1.61314 1.62138 1.63258 1.65704 1.68383 1.69447 1.71055 1.72777 1.73842 1.74364 1.76646 1.78037 1.79678 1.80665 1.82067 1.84160 1.85652 1.87709 1.89881 1.92145 1.94593 1.96486 1.97034 1.97601 2.00886 2.02695 2.04449 2.06937 2.07096 2.07775 2.09272 2.09485 2.11588 2.14673 2.15204 2.18225 2.19982 2.22721 2.24002 2.31193 2.35427 2.38698 2.39734 2.43600 2.44327 2.47431 2.50307 2.53427 2.56953 2.58260 2.61027 2.62542 2.66327 2.68118 2.71974 2.73721 2.74802 2.76132 2.77344 2.79266 2.80914 2.83534 2.84264 2.85511 2.88308 2.88860 2.90035 2.90968 2.92615 2.93528 2.94986 2.95684 2.95988 2.98142 2.98912 3.02532 3.03956 3.05663 3.09954 3.17297 3.18421 3.22693 3.25545 3.35552 3.36420 3.41451 3.44899 3.49785 3.59572 3.61646 3.62903 3.67040 3.70183 3.73613 3.74883 3.75586 3.76454 3.77442 3.78681 3.79593 3.81627 3.85338 3.91790 3.92323 3.93338 3.95173 3.97092 3.97515 4.01681 4.05863 4.07558 4.13581 4.18917 4.21564 4.22669 4.42414 4.44565 4.58645 4.70677 4.84787 4.93310 4.95622 4.96588 5.12613 5.24234 5.25523 5.77624 6.32448 6.35642 6.36695 6.38072 6.39146 6.44881 6.47412 6.76134 6.78052 23.52975 23.65559 23.82197 23.88446 23.92909 23.99653 24.08331 24.12554 24.33557 35.59917 35.66416 35.87301 50.02553 66.75237 66.76049 66.81626 1-A. 2.4047 -6.8151 -3.1264 7.8742 -88.2867 -94.4453 -95.0872 25.8776 -1.2984 3.0411 4.3197 -1.8389 -2.4808 25.8776 -1.2984 3.0411 97.2345 30.5627 -9.5512 -28.6288 -51.6146 9.8620 5.4504 2.7698 2.2933 -12.5278 -2868.5697 -1332.8490 -314.3577 368.7461 -130.8649 179.6224 5.8754 4.0104 6.3155 -746.0748 -540.5070 -260.2102 47.5715 1.7843 38.1448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9963,-2.3444,-.7679;.1037,-1.8303,-.595;-1.1105,-2.0904,1.194;1.1259,-.1053,1.5704;1.83,1.1797,-.1652;-2.2234,2.5666,-.1964;4.2148,-1.244,-.7534;-1.4819,-.1268,-.0964;-.5401,.8765,.1662;-1.1176,-1.5952,-.064;.8738,.5864,.5885;-2.7853,.2408,-.4049;-.9709,2.2038,.0955;-3.1077,1.5961,-.4395;3.2409,1.0214,.1387;3.7849,-.2515,-.3562;-3.5395,-.5023,-.6259;-.2696,3.0064,.3001;1.5741,1.6408,-1.0283;-4.1192,1.9063,-.6794;3.3969,1.065,1.2186;3.7992,1.8388,-.3197; 0.000000 2.168936 0.000000 2.167546 2.177671 0.000000 4.497715 2.951142 3.013923 0.000000 5.236729 3.496416 4.603003 2.271431 0.000000 4.949375 4.990706 4.985973 4.634529 4.284241 0.000000 6.307856 4.155722 5.733032 4.029705 3.450810 7.502166 0.000000 2.373426 2.379995 2.378829 3.095049 3.560948 2.795451 5.842281 0.000000 3.656145 2.884562 3.191292 2.389846 2.412314 2.412769 5.286975 1.400927 0.000000 1.352412 1.352319 1.351934 3.150256 4.049526 4.308269 5.388244 1.513236 2.548691 0.000000 4.320589 2.798980 3.386688 1.227243 1.354377 3.759036 4.039027 2.554867 1.503926 3.025066 0.000000 2.727147 3.559723 3.285701 4.395334 4.715928 2.401826 7.164330 1.388935 2.402315 2.503644 3.807310 0.000000 4.741654 4.231476 4.434727 3.450216 2.993585 1.336311 6.284885 2.393719 1.397240 3.805195 2.502400 2.719577 0.000000 4.107342 4.698633 4.499697 4.985753 4.962815 1.335304 7.860291 2.393601 2.734429 3.779647 4.234253 1.393546 2.285095 0.000000 6.291121 4.302541 5.452615 2.791470 1.451875 5.688454 2.622331 4.865993 3.783856 5.087578 2.448326 6.100758 4.374777 6.400692 0.000000 6.162094 4.012519 5.454266 3.286849 2.430298 6.638278 1.152300 5.274605 4.500088 5.091632 3.173122 6.588729 5.371169 7.136367 1.470062 0.000000 2.407253 3.877825 3.425551 5.171820 5.645654 3.366766 7.790779 2.157611 3.394874 2.715876 4.705121 1.081634 3.800230 2.150461 6.991418 7.333626 0.000000 5.723011 4.932908 5.242467 3.639185 2.821581 2.063344 6.267835 3.382866 2.151128 4.693188 2.691969 3.804513 1.085236 3.254365 4.036018 5.242408 4.884775 0.000000 5.357034 3.794541 5.105673 3.162789 1.011462 3.996304 3.920638 3.651319 2.545797 4.318228 2.053365 4.620956 2.838436 4.718920 2.126883 2.986629 5.559174 2.651122 0.000000 4.752186 5.639374 5.341920 6.051417 6.015455 2.064785 8.909922 3.380703 3.819105 4.652882 5.317943 2.151475 3.255937 1.084896 7.458105 8.199701 2.478015 4.121803 5.710204 0.000000 6.682519 4.745121 5.502112 2.578886 2.093534 5.987026 3.144755 5.191491 4.079540 5.394578 2.644142 6.444664 4.651360 6.733523 1.091929 2.088929 7.346556 4.249144 2.949953 7.797528 0.000000 7.161620 5.214905 6.468052 3.807756 2.082360 6.067733 3.140873 5.639499 4.471272 6.002763 3.309286 6.776218 4.802026 6.912254 1.090950 2.090720 7.709242 4.278143 2.343611 7.926925 1.768307 0.000000 C9H6F3N3O 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8702,2.4255,-.6676;-.2051,1.8046,-.5592;.9503,2.0848,1.2653;-1.1928,-.0162,1.5427;-1.789,-1.2957,-.2368;2.3281,-2.4797,-.1932;-4.2767,1.0197,-.8351;1.4508,.1709,-.056;.5542,-.8833,.1615;1.013,1.6185,-.0022;-.8825,-.6728,.5534;2.7781,-.1249,-.3386;1.0522,-2.1858,.074;3.1686,-1.4615,-.3932;-3.2131,-1.214,.0341;-3.8076,.0411,-.4479;3.4995,.6593,-.5247;.3871,-3.0263,.2438;-1.4893,-1.7244,-1.1025;4.1999,-1.7161,-.6136;-3.3931,-1.2892,1.1085;-3.7185,-2.0477,-.4554; 0.7711131 0.4129116 0.3034941 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= 403 403 403 403 403 MxSgAt= 22 MxSgA2= 22. 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= 388 RedAO= T EigKep= 1.66D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.27D-07 NBFU= 387 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= 403 403 403 403 403 MxSgAt= 22 MxSgA2= 22. 1 9.46084210e-01 -2.68125843e+00 -1.23003481e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.010217849 -0.008689718 -0.008483968 0.013722417 -0.003212119 -0.005327242 -0.000024699 -0.006883944 0.014447906 0.003711048 -0.008990483 0.013508538 -0.000284236 0.004386522 -0.004393679 -0.003334820 0.012119593 -0.000113737 0.002749939 -0.007895206 -0.002378861 -0.000959859 0.000810630 -0.000924792 0.001799172 -0.000886681 0.001272116 -0.002727854 0.011882149 -0.000565681 -0.006663779 0.005001117 -0.006946602 -0.004273917 -0.003287714 -0.000966731 0.008249118 0.003387607 0.002052931 -0.009013248 -0.003156723 -0.002286475 0.007941414 0.001137378 0.000318506 -0.000023898 0.004015382 0.001686771 0.000710471 -0.002132624 -0.000255744 0.001065929 0.000142319 0.000335960 -0.001113117 0.001192382 -0.001537368 -0.001344994 0.000280018 -0.000337466 -0.001067436 -0.000597632 0.002196572 0.001100200 0.001377747 -0.001300954 0.014447906 0.005333071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -885.865232328541 -885.865233355933 -0.000001027392 -885.865233350081 0.000000005852 -885.865233370064 -0.000000019983 -885.865233370756 -0.000000000692 -885.865233371036 -0.000000000280 -885.865233371064 -0.000000000028 -885.865233371077 -0.000000000012 -885.865233371 8 8.827264210648e+02 -4.285066001448e+03 1.414078828431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549413250 LenY= 7549249593 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) PT10274S 2024-08-21T21:15:59.000 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 F F F O N N N C C C C C C C C C H H H H H H -0.132752 -0.078390 -0.065255 -0.332000 -0.036232 -0.102048 -0.402063 0.625273 0.318249 0.287071 -0.787131 0.362646 -0.874676 -0.163349 -0.173503 0.214086 0.184135 0.174948 0.329449 0.177269 0.240806 0.233465 -0.00000 -24.72828 -24.72790 -24.72498 -19.11956 -14.36964 -14.33864 -14.32891 -10.44883 -10.30748 -10.25895 -10.23952 -10.23404 -10.23010 -10.22956 -10.22549 -10.20890 -1.33425 -1.24657 -1.24404 -1.07240 -0.97399 -0.96117 -0.92670 -0.86162 -0.80729 -0.76836 -0.74195 -0.67858 -0.66534 -0.62720 -0.61286 -0.60977 -0.59977 -0.56522 -0.53810 -0.52738 -0.50434 -0.49565 -0.49231 -0.48756 -0.47168 -0.45888 -0.45537 -0.44810 -0.43927 -0.43286 -0.42794 -0.41808 -0.40944 -0.39999 -0.39038 -0.36094 -0.34971 -0.32433 -0.30545 -0.29649 -0.28997 -0.28068 -0.07534 -0.05173 -0.01037 -0.00259 0.00933 0.01279 0.01621 0.02561 0.02886 0.03517 0.04212 0.04913 0.05403 0.05993 0.06111 0.06569 0.08087 0.08475 0.08765 0.09141 0.09207 0.10183 0.10508 0.10971 0.11544 0.12040 0.12615 0.12675 0.13655 0.14008 0.14546 0.15598 0.15860 0.16434 0.16777 0.17112 0.17623 0.17863 0.18585 0.19134 0.19585 0.20044 0.20425 0.20773 0.21344 0.21555 0.21705 0.22199 0.22491 0.22838 0.23475 0.23924 0.24375 0.24488 0.25354 0.25418 0.25894 0.26109 0.27225 0.27339 0.27981 0.28225 0.28456 0.29403 0.30488 0.31041 0.31308 0.32234 0.32749 0.33203 0.33872 0.34430 0.35056 0.35228 0.35455 0.36905 0.37748 0.38853 0.39523 0.40169 0.40716 0.41648 0.43286 0.44589 0.46377 0.47322 0.49043 0.49190 0.50193 0.50418 0.52236 0.53701 0.54766 0.56175 0.57178 0.57539 0.57704 0.59190 0.60502 0.61192 0.62557 0.62808 0.63569 0.64485 0.65427 0.65947 0.67551 0.68688 0.69457 0.69851 0.70376 0.72242 0.72790 0.72918 0.73796 0.74045 0.76470 0.77579 0.78262 0.79360 0.81039 0.82895 0.82994 0.85843 0.86551 0.87089 0.88705 0.89691 0.91032 0.91817 0.92289 0.93502 0.94752 0.96116 0.99753 1.00741 1.01769 1.04011 1.04821 1.05979 1.06939 1.08791 1.10205 1.11772 1.13141 1.13847 1.16632 1.17677 1.20972 1.21535 1.23894 1.25029 1.27687 1.29457 1.30334 1.33793 1.35149 1.36883 1.37798 1.40286 1.41350 1.43202 1.43953 1.44560 1.45289 1.46825 1.47508 1.48060 1.49496 1.50772 1.51464 1.51587 1.53133 1.55071 1.56396 1.57333 1.58699 1.60604 1.61500 1.62091 1.65023 1.67549 1.68431 1.70976 1.72220 1.72917 1.73706 1.76237 1.76992 1.79281 1.79373 1.81292 1.83482 1.84851 1.86681 1.88765 1.91437 1.93991 1.95209 1.96188 1.96936 2.00041 2.02545 2.04027 2.06015 2.06709 2.07258 2.08665 2.09133 2.10829 2.13780 2.14749 2.17648 2.19033 2.22363 2.23545 2.30570 2.34051 2.37485 2.38526 2.41909 2.43494 2.46458 2.49158 2.51626 2.55447 2.57652 2.59778 2.61634 2.65303 2.67134 2.71198 2.73122 2.73729 2.75021 2.76743 2.78772 2.80172 2.82129 2.83213 2.84498 2.87547 2.88051 2.88920 2.90099 2.91366 2.91764 2.93022 2.94027 2.94395 2.96550 2.97318 3.01526 3.02048 3.03931 3.09457 3.15565 3.17084 3.20919 3.23665 3.33911 3.35110 3.39425 3.43223 3.48297 3.57818 3.60000 3.61539 3.65710 3.70481 3.73750 3.74243 3.74929 3.76180 3.77059 3.78261 3.78737 3.81301 3.84041 3.90589 3.91327 3.91794 3.94552 3.95721 3.95858 4.01333 4.04769 4.06605 4.11097 4.16078 4.19355 4.20273 4.41547 4.43414 4.57505 4.68692 4.82560 4.91377 4.93250 4.94446 5.12144 5.21839 5.24724 5.76416 6.31591 6.35319 6.36433 6.37778 6.38773 6.44165 6.46701 6.72942 6.74643 23.50103 23.64161 23.80721 23.85414 23.90661 23.97124 24.05188 24.09821 24.31371 35.58251 35.63918 35.86244 50.01399 66.74897 66.75949 66.81475 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 F F F O N N N C C C C C C C C C H H H H H H -0.139539 -0.081840 -0.072436 -0.344257 -0.051292 -0.101391 -0.397272 0.630098 0.329630 0.275861 -0.759472 0.363363 -0.856599 -0.186192 -0.158487 0.193051 0.186347 0.179422 0.333757 0.181394 0.240912 0.234942 -0.00000 9.46878553e-01 -2.80073788e+00 -1.06813601e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4067 -7.1188 -2.7149 7.9900 -88.6341 -95.2678 -95.9561 25.2691 -3.6924 2.6134 4.6519 -1.9818 -2.6701 25.2691 -3.6924 2.6134 110.0547 32.7464 -7.5298 -28.9443 -57.3662 17.2110 8.5838 2.4230 2.9230 -12.3135 -3020.0371 -1361.9615 -328.7664 370.8992 -177.4488 184.9473 5.2984 -2.8847 4.3793 -763.5815 -568.2408 -267.5731 54.9035 -1.6907 40.7520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -885.8652334 5.582E-9 1.026E-5 5.1602791,-3.2477353,-1.9125438,18.4358261,3.2149528,-1.632388 C01 [X(C9H6F3N3O1)] -0.7797398 2.8662254 -1.0287779 -0.000004275 0.000010678 -0.000007258 -0.000006371 0.000015024 -0.000003921 0.000002843 -0.000002335 -0.000008975 0.000004632 -0.000015333 -0.000002929 -0.000002561 0.000040029 0.000012841 0.000009696 -0.000002572 0.000013984 -0.000000325 0.000002646 -0.000014017 -0.000014451 -0.000008393 -0.000004346 0.000016256 0.000005530 0.000005406 0.000013508 -0.000024032 -0.000012905 -0.000013444 -0.000024199 0.000002543 0.000007038 0.000004933 0.000001758 -0.000014823 0.000013231 0.000008401 -0.000004230 0.000006831 0.000005256 0.000000548 -0.000011538 -0.000007806 0.000001373 -0.000000010 -0.000008443 -0.000002460 0.000000117 0.000004061 0.000002929 -0.000003005 0.000014140 0.000004767 -0.000009209 -0.000009719 -0.000001882 0.000001718 0.000011150 0.000000849 -0.000004928 -0.000001443 0.000000379 0.000004819 0.000002222 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9963,-2.3444,-.7679;.1037,-1.8303,-.595;-1.1105,-2.0904,1.194;1.1259,-.1053,1.5704;1.83,1.1797,-.1652;-2.2234,2.5666,-.1964;4.2148,-1.244,-.7534;-1.4819,-.1268,-.0964;-.5401,.8765,.1662;-1.1176,-1.5952,-.064;.8738,.5864,.5885;-2.7853,.2408,-.4049;-.9709,2.2038,.0955;-3.1077,1.5961,-.4395;3.2409,1.0214,.1387;3.7849,-.2515,-.3562;-3.5395,-.5023,-.6259;-.2696,3.0064,.3001;1.5741,1.6408,-1.0283;-4.1192,1.9063,-.6794;3.3968,1.065,1.2186;3.7992,1.8388,-.3197; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Flonicamid CONF6 octanol EM64L-G16RevC.01 60 C1[X(C9H6F3N3O)] 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9963,-2.3444,-.7679;.1037,-1.8303,-.595;-1.1105,-2.0904,1.194;1.1259,-.1053,1.5704;1.83,1.1797,-.1652;-2.2234,2.5666,-.1964;4.2148,-1.244,-.7534;-1.4819,-.1268,-.0964;-.5401,.8765,.1662;-1.1176,-1.5952,-.064;.8738,.5864,.5885;-2.7853,.2408,-.4049;-.9709,2.2038,.0955;-3.1077,1.5961,-.4395;3.2409,1.0214,.1387;3.7849,-.2515,-.3562;-3.5395,-.5023,-.6259;-.2696,3.0064,.3001;1.5741,1.6408,-1.0283;-4.1192,1.9063,-.6794;3.3969,1.065,1.2186;3.7992,1.8388,-.3197; Optimization Flonicamid CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 12 12 13 14 15 15 15 10 10 10 11 11 15 19 13 14 16 9 10 12 11 13 14 17 18 20 16 21 22 1.3524 1.3523 1.3519 1.2272 1.3544 1.4519 1.0115 1.3363 1.3353 1.1523 1.4009 1.5132 1.3889 1.5039 1.3972 1.3935 1.0816 1.0852 1.0849 1.4701 1.0919 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 15 13 9 9 10 8 8 11 1 1 1 2 2 3 4 4 5 8 8 14 6 6 9 6 6 12 5 5 5 16 16 21 5 5 5 6 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 15 15 15 15 19 19 14 10 12 12 11 13 13 2 3 8 3 8 8 5 9 9 14 17 17 9 18 18 12 20 20 16 21 22 21 22 22 121.4514 119.735 118.3048 117.5909 121.9452 118.8772 119.1759 123.1292 117.6211 119.1626 106.6247 106.5481 111.713 107.2739 112.1897 112.1282 123.1726 121.7682 115.0229 118.6869 121.194 120.1158 123.9123 116.4947 119.5864 123.3094 116.7327 119.9567 112.5547 109.9653 109.1293 108.3412 108.5394 108.2075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 7 7 16 16 15 15 1 1 -1 -2 180.2235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5108 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 15 15 19 19 11 11 11 19 19 19 14 14 13 13 10 10 12 12 9 9 9 12 12 12 9 9 10 10 8 8 13 13 8 8 11 11 8 8 17 17 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 15 15 13 13 14 14 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 4 9 4 9 16 21 22 16 21 22 9 18 12 20 11 13 11 13 1 2 3 1 2 3 14 17 14 17 4 5 4 5 6 18 6 18 6 20 6 20 0.6182 178.459 172.2966 -9.8627 80.4414 -40.4497 -158.9965 -91.3522 147.7567 29.2099 -0.3203 -179.3781 -0.1183 -179.7286 -4.1979 179.2288 176.2758 -0.2976 -158.8784 -39.2082 81.5921 20.6466 140.3168 -98.8829 -0.0948 179.2439 -179.6346 -0.2958 -55.4909 126.6349 121.0322 -56.8419 0.5288 179.5591 -176.1852 2.8451 0.322 179.9203 -179.0241 0.5742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00164 0.00349 0.00436 0.00651 0.01576 0.01677 0.01856 0.02056 0.02310 0.02608 0.02876 0.03538 0.03920 0.05056 0.06186 0.06278 0.07568 0.09501 0.11342 0.11671 0.12102 0.12334 0.12841 0.13460 0.13623 0.17142 0.17487 0.19347 0.19778 0.20034 0.20499 0.20870 0.22460 0.22721 0.23290 0.23812 0.23894 0.25677 0.29808 0.32463 0.32833 0.33471 0.33942 0.34499 0.34975 0.35472 0.35660 0.36467 0.38633 0.39385 0.43805 0.45517 0.46385 0.46514 0.47749 0.50819 0.51068 0.54374 0.77932 1.25188 Angle between quadratic step and forces= 68.78 degrees. 1 2 0.00051420 0.00000040 0.00000025 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.55569 2.55551 2.55478 2.31915 2.55940 2.74365 1.91139 2.52526 2.52336 2.17753 2.64737 2.85960 2.62471 2.84201 2.64040 2.63342 2.04399 2.05080 2.05016 2.77801 2.06345 2.06160 2.11973 2.08977 2.06481 2.05235 2.12835 2.07480 2.08001 2.14901 2.05288 2.07978 1.86095 1.85962 1.94976 1.87228 1.95808 1.95701 2.14977 2.12526 2.00753 2.07148 2.11523 2.09642 2.16268 2.03322 2.08718 2.15216 2.03737 2.09364 1.96445 1.91926 1.90467 1.89091 1.89437 1.88858 3.14549 3.15051 0.01079 3.11470 3.00714 -0.17214 1.40397 -0.70598 -2.77501 -1.59440 2.57884 0.50981 -0.00559 -3.13074 -0.00206 -3.13686 -0.07327 3.12813 3.07659 -0.00519 -2.77295 -0.68431 1.42405 0.36035 2.44899 -1.72583 -0.00166 3.12840 -3.13521 -0.00516 -0.96850 2.21020 2.11241 -0.99208 0.00923 3.13390 -3.07501 0.04966 0.00562 3.14020 -3.12456 0.01002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00011 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00010 -0.00014 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00004 0.00001 -0.00003 0.00003 -0.00007 0.00003 -0.00001 0.00008 -0.00007 0.00002 -0.00002 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00094 0.00078 -0.00168 -0.00185 -0.00059 -0.00060 -0.00052 0.00200 0.00199 0.00207 0.00007 0.00007 0.00006 0.00003 0.00007 -0.00003 0.00017 0.00007 -0.00026 -0.00027 -0.00027 -0.00037 -0.00038 -0.00037 0.00004 0.00008 0.00014 0.00018 0.00052 0.00069 0.00062 0.00079 -0.00013 -0.00013 -0.00022 -0.00022 -0.00011 -0.00009 -0.00015 -0.00012 -0.00001 -0.00003 -0.00002 -0.00002 0.00011 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00010 -0.00014 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00004 0.00001 -0.00003 0.00003 -0.00007 0.00003 -0.00001 0.00008 -0.00007 0.00002 -0.00002 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00094 0.00078 -0.00168 -0.00185 -0.00059 -0.00060 -0.00052 0.00200 0.00199 0.00207 0.00007 0.00007 0.00006 0.00003 0.00007 -0.00003 0.00017 0.00007 -0.00026 -0.00027 -0.00027 -0.00037 -0.00038 -0.00037 0.00004 0.00008 0.00014 0.00018 0.00052 0.00069 0.00062 0.00079 -0.00013 -0.00013 -0.00022 -0.00022 -0.00011 -0.00009 -0.00015 -0.00012 2.55568 2.55548 2.55477 2.31914 2.55951 2.74366 1.91141 2.52524 2.52336 2.17753 2.64741 2.85964 2.62469 2.84198 2.64043 2.63343 2.04400 2.05080 2.05016 2.77802 2.06344 2.06161 2.11964 2.08967 2.06467 2.05236 2.12831 2.07479 2.08006 2.14897 2.05287 2.07983 1.86100 1.85962 1.94973 1.87231 1.95801 1.95703 2.14976 2.12533 2.00746 2.07150 2.11522 2.09642 2.16268 2.03324 2.08715 2.15215 2.03739 2.09363 1.96452 1.91919 1.90466 1.89092 1.89439 1.88855 3.14549 3.15055 0.01173 3.11547 3.00546 -0.17399 1.40338 -0.70658 -2.77553 -1.59239 2.58083 0.51188 -0.00552 -3.13067 -0.00201 -3.13682 -0.07320 3.12810 3.07676 -0.00512 -2.77321 -0.68459 1.42378 0.35999 2.44861 -1.72620 -0.00161 3.12848 -3.13507 -0.00498 -0.96798 2.21088 2.11303 -0.99129 0.00910 3.13377 -3.07523 0.04944 0.00551 3.14011 -3.12471 0.00990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002478 0.000514 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.399164e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 404 A 388 A 388 624 404 58 58 1102.4101217924 22 22 22 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 -0.0203313260 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.168936 0.000000 2.167546 2.177671 0.000000 4.497715 2.951142 3.013923 0.000000 5.236729 3.496416 4.603003 2.271431 0.000000 4.949375 4.990706 4.985973 4.634529 4.284241 0.000000 6.307856 4.155722 5.733032 4.029705 3.450810 7.502166 0.000000 2.373426 2.379995 2.378829 3.095049 3.560948 2.795451 5.842281 0.000000 3.656145 2.884562 3.191292 2.389846 2.412314 2.412769 5.286975 1.400927 0.000000 1.352412 1.352319 1.351934 3.150256 4.049526 4.308269 5.388244 1.513236 2.548691 0.000000 4.320589 2.798980 3.386688 1.227243 1.354377 3.759036 4.039027 2.554867 1.503926 3.025066 0.000000 2.727147 3.559723 3.285701 4.395334 4.715928 2.401826 7.164330 1.388935 2.402315 2.503644 3.807310 0.000000 4.741654 4.231476 4.434727 3.450216 2.993585 1.336311 6.284885 2.393719 1.397240 3.805195 2.502400 2.719577 0.000000 4.107342 4.698633 4.499697 4.985753 4.962815 1.335304 7.860291 2.393601 2.734429 3.779647 4.234253 1.393546 2.285095 0.000000 6.291121 4.302541 5.452615 2.791470 1.451875 5.688454 2.622331 4.865993 3.783856 5.087578 2.448326 6.100758 4.374777 6.400692 0.000000 6.162094 4.012519 5.454266 3.286849 2.430298 6.638278 1.152300 5.274605 4.500088 5.091632 3.173122 6.588729 5.371169 7.136367 1.470062 0.000000 2.407253 3.877825 3.425551 5.171820 5.645654 3.366766 7.790779 2.157611 3.394874 2.715876 4.705121 1.081634 3.800230 2.150461 6.991418 7.333626 0.000000 5.723011 4.932908 5.242467 3.639185 2.821581 2.063344 6.267835 3.382866 2.151128 4.693188 2.691969 3.804513 1.085236 3.254365 4.036018 5.242408 4.884775 0.000000 5.357034 3.794541 5.105673 3.162789 1.011462 3.996304 3.920638 3.651319 2.545797 4.318228 2.053365 4.620956 2.838436 4.718920 2.126883 2.986629 5.559174 2.651122 0.000000 4.752186 5.639374 5.341920 6.051417 6.015455 2.064785 8.909922 3.380703 3.819105 4.652882 5.317943 2.151475 3.255937 1.084896 7.458105 8.199701 2.478015 4.121803 5.710204 0.000000 6.682519 4.745121 5.502112 2.578886 2.093534 5.987026 3.144755 5.191491 4.079540 5.394578 2.644142 6.444664 4.651360 6.733523 1.091929 2.088929 7.346556 4.249144 2.949953 7.797528 0.000000 7.161620 5.214905 6.468052 3.807756 2.082360 6.067733 3.140873 5.639499 4.471272 6.002763 3.309286 6.776218 4.802026 6.912254 1.090950 2.090720 7.709242 4.278143 2.343611 7.926925 1.768307 0.000000 C9H6F3N3O 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8702,2.4255,-.6676;-.2051,1.8046,-.5592;.9503,2.0848,1.2653;-1.1928,-.0162,1.5427;-1.789,-1.2957,-.2368;2.3281,-2.4797,-.1932;-4.2767,1.0197,-.8351;1.4508,.1709,-.056;.5542,-.8833,.1615;1.013,1.6185,-.0022;-.8825,-.6728,.5534;2.7781,-.1249,-.3386;1.0522,-2.1858,.074;3.1686,-1.4615,-.3932;-3.2131,-1.214,.0341;-3.8076,.0411,-.4479;3.4995,.6593,-.5247;.3871,-3.0263,.2438;-1.4893,-1.7244,-1.1025;4.1999,-1.7161,-.6136;-3.3931,-1.2892,1.1085;-3.7185,-2.0477,-.4554; 0.7711131 0.4129116 0.3034941 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= 388 RedAO= T EigKep= 1.66D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.27D-07 NBFU= 387 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= 403 403 403 403 403 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.865233371078 -885.865233371 1 8.827264192804e+02 -4.285066007562e+03 1.414078836330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549413250 LenY= 7549249593 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6809 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2880823763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 75466 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.77D-14 1.45D-09 XBig12= 1.43D+02 6.10D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 4.67D+01 1.19D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 6.04D-01 5.95D-02. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 3.08D-03 8.91D-03. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 8.32D-06 3.85D-04. 65 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 1.60D-08 1.17D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.76D-11 4.83D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 3.66D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.052 -9.715 174.403 -8.202 2.237 117.708 211.123 -11.316 210.979 -9.850 3.573 141.028 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5918.500S 2024-08-21T21:28:28.000 -24.72828 -24.72790 -24.72498 -19.11956 -14.36964 -14.33864 -14.32891 -10.44883 -10.30748 -10.25895 -10.23952 -10.23404 -10.23010 -10.22956 -10.22549 -10.20890 -1.33425 -1.24657 -1.24404 -1.07240 -0.97399 -0.96117 -0.92670 -0.86162 -0.80729 -0.76836 -0.74195 -0.67858 -0.66534 -0.62720 -0.61286 -0.60977 -0.59977 -0.56522 -0.53810 -0.52738 -0.50434 -0.49565 -0.49231 -0.48756 -0.47168 -0.45888 -0.45537 -0.44810 -0.43927 -0.43286 -0.42794 -0.41808 -0.40944 -0.39999 -0.39038 -0.36094 -0.34971 -0.32433 -0.30545 -0.29649 -0.28997 -0.28068 -0.07534 -0.05173 -0.01037 -0.00259 0.00933 0.01279 0.01621 0.02561 0.02886 0.03517 0.04212 0.04913 0.05403 0.05993 0.06111 0.06569 0.08087 0.08475 0.08765 0.09141 0.09207 0.10183 0.10508 0.10971 0.11544 0.12040 0.12615 0.12675 0.13655 0.14008 0.14546 0.15598 0.15860 0.16434 0.16777 0.17112 0.17623 0.17863 0.18585 0.19134 0.19585 0.20044 0.20425 0.20773 0.21344 0.21555 0.21705 0.22199 0.22491 0.22838 0.23475 0.23924 0.24375 0.24488 0.25354 0.25418 0.25894 0.26109 0.27225 0.27339 0.27981 0.28225 0.28456 0.29403 0.30488 0.31041 0.31308 0.32234 0.32749 0.33203 0.33872 0.34430 0.35056 0.35228 0.35455 0.36905 0.37748 0.38853 0.39523 0.40169 0.40716 0.41648 0.43286 0.44589 0.46377 0.47322 0.49043 0.49190 0.50193 0.50418 0.52236 0.53701 0.54766 0.56175 0.57178 0.57539 0.57704 0.59190 0.60502 0.61192 0.62557 0.62808 0.63569 0.64485 0.65427 0.65947 0.67551 0.68688 0.69457 0.69851 0.70376 0.72242 0.72790 0.72918 0.73796 0.74045 0.76470 0.77579 0.78262 0.79360 0.81039 0.82895 0.82994 0.85843 0.86551 0.87089 0.88705 0.89691 0.91032 0.91817 0.92289 0.93502 0.94752 0.96116 0.99753 1.00741 1.01769 1.04011 1.04821 1.05979 1.06939 1.08791 1.10205 1.11772 1.13141 1.13847 1.16632 1.17677 1.20972 1.21535 1.23894 1.25029 1.27687 1.29457 1.30334 1.33793 1.35149 1.36883 1.37798 1.40286 1.41350 1.43202 1.43953 1.44560 1.45289 1.46825 1.47508 1.48060 1.49496 1.50772 1.51464 1.51587 1.53133 1.55071 1.56396 1.57333 1.58699 1.60604 1.61500 1.62091 1.65023 1.67549 1.68431 1.70976 1.72220 1.72917 1.73706 1.76237 1.76992 1.79281 1.79373 1.81292 1.83482 1.84851 1.86681 1.88765 1.91437 1.93991 1.95209 1.96188 1.96936 2.00041 2.02545 2.04027 2.06015 2.06709 2.07258 2.08665 2.09133 2.10829 2.13780 2.14749 2.17648 2.19033 2.22363 2.23545 2.30570 2.34051 2.37485 2.38526 2.41909 2.43494 2.46458 2.49158 2.51626 2.55447 2.57652 2.59778 2.61634 2.65303 2.67134 2.71198 2.73122 2.73729 2.75021 2.76743 2.78772 2.80172 2.82129 2.83213 2.84498 2.87547 2.88051 2.88920 2.90099 2.91366 2.91764 2.93022 2.94027 2.94395 2.96550 2.97318 3.01526 3.02048 3.03931 3.09457 3.15565 3.17084 3.20919 3.23665 3.33911 3.35110 3.39425 3.43223 3.48297 3.57818 3.60000 3.61539 3.65710 3.70481 3.73750 3.74243 3.74929 3.76180 3.77059 3.78261 3.78737 3.81301 3.84041 3.90589 3.91327 3.91794 3.94552 3.95721 3.95858 4.01333 4.04769 4.06605 4.11097 4.16078 4.19355 4.20273 4.41547 4.43414 4.57505 4.68692 4.82560 4.91377 4.93250 4.94446 5.12144 5.21839 5.24724 5.76416 6.31591 6.35319 6.36433 6.37778 6.38773 6.44165 6.46701 6.72942 6.74643 23.50103 23.64161 23.80721 23.85414 23.90661 23.97124 24.05188 24.09821 24.31371 35.58251 35.63918 35.86244 50.01399 66.74897 66.75949 66.81475 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 F F F O N N N C C C C C C C C C H H H H H H -0.139539 -0.081840 -0.072436 -0.344257 -0.051292 -0.101391 -0.397273 0.630098 0.329630 0.275861 -0.759472 0.363363 -0.856599 -0.186192 -0.158487 0.193052 0.186347 0.179422 0.333757 0.181394 0.240912 0.234942 -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 F F F O N N N C C C C C C C C C -0.139539 -0.081840 -0.072436 -0.344257 0.282465 -0.101391 -0.397273 0.630098 0.329630 0.275861 -0.759472 0.549710 -0.677177 -0.004798 0.317367 0.193052 0.00000 9.46879132e-01 -2.80073956e+00 -1.06813556e+00 1.97051853e+02 -9.71460531e+00 1.74402913e+02 -8.20213145e+00 2.23726070e+00 1.17707953e+02 -7.7110 -0.0008 -0.0008 -0.0007 16.3198 18.2555 31.6158 37.5776 54.3625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7962 37.3166 54.0263 68.4047 103.6874 132.1792 154.9186 209.9953 266.8433 276.0941 287.9031 313.6812 353.3065 374.0430 385.2035 424.9288 484.1578 492.8568 547.5098 573.4270 611.1789 626.3466 666.0322 714.5611 753.4753 780.0137 799.4764 834.3579 862.3962 910.6529 955.4765 1001.0333 1008.8581 1062.7922 1068.8472 1079.7157 1084.7248 1113.8140 1186.5758 1212.3172 1269.5198 1287.1131 1296.5982 1315.9099 1337.3895 1385.9866 1436.4023 1441.4626 1519.4787 1543.4625 1605.1212 1629.8077 1686.2585 2353.9908 3079.7242 3128.8600 3172.6328 3178.7801 3219.8170 3598.1851 10.3409 9.7769 9.5152 10.7804 4.2557 9.0084 10.5141 6.7137 5.3002 11.5367 9.8194 7.4265 5.0433 2.9118 4.8610 8.7395 2.0756 2.0540 8.6131 11.6348 5.6130 6.3548 9.9162 6.3508 6.7304 7.1166 5.1649 3.7770 1.3371 5.6989 1.4555 3.1436 1.4887 4.2746 5.0016 8.2474 5.6475 4.0382 2.8615 1.8974 5.8016 2.2228 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0.053795 0.100000e+01 0.000000 0.000000 0.136251e+09 8.134339 18.730007 0.279193e+07 6.445905 14.842245 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4067 -7.1188 -2.7149 7.9900 -88.6342 -95.2678 -95.9561 25.2691 -3.6924 2.6134 4.6519 -1.9818 -2.6701 25.2691 -3.6924 2.6134 110.0547 32.7464 -7.5298 -28.9443 -57.3662 17.2111 8.5838 2.4230 2.9230 -12.3135 -3020.0374 -1361.9615 -328.7664 370.8994 -177.4489 184.9473 5.2984 -2.8847 4.3793 -763.5815 -568.2408 -267.5731 54.9035 -1.6908 40.7520 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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) 0 1-A -885.8652334 3.313E-9 1.027E-5 0.1466899 0.1607062 -885.7045272 -885.703583 -885.7614672 5.1602747,-3.2477316,-1.9125432,18.4358297,3.2149561,-1.63239 C01 [X(C9H6F3N3O1)] -0.7797403 2.8662271 -1.0287775 -0.6714588 -0.2708222 -0.2463486 -0.3029441 -0.8549807 -0.2552955 -0.2655806 -0.2286389 -0.5580304 -1.0214992 0.1969664 0.2657378 0.2037139 -0.6140942 -0.0921834 0.2660977 -0.0667599 -0.4692664 -0.3790551 0.0477559 -0.005034 0.0369144 -0.7723456 0.3440945 -0.0153341 0.3549401 -0.9865626 -1.0512384 0.2077017 -0.283095 0.016748 -0.8832183 0.5987697 0.0615818 0.5416439 -1.3776266 -1.3353919 -0.1696453 0.465806 -0.3602287 -0.7910162 0.2790613 0.3384146 0.1568446 -0.7575388 -0.4529631 0.0163047 -0.0182205 0.1027049 -0.6146737 0.0229438 -0.0285931 -0.0151571 -0.3770805 -0.4516922 0.0398612 0.0193543 0.1417738 -0.4656267 -0.0536925 0.0749249 -0.0292823 -0.4280976 0.3209496 0.0598275 0.1114632 0.1950034 -0.1616076 0.0298684 0.0575934 -0.0289131 -0.103604 -0.4535318 0.1574264 -0.1003147 -0.2932396 -0.2332479 -0.039693 -0.0379775 0.0424347 -0.0502197 2.0831702 -0.0360109 -0.0035035 0.001212 2.4183488 0.004954 0.0187655 -0.0352874 2.0439724 2.1457562 0.0084877 -0.1087012 0.3087538 0.9545704 -0.9827026 -0.4416684 -0.8169376 1.7106215 -0.3677275 0.0683008 -0.072597 0.4393753 -0.1779788 0.1042808 -0.0588744 0.0284403 -0.0788577 0.100945 -0.1130596 0.0090657 0.2114567 0.4372178 0.0748993 0.1093871 -0.0189995 0.0565091 0.3604361 0.048976 0.0823549 -0.4696942 0.3749531 -0.1044789 0.059515 0.0354386 0.0469521 0.8867867 -0.1656977 -0.0806663 -0.2104603 0.3708797 0.0417872 0.1039226 0.0445001 0.2303502 0.0384663 -0.1227924 -0.0383927 -0.0674341 0.2500785 0.0624819 -0.0930551 0.0436096 0.1536641 0.0742882 -0.0420204 -0.0245472 -0.0630943 0.0838575 -0.0184482 -0.0220984 -0.0250488 0.1700761 0.0206147 -0.0629851 -0.0335699 -0.0856778 0.0536144 -0.0203278 -0.0450367 -0.013183 0.124277 0.1570517 -0.0093685 0.0142073 0.0498847 0.3908479 -0.0159805 -0.0359813 0.0121391 0.31801 -0.053317 0.0168977 -0.0465052 0.0500333 0.093501 0.0100776 -0.0406688 -0.000402 0.1304472 0.0453266 0.0724612 0.0524476 0.0806297 0.0911994 0.0010509 -0.0554334 -0.0160359 0.0716501 0.0040836 0.051435 0.0410589 0.0145693 0.0497212 0.008533 0.0500991 0.0346547 0.1303544 195.572759|-10.9218796|175.5137093|9.8500036|-1.7163117|118.0762508 -0.000004277 0.000010679 -0.000007260 -0.000006354 0.000015024 -0.000003930 0.000002846 -0.000002333 -0.000008967 0.000004631 -0.000015328 -0.000002935 -0.000002557 0.000040034 0.000012839 0.000009720 -0.000002603 0.000013988 -0.000000332 0.000002663 -0.000014013 -0.000014466 -0.000008398 -0.000004347 0.000016260 0.000005560 0.000005405 0.000013494 -0.000024063 -0.000012898 -0.000013433 -0.000024213 0.000002555 0.000007038 0.000004946 0.000001762 -0.000014890 0.000013251 0.000008384 -0.000004183 0.000006856 0.000005268 0.000000573 -0.000011558 -0.000007810 0.000001365 0.000000002 -0.000008437 -0.000002464 0.000000110 0.000004058 0.000002929 -0.000003016 0.000014138 0.000004764 -0.000009208 -0.000009723 -0.000001884 0.000001711 0.000011150 0.000000846 -0.000004928 -0.000001453 0.000000373 0.000004811 0.000002225 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9963,-2.3444,-.7679;.1037,-1.8303,-.595;-1.1105,-2.0904,1.194;1.1259,-.1053,1.5704;1.83,1.1797,-.1652;-2.2234,2.5666,-.1964;4.2148,-1.244,-.7534;-1.4819,-.1268,-.0964;-.5401,.8765,.1662;-1.1176,-1.5952,-.064;.8738,.5864,.5885;-2.7853,.2408,-.4049;-.9709,2.2038,.0955;-3.1077,1.5961,-.4395;3.2409,1.0214,.1387;3.7849,-.2515,-.3562;-3.5395,-.5023,-.6259;-.2696,3.0064,.3001;1.5741,1.6408,-1.0283;-4.1192,1.9063,-.6794;3.3968,1.065,1.2186;3.7992,1.8388,-.3197; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H6F3N3O)] 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9963,-2.3444,-.7679;.1037,-1.8303,-.595;-1.1105,-2.0904,1.194;1.1259,-.1053,1.5704;1.83,1.1797,-.1652;-2.2234,2.5666,-.1964;4.2148,-1.244,-.7534;-1.4819,-.1268,-.0964;-.5401,.8765,.1662;-1.1176,-1.5952,-.064;.8738,.5864,.5885;-2.7853,.2408,-.4049;-.9709,2.2038,.0955;-3.1077,1.5961,-.4395;3.2409,1.0214,.1387;3.7849,-.2515,-.3562;-3.5395,-.5023,-.6259;-.2696,3.0064,.3001;1.5741,1.6408,-1.0283;-4.1192,1.9063,-.6794;3.3969,1.065,1.2186;3.7992,1.8388,-.3197; oldchk=opt-b3lyp-pople.chk #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 Flonicamid CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 404 A 388 A 388 624 404 58 58 1102.4101217924 22 22 22 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 -0.0203313260 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.168936 0.000000 2.167546 2.177671 0.000000 4.497715 2.951142 3.013923 0.000000 5.236729 3.496416 4.603003 2.271431 0.000000 4.949375 4.990706 4.985973 4.634529 4.284241 0.000000 6.307856 4.155722 5.733032 4.029705 3.450810 7.502166 0.000000 2.373426 2.379995 2.378829 3.095049 3.560948 2.795451 5.842281 0.000000 3.656145 2.884562 3.191292 2.389846 2.412314 2.412769 5.286975 1.400927 0.000000 1.352412 1.352319 1.351934 3.150256 4.049526 4.308269 5.388244 1.513236 2.548691 0.000000 4.320589 2.798980 3.386688 1.227243 1.354377 3.759036 4.039027 2.554867 1.503926 3.025066 0.000000 2.727147 3.559723 3.285701 4.395334 4.715928 2.401826 7.164330 1.388935 2.402315 2.503644 3.807310 0.000000 4.741654 4.231476 4.434727 3.450216 2.993585 1.336311 6.284885 2.393719 1.397240 3.805195 2.502400 2.719577 0.000000 4.107342 4.698633 4.499697 4.985753 4.962815 1.335304 7.860291 2.393601 2.734429 3.779647 4.234253 1.393546 2.285095 0.000000 6.291121 4.302541 5.452615 2.791470 1.451875 5.688454 2.622331 4.865993 3.783856 5.087578 2.448326 6.100758 4.374777 6.400692 0.000000 6.162094 4.012519 5.454266 3.286849 2.430298 6.638278 1.152300 5.274605 4.500088 5.091632 3.173122 6.588729 5.371169 7.136367 1.470062 0.000000 2.407253 3.877825 3.425551 5.171820 5.645654 3.366766 7.790779 2.157611 3.394874 2.715876 4.705121 1.081634 3.800230 2.150461 6.991418 7.333626 0.000000 5.723011 4.932908 5.242467 3.639185 2.821581 2.063344 6.267835 3.382866 2.151128 4.693188 2.691969 3.804513 1.085236 3.254365 4.036018 5.242408 4.884775 0.000000 5.357034 3.794541 5.105673 3.162789 1.011462 3.996304 3.920638 3.651319 2.545797 4.318228 2.053365 4.620956 2.838436 4.718920 2.126883 2.986629 5.559174 2.651122 0.000000 4.752186 5.639374 5.341920 6.051417 6.015455 2.064785 8.909922 3.380703 3.819105 4.652882 5.317943 2.151475 3.255937 1.084896 7.458105 8.199701 2.478015 4.121803 5.710204 0.000000 6.682519 4.745121 5.502112 2.578886 2.093534 5.987026 3.144755 5.191491 4.079540 5.394578 2.644142 6.444664 4.651360 6.733523 1.091929 2.088929 7.346556 4.249144 2.949953 7.797528 0.000000 7.161620 5.214905 6.468052 3.807756 2.082360 6.067733 3.140873 5.639499 4.471272 6.002763 3.309286 6.776218 4.802026 6.912254 1.090950 2.090720 7.709242 4.278143 2.343611 7.926925 1.768307 0.000000 C9H6F3N3O 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8702,2.4255,-.6676;-.2051,1.8046,-.5592;.9503,2.0848,1.2653;-1.1928,-.0162,1.5427;-1.789,-1.2957,-.2368;2.3281,-2.4797,-.1932;-4.2767,1.0197,-.8351;1.4508,.1709,-.056;.5542,-.8833,.1615;1.013,1.6185,-.0022;-.8825,-.6728,.5534;2.7781,-.1249,-.3386;1.0522,-2.1858,.074;3.1686,-1.4615,-.3932;-3.2131,-1.214,.0341;-3.8076,.0411,-.4479;3.4995,.6593,-.5247;.3871,-3.0263,.2438;-1.4893,-1.7244,-1.1025;4.1999,-1.7161,-.6136;-3.3931,-1.2892,1.1085;-3.7185,-2.0477,-.4554; 0.7711131 0.4129116 0.3034941 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= 388 RedAO= T EigKep= 1.66D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.27D-07 NBFU= 387 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= 403 403 403 403 403 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.865233371051 -885.865233371 1 8.827264214738e+02 -4.285066007663e+03 1.414078834237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549413250 LenY= 7549249593 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. PT91.600S 2024-08-21T21:28:40.000 -24.72828 -24.72790 -24.72498 -19.11956 -14.36964 -14.33864 -14.32891 -10.44883 -10.30748 -10.25895 -10.23952 -10.23404 -10.23010 -10.22956 -10.22549 -10.20890 -1.33425 -1.24657 -1.24404 -1.07240 -0.97399 -0.96117 -0.92670 -0.86162 -0.80729 -0.76836 -0.74195 -0.67858 -0.66534 -0.62720 -0.61286 -0.60977 -0.59977 -0.56522 -0.53810 -0.52738 -0.50434 -0.49565 -0.49231 -0.48756 -0.47168 -0.45888 -0.45537 -0.44810 -0.43927 -0.43286 -0.42794 -0.41808 -0.40944 -0.39999 -0.39038 -0.36094 -0.34971 -0.32433 -0.30545 -0.29649 -0.28997 -0.28068 -0.07534 -0.05173 -0.01037 -0.00259 0.00933 0.01279 0.01621 0.02561 0.02886 0.03517 0.04212 0.04913 0.05403 0.05993 0.06111 0.06569 0.08087 0.08475 0.08765 0.09141 0.09207 0.10183 0.10508 0.10971 0.11544 0.12040 0.12615 0.12675 0.13655 0.14008 0.14546 0.15598 0.15860 0.16434 0.16777 0.17112 0.17623 0.17863 0.18585 0.19134 0.19585 0.20044 0.20425 0.20773 0.21344 0.21555 0.21705 0.22199 0.22491 0.22838 0.23475 0.23924 0.24375 0.24488 0.25354 0.25418 0.25894 0.26109 0.27225 0.27339 0.27981 0.28225 0.28456 0.29403 0.30488 0.31041 0.31308 0.32234 0.32749 0.33203 0.33872 0.34430 0.35056 0.35228 0.35455 0.36905 0.37748 0.38853 0.39523 0.40169 0.40716 0.41648 0.43286 0.44589 0.46377 0.47322 0.49043 0.49190 0.50193 0.50418 0.52236 0.53701 0.54766 0.56175 0.57178 0.57539 0.57704 0.59190 0.60502 0.61192 0.62557 0.62808 0.63569 0.64485 0.65427 0.65947 0.67551 0.68688 0.69457 0.69851 0.70376 0.72242 0.72790 0.72918 0.73796 0.74045 0.76470 0.77579 0.78262 0.79360 0.81039 0.82895 0.82994 0.85843 0.86551 0.87089 0.88705 0.89691 0.91032 0.91817 0.92289 0.93502 0.94752 0.96116 0.99753 1.00741 1.01769 1.04011 1.04821 1.05979 1.06939 1.08791 1.10205 1.11772 1.13141 1.13847 1.16632 1.17677 1.20972 1.21535 1.23894 1.25029 1.27687 1.29457 1.30334 1.33793 1.35149 1.36883 1.37798 1.40286 1.41350 1.43202 1.43953 1.44560 1.45289 1.46825 1.47508 1.48060 1.49496 1.50772 1.51464 1.51587 1.53133 1.55071 1.56396 1.57333 1.58699 1.60604 1.61500 1.62091 1.65023 1.67549 1.68431 1.70976 1.72220 1.72917 1.73706 1.76237 1.76992 1.79281 1.79373 1.81292 1.83482 1.84851 1.86681 1.88765 1.91437 1.93991 1.95209 1.96188 1.96936 2.00041 2.02545 2.04027 2.06015 2.06709 2.07258 2.08665 2.09133 2.10829 2.13780 2.14749 2.17648 2.19033 2.22363 2.23545 2.30570 2.34051 2.37485 2.38526 2.41909 2.43494 2.46458 2.49158 2.51626 2.55447 2.57652 2.59778 2.61634 2.65303 2.67134 2.71198 2.73122 2.73729 2.75021 2.76743 2.78772 2.80172 2.82129 2.83213 2.84498 2.87547 2.88051 2.88920 2.90099 2.91366 2.91764 2.93022 2.94027 2.94395 2.96550 2.97318 3.01526 3.02048 3.03931 3.09457 3.15565 3.17084 3.20919 3.23665 3.33911 3.35110 3.39425 3.43223 3.48297 3.57818 3.60000 3.61539 3.65710 3.70481 3.73750 3.74243 3.74929 3.76180 3.77059 3.78261 3.78737 3.81301 3.84041 3.90589 3.91327 3.91794 3.94552 3.95721 3.95858 4.01333 4.04769 4.06605 4.11097 4.16078 4.19355 4.20273 4.41547 4.43414 4.57505 4.68692 4.82560 4.91377 4.93250 4.94446 5.12144 5.21839 5.24724 5.76416 6.31591 6.35319 6.36433 6.37778 6.38773 6.44165 6.46701 6.72942 6.74643 23.50103 23.64161 23.80721 23.85414 23.90661 23.97124 24.05188 24.09821 24.31371 35.58251 35.63918 35.86244 50.01399 66.74897 66.75949 66.81475 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 F F F O N N N C C C C C C C C C H H H H H H -0.139539 -0.081840 -0.072437 -0.344257 -0.051292 -0.101392 -0.397271 0.630098 0.329630 0.275861 -0.759472 0.363364 -0.856599 -0.186192 -0.158487 0.193050 0.186347 0.179422 0.333757 0.181394 0.240912 0.234942 -0.00000 2.4067 -7.1188 -2.7149 7.9900 -88.6341 -95.2678 -95.9561 25.2691 -3.6924 2.6134 4.6519 -1.9818 -2.6701 25.2691 -3.6924 2.6134 110.0546 32.7465 -7.5298 -28.9444 -57.3661 17.2110 8.5838 2.4230 2.9230 -12.3135 -3020.0367 -1361.9615 -328.7664 370.8989 -177.4486 184.9473 5.2984 -2.8847 4.3793 -763.5814 -568.2408 -267.5731 54.9034 -1.6907 40.7519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Flonicamid CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-885.8652334 RMSD=5.371e-09 Dipole=-0.7797391,2.8662232,-1.0287785 Quadrupole=5.1602841,-3.2477393,-1.9125448,18.4358194,3.2149482,-1.6323856 PG=C01 [X(C9H6F3N3O1)] 0 -1.996298509 -2.3443963453 -0.7679277448 0 0.1037137187 -1.8302804313 -0.5949632869 0 -1.1104773467 -2.0904281345 1.1939788146 0 1.1258952434 -0.1053180558 1.5704207524 0 1.8300052246 1.1797238483 -0.1651756976 0 -2.2234207654 2.5666209644 -0.1964090056 0 4.2148260194 -1.2440465482 -0.7534391816 0 -1.4818752022 -0.1268270385 -0.0964326021 0 -0.5401201156 0.8765185434 0.1662300176 0 -1.1175741889 -1.5951984776 -0.0639646729 0 0.8738434921 0.5864314752 0.5885465403 0 -2.7852800006 0.2407630463 -0.4049014015 0 -0.9708586534 2.203822679 0.0954697296 0 -3.1077026482 1.5960557501 -0.4394829971 0 3.240862763 1.0213651485 0.1387084439 0 3.7848529351 -0.2515063583 -0.3562215075 0 -3.5395176252 -0.5023364647 -0.6259456339 0 -0.2695757651 3.0063644193 0.300080805 0 1.5741255068 1.6408384314 -1.0282834417 0 -4.1192240001 1.906323475 -0.6793960151 0 3.3968499546 1.0649858033 1.2185572573 0 3.7992471496 1.8388446933 -0.3196655823 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H6F3N3O)] 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9963,-2.3444,-.7679;.1037,-1.8303,-.595;-1.1105,-2.0904,1.194;1.1259,-.1053,1.5704;1.83,1.1797,-.1652;-2.2234,2.5666,-.1964;4.2148,-1.244,-.7534;-1.4819,-.1268,-.0964;-.5401,.8765,.1662;-1.1176,-1.5952,-.064;.8738,.5864,.5885;-2.7853,.2408,-.4049;-.9709,2.2038,.0955;-3.1077,1.5961,-.4395;3.2409,1.0214,.1387;3.7849,-.2515,-.3562;-3.5395,-.5023,-.6259;-.2696,3.0064,.3001;1.5741,1.6408,-1.0283;-4.1192,1.9063,-.6794;3.3969,1.065,1.2186;3.7992,1.8388,-.3197; oldchk=opt-b3lyp-pople.chk #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 Flonicamid CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 404 A 388 A 388 624 404 58 58 1102.4101217924 22 22 22 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 -0.0203313260 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.168936 0.000000 2.167546 2.177671 0.000000 4.497715 2.951142 3.013923 0.000000 5.236729 3.496416 4.603003 2.271431 0.000000 4.949375 4.990706 4.985973 4.634529 4.284241 0.000000 6.307856 4.155722 5.733032 4.029705 3.450810 7.502166 0.000000 2.373426 2.379995 2.378829 3.095049 3.560948 2.795451 5.842281 0.000000 3.656145 2.884562 3.191292 2.389846 2.412314 2.412769 5.286975 1.400927 0.000000 1.352412 1.352319 1.351934 3.150256 4.049526 4.308269 5.388244 1.513236 2.548691 0.000000 4.320589 2.798980 3.386688 1.227243 1.354377 3.759036 4.039027 2.554867 1.503926 3.025066 0.000000 2.727147 3.559723 3.285701 4.395334 4.715928 2.401826 7.164330 1.388935 2.402315 2.503644 3.807310 0.000000 4.741654 4.231476 4.434727 3.450216 2.993585 1.336311 6.284885 2.393719 1.397240 3.805195 2.502400 2.719577 0.000000 4.107342 4.698633 4.499697 4.985753 4.962815 1.335304 7.860291 2.393601 2.734429 3.779647 4.234253 1.393546 2.285095 0.000000 6.291121 4.302541 5.452615 2.791470 1.451875 5.688454 2.622331 4.865993 3.783856 5.087578 2.448326 6.100758 4.374777 6.400692 0.000000 6.162094 4.012519 5.454266 3.286849 2.430298 6.638278 1.152300 5.274605 4.500088 5.091632 3.173122 6.588729 5.371169 7.136367 1.470062 0.000000 2.407253 3.877825 3.425551 5.171820 5.645654 3.366766 7.790779 2.157611 3.394874 2.715876 4.705121 1.081634 3.800230 2.150461 6.991418 7.333626 0.000000 5.723011 4.932908 5.242467 3.639185 2.821581 2.063344 6.267835 3.382866 2.151128 4.693188 2.691969 3.804513 1.085236 3.254365 4.036018 5.242408 4.884775 0.000000 5.357034 3.794541 5.105673 3.162789 1.011462 3.996304 3.920638 3.651319 2.545797 4.318228 2.053365 4.620956 2.838436 4.718920 2.126883 2.986629 5.559174 2.651122 0.000000 4.752186 5.639374 5.341920 6.051417 6.015455 2.064785 8.909922 3.380703 3.819105 4.652882 5.317943 2.151475 3.255937 1.084896 7.458105 8.199701 2.478015 4.121803 5.710204 0.000000 6.682519 4.745121 5.502112 2.578886 2.093534 5.987026 3.144755 5.191491 4.079540 5.394578 2.644142 6.444664 4.651360 6.733523 1.091929 2.088929 7.346556 4.249144 2.949953 7.797528 0.000000 7.161620 5.214905 6.468052 3.807756 2.082360 6.067733 3.140873 5.639499 4.471272 6.002763 3.309286 6.776218 4.802026 6.912254 1.090950 2.090720 7.709242 4.278143 2.343611 7.926925 1.768307 0.000000 C9H6F3N3O 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8702,2.4255,-.6676;-.2051,1.8046,-.5592;.9503,2.0848,1.2653;-1.1928,-.0162,1.5427;-1.789,-1.2957,-.2368;2.3281,-2.4797,-.1932;-4.2767,1.0197,-.8351;1.4508,.1709,-.056;.5542,-.8833,.1615;1.013,1.6185,-.0022;-.8825,-.6728,.5534;2.7781,-.1249,-.3386;1.0522,-2.1858,.074;3.1686,-1.4615,-.3932;-3.2131,-1.214,.0341;-3.8076,.0411,-.4479;3.4995,.6593,-.5247;.3871,-3.0263,.2438;-1.4893,-1.7244,-1.1025;4.1999,-1.7161,-.6136;-3.3931,-1.2892,1.1085;-3.7185,-2.0477,-.4554; 0.7711131 0.4129116 0.3034941 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= 388 RedAO= T EigKep= 1.66D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.27D-07 NBFU= 387 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= 403 403 403 403 403 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.865233371051 -885.865233371 1 8.827264214738e+02 -4.285066007663e+03 1.414078834237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549413250 LenY= 7549249593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4399 279.25 0.0048 0.000 57 59 -0.28546 58 59 0.63574 -885.702068978 2 Singlet-A 4.9619 249.87 0.0462 0.000 55 59 0.27574 57 59 0.41370 57 60 0.16473 58 59 0.20249 58 60 -0.37391 3 Singlet-A 5.0194 247.01 0.0434 0.000 54 60 -0.12073 57 59 0.37931 57 60 -0.20719 58 59 0.18865 58 60 0.49909 4 Singlet-A 5.2274 237.18 0.0500 0.000 54 60 0.13670 55 59 0.40696 55 60 -0.20009 56 59 -0.39943 57 59 -0.21295 57 60 -0.22633 5 Singlet-A 5.3166 233.20 0.0108 0.000 55 59 0.35076 55 60 -0.11340 56 59 0.56421 57 60 -0.17154 6 Singlet-A 5.6892 217.93 0.0561 0.000 54 59 0.11192 54 60 0.12370 55 59 0.30099 55 60 0.30360 56 60 -0.20252 57 60 0.34140 58 60 0.25353 58 61 -0.15728 58 62 0.12731 7 Singlet-A 5.9409 208.69 0.0810 0.000 54 59 0.17431 55 60 0.10866 56 60 0.65123 57 60 0.12933 8 Singlet-A 6.0194 205.98 0.0093 0.000 54 59 -0.36132 54 60 0.14037 55 60 0.41647 57 60 -0.32017 58 60 -0.11246 9 Singlet-A 6.2812 197.39 0.0303 0.000 54 60 0.12588 55 60 0.29877 55 61 0.12911 55 62 -0.11441 56 61 -0.11470 58 61 0.43150 58 62 -0.31659 58 63 0.11698 10 Singlet-A 6.6383 186.77 0.3767 0.000 54 59 0.50812 54 60 -0.10306 55 60 0.19729 55 61 -0.12455 56 60 -0.10314 57 60 -0.28289 57 61 0.10372 58 60 -0.11347 PT4071.800S 2024-08-21T21:37:22.000 -24.72828 -24.72790 -24.72498 -19.11956 -14.36964 -14.33864 -14.32891 -10.44883 -10.30748 -10.25895 -10.23952 -10.23404 -10.23010 -10.22956 -10.22549 -10.20890 -1.33425 -1.24657 -1.24404 -1.07240 -0.97399 -0.96117 -0.92670 -0.86162 -0.80729 -0.76836 -0.74195 -0.67858 -0.66534 -0.62720 -0.61286 -0.60977 -0.59977 -0.56522 -0.53810 -0.52738 -0.50434 -0.49565 -0.49231 -0.48756 -0.47168 -0.45888 -0.45537 -0.44810 -0.43927 -0.43286 -0.42794 -0.41808 -0.40944 -0.39999 -0.39038 -0.36094 -0.34971 -0.32433 -0.30545 -0.29649 -0.28997 -0.28068 -0.07534 -0.05173 -0.01037 -0.00259 0.00933 0.01279 0.01621 0.02561 0.02886 0.03517 0.04212 0.04913 0.05403 0.05993 0.06111 0.06569 0.08087 0.08475 0.08765 0.09141 0.09207 0.10183 0.10508 0.10971 0.11544 0.12040 0.12615 0.12675 0.13655 0.14008 0.14546 0.15598 0.15860 0.16434 0.16777 0.17112 0.17623 0.17863 0.18585 0.19134 0.19585 0.20044 0.20425 0.20773 0.21344 0.21555 0.21705 0.22199 0.22491 0.22838 0.23475 0.23924 0.24375 0.24488 0.25354 0.25418 0.25894 0.26109 0.27225 0.27339 0.27981 0.28225 0.28456 0.29403 0.30488 0.31041 0.31308 0.32234 0.32749 0.33203 0.33872 0.34430 0.35056 0.35228 0.35455 0.36905 0.37748 0.38853 0.39523 0.40169 0.40716 0.41648 0.43286 0.44589 0.46377 0.47322 0.49043 0.49190 0.50193 0.50418 0.52236 0.53701 0.54766 0.56175 0.57178 0.57539 0.57704 0.59190 0.60502 0.61192 0.62557 0.62808 0.63569 0.64485 0.65427 0.65947 0.67551 0.68688 0.69457 0.69851 0.70376 0.72242 0.72790 0.72918 0.73796 0.74045 0.76470 0.77579 0.78262 0.79360 0.81039 0.82895 0.82994 0.85843 0.86551 0.87089 0.88705 0.89691 0.91032 0.91817 0.92289 0.93502 0.94752 0.96116 0.99753 1.00741 1.01769 1.04011 1.04821 1.05979 1.06939 1.08791 1.10205 1.11772 1.13141 1.13847 1.16632 1.17677 1.20972 1.21535 1.23894 1.25029 1.27687 1.29457 1.30334 1.33793 1.35149 1.36883 1.37798 1.40286 1.41350 1.43202 1.43953 1.44560 1.45289 1.46825 1.47508 1.48060 1.49496 1.50772 1.51464 1.51587 1.53133 1.55071 1.56396 1.57333 1.58699 1.60604 1.61500 1.62091 1.65023 1.67549 1.68431 1.70976 1.72220 1.72917 1.73706 1.76237 1.76992 1.79281 1.79373 1.81292 1.83482 1.84851 1.86681 1.88765 1.91437 1.93991 1.95209 1.96188 1.96936 2.00041 2.02545 2.04027 2.06015 2.06709 2.07258 2.08665 2.09133 2.10829 2.13780 2.14749 2.17648 2.19033 2.22363 2.23545 2.30570 2.34051 2.37485 2.38526 2.41909 2.43494 2.46458 2.49158 2.51626 2.55447 2.57652 2.59778 2.61634 2.65303 2.67134 2.71198 2.73122 2.73729 2.75021 2.76743 2.78772 2.80172 2.82129 2.83213 2.84498 2.87547 2.88051 2.88920 2.90099 2.91366 2.91764 2.93022 2.94027 2.94395 2.96550 2.97318 3.01526 3.02048 3.03931 3.09457 3.15565 3.17084 3.20919 3.23665 3.33911 3.35110 3.39425 3.43223 3.48297 3.57818 3.60000 3.61539 3.65710 3.70481 3.73750 3.74243 3.74929 3.76180 3.77059 3.78261 3.78737 3.81301 3.84041 3.90589 3.91327 3.91794 3.94552 3.95721 3.95858 4.01333 4.04769 4.06605 4.11097 4.16078 4.19355 4.20273 4.41547 4.43414 4.57505 4.68692 4.82560 4.91377 4.93250 4.94446 5.12144 5.21839 5.24724 5.76416 6.31591 6.35319 6.36433 6.37778 6.38773 6.44165 6.46701 6.72942 6.74643 23.50103 23.64161 23.80721 23.85414 23.90661 23.97124 24.05188 24.09821 24.31371 35.58251 35.63918 35.86244 50.01399 66.74897 66.75949 66.81475 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 F F F O N N N C C C C C C C C C H H H H H H -0.139539 -0.081840 -0.072437 -0.344257 -0.051292 -0.101392 -0.397271 0.630098 0.329630 0.275861 -0.759472 0.363364 -0.856599 -0.186192 -0.158487 0.193050 0.186347 0.179422 0.333757 0.181394 0.240912 0.234942 -0.00000 2.4067 -7.1188 -2.7149 7.9900 -88.6341 -95.2678 -95.9561 25.2691 -3.6924 2.6134 4.6519 -1.9818 -2.6701 25.2691 -3.6924 2.6134 110.0546 32.7465 -7.5298 -28.9444 -57.3661 17.2110 8.5838 2.4230 2.9230 -12.3135 -3020.0367 -1361.9615 -328.7664 370.8989 -177.4486 184.9473 5.2984 -2.8847 4.3793 -763.5814 -568.2408 -267.5731 54.9034 -1.6907 40.7519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Flonicamid CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-885.8652334 RMSD=5.876e-09 PG=C01 [X(C9H6F3N3O1)] 0 -1.996298509 -2.3443963453 -0.7679277448 0 0.1037137187 -1.8302804313 -0.5949632869 0 -1.1104773467 -2.0904281345 1.1939788146 0 1.1258952434 -0.1053180558 1.5704207524 0 1.8300052246 1.1797238483 -0.1651756976 0 -2.2234207654 2.5666209644 -0.1964090056 0 4.2148260194 -1.2440465482 -0.7534391816 0 -1.4818752022 -0.1268270385 -0.0964326021 0 -0.5401201156 0.8765185434 0.1662300176 0 -1.1175741889 -1.5951984776 -0.0639646729 0 0.8738434921 0.5864314752 0.5885465403 0 -2.7852800006 0.2407630463 -0.4049014015 0 -0.9708586534 2.203822679 0.0954697296 0 -3.1077026482 1.5960557501 -0.4394829971 0 3.240862763 1.0213651485 0.1387084439 0 3.7848529351 -0.2515063583 -0.3562215075 0 -3.5395176252 -0.5023364647 -0.6259456339 0 -0.2695757651 3.0063644193 0.300080805 0 1.5741255068 1.6408384314 -1.0282834417 0 -4.1192240001 1.906323475 -0.6793960151 0 3.3968499546 1.0649858033 1.2185572573 0 3.7992471496 1.8388446933 -0.3196655823 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H6F3N3O)] 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9963,-2.3444,-.7679;.1037,-1.8303,-.595;-1.1105,-2.0904,1.194;1.1259,-.1053,1.5704;1.83,1.1797,-.1652;-2.2234,2.5666,-.1964;4.2148,-1.244,-.7534;-1.4819,-.1268,-.0964;-.5401,.8765,.1662;-1.1176,-1.5952,-.064;.8738,.5864,.5885;-2.7853,.2408,-.4049;-.9709,2.2038,.0955;-3.1077,1.5961,-.4395;3.2409,1.0214,.1387;3.7849,-.2515,-.3562;-3.5395,-.5023,-.6259;-.2696,3.0064,.3001;1.5741,1.6408,-1.0283;-4.1192,1.9063,-.6794;3.3969,1.065,1.2186;3.7992,1.8388,-.3197; oldchk=opt-b3lyp-pople.chk #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 Flonicamid CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 774 A 678 A 678 994 774 58 58 1102.4101217924 22 22 22 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 -0.0203313260 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.168936 0.000000 2.167546 2.177671 0.000000 4.497715 2.951142 3.013923 0.000000 5.236729 3.496416 4.603003 2.271431 0.000000 4.949375 4.990706 4.985973 4.634529 4.284241 0.000000 6.307856 4.155722 5.733032 4.029705 3.450810 7.502166 0.000000 2.373426 2.379995 2.378829 3.095049 3.560948 2.795451 5.842281 0.000000 3.656145 2.884562 3.191292 2.389846 2.412314 2.412769 5.286975 1.400927 0.000000 1.352412 1.352319 1.351934 3.150256 4.049526 4.308269 5.388244 1.513236 2.548691 0.000000 4.320589 2.798980 3.386688 1.227243 1.354377 3.759036 4.039027 2.554867 1.503926 3.025066 0.000000 2.727147 3.559723 3.285701 4.395334 4.715928 2.401826 7.164330 1.388935 2.402315 2.503644 3.807310 0.000000 4.741654 4.231476 4.434727 3.450216 2.993585 1.336311 6.284885 2.393719 1.397240 3.805195 2.502400 2.719577 0.000000 4.107342 4.698633 4.499697 4.985753 4.962815 1.335304 7.860291 2.393601 2.734429 3.779647 4.234253 1.393546 2.285095 0.000000 6.291121 4.302541 5.452615 2.791470 1.451875 5.688454 2.622331 4.865993 3.783856 5.087578 2.448326 6.100758 4.374777 6.400692 0.000000 6.162094 4.012519 5.454266 3.286849 2.430298 6.638278 1.152300 5.274605 4.500088 5.091632 3.173122 6.588729 5.371169 7.136367 1.470062 0.000000 2.407253 3.877825 3.425551 5.171820 5.645654 3.366766 7.790779 2.157611 3.394874 2.715876 4.705121 1.081634 3.800230 2.150461 6.991418 7.333626 0.000000 5.723011 4.932908 5.242467 3.639185 2.821581 2.063344 6.267835 3.382866 2.151128 4.693188 2.691969 3.804513 1.085236 3.254365 4.036018 5.242408 4.884775 0.000000 5.357034 3.794541 5.105673 3.162789 1.011462 3.996304 3.920638 3.651319 2.545797 4.318228 2.053365 4.620956 2.838436 4.718920 2.126883 2.986629 5.559174 2.651122 0.000000 4.752186 5.639374 5.341920 6.051417 6.015455 2.064785 8.909922 3.380703 3.819105 4.652882 5.317943 2.151475 3.255937 1.084896 7.458105 8.199701 2.478015 4.121803 5.710204 0.000000 6.682519 4.745121 5.502112 2.578886 2.093534 5.987026 3.144755 5.191491 4.079540 5.394578 2.644142 6.444664 4.651360 6.733523 1.091929 2.088929 7.346556 4.249144 2.949953 7.797528 0.000000 7.161620 5.214905 6.468052 3.807756 2.082360 6.067733 3.140873 5.639499 4.471272 6.002763 3.309286 6.776218 4.802026 6.912254 1.090950 2.090720 7.709242 4.278143 2.343611 7.926925 1.768307 0.000000 C9H6F3N3O 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 0 223.11100959999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;5;6;7;4;17;18;19;20;21;22/rA:22nF0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.8702,2.4255,-.6676;-.2051,1.8046,-.5592;.9503,2.0848,1.2653;-1.1928,-.0162,1.5427;-1.789,-1.2957,-.2368;2.3281,-2.4797,-.1932;-4.2767,1.0197,-.8351;1.4508,.1709,-.056;.5542,-.8833,.1615;1.013,1.6185,-.0022;-.8825,-.6728,.5534;2.7781,-.1249,-.3386;1.0522,-2.1858,.074;3.1686,-1.4615,-.3932;-3.2131,-1.214,.0341;-3.8076,.0411,-.4479;3.4995,.6593,-.5247;.3871,-3.0263,.2438;-1.4893,-1.7244,-1.1025;4.1999,-1.7161,-.6136;-3.3931,-1.2892,1.1085;-3.7185,-2.0477,-.4554; 0.7711131 0.4129116 0.3034941 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= 678 RedAO= T EigKep= 1.12D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.59D-07 NBFU= 677 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= 763 763 763 763 763 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.867147820067 -885.895403098971 -0.028255278904 -885.923724357819 -0.028321258847 -885.924172882208 -0.000448524389 -885.924213896850 -0.000041014642 -885.924217381319 -0.000003484469 -885.924218505899 -0.000001124580 -885.924218530357 -0.000000024458 -885.924218547327 -0.000000016970 -885.924218547525 -0.000000000198 -885.924218547713 -0.000000000188 -885.924218547631 0.000000000082 -885.924218548 12 8.824112650707e+02 -4.285184150827e+03 1.414453148628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548536006 LenY= 7547936156 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. PT3774.400S 2024-08-21T21:45:37.000 -24.72582 -24.72562 -24.72276 -19.11788 -14.36794 -14.33681 -14.32688 -10.44338 -10.30400 -10.25712 -10.23645 -10.23151 -10.22813 -10.22761 -10.22290 -10.20622 -1.32791 -1.24162 -1.23923 -1.06813 -0.97034 -0.95851 -0.92291 -0.85811 -0.80449 -0.76601 -0.73856 -0.67581 -0.66184 -0.62448 -0.60907 -0.60614 -0.59683 -0.56292 -0.53639 -0.52466 -0.50237 -0.49354 -0.49004 -0.48527 -0.46973 -0.45704 -0.45354 -0.44641 -0.43729 -0.43146 -0.42655 -0.41647 -0.40693 -0.39785 -0.38925 -0.35977 -0.34862 -0.32273 -0.30413 -0.29576 -0.28869 -0.27945 -0.07392 -0.05068 -0.00991 -0.00257 0.00920 0.01163 0.01603 0.02482 0.02800 0.03390 0.04095 0.04777 0.05296 0.05866 0.06001 0.06447 0.07883 0.08338 0.08663 0.09019 0.09065 0.10016 0.10319 0.11055 0.11289 0.11850 0.12407 0.12498 0.13472 0.13930 0.14321 0.15293 0.15518 0.16118 0.16445 0.16886 0.17182 0.17384 0.18128 0.18795 0.19204 0.19523 0.19963 0.20219 0.20721 0.20968 0.21181 0.21562 0.21721 0.22209 0.22708 0.23183 0.23448 0.23755 0.24480 0.24723 0.24981 0.25431 0.25910 0.26381 0.26886 0.27347 0.27381 0.28088 0.29181 0.29465 0.30113 0.30873 0.31317 0.31917 0.32205 0.32757 0.33286 0.33773 0.34260 0.35143 0.35655 0.36603 0.36694 0.37474 0.37797 0.38093 0.39192 0.39384 0.40955 0.41654 0.42048 0.42300 0.43141 0.43445 0.44122 0.44924 0.45438 0.45684 0.46409 0.47115 0.47996 0.48237 0.49051 0.49654 0.49987 0.50576 0.51653 0.52191 0.52718 0.53260 0.54097 0.54634 0.55138 0.55919 0.57154 0.57692 0.58391 0.59026 0.60053 0.60199 0.60517 0.60900 0.61471 0.61944 0.62740 0.63410 0.63805 0.64476 0.65258 0.65402 0.66027 0.67461 0.67709 0.67965 0.68835 0.69990 0.70727 0.71015 0.71668 0.72703 0.73479 0.74326 0.74940 0.75897 0.77340 0.77488 0.78014 0.78744 0.79192 0.79759 0.79956 0.81673 0.82035 0.82636 0.83574 0.83681 0.86254 0.87079 0.87364 0.88297 0.88981 0.90264 0.91268 0.92551 0.92824 0.94504 0.95581 0.96274 0.99123 0.99391 1.00622 1.01941 1.02350 1.03655 1.04268 1.05318 1.05945 1.07767 1.09282 1.09430 1.10064 1.11402 1.11855 1.12509 1.13789 1.13992 1.14532 1.14990 1.16039 1.17127 1.18664 1.18953 1.19316 1.19526 1.20731 1.21357 1.22816 1.23294 1.24006 1.24592 1.25782 1.26320 1.27084 1.27813 1.28574 1.29088 1.29403 1.31612 1.32015 1.32369 1.33634 1.33756 1.34500 1.35004 1.36242 1.37334 1.37729 1.38435 1.39233 1.39907 1.40187 1.41568 1.42377 1.42540 1.43181 1.43808 1.44838 1.45626 1.47027 1.47349 1.47776 1.48356 1.49307 1.50055 1.50484 1.52887 1.53814 1.54344 1.56761 1.57194 1.58543 1.59410 1.60327 1.61490 1.61967 1.62685 1.63348 1.65067 1.65795 1.66732 1.67273 1.68063 1.69263 1.71371 1.72865 1.73984 1.74082 1.75075 1.76541 1.78520 1.78696 1.80679 1.82047 1.83762 1.84532 1.86166 1.87508 1.89104 1.90226 1.91215 1.92525 1.93460 1.95022 1.97006 1.98481 2.01119 2.02533 2.03110 2.05949 2.06840 2.08646 2.09556 2.10979 2.12540 2.14681 2.16418 2.18295 2.21642 2.23609 2.24116 2.26340 2.28307 2.29452 2.31167 2.33698 2.34818 2.35849 2.36821 2.38350 2.39779 2.43050 2.43571 2.46013 2.48059 2.49560 2.52336 2.54785 2.57493 2.60024 2.60600 2.62195 2.65358 2.66258 2.67189 2.69129 2.70526 2.71668 2.74931 2.75541 2.76224 2.77496 2.78127 2.79646 2.81344 2.82108 2.83106 2.84563 2.86099 2.86952 2.88420 2.89000 2.90355 2.91612 2.93228 2.94277 2.95774 2.97721 3.00044 3.01088 3.02431 3.05094 3.05663 3.07152 3.08547 3.09153 3.09807 3.10604 3.11960 3.12231 3.13198 3.15881 3.18725 3.19305 3.19806 3.21453 3.22848 3.23724 3.24771 3.25520 3.27126 3.28626 3.30702 3.31473 3.33785 3.34780 3.35870 3.38062 3.39331 3.40289 3.42368 3.44805 3.47032 3.48706 3.50103 3.51041 3.51526 3.53673 3.54830 3.55858 3.57821 3.59065 3.59763 3.63292 3.64677 3.65404 3.65943 3.66292 3.66456 3.69892 3.70848 3.72745 3.74514 3.76190 3.78389 3.80269 3.84065 3.86627 3.88128 3.92412 3.92689 3.96744 3.98590 3.99710 4.01336 4.05778 4.08806 4.08884 4.10982 4.11753 4.12985 4.14547 4.15326 4.19525 4.20067 4.20902 4.23371 4.23771 4.24442 4.26857 4.27716 4.28670 4.28986 4.31756 4.32275 4.33890 4.35441 4.36803 4.37546 4.40193 4.42384 4.44361 4.47400 4.48207 4.49379 4.53157 4.54444 4.54738 4.58461 4.60182 4.64993 4.65840 4.67304 4.69197 4.69631 4.71164 4.71528 4.71869 4.74633 4.76006 4.76309 4.77344 4.80167 4.81324 4.82845 4.83994 4.84395 4.88442 4.92303 4.93212 4.94357 4.94873 4.96613 4.99411 4.99989 5.06420 5.10895 5.12254 5.14942 5.16587 5.17904 5.19484 5.25687 5.33175 5.41547 5.44675 5.48253 5.55385 5.59856 5.61638 5.61847 5.63714 5.66849 5.67839 5.73997 5.77615 5.83408 5.91164 6.00002 6.01970 6.08102 6.09036 6.29090 6.30205 6.32249 6.41991 6.48239 6.52017 6.53193 6.53801 6.56544 6.59125 6.59225 6.59922 6.61493 6.62121 6.63268 6.66384 6.68801 6.72321 6.73769 6.74748 6.76144 6.79757 6.82591 6.83462 6.87274 6.87515 6.89850 6.91005 6.94677 7.01094 7.02128 7.05539 7.08338 7.13956 7.18681 7.20076 7.20141 7.24190 7.26114 7.29290 7.31126 7.32432 7.34088 7.34828 7.35671 7.39772 7.42821 7.44770 7.47758 7.48424 7.49865 7.51561 7.52674 7.60916 7.62409 7.65897 7.68271 7.69599 7.70884 7.76419 7.82978 7.86332 7.92290 7.95673 8.06985 8.09487 8.10068 8.11858 8.12711 8.15685 8.17801 8.24047 8.30132 8.33014 8.37341 8.43170 8.57828 8.79429 9.00973 9.08319 9.16255 10.19566 10.20174 10.37072 10.37859 10.48077 10.62911 10.68434 10.80762 10.87938 10.90348 11.11073 11.14673 11.19089 11.35531 11.45203 14.43854 14.47206 14.67320 14.83675 15.08391 19.28998 19.30965 19.32082 19.34847 19.35154 19.35930 19.37317 19.39294 19.40384 19.44638 19.45190 19.46752 19.62922 19.84586 19.86501 24.24502 24.42092 24.60656 24.87926 25.15897 25.17959 25.18852 25.39591 25.64276 36.12909 36.29146 36.99069 50.44927 66.98132 67.03729 67.05656 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 F F F O N N N C C C C C C C C C H H H H H H -0.540414 -0.490005 -0.453092 -0.820930 -0.771868 -1.040608 -1.022288 0.568979 0.139271 1.717194 0.476444 -0.034618 -0.135002 0.197171 0.292841 0.734807 0.157724 0.180272 0.271173 0.170530 0.205855 0.196566 -0.00000 2.3932 -7.0517 -2.6559 7.9062 -88.6613 -94.5396 -95.4343 25.1344 -3.6929 2.6143 4.2171 -1.6612 -2.5559 25.1344 -3.6929 2.6143 110.1990 32.6912 -7.0065 -28.0926 -57.1235 17.3642 8.8146 2.9248 2.8992 -12.2698 -3022.4643 -1353.3610 -326.9805 370.0171 -177.0067 184.1388 5.0222 -3.2411 4.9389 -758.7915 -567.2037 -265.7382 54.1962 -2.0716 41.0907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Single Point Flonicamid CONF6octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-885.9242185 RMSD=3.522e-09 Dipole=-0.7763146,2.8391365,-1.0060375 Quadrupole=4.8287852,-3.000856,-1.8279292,18.3641992,3.2031057,-1.6314992 PG=C01 [X(C9H6F3N3O1)] 0 -1.996298509 -2.3443963453 -0.7679277448 0 0.1037137187 -1.8302804313 -0.5949632869 0 -1.1104773467 -2.0904281345 1.1939788146 0 1.1258952434 -0.1053180558 1.5704207524 0 1.8300052246 1.1797238483 -0.1651756976 0 -2.2234207654 2.5666209644 -0.1964090056 0 4.2148260194 -1.2440465482 -0.7534391816 0 -1.4818752022 -0.1268270385 -0.0964326021 0 -0.5401201156 0.8765185434 0.1662300176 0 -1.1175741889 -1.5951984776 -0.0639646729 0 0.8738434921 0.5864314752 0.5885465403 0 -2.7852800006 0.2407630463 -0.4049014015 0 -0.9708586534 2.203822679 0.0954697296 0 -3.1077026482 1.5960557501 -0.4394829971 0 3.240862763 1.0213651485 0.1387084439 0 3.7848529351 -0.2515063583 -0.3562215075 0 -3.5395176252 -0.5023364647 -0.6259456339 0 -0.2695757651 3.0063644193 0.300080805 0 1.5741255068 1.6408384314 -1.0282834417 0 -4.1192240001 1.906323475 -0.6793960151 0 3.3968499546 1.0649858033 1.2185572573 0 3.7992471496 1.8388446933 -0.3196655823