Gaussian 16 GINC-BELVIS12 ALCAMI Optimization Flonicamid CONF1 gas EM64L-G16RevC.01 3-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 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:-.4733,-1.8057,1.1148;-2.2922,-2.2412,.0556;-.4643,-1.9616,-1.036;1.192,1.1112,1.8452;1.6824,-.0439,-.0395;-2.0649,2.653,-.3608;4.7807,.5217,-1.3496;-1.4577,-.0498,-.1086;-.5132,.9199,.2197;-1.173,-1.5228,.0169;.8584,.663,.7746;-2.6985,.3643,-.5687;-.8894,2.2557,.0905;-2.947,1.7222,-.6848;3.0216,-.3947,.3484;4.0105,.1301,-.5925;-3.4729,-.3437,-.8252;-.1886,3.0356,.3655;1.3609,-.335,-.9468;-3.9077,2.0692,-1.0467;3.1435,-1.4787,.4154;3.2121,.0166,1.3397; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437711/Gau-1861622.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437711/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF1 gas 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 1.3322 1.3305 1.3429 1.2076 1.357 1.4378 1.0056 1.3203 1.3227 1.1488 1.3929 1.5055 1.3866 1.5017 1.3938 1.3853 1.0802 1.084 1.0837 1.4625 1.0929 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 122.0644 119.8701 118.0652 117.7568 122.2236 118.4937 119.2826 125.9684 117.5374 116.406 107.6496 107.4322 112.0763 106.8758 111.8148 110.736 123.8806 121.0927 114.9604 118.7558 121.6412 119.599 124.0827 116.4742 119.4421 123.3411 116.5985 120.0572 111.6335 111.2541 108.4221 108.6629 109.3634 107.4007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 -1 -2 180.5386 estimate D2E/DX2|estimate D2E/DX2 178.5306 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 3.977 -178.9606 -175.7862 1.2762 -121.7033 116.7203 -1.1691 58.0641 -63.5123 178.5982 1.3726 -178.999 0.2532 179.6029 -2.3495 -178.8006 177.7947 1.3436 39.7227 160.7041 -80.2254 -140.4226 -19.4413 99.6293 0.0976 -179.1653 -179.7624 0.9746 -120.4658 62.3821 56.0208 -121.1313 -2.1809 178.2011 -178.9744 1.4076 -0.9681 179.7037 178.3103 -1.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1103.7562948500 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= 2.21D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.48D-07 NBFU= 387 Berny optimization. local minimum Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00310 0.00655 0.00851 0.01670 0.02128 0.02203 0.02272 0.02330 0.02387 0.02529 0.02606 0.03083 0.05158 0.05325 0.06876 0.08145 0.08614 0.10294 0.13467 0.15439 0.15592 0.15820 0.16006 0.16061 0.16384 0.21628 0.22392 0.22518 0.23304 0.23365 0.23906 0.24684 0.24989 0.25318 0.26393 0.28604 0.31321 0.34429 0.34840 0.35514 0.35653 0.35910 0.36366 0.37220 0.39054 0.40306 0.42718 0.46629 0.47249 0.48392 0.49643 0.52804 0.53613 0.58036 0.59261 0.60380 0.61216 1.00275 1.35876 -7.70964467e-10 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 2.54562 2.53956 2.58242 2.30163 2.58118 2.74477 1.90541 2.51609 2.52281 2.17749 2.64751 2.85904 2.63229 2.85232 2.64886 2.63067 2.04370 2.05005 2.05110 2.77439 2.06818 2.06386 2.11978 2.09560 2.06741 2.05004 2.13725 2.07311 2.07280 2.21376 2.04708 2.02116 1.87550 1.86482 1.96132 1.85787 1.95992 1.93851 2.15399 2.10353 2.02462 2.07293 2.10734 2.10280 2.16968 2.04018 2.07332 2.15304 2.03227 2.09781 1.95751 1.93282 1.87668 1.89981 1.90890 1.88668 3.15093 3.11839 0.06905 -3.12148 -3.10328 -0.01063 -2.05921 2.09779 0.04002 1.11264 -1.01354 -3.07132 0.02250 -3.11834 0.00392 3.13376 -0.02645 -3.11326 3.10779 0.02098 0.74797 2.86497 -1.34002 -2.38627 -0.26927 1.80893 0.00236 -3.12221 3.13688 0.01231 -2.23402 0.95499 0.85350 -2.24067 -0.03505 3.10577 -3.12795 0.01287 -0.01599 3.13779 3.10863 -0.02078 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00011 0.00010 -0.00015 -0.00017 -0.00027 -0.00027 -0.00027 -0.00000 -0.00000 -0.00000 0.00003 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00002 -0.00003 -0.00007 -0.00004 -0.00006 0.00001 -0.00000 0.00003 0.00002 0.00007 0.00009 0.00006 0.00007 -0.00005 0.00003 -0.00003 0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00005 -0.00004 -0.00003 -0.00000 0.00001 -0.00001 -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 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00006 0.00005 0.00004 -0.00004 0.00001 -0.00007 0.00004 -0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00012 0.00010 -0.00016 -0.00017 -0.00027 -0.00028 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 -0.00005 -0.00001 -0.00000 0.00001 0.00002 0.00009 0.00011 0.00011 0.00013 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 2.54563 2.53954 2.58244 2.30162 2.58119 2.74476 1.90541 2.51608 2.52282 2.17749 2.64749 2.85903 2.63230 2.85231 2.64887 2.63066 2.04370 2.05006 2.05110 2.77439 2.06818 2.06386 2.11977 2.09559 2.06742 2.05004 2.13726 2.07312 2.07279 2.21374 2.04708 2.02117 1.87551 1.86481 1.96133 1.85788 1.95993 1.93849 2.15399 2.10355 2.02460 2.07292 2.10734 2.10280 2.16968 2.04018 2.07332 2.15304 2.03227 2.09782 1.95751 1.93284 1.87668 1.89980 1.90890 1.88668 3.15094 3.11839 0.06916 -3.12138 -3.10344 -0.01080 -2.05949 2.09752 0.03974 1.11264 -1.01355 -3.07132 0.02249 -3.11834 0.00392 3.13377 -0.02643 -3.11327 3.10782 0.02099 0.74792 2.86493 -1.34005 -2.38634 -0.26933 1.80887 0.00235 -3.12221 3.13688 0.01232 -2.23392 0.95510 0.85362 -2.24054 -0.03506 3.10576 -3.12798 0.01284 -0.01598 3.13778 3.10862 -0.02080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000463 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.992733e-10 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 1.3471 1.3439 1.3666 1.218 1.3659 1.4525 1.0083 1.3315 1.335 1.1523 1.401 1.5129 1.3929 1.5094 1.4017 1.3921 1.0815 1.0848 1.0854 1.4681 1.0944 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 121.4543 120.0691 118.4539 117.4588 122.4553 118.7805 118.7629 126.839 117.2893 115.8039 107.4581 106.8463 112.3754 106.4483 112.2952 111.0683 123.4143 120.5236 116.0024 118.7699 120.7415 120.4813 124.3135 116.8938 118.7927 123.3602 116.4407 120.1957 112.1571 110.7425 107.5259 108.8509 109.372 108.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 -1 180.5351 -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 3.9561 -178.8479 -177.8051 -0.609 -117.9841 120.1946 2.2929 63.7494 -58.0718 -175.9736 1.2889 -178.6677 0.2248 179.551 -1.5153 -178.3767 178.0632 1.2018 42.8553 164.1505 -76.7775 -136.7233 -15.4281 103.6439 0.1354 -178.8893 179.7297 0.7051 -127.9998 54.7172 48.902 -128.381 -2.0084 177.9474 -179.2186 0.7372 -0.9161 179.7819 178.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206672894 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:-.4733,-1.8057,1.1148;-2.2922,-2.2412,.0556;-.4643,-1.9616,-1.036;1.192,1.1112,1.8452;1.6824,-.0438,-.0395;-2.0649,2.653,-.3608;4.7807,.5217,-1.3496;-1.4577,-.0498,-.1086;-.5132,.9199,.2197;-1.173,-1.5228,.0169;.8584,.663,.7746;-2.6985,.3643,-.5687;-.8894,2.2557,.0905;-2.947,1.7222,-.6848;3.0216,-.3948,.3484;4.0105,.1301,-.5925;-3.4729,-.3437,-.8252;-.1886,3.0356,.3656;1.3609,-.335,-.9468;-3.9077,2.0691,-1.0467;3.1435,-1.4787,.4154;3.2121,.0166,1.3397; 0.000000 2.149397 0.000000 2.156421 2.147329 0.000000 3.437256 5.155588 4.526177 0.000000 3.013819 4.542504 3.046121 2.264204 0.000000 4.958826 4.917055 4.930667 4.224934 4.627923 0.000000 6.252503 7.722290 5.811615 4.840793 3.411142 7.237529 0.000000 2.355606 2.350614 2.345526 3.490833 3.140798 2.781593 6.386216 0.000000 2.869025 3.630953 3.143525 2.363518 2.411700 2.397570 5.535919 1.392894 0.000000 1.332225 1.330503 1.342910 3.984116 3.216105 4.286605 6.441532 1.505476 2.538291 0.000000 2.825448 4.344756 3.451965 1.207568 1.356987 3.714087 4.462872 2.579196 1.501681 3.078620 0.000000 3.534768 2.709866 3.258749 4.638976 4.431508 2.383814 7.521450 1.386629 2.388664 2.496256 3.813762 0.000000 4.209130 4.710671 4.385718 2.953062 3.452300 1.320334 6.101652 2.382817 1.393762 3.789778 2.461552 2.698986 0.000000 4.669410 4.084713 4.456101 4.889239 4.996594 1.322675 7.848570 2.385350 2.717568 3.764205 4.210980 1.385275 2.262607 0.000000 3.846053 5.633070 4.064869 2.802819 1.437775 5.971909 2.611045 4.515731 3.773521 4.356235 2.445427 5.842646 4.731479 6.416607 0.000000 5.173607 6.765129 4.959398 3.853464 2.399237 6.582450 1.148788 5.492486 4.663382 5.474649 3.476950 6.713089 5.384537 7.137907 1.462451 0.000000 3.859934 2.402187 3.422552 5.568562 5.223448 3.343377 8.315427 2.158966 3.383573 2.718351 4.725782 1.080210 3.777544 2.136364 6.599941 7.502036 0.000000 4.907167 5.689049 5.197288 2.792551 3.625920 2.048035 5.827095 3.369746 2.145447 4.676459 2.625392 3.782605 1.084009 3.230646 4.698157 5.195377 4.860493 0.000000 3.126816 4.240701 2.446449 3.148813 1.005594 4.583408 3.548369 2.954377 2.539235 2.959757 2.052278 4.136511 3.584887 4.781096 2.106860 2.713296 4.835423 3.934991 0.000000 5.610833 4.733240 5.301280 5.940272 6.060352 2.051178 8.830320 3.372314 3.800966 4.638098 5.292425 2.144086 3.230824 1.083671 7.485474 8.164805 2.461648 4.093937 5.792117 0.000000 3.698223 5.500680 3.918679 3.544072 2.097804 6.693309 3.130093 4.846356 4.377532 4.335037 3.152429 6.204339 5.505925 6.967788 1.092873 2.087109 6.826772 5.611075 2.518155 8.027732 0.000000 4.117383 6.086299 4.803405 2.352552 2.060534 6.139052 3.154073 4.889629 3.993449 4.831952 2.505396 6.220708 4.836902 6.703819 1.090000 2.093781 7.036039 4.650540 2.962792 7.784512 1.759248 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:-.4605,-1.8534,1.1038;-2.2848,-2.2908,.0547;-.4666,-1.9924,-1.0481;1.1937,1.0671,1.8448;1.6766,-.0705,-.0524;-2.0879,2.6076,-.325;4.762,.5227,-1.3808;-1.4637,-.0936,-.0985;-.5223,.8788,.2305;-1.1699,-1.5659,.0134;.8547,.6253,.7733;-2.7102,.3171,-.5462;-.9069,2.2134,.1145;-2.9671,1.6744,-.6498;3.0207,-.4168,.3229;3.9996,.1209,-.6212;-3.4826,-.3932,-.8025;-.2084,2.9951,.3904;1.3501,-.3564,-.9595;-3.9324,2.0187,-1.0019;3.1491,-1.5006,.3805;3.2161,-.0121,1.3159; 0.7591267 0.3852059 0.3026223 -24.74793 -24.74733 -24.74678 -19.12863 -14.38471 -14.34745 -14.33459 -10.46462 -10.31705 -10.27794 -10.25406 -10.24628 -10.24490 -10.23884 -10.23031 -10.22683 -1.36456 -1.27224 -1.27055 -1.09091 -0.99472 -0.98305 -0.93291 -0.88223 -0.82403 -0.78962 -0.76308 -0.69705 -0.68664 -0.64633 -0.63861 -0.63289 -0.62686 -0.59007 -0.55059 -0.54474 -0.52620 -0.51608 -0.51246 -0.50950 -0.49275 -0.48080 -0.47721 -0.46625 -0.45590 -0.45150 -0.44677 -0.43502 -0.42477 -0.41809 -0.38752 -0.36746 -0.35742 -0.34060 -0.31990 -0.30709 -0.29973 -0.28988 -0.08710 -0.06624 -0.02300 -0.01217 -0.00333 0.00216 0.00688 0.01263 0.01682 0.02487 0.03323 0.03917 0.04308 0.05148 0.05470 0.05877 0.07083 0.07280 0.07710 0.08406 0.09002 0.09235 0.09385 0.10266 0.10405 0.11078 0.11601 0.11901 0.12708 0.12861 0.13480 0.14242 0.14849 0.15191 0.15638 0.16314 0.16960 0.17425 0.17694 0.18086 0.18671 0.19123 0.19619 0.19925 0.20516 0.20670 0.21206 0.21360 0.22113 0.22479 0.23073 0.23397 0.23835 0.24162 0.24295 0.25061 0.25573 0.26023 0.26393 0.26787 0.27003 0.27475 0.28663 0.29311 0.29651 0.30276 0.30963 0.31532 0.32241 0.32589 0.32719 0.33142 0.33944 0.34709 0.35673 0.35996 0.36894 0.37155 0.37352 0.39123 0.39661 0.41358 0.42107 0.43359 0.44078 0.46142 0.46883 0.48050 0.48944 0.50195 0.51015 0.52778 0.52914 0.54008 0.54789 0.57033 0.57593 0.58894 0.59074 0.60163 0.60770 0.61059 0.61565 0.62933 0.64349 0.64941 0.65930 0.67127 0.67735 0.68797 0.70144 0.70644 0.71177 0.72097 0.72523 0.73883 0.75434 0.76050 0.78538 0.78766 0.79815 0.80741 0.81803 0.84959 0.86856 0.87993 0.88621 0.89163 0.89989 0.91417 0.92459 0.93301 0.94615 0.95882 0.96765 1.00176 1.00543 1.02212 1.03567 1.04113 1.05303 1.07806 1.08120 1.09313 1.10638 1.11783 1.14845 1.17697 1.19542 1.20384 1.25239 1.26317 1.27094 1.28219 1.28541 1.30007 1.32877 1.35604 1.37628 1.37855 1.39488 1.40277 1.41775 1.43777 1.43874 1.44386 1.45518 1.46474 1.47906 1.49078 1.49690 1.51164 1.52300 1.52835 1.54952 1.56172 1.57729 1.57956 1.59045 1.62373 1.62658 1.66084 1.67658 1.70157 1.72198 1.72707 1.73470 1.74543 1.76418 1.78282 1.78785 1.81247 1.82156 1.82666 1.86123 1.86440 1.89988 1.91369 1.94319 1.95034 1.98407 1.98806 2.00536 2.03594 2.05384 2.05577 2.06520 2.07126 2.07730 2.11037 2.12632 2.16545 2.16782 2.21241 2.21675 2.25999 2.29157 2.34013 2.35527 2.37653 2.40245 2.40836 2.44960 2.49660 2.51850 2.55157 2.57565 2.59997 2.60710 2.61154 2.65640 2.68531 2.70857 2.72523 2.72996 2.75741 2.77593 2.79416 2.80301 2.81829 2.82705 2.86897 2.87886 2.88420 2.88984 2.90814 2.91081 2.93162 2.93788 2.93825 2.95132 2.98796 3.01714 3.02698 3.03558 3.10195 3.13993 3.19959 3.21685 3.24202 3.33952 3.36749 3.39807 3.44101 3.48869 3.56719 3.58936 3.62059 3.66085 3.68314 3.71486 3.73004 3.73359 3.74235 3.75790 3.76833 3.77421 3.78853 3.85489 3.89995 3.91100 3.91694 3.93936 3.94489 3.95683 4.01340 4.04550 4.05531 4.11704 4.17636 4.18550 4.20937 4.40926 4.42765 4.58287 4.69007 4.81462 4.92112 4.93162 4.95585 5.09419 5.22652 5.23559 5.75839 6.29937 6.33206 6.35176 6.36548 6.37662 6.44193 6.45837 6.74426 6.75993 23.50496 23.64086 23.79504 23.86591 23.91280 23.97927 24.06721 24.10515 24.32580 35.56825 35.65549 35.86495 50.02202 66.73366 66.74965 66.80145 1-A. -3.1545 -2.3842 -0.7338 4.0216 -98.5115 -97.3593 -98.1168 -6.7639 10.6808 -0.8078 -0.5156 0.6365 -0.1209 -6.7639 10.6808 -0.8078 -153.5251 -56.0434 -0.3000 14.0626 -44.9236 46.1694 -26.2433 -22.9279 4.6482 3.3487 -3478.4398 -1266.9404 -460.0323 -113.7002 349.4190 96.0699 17.9526 26.0439 -6.5262 -737.9532 -648.2485 -283.9944 21.1440 4.1520 -6.2172 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:-.4955,-1.8323,1.0953;-2.2734,-2.2638,-.0708;-.3801,-1.928,-1.0788;1.2609,1.2715,1.747;1.6822,-.0886,-.0289;-2.117,2.6785,-.3136;4.8095,.4386,-1.3603;-1.4568,-.035,-.1299;-.5147,.9455,.2075;-1.1581,-1.5151,-.0339;.8822,.7163,.7313;-2.7185,.3675,-.5616;-.9182,2.2845,.1113;-2.9954,1.7292,-.6445;3.0397,-.4084,.3765;4.0345,.0772,-.5879;-3.4757,-.3626,-.8131;-.2193,3.0628,.3988;1.3258,-.497,-.8792;-3.9697,2.0687,-.9815;3.1635,-1.4889,.4983;3.2136,.0645,1.3455; 0.000000 2.169529 0.000000 2.179242 2.171054 0.000000 3.625427 5.319229 4.573275 0.000000 3.007801 4.514411 2.956093 2.276273 0.000000 4.996144 4.950691 4.982118 4.199438 4.708600 0.000000 6.271408 7.689857 5.710710 4.789789 3.439599 7.354508 0.000000 2.378086 2.374385 2.375485 3.551816 3.141022 2.798701 6.403514 0.000000 2.916350 3.670176 3.151147 2.372570 2.439595 2.416975 5.573391 1.401000 0.000000 1.347083 1.343876 1.366556 4.097317 3.178310 4.310877 6.417793 1.512941 2.554751 0.000000 2.919946 4.413843 3.444094 1.217971 1.365901 3.733195 4.458220 2.603225 1.509382 3.118812 0.000000 3.539208 2.713378 3.317309 4.688531 4.456165 2.400857 7.570601 1.392950 2.404632 2.501489 3.841616 0.000000 4.253837 4.749366 4.410270 2.906892 3.523194 1.331457 6.195119 2.393399 1.401718 3.809887 2.466772 2.714545 0.000000 4.686249 4.098095 4.517008 4.903536 5.055975 1.335016 7.943235 2.396827 2.737485 3.778119 4.237266 1.392089 2.279103 0.000000 3.878468 5.645564 4.015262 2.804455 1.452469 6.049500 2.620261 4.540325 3.807353 4.360574 2.458832 5.885506 4.794487 6.483419 0.000000 5.196250 6.748188 4.873476 3.817264 2.423551 6.684494 1.152279 5.511528 4.699191 5.459411 3.476482 6.759300 5.467195 7.221644 1.468143 0.000000 3.831846 2.368688 3.479014 5.626653 5.224295 3.368070 8.341839 2.156385 3.394119 2.703083 4.747621 1.081480 3.795031 2.152877 6.623281 7.526450 0.000000 4.952103 5.728181 5.207351 2.686431 3.705313 2.063103 5.938812 3.377457 2.146277 4.693089 2.613357 3.799085 1.084842 3.251727 4.761356 5.289785 4.879140 0.000000 2.999808 4.090185 2.235554 3.166838 1.008298 4.717697 3.639083 2.918556 2.578682 2.814354 2.064573 4.147877 3.708571 4.866671 2.126471 2.784157 4.803874 4.085677 0.000000 5.621442 4.740947 5.372881 5.953079 6.124125 2.061737 8.937353 3.386090 3.822579 4.652585 5.320096 2.153111 3.248475 1.085394 7.557284 8.257661 2.486665 4.118182 5.885280 0.000000 3.723280 5.521291 3.903509 3.577637 2.105576 6.775691 3.143133 4.884225 4.420490 4.354286 3.181472 6.258410 5.572150 7.042364 1.094434 2.095604 6.860558 5.671958 2.501679 8.107377 0.000000 4.173547 6.126552 4.770947 2.330582 2.063455 6.164479 3.163507 4.898920 3.996498 4.848641 2.497565 6.238505 4.850128 6.729311 1.092147 2.100464 7.041923 4.655186 2.971192 7.812317 1.770090 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:-.4531,-1.8482,1.1802;-2.2308,-2.3611,.0474;-.3557,-2.0143,-.9905;1.2336,1.3169,1.7098;1.6711,-.0918,-.0238;-2.1965,2.5724,-.3623;4.7722,.4648,-1.4037;-1.469,-.1168,-.0946;-.5479,.8969,.2002;-1.1336,-1.5852,.0479;.859,.7189,.7171;-2.7441,.2407,-.5267;-.9846,2.2218,.0633;-3.0547,1.5918,-.6523;3.0398,-.3652,.3783;4.0134,.1113,-.6119;-3.4857,-.5154,-.7458;-.3021,3.0258,.3175;1.3169,-.5371,-.8562;-4.0401,1.8963,-.9905;3.1908,-1.4378,.535;3.2112,.1441,1.3291; 0.7525806 0.3823956 0.2974848 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= 404 404 404 404 404 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= 2.32D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.94D-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= 404 404 404 404 404 MxSgAt= 22 MxSgA2= 22. 1 -1.24106674e+00 -9.38002312e-01 -2.88686818e-01 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 0.007748696 -0.004008274 0.011741597 -0.012078313 -0.008325992 0.000579687 0.010200171 -0.005702436 -0.012722008 0.004668406 0.005417176 0.014329833 -0.001420263 -0.002964749 -0.005039608 -0.002442647 0.012450434 -0.001016018 0.005459996 0.002955411 -0.005619938 -0.000691795 0.000554081 -0.000045948 0.001759318 -0.000305959 0.001834881 -0.004219976 0.010971649 0.000551943 -0.005781911 -0.000719721 -0.007598310 -0.004770610 -0.003358913 -0.002035161 0.007545387 0.003394944 0.002275020 -0.008339259 -0.002182612 -0.003032472 0.006891642 -0.002614446 0.002211591 -0.001695107 -0.001804468 0.003693461 0.000292639 -0.002172397 0.000339840 0.001448069 -0.000056538 0.000823565 -0.002269787 -0.001483506 -0.002075943 -0.001424342 0.000436141 -0.000516050 -0.000074650 -0.001783607 -0.000082972 -0.000805664 0.001303779 0.001403010 0.014329833 0.005213538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -885.843523861595 -885.843524464740 -0.000000603146 -885.843524461740 0.000000003000 -885.843524472792 -0.000000011052 -885.843524473390 -0.000000000598 -885.843524473611 -0.000000000220 -885.843524473580 0.000000000031 -885.843524473645 -0.000000000066 -885.843524474 8 8.827746608150e+02 -4.273061663547e+03 1.407668029770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415243650 LenY= 1415079993 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) PT37385.800S Sat Aug 3 10:53:51 2024 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 -0.041230 -0.113957 -0.067166 -0.287748 -0.019205 -0.011943 -0.298533 0.049957 0.510020 0.278210 -0.663967 0.517055 -0.718396 -0.227872 -0.213164 0.138736 0.151355 0.154708 0.289884 0.145674 0.204096 0.223486 -0.00000 -24.75042 -24.74915 -24.74848 -19.12934 -14.38500 -14.35173 -14.33448 -10.47040 -10.32021 -10.27915 -10.25986 -10.24956 -10.24948 -10.24392 -10.23100 -10.23055 -1.35653 -1.26971 -1.26588 -1.08545 -0.99018 -0.97707 -0.93034 -0.88126 -0.82233 -0.78741 -0.76375 -0.69623 -0.68444 -0.64404 -0.63501 -0.62925 -0.62506 -0.58735 -0.54864 -0.54411 -0.52339 -0.51549 -0.51144 -0.50773 -0.49286 -0.48038 -0.47647 -0.46616 -0.45610 -0.45219 -0.44670 -0.43418 -0.42674 -0.41848 -0.38670 -0.36514 -0.35568 -0.34079 -0.31995 -0.30644 -0.30148 -0.29156 -0.09331 -0.07023 -0.02251 -0.01218 -0.00389 0.00153 0.00719 0.01383 0.01711 0.02397 0.03240 0.03897 0.04257 0.05066 0.05460 0.05801 0.06738 0.07222 0.07646 0.08050 0.08850 0.09028 0.09243 0.09986 0.10385 0.11079 0.11514 0.11688 0.12375 0.12761 0.13378 0.14099 0.14451 0.14938 0.15602 0.15847 0.16492 0.16890 0.17363 0.17914 0.18325 0.18796 0.19297 0.19743 0.20064 0.20391 0.20766 0.21258 0.21972 0.22561 0.22817 0.23186 0.23487 0.23743 0.23995 0.24842 0.25266 0.25911 0.26258 0.26824 0.27052 0.27538 0.28523 0.28909 0.29623 0.29945 0.30661 0.30876 0.31849 0.32521 0.32658 0.32886 0.33710 0.34340 0.35285 0.35820 0.35981 0.37002 0.37130 0.38724 0.39187 0.40243 0.41993 0.43089 0.44120 0.45745 0.46529 0.47791 0.48890 0.49803 0.51493 0.52481 0.52820 0.53901 0.54669 0.56325 0.57504 0.58319 0.58615 0.60143 0.60486 0.60984 0.61167 0.62995 0.64279 0.65027 0.65547 0.67170 0.67432 0.68674 0.69603 0.70466 0.71057 0.72043 0.72313 0.73307 0.75450 0.76605 0.78070 0.78349 0.79808 0.81015 0.81504 0.84994 0.86434 0.87781 0.88499 0.88996 0.89468 0.90673 0.92390 0.92977 0.95147 0.95942 0.96496 0.99816 1.00514 1.01748 1.03123 1.04291 1.04823 1.07352 1.07933 1.09160 1.10682 1.11419 1.14833 1.17447 1.18949 1.19838 1.24869 1.25742 1.26864 1.27570 1.28394 1.29168 1.32739 1.35057 1.36481 1.37118 1.39573 1.40277 1.40837 1.43074 1.44064 1.44101 1.45293 1.45881 1.47542 1.48794 1.49057 1.50788 1.51536 1.52795 1.55135 1.55506 1.56975 1.57413 1.58527 1.61532 1.62075 1.64913 1.66053 1.69527 1.71797 1.72134 1.72881 1.74745 1.75374 1.76828 1.78254 1.80440 1.81438 1.82005 1.84458 1.85782 1.89138 1.90298 1.93863 1.94309 1.96613 1.98254 2.01380 2.03028 2.03828 2.05400 2.05925 2.06207 2.07387 2.10415 2.11454 2.15027 2.15417 2.20354 2.20634 2.25834 2.29032 2.33794 2.34999 2.36431 2.38803 2.40021 2.44193 2.48650 2.50852 2.53773 2.57184 2.58649 2.59620 2.61470 2.64853 2.67543 2.70166 2.71427 2.72364 2.75654 2.76912 2.78310 2.78701 2.80321 2.81628 2.85624 2.86922 2.87969 2.88266 2.88796 2.90299 2.91497 2.92395 2.93341 2.94142 2.97102 2.99608 3.00778 3.01363 3.09853 3.12217 3.18207 3.19345 3.22495 3.32259 3.35420 3.37735 3.41745 3.47008 3.54598 3.57978 3.60772 3.64158 3.68310 3.71477 3.72189 3.72818 3.73803 3.74937 3.76049 3.77365 3.78098 3.84357 3.88057 3.89910 3.90194 3.92889 3.93508 3.94248 4.01002 4.03816 4.04914 4.08893 4.14651 4.17074 4.18568 4.39974 4.41908 4.57615 4.66771 4.80380 4.89253 4.91142 4.93556 5.08517 5.20158 5.22666 5.74805 6.28834 6.32688 6.34913 6.36261 6.37183 6.43448 6.45110 6.70252 6.73135 23.47650 23.62469 23.78398 23.83606 23.88733 23.95061 24.02906 24.07291 24.30640 35.55564 35.62982 35.85660 50.01039 66.72814 66.74644 66.79882 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 -0.044410 -0.116963 -0.081833 -0.293197 -0.023113 -0.010066 -0.294548 0.009100 0.657013 0.227474 -0.639968 0.505657 -0.751330 -0.249427 -0.233714 0.154151 0.153656 0.160655 0.292089 0.149268 0.204092 0.225412 -0.00000 -1.33548820e+00 -1.01111627e+00 -1.38574909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3945 -2.5700 -0.3522 4.2722 -98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557 -0.3003 0.0444 0.2559 -6.2859 11.3137 -1.2557 -154.6245 -55.0420 3.9693 14.4220 -44.7727 48.7541 -25.5351 -23.3823 2.8410 1.1334 -3517.7313 -1286.5269 -439.5508 -92.8077 357.8550 95.3337 13.4486 30.3224 -6.2596 -755.0359 -658.1155 -288.6729 18.1555 -1.5756 -5.4554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -885.8435245 5.997E-9 3.414E-6 -0.6169581,0.3355401,0.2814179,-4.9281156,8.2181288,-1.1826107 C01 [X(C9H6F3N3O1)] -1.357807 -0.9732393 -0.1850767 0.000002596 -0.000001401 0.000003260 0.000004112 0.000003926 -0.000000534 0.000005288 -0.000000317 -0.000006624 -0.000001722 -0.000004152 -0.000004112 0.000004173 -0.000001349 -0.000004233 0.000004458 0.000002882 0.000001693 -0.000000033 0.000000454 0.000001056 0.000008174 -0.000002380 0.000002145 -0.000001452 -0.000001596 -0.000000117 -0.000015123 0.000001644 0.000001827 -0.000001184 0.000006207 0.000007571 -0.000002963 0.000003646 -0.000003301 -0.000002009 -0.000000099 -0.000001453 -0.000002726 -0.000008128 0.000000246 -0.000002122 -0.000000512 0.000001320 0.000000514 0.000000372 0.000000043 0.000000306 -0.000000312 -0.000000194 -0.000000500 0.000000064 0.000001153 -0.000000575 -0.000000060 0.000000909 0.000000870 0.000000879 -0.000000573 0.000000247 0.000000304 -0.000000278 -0.000000330 -0.000000072 0.000000192 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:-.4955,-1.8323,1.0953;-2.2734,-2.2638,-.0708;-.3801,-1.928,-1.0788;1.2609,1.2715,1.747;1.6822,-.0886,-.0289;-2.117,2.6785,-.3136;4.8095,.4386,-1.3603;-1.4568,-.035,-.1299;-.5147,.9455,.2075;-1.1581,-1.5151,-.0339;.8822,.7163,.7313;-2.7185,.3675,-.5616;-.9182,2.2845,.1113;-2.9954,1.7292,-.6445;3.0397,-.4084,.3765;4.0345,.0772,-.5879;-3.4757,-.3626,-.8131;-.2193,3.0628,.3988;1.3258,-.497,-.8792;-3.9697,2.0687,-.9815;3.1635,-1.4889,.4983;3.2136,.0645,1.3455; Gaussian 16 GINC-BELVIS12 ALCAMI Optimization Flonicamid CONF1 gas 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:-.4955,-1.8323,1.0953;-2.2734,-2.2638,-.0708;-.3801,-1.928,-1.0788;1.2609,1.2715,1.747;1.6822,-.0886,-.0289;-2.117,2.6785,-.3136;4.8095,.4386,-1.3603;-1.4568,-.035,-.1299;-.5147,.9455,.2075;-1.1581,-1.5151,-.0339;.8822,.7163,.7313;-2.7185,.3675,-.5616;-.9182,2.2845,.1113;-2.9954,1.7292,-.6445;3.0397,-.4084,.3765;4.0345,.0772,-.5879;-3.4757,-.3626,-.8131;-.2193,3.0628,.3988;1.3258,-.497,-.8792;-3.9697,2.0687,-.9815;3.1635,-1.4889,.4983;3.2136,.0645,1.3455; Optimization Flonicamid CONF1 gas 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 1.3471 1.3439 1.3666 1.218 1.3659 1.4525 1.0083 1.3315 1.335 1.1523 1.401 1.5129 1.3929 1.5094 1.4017 1.3921 1.0815 1.0848 1.0854 1.4681 1.0944 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 121.4543 120.0691 118.4539 117.4588 122.4553 118.7805 118.7629 126.839 117.2893 115.8039 107.4581 106.8463 112.3754 106.4483 112.2952 111.0683 123.4143 120.5236 116.0024 118.7699 120.7415 120.4813 124.3135 116.8938 118.7927 123.3602 116.4407 120.1957 112.1571 110.7425 107.5259 108.8509 109.372 108.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 -1 -2 180.5351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6705 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 3.9561 -178.8479 -177.8051 -0.609 -117.9841 120.1946 2.2929 63.7494 -58.0718 -175.9736 1.2889 -178.6677 0.2248 179.551 -1.5153 -178.3767 178.0632 1.2018 42.8553 164.1505 -76.7775 -136.7233 -15.4281 103.6439 0.1354 -178.8893 179.7297 0.7051 -127.9998 54.7172 48.902 -128.381 -2.0084 177.9474 -179.2186 0.7372 -0.9161 179.7819 178.1112 -1.1908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00299 0.00569 0.00643 0.01521 0.01570 0.01781 0.02144 0.02266 0.02780 0.02890 0.03500 0.03911 0.05134 0.05265 0.06342 0.06847 0.08522 0.11596 0.11703 0.12367 0.12751 0.13209 0.13242 0.13533 0.17291 0.17734 0.19198 0.20053 0.20448 0.20489 0.20778 0.22277 0.22838 0.23591 0.24378 0.24692 0.25912 0.30818 0.32077 0.32706 0.33269 0.33988 0.34773 0.35145 0.35559 0.36305 0.37571 0.38442 0.40051 0.44579 0.45025 0.46443 0.46875 0.49593 0.50970 0.54623 0.58993 0.81888 1.25291 Angle between quadratic step and forces= 77.65 degrees. 1 2 0.00007195 0.00000001 0.00000000 0.00000000 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 2.54562 2.53956 2.58242 2.30163 2.58118 2.74477 1.90541 2.51609 2.52281 2.17749 2.64751 2.85904 2.63229 2.85232 2.64886 2.63067 2.04370 2.05005 2.05110 2.77439 2.06818 2.06386 2.11978 2.09560 2.06741 2.05004 2.13725 2.07311 2.07280 2.21376 2.04708 2.02116 1.87550 1.86482 1.96132 1.85787 1.95992 1.93851 2.15399 2.10353 2.02462 2.07293 2.10734 2.10280 2.16968 2.04018 2.07332 2.15304 2.03227 2.09781 1.95751 1.93282 1.87668 1.89981 1.90890 1.88668 3.15093 3.11839 0.06905 -3.12148 -3.10328 -0.01063 -2.05921 2.09779 0.04002 1.11264 -1.01354 -3.07132 0.02250 -3.11834 0.00392 3.13376 -0.02645 -3.11326 3.10779 0.02098 0.74797 2.86497 -1.34002 -2.38627 -0.26927 1.80893 0.00236 -3.12221 3.13688 0.01231 -2.23402 0.95499 0.85350 -2.24067 -0.03505 3.10577 -3.12795 0.01287 -0.01599 3.13779 3.10863 -0.02078 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -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 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00010 0.00009 -0.00015 -0.00016 -0.00019 -0.00019 -0.00019 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00004 0.00002 -0.00006 -0.00005 -0.00004 -0.00009 -0.00007 -0.00006 -0.00001 -0.00000 0.00001 0.00002 0.00011 0.00012 0.00013 0.00014 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -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 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00010 0.00009 -0.00015 -0.00016 -0.00019 -0.00019 -0.00019 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00004 0.00002 -0.00006 -0.00005 -0.00004 -0.00009 -0.00007 -0.00006 -0.00001 -0.00000 0.00001 0.00002 0.00011 0.00012 0.00013 0.00014 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 2.54563 2.53953 2.58245 2.30162 2.58119 2.74476 1.90541 2.51608 2.52283 2.17749 2.64749 2.85903 2.63231 2.85231 2.64887 2.63065 2.04370 2.05006 2.05110 2.77439 2.06818 2.06386 2.11977 2.09559 2.06742 2.05004 2.13726 2.07311 2.07279 2.21374 2.04709 2.02118 1.87550 1.86481 1.96133 1.85788 1.95993 1.93849 2.15399 2.10355 2.02460 2.07292 2.10733 2.10280 2.16968 2.04018 2.07333 2.15304 2.03226 2.09782 1.95751 1.93283 1.87668 1.89980 1.90890 1.88668 3.15093 3.11839 0.06915 -3.12139 -3.10343 -0.01079 -2.05940 2.09760 0.03983 1.11270 -1.01348 -3.07126 0.02249 -3.11834 0.00393 3.13378 -0.02642 -3.11326 3.10783 0.02099 0.74790 2.86492 -1.34006 -2.38636 -0.26934 1.80886 0.00235 -3.12221 3.13688 0.01232 -2.23391 0.95511 0.85363 -2.24053 -0.03506 3.10575 -3.12799 0.01283 -0.01599 3.13777 3.10862 -0.02081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000228 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.990247e-10 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 1.3471 1.3439 1.3666 1.218 1.3659 1.4525 1.0083 1.3315 1.335 1.1523 1.401 1.5129 1.3929 1.5094 1.4017 1.3921 1.0815 1.0848 1.0854 1.4681 1.0944 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 121.4543 120.0691 118.4539 117.4588 122.4553 118.7805 118.7629 126.839 117.2893 115.8039 107.4581 106.8463 112.3754 106.4483 112.2952 111.0683 123.4143 120.5236 116.0024 118.7699 120.7415 120.4813 124.3135 116.8938 118.7927 123.3602 116.4407 120.1957 112.1571 110.7425 107.5259 108.8509 109.372 108.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 -1 180.5351 -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 3.9561 -178.8479 -177.8051 -0.609 -117.9841 120.1946 2.2929 63.7494 -58.0718 -175.9736 1.2889 -178.6677 0.2248 179.551 -1.5153 -178.3767 178.0632 1.2018 42.8553 164.1505 -76.7775 -136.7233 -15.4281 103.6439 0.1354 -178.8893 179.7297 0.7051 -127.9998 54.7172 48.902 -128.381 -2.0084 177.9474 -179.2186 0.7372 -0.9161 179.7819 178.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 404 A 388 A 388 624 404 58 58 1096.7961990540 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 -0.0207505656 0.000000 2.169529 0.000000 2.179242 2.171054 0.000000 3.625427 5.319229 4.573275 0.000000 3.007801 4.514411 2.956093 2.276273 0.000000 4.996144 4.950691 4.982118 4.199438 4.708600 0.000000 6.271408 7.689857 5.710710 4.789789 3.439599 7.354508 0.000000 2.378086 2.374385 2.375485 3.551816 3.141022 2.798701 6.403514 0.000000 2.916350 3.670176 3.151147 2.372570 2.439595 2.416975 5.573391 1.401000 0.000000 1.347083 1.343876 1.366556 4.097317 3.178310 4.310877 6.417793 1.512941 2.554751 0.000000 2.919946 4.413843 3.444094 1.217971 1.365901 3.733195 4.458220 2.603225 1.509382 3.118812 0.000000 3.539208 2.713378 3.317309 4.688531 4.456165 2.400857 7.570601 1.392950 2.404632 2.501489 3.841616 0.000000 4.253837 4.749366 4.410270 2.906892 3.523194 1.331457 6.195119 2.393399 1.401718 3.809887 2.466772 2.714545 0.000000 4.686249 4.098095 4.517008 4.903536 5.055975 1.335016 7.943235 2.396827 2.737485 3.778119 4.237266 1.392089 2.279103 0.000000 3.878468 5.645564 4.015262 2.804455 1.452469 6.049500 2.620261 4.540325 3.807353 4.360574 2.458832 5.885506 4.794487 6.483419 0.000000 5.196250 6.748188 4.873476 3.817264 2.423551 6.684494 1.152279 5.511528 4.699191 5.459411 3.476482 6.759300 5.467195 7.221644 1.468143 0.000000 3.831846 2.368688 3.479014 5.626653 5.224295 3.368070 8.341839 2.156385 3.394119 2.703083 4.747621 1.081480 3.795031 2.152877 6.623281 7.526450 0.000000 4.952103 5.728181 5.207351 2.686431 3.705313 2.063103 5.938812 3.377457 2.146277 4.693089 2.613357 3.799085 1.084842 3.251727 4.761356 5.289785 4.879140 0.000000 2.999808 4.090185 2.235554 3.166838 1.008298 4.717697 3.639083 2.918556 2.578682 2.814354 2.064573 4.147877 3.708571 4.866671 2.126471 2.784157 4.803874 4.085677 0.000000 5.621442 4.740947 5.372881 5.953079 6.124125 2.061737 8.937353 3.386090 3.822579 4.652585 5.320096 2.153111 3.248475 1.085394 7.557284 8.257661 2.486665 4.118182 5.885280 0.000000 3.723280 5.521291 3.903509 3.577637 2.105576 6.775691 3.143133 4.884225 4.420490 4.354286 3.181472 6.258410 5.572150 7.042364 1.094434 2.095604 6.860558 5.671958 2.501679 8.107377 0.000000 4.173547 6.126552 4.770947 2.330582 2.063455 6.164479 3.163507 4.898920 3.996498 4.848641 2.497565 6.238505 4.850128 6.729311 1.092147 2.100464 7.041923 4.655186 2.971192 7.812317 1.770090 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:-.4531,-1.8482,1.1802;-2.2308,-2.3611,.0474;-.3557,-2.0143,-.9905;1.2336,1.3169,1.7098;1.6711,-.0918,-.0238;-2.1965,2.5724,-.3623;4.7722,.4648,-1.4037;-1.469,-.1168,-.0946;-.5479,.8969,.2002;-1.1336,-1.5852,.0479;.859,.7189,.7171;-2.7441,.2407,-.5267;-.9846,2.2218,.0633;-3.0547,1.5918,-.6523;3.0398,-.3652,.3783;4.0134,.1113,-.6119;-3.4857,-.5154,-.7458;-.3021,3.0258,.3175;1.3169,-.5371,-.8562;-4.0401,1.8963,-.9905;3.1908,-1.4378,.535;3.2112,.1441,1.3291; 0.7525806 0.3823956 0.2974848 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= 2.32D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.94D-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= 404 404 404 404 404 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.843524473640 -885.843524474 1 8.827746618467e+02 -4.273061664622e+03 1.407668029813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415243650 LenY= 1415079993 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 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. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 66 IRICut= 165 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 66 NMatS0= 66 NMatT0= 0 NMatD0= 66 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.00% of shell-pairs survive, threshold= 0.20 IRatSp=85. 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= 1.48D+02 5.57D+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= 4.80D+01 1.61D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 9.82D-01 9.61D-02. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 5.17D-03 9.29D-03. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 1.57D-05 4.22D-04. 66 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 2.72D-08 1.43D-05. 31 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 4.50D-11 4.77D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 5.79D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.975 -6.394 121.049 5.132 1.407 94.314 216.919 -0.173 193.886 10.616 6.467 157.238 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16897.900S Sat Aug 3 11:29:13 2024 -24.75042 -24.74915 -24.74848 -19.12934 -14.38500 -14.35173 -14.33448 -10.47040 -10.32021 -10.27915 -10.25986 -10.24956 -10.24948 -10.24392 -10.23100 -10.23055 -1.35653 -1.26971 -1.26588 -1.08545 -0.99018 -0.97707 -0.93034 -0.88126 -0.82233 -0.78741 -0.76375 -0.69623 -0.68444 -0.64404 -0.63501 -0.62925 -0.62506 -0.58735 -0.54864 -0.54411 -0.52339 -0.51549 -0.51144 -0.50773 -0.49286 -0.48038 -0.47647 -0.46616 -0.45610 -0.45219 -0.44670 -0.43418 -0.42674 -0.41848 -0.38670 -0.36514 -0.35568 -0.34079 -0.31995 -0.30644 -0.30148 -0.29156 -0.09331 -0.07023 -0.02251 -0.01218 -0.00389 0.00153 0.00719 0.01383 0.01711 0.02397 0.03240 0.03897 0.04257 0.05066 0.05460 0.05801 0.06738 0.07222 0.07646 0.08050 0.08850 0.09028 0.09243 0.09986 0.10385 0.11079 0.11514 0.11688 0.12375 0.12761 0.13378 0.14099 0.14451 0.14938 0.15602 0.15847 0.16492 0.16890 0.17363 0.17914 0.18325 0.18796 0.19297 0.19743 0.20064 0.20391 0.20766 0.21258 0.21972 0.22561 0.22817 0.23186 0.23487 0.23743 0.23995 0.24842 0.25266 0.25911 0.26258 0.26824 0.27052 0.27538 0.28523 0.28909 0.29623 0.29945 0.30661 0.30876 0.31849 0.32521 0.32658 0.32886 0.33710 0.34340 0.35285 0.35820 0.35981 0.37002 0.37130 0.38724 0.39187 0.40243 0.41993 0.43089 0.44120 0.45745 0.46529 0.47791 0.48890 0.49803 0.51493 0.52481 0.52820 0.53901 0.54669 0.56325 0.57504 0.58319 0.58615 0.60143 0.60486 0.60984 0.61167 0.62995 0.64279 0.65027 0.65547 0.67170 0.67432 0.68674 0.69603 0.70466 0.71057 0.72043 0.72313 0.73307 0.75450 0.76605 0.78070 0.78349 0.79808 0.81015 0.81504 0.84994 0.86434 0.87781 0.88499 0.88996 0.89468 0.90673 0.92390 0.92977 0.95147 0.95942 0.96496 0.99816 1.00514 1.01748 1.03123 1.04291 1.04823 1.07352 1.07933 1.09160 1.10682 1.11419 1.14833 1.17447 1.18949 1.19838 1.24869 1.25742 1.26864 1.27570 1.28394 1.29168 1.32739 1.35057 1.36481 1.37118 1.39573 1.40277 1.40837 1.43074 1.44064 1.44101 1.45293 1.45881 1.47542 1.48794 1.49057 1.50788 1.51536 1.52795 1.55135 1.55506 1.56975 1.57413 1.58527 1.61532 1.62075 1.64913 1.66053 1.69527 1.71797 1.72134 1.72881 1.74745 1.75374 1.76828 1.78254 1.80440 1.81438 1.82005 1.84458 1.85782 1.89138 1.90298 1.93863 1.94309 1.96613 1.98254 2.01380 2.03028 2.03828 2.05400 2.05925 2.06207 2.07387 2.10415 2.11454 2.15027 2.15417 2.20354 2.20634 2.25834 2.29032 2.33794 2.34999 2.36431 2.38803 2.40021 2.44193 2.48650 2.50852 2.53773 2.57184 2.58649 2.59620 2.61470 2.64853 2.67543 2.70166 2.71427 2.72364 2.75654 2.76912 2.78310 2.78701 2.80321 2.81628 2.85624 2.86922 2.87969 2.88266 2.88796 2.90299 2.91497 2.92395 2.93341 2.94142 2.97102 2.99608 3.00778 3.01363 3.09853 3.12217 3.18207 3.19345 3.22495 3.32259 3.35420 3.37735 3.41745 3.47008 3.54598 3.57978 3.60772 3.64158 3.68310 3.71477 3.72189 3.72818 3.73803 3.74937 3.76049 3.77365 3.78098 3.84357 3.88057 3.89910 3.90194 3.92889 3.93508 3.94248 4.01002 4.03816 4.04914 4.08893 4.14651 4.17074 4.18568 4.39974 4.41908 4.57615 4.66771 4.80380 4.89253 4.91142 4.93556 5.08517 5.20158 5.22666 5.74805 6.28834 6.32688 6.34913 6.36261 6.37183 6.43448 6.45110 6.70252 6.73135 23.47650 23.62469 23.78398 23.83606 23.88733 23.95061 24.02906 24.07291 24.30640 35.55564 35.62982 35.85660 50.01039 66.72814 66.74644 66.79882 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 -0.044410 -0.116963 -0.081833 -0.293197 -0.023113 -0.010066 -0.294548 0.009100 0.657014 0.227474 -0.639968 0.505657 -0.751330 -0.249426 -0.233714 0.154151 0.153656 0.160655 0.292089 0.149268 0.204092 0.225412 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 -0.044410 -0.116963 -0.081833 -0.293197 0.268977 -0.010066 -0.294548 0.009100 0.657014 0.227474 -0.639968 0.659314 -0.590675 -0.100159 0.195789 0.154151 0.00000 -1.33548837e+00 -1.01111614e+00 -1.38574596e-01 1.58975067e+02 -6.39444399e+00 1.21049329e+02 5.13178157e+00 1.40726340e+00 9.43143682e+01 -2.8984 -0.9279 -0.0005 0.0006 0.0009 4.0124 17.5945 44.2728 58.9835 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 17.5811 44.2727 58.9819 75.0384 99.4845 117.6636 152.8417 212.0903 264.6516 272.6331 290.7432 326.2934 352.7589 356.1353 377.9939 417.5993 488.9499 519.4000 527.7348 582.0623 609.4300 620.4516 666.3346 708.1313 745.1382 775.9622 798.7137 839.6109 859.7227 927.9624 961.0480 1001.6062 1005.8242 1063.9238 1066.8530 1091.1460 1102.1019 1157.6776 1179.7484 1215.6782 1273.0048 1277.9223 1282.5186 1310.9234 1331.3802 1379.6276 1435.0883 1468.5027 1517.6577 1560.4137 1598.2180 1623.8317 1741.0055 2359.0593 3042.0227 3099.5036 3164.4114 3176.4836 3213.2245 3635.2161 8.0431 8.2744 9.3375 12.2331 4.6003 7.2175 8.1150 7.2066 7.9851 7.8030 5.4832 9.7138 4.4319 3.4093 10.0896 5.5730 7.7107 2.1853 2.1385 10.2685 5.5927 5.8739 9.9169 6.8538 6.4482 7.8197 5.2618 4.6957 1.3253 4.1881 1.4276 3.0491 1.4894 4.8112 4.9878 3.0677 9.1018 7.2990 2.6825 2.2962 2.5289 2.6099 1.4207 3.4418 1.7426 1.3698 1.9886 1.0728 2.3324 1.7855 7.5497 5.9712 9.8785 12.5926 1.0644 1.0976 1.0905 1.0924 1.0937 1.0786 0.0015 0.0096 0.0191 0.0406 0.0268 0.0589 0.1117 0.1910 0.3295 0.3417 0.2731 0.6093 0.3249 0.2548 0.8494 0.5726 1.0861 0.3473 0.3509 2.0497 1.2238 1.3323 2.5942 2.0249 2.1094 2.7741 1.9777 1.9503 0.5771 2.1248 0.7769 1.8023 0.8878 3.2087 3.3448 2.1519 6.5136 5.7635 2.1997 1.9994 2.4146 2.5112 1.3768 3.4849 1.8200 1.5361 2.4129 1.3631 3.1652 2.5615 11.3619 9.2766 17.6418 41.2899 5.8034 6.2129 6.4337 6.4943 6.6531 8.3978 4.3924 3.8787 5.3880 1.3745 5.0109 0.9289 4.4356 4.2124 3.1960 2.0773 10.4430 13.2521 3.0620 3.6740 8.1839 13.4569 2.6403 53.0778 43.9568 0.2914 12.6482 7.9273 30.0528 2.5766 0.5667 1.8095 4.1908 7.0912 35.8733 16.7783 0.7337 8.5624 1.7697 57.1029 37.7070 47.8755 168.9313 145.7660 80.1986 86.0804 77.9897 10.0807 104.3259 327.8048 17.4646 10.7840 12.8147 19.8464 4.5412 258.5880 3.0707 29.5391 278.3062 4.1841 14.1451 9.5472 11.8332 0.7481 1.0391 53.4588 -0.08 -0.02 0.05 -0.11 0.03 0.09 -0.11 -0.10 0.06 0.10 -0.09 -0.09 -0.00 -0.16 -0.05 0.12 0.01 -0.07 -0.02 0.49 0.16 -0.01 -0.01 0.01 0.05 -0.05 -0.04 -0.08 -0.03 0.05 0.05 -0.10 -0.06 0.00 0.03 0.01 0.11 -0.03 -0.08 0.07 0.05 -0.03 0.01 -0.16 -0.11 -0.00 0.20 0.04 -0.04 0.06 0.05 0.16 -0.06 -0.12 -0.02 -0.12 -0.06 0.08 0.08 -0.02 0.09 -0.19 -0.41 -0.04 -0.41 0.03 0.15 0.03 -0.10 0.04 -0.01 0.10 -0.08 0.04 -0.11 0.04 0.10 -0.20 -0.02 0.02 -0.15 -0.13 -0.01 0.07 0.27 -0.07 0.33 -0.03 0.01 0.01 -0.02 0.04 -0.10 0.02 0.02 -0.02 0.01 0.06 -0.17 -0.09 -0.02 0.16 -0.07 0.03 -0.07 -0.14 -0.03 0.18 -0.08 -0.14 -0.04 0.10 -0.10 0.16 -0.10 -0.04 0.25 -0.06 0.04 -0.15 -0.04 -0.02 -0.12 -0.19 -0.06 0.30 -0.20 -0.17 -0.16 -0.15 -0.28 0.05 -0.14 -0.10 0.01 -0.03 -0.02 -0.21 0.08 -0.01 0.00 0.16 0.41 -0.30 0.00 -0.24 0.20 -0.01 -0.01 0.12 -0.16 0.01 -0.03 0.02 -0.02 -0.01 0.04 -0.02 -0.01 -0.02 -0.03 -0.05 0.07 0.07 -0.07 0.00 -0.00 0.06 0.01 -0.02 0.04 -0.02 -0.00 0.13 0.06 -0.02 0.16 -0.05 -0.00 0.06 -0.01 0.01 0.07 0.02 -0.03 0.04 0.01 -0.41 0.29 -0.04 0.00 0.19 0.19 0.01 0.26 0.04 0.10 0.10 0.34 -0.06 -0.25 -0.02 0.04 0.29 -0.31 -0.03 -0.28 0.03 0.15 0.02 -0.03 -0.10 0.21 0.06 -0.01 -0.07 -0.22 0.03 -0.04 0.04 -0.01 0.02 0.01 -0.00 0.09 0.02 -0.01 -0.04 0.00 0.02 0.11 0.08 -0.01 -0.11 0.01 -0.00 0.05 0.09 -0.01 -0.15 -0.00 0.01 0.16 -0.10 0.01 0.07 0.10 -0.01 -0.17 -0.01 -0.00 0.11 -0.03 -0.15 0.23 0.13 -0.02 -0.26 0.07 0.03 0.23 0.02 0.08 0.12 -0.03 -0.10 -0.04 -0.07 -0.03 -0.02 -0.09 0.06 -0.05 -0.10 -0.04 0.03 0.10 0.01 0.04 0.08 -0.00 -0.12 0.08 -0.02 -0.05 -0.06 -0.02 0.08 0.02 -0.05 -0.06 -0.07 -0.03 -0.00 0.00 -0.05 -0.00 -0.09 0.02 0.20 0.10 -0.04 -0.19 -0.02 0.02 0.11 0.12 0.19 0.10 0.09 0.08 0.01 -0.15 0.04 0.33 0.17 -0.05 -0.34 0.15 -0.06 0.05 -0.05 0.05 0.21 0.21 0.23 0.30 0.07 0.39 0.00 -0.10 -0.01 -0.01 -0.17 0.05 0.07 -0.14 -0.21 0.01 0.03 0.07 -0.06 0.08 0.08 -0.05 -0.04 -0.02 0.20 0.29 -0.05 0.01 0.01 -0.04 -0.10 -0.01 -0.05 0.03 -0.09 -0.05 -0.02 0.02 0.01 -0.03 0.05 -0.01 -0.19 -0.05 -0.05 0.20 0.02 -0.00 -0.05 0.11 0.22 -0.03 0.15 0.10 -0.05 0.07 0.01 -0.31 -0.09 -0.07 0.36 0.07 -0.07 0.03 0.04 0.02 -0.09 0.17 0.25 0.15 0.07 0.37 -0.10 0.05 0.28 -0.03 0.05 0.04 0.08 0.05 -0.16 0.01 -0.16 -0.16 -0.01 0.07 -0.14 0.04 -0.04 0.03 0.19 -0.17 0.03 -0.06 0.04 0.02 -0.25 0.06 -0.01 -0.25 0.04 0.04 -0.08 -0.02 -0.10 -0.10 -0.02 0.04 -0.07 0.04 0.00 -0.07 -0.07 0.05 0.20 0.07 0.01 0.17 0.00 -0.01 0.10 -0.04 0.05 -0.04 0.06 -0.02 -0.07 0.22 -0.09 -0.04 -0.15 0.08 0.44 0.16 0.05 0.32 -0.02 0.16 0.10 0.02 0.21 0.02 0.12 -0.20 0.05 0.01 0.25 -0.01 0.03 -0.05 -0.13 -0.03 -0.22 0.03 0.06 0.01 0.02 0.12 -0.02 0.02 -0.18 -0.02 0.04 -0.09 -0.12 0.07 -0.06 0.04 0.03 -0.05 -0.17 -0.03 -0.13 0.05 -0.07 -0.01 -0.09 0.14 0.02 0.09 -0.13 0.04 0.07 -0.01 0.00 0.06 -0.06 -0.15 0.09 -0.12 0.02 -0.14 0.25 -0.02 -0.38 0.11 0.10 0.18 -0.28 0.22 0.12 0.16 -0.01 0.24 -0.09 -0.05 0.01 0.03 -0.08 0.24 0.00 -0.05 0.22 -0.02 0.12 -0.14 0.05 0.11 -0.18 0.10 -0.24 -0.15 -0.01 0.04 0.03 -0.07 0.04 0.07 0.03 0.06 0.08 -0.04 -0.01 0.13 0.04 0.11 -0.05 -0.00 0.02 -0.13 -0.04 -0.16 0.02 -0.03 -0.15 -0.20 -0.09 0.18 -0.07 0.05 0.12 -0.02 -0.01 0.14 -0.25 -0.04 -0.30 0.15 -0.05 0.19 -0.08 0.02 -0.16 -0.29 -0.13 0.26 -0.06 0.05 0.19 -0.06 0.04 0.03 0.08 -0.04 0.02 0.06 -0.04 0.04 -0.12 -0.02 -0.06 0.08 0.13 -0.18 -0.23 0.28 -0.02 0.01 -0.07 0.29 -0.04 0.06 0.04 0.02 -0.06 -0.01 0.04 0.03 0.05 0.01 -0.06 -0.06 -0.00 0.18 0.00 -0.00 0.03 0.01 0.04 -0.11 -0.06 -0.01 0.11 -0.02 -0.02 -0.18 -0.14 0.11 -0.28 0.01 -0.02 0.06 0.03 0.06 -0.23 -0.24 -0.07 0.22 -0.12 -0.03 0.28 0.18 -0.01 -0.30 0.19 -0.08 -0.18 -0.08 0.19 -0.02 -0.00 -0.14 -0.01 -0.08 0.00 -0.05 -0.04 0.16 0.10 0.15 0.16 0.09 0.01 -0.06 -0.02 -0.01 0.07 -0.08 -0.06 -0.03 -0.04 0.01 -0.07 0.03 -0.09 -0.01 -0.05 0.07 0.07 0.13 -0.06 -0.01 -0.01 0.01 -0.08 -0.02 -0.05 -0.01 0.02 0.13 -0.19 -0.03 0.15 -0.11 -0.01 -0.06 -0.02 -0.01 0.02 -0.08 -0.06 0.02 0.10 0.17 -0.05 0.03 0.08 -0.09 -0.27 -0.38 0.31 -0.52 0.11 -0.03 0.30 -0.07 -0.02 0.03 -0.14 -0.03 -0.21 -0.05 0.39 -0.12 0.02 -0.04 0.05 -0.09 0.03 -0.08 -0.23 -0.07 -0.05 0.03 -0.00 0.01 0.01 -0.03 0.00 0.23 -0.01 0.02 -0.13 0.06 -0.02 0.07 -0.08 -0.05 0.23 -0.05 -0.02 0.07 -0.05 -0.07 0.01 -0.07 0.13 0.07 -0.05 0.06 0.10 -0.08 -0.08 0.36 -0.09 0.02 0.04 -0.05 -0.06 -0.02 -0.04 -0.08 -0.04 -0.03 0.17 0.25 -0.20 0.29 0.01 -0.06 -0.00 0.03 0.02 -0.09 0.03 -0.05 0.07 -0.03 0.12 -0.02 0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.07 -0.02 -0.19 -0.06 0.02 -0.01 -0.02 0.02 0.00 0.01 -0.03 -0.01 0.02 0.02 0.02 0.03 0.07 -0.02 -0.16 0.06 -0.00 -0.14 -0.02 -0.02 0.09 -0.05 0.02 -0.01 -0.03 0.32 0.16 0.12 -0.03 -0.29 0.12 0.01 -0.33 -0.02 0.13 -0.08 -0.08 -0.02 0.27 0.04 -0.03 -0.45 -0.17 -0.35 0.20 0.05 -0.01 -0.03 -0.01 0.06 -0.02 0.04 -0.07 0.03 -0.11 0.01 -0.03 0.03 -0.05 0.03 0.01 0.03 -0.06 0.01 -0.11 -0.10 -0.02 0.01 0.01 -0.02 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.01 -0.04 -0.07 0.03 0.15 -0.07 0.01 0.14 0.02 0.03 -0.09 0.05 -0.07 -0.02 0.07 0.21 0.11 -0.13 0.04 0.28 -0.12 -0.00 0.34 0.08 0.05 -0.05 0.08 0.03 -0.28 0.10 -0.13 -0.46 -0.00 -0.45 0.19 0.04 0.14 -0.01 -0.12 0.33 -0.03 0.05 0.15 -0.01 -0.18 0.12 -0.07 -0.04 0.10 -0.10 0.22 -0.26 0.05 -0.03 -0.04 0.04 0.01 -0.10 0.00 0.02 -0.23 0.07 0.02 0.10 -0.01 -0.08 -0.09 0.02 0.02 -0.18 -0.01 0.19 -0.25 0.04 0.12 -0.18 0.09 -0.11 0.02 -0.05 -0.09 0.05 0.02 0.03 -0.16 -0.03 0.25 -0.28 -0.01 -0.15 -0.13 0.07 0.13 -0.07 0.17 -0.15 0.01 -0.13 -0.14 -0.05 -0.00 0.16 -0.09 -0.10 -0.07 0.11 0.00 0.16 -0.05 0.14 0.10 -0.00 -0.01 0.04 0.05 -0.01 -0.04 0.04 -0.02 -0.01 0.02 -0.05 -0.17 -0.00 0.01 -0.14 -0.08 0.15 -0.01 0.01 0.01 -0.03 -0.08 0.09 -0.14 0.08 -0.17 -0.02 -0.05 -0.11 -0.15 0.12 0.05 0.04 -0.02 0.01 0.10 -0.02 0.05 -0.12 0.12 -0.37 0.09 -0.08 -0.35 -0.10 -0.38 0.28 -0.17 0.19 0.19 -0.02 -0.04 -0.06 0.05 -0.10 0.05 -0.17 -0.11 -0.10 -0.04 0.01 0.30 0.22 0.12 -0.04 0.15 0.01 0.05 0.01 0.06 0.05 0.05 -0.03 -0.09 -0.00 -0.02 0.06 0.01 -0.03 -0.32 0.04 -0.07 -0.13 -0.01 -0.02 -0.12 0.06 0.04 0.05 -0.13 0.02 0.05 -0.03 -0.09 0.09 -0.06 0.04 0.01 -0.02 0.02 0.01 -0.12 0.01 -0.05 -0.24 0.04 0.34 -0.11 -0.12 0.39 0.08 0.35 -0.13 -0.07 0.11 0.11 -0.04 0.01 -0.01 0.05 0.02 -0.00 0.10 0.03 -0.05 -0.08 -0.02 -0.06 -0.01 0.01 0.10 0.05 0.01 0.02 0.01 -0.02 0.05 -0.01 -0.02 0.07 0.00 -0.01 0.04 -0.05 -0.02 0.05 0.03 -0.03 -0.07 -0.04 -0.02 0.02 0.05 0.06 -0.02 -0.04 0.00 -0.00 0.02 -0.05 -0.03 0.00 0.01 -0.05 0.01 0.00 0.01 -0.09 0.00 -0.04 -0.05 0.01 -0.01 0.02 -0.06 -0.01 0.27 0.77 -0.48 0.04 0.04 -0.13 0.03 0.01 0.03 0.04 0.04 -0.01 -0.05 -0.01 0.03 0.03 0.03 0.04 0.01 -0.01 -0.06 -0.03 0.02 -0.04 -0.05 -0.08 0.01 0.03 0.02 -0.06 0.00 0.03 -0.05 -0.01 -0.01 0.01 -0.08 -0.01 0.14 0.05 -0.00 -0.03 -0.04 -0.01 -0.01 0.01 -0.00 -0.04 -0.01 0.00 0.02 -0.01 0.01 0.07 0.01 0.00 -0.01 0.13 -0.05 0.05 0.03 0.01 -0.13 0.04 -0.01 -0.09 0.23 0.71 -0.54 -0.04 0.01 0.14 0.03 0.02 0.07 -0.06 0.06 -0.03 0.01 -0.11 0.32 0.28 0.20 -0.09 -0.18 -0.10 -0.18 0.08 0.00 -0.00 0.12 0.11 0.03 0.01 -0.01 0.03 -0.01 -0.04 0.09 -0.11 -0.01 -0.06 -0.03 -0.14 -0.09 0.19 0.05 0.08 0.04 -0.03 0.03 -0.21 0.08 -0.05 -0.02 -0.16 -0.02 -0.13 0.13 -0.07 0.06 -0.02 0.05 -0.21 0.04 -0.09 -0.27 0.12 -0.01 0.00 -0.22 0.07 0.18 0.20 -0.06 -0.08 0.28 -0.08 0.02 -0.05 -0.09 0.19 -0.09 0.06 -0.15 0.05 -0.08 0.01 0.03 0.12 0.15 -0.08 -0.12 -0.07 -0.02 -0.05 0.14 0.04 -0.02 -0.06 0.02 0.11 -0.00 -0.04 0.08 -0.06 0.01 0.28 -0.03 0.01 0.14 0.02 -0.01 -0.10 0.04 -0.02 -0.08 0.03 0.01 0.05 0.02 0.03 -0.10 0.03 -0.01 -0.07 0.09 -0.05 0.06 -0.20 0.05 -0.09 0.15 -0.01 -0.30 0.14 0.05 -0.48 0.21 0.00 -0.04 0.13 -0.05 -0.40 0.11 -0.06 -0.05 0.18 -0.08 0.06 -0.06 0.01 -0.00 0.05 0.05 0.04 0.06 -0.05 -0.08 0.08 0.02 0.08 -0.18 -0.05 0.04 -0.04 -0.04 0.25 0.01 0.05 -0.10 -0.08 -0.01 0.08 0.03 -0.02 -0.15 0.03 0.01 -0.03 -0.02 0.05 0.09 -0.11 -0.01 0.10 0.08 -0.05 -0.15 0.05 0.01 -0.19 -0.13 0.07 -0.08 0.25 -0.06 0.11 -0.13 0.01 0.10 0.11 -0.06 -0.20 -0.31 -0.01 0.08 0.19 0.08 -0.51 -0.15 0.09 0.06 -0.24 0.11 -0.08 0.10 0.12 0.18 -0.23 0.03 -0.02 0.10 0.09 -0.18 0.05 -0.02 0.00 -0.01 0.02 0.02 -0.16 0.31 -0.03 0.00 0.01 -0.01 0.13 -0.29 0.02 -0.06 -0.19 -0.05 0.04 -0.23 0.03 -0.03 -0.00 0.03 0.26 0.11 0.10 -0.22 -0.19 -0.10 0.07 0.10 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.10 0.26 0.12 -0.07 -0.37 0.02 -0.04 -0.08 0.09 -0.03 -0.25 -0.02 -0.03 -0.00 -0.03 0.02 -0.03 0.01 -0.04 -0.02 -0.08 0.09 -0.01 0.01 -0.04 -0.01 0.08 -0.11 0.09 0.07 -0.00 -0.10 -0.13 -0.07 -0.09 -0.04 -0.03 -0.02 0.02 0.14 0.10 0.06 0.23 -0.12 0.10 -0.03 0.08 -0.01 0.16 -0.05 0.03 0.17 0.26 0.04 -0.09 -0.26 -0.02 -0.23 0.12 -0.07 -0.06 0.01 -0.09 0.00 0.02 0.06 0.33 0.09 0.09 -0.16 -0.20 -0.06 -0.13 -0.00 -0.13 -0.25 0.06 -0.06 0.08 0.07 0.19 -0.28 0.23 -0.17 0.03 0.02 0.08 -0.08 -0.00 0.01 0.09 -0.03 -0.12 -0.04 -0.06 0.12 -0.05 -0.09 0.02 0.11 -0.10 -0.12 0.00 0.00 -0.02 -0.12 -0.00 0.21 0.07 0.02 -0.08 0.00 -0.06 0.02 0.18 0.35 -0.23 -0.07 0.01 -0.14 0.00 -0.05 0.13 -0.10 0.04 0.12 -0.04 0.01 -0.02 0.03 0.01 0.01 0.02 0.01 -0.47 -0.06 -0.03 0.21 -0.20 -0.31 0.21 -0.07 0.20 0.18 0.00 0.03 0.07 -0.11 0.06 -0.04 -0.13 -0.00 -0.21 0.23 0.10 0.02 -0.12 -0.00 0.17 0.07 -0.11 -0.03 -0.06 0.06 0.15 0.00 0.14 -0.07 0.03 0.03 -0.03 -0.04 -0.13 0.14 -0.09 -0.12 -0.14 -0.01 0.11 -0.03 -0.08 0.17 -0.12 0.14 -0.03 -0.01 -0.12 -0.18 0.01 0.13 -0.02 0.12 -0.02 0.04 0.07 0.04 -0.03 -0.03 0.12 0.06 -0.22 0.00 -0.37 0.22 0.01 -0.06 0.18 0.08 -0.21 0.11 -0.18 -0.02 -0.19 0.15 -0.20 0.16 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.05 0.04 0.05 -0.05 -0.08 0.04 -0.02 -0.05 0.02 -0.01 -0.02 0.11 0.02 0.01 -0.01 0.08 -0.04 -0.28 -0.11 -0.02 0.29 0.01 0.00 0.00 0.07 0.28 -0.21 -0.04 0.01 0.09 0.02 -0.07 -0.06 0.04 0.02 -0.09 0.02 -0.02 0.04 -0.00 0.01 -0.02 -0.12 0.03 0.27 0.21 -0.07 -0.59 -0.02 -0.23 0.12 0.10 0.04 -0.24 0.02 -0.02 0.01 0.02 -0.04 0.05 -0.02 0.00 -0.04 0.05 0.04 -0.00 -0.03 0.01 0.04 -0.03 0.11 0.15 0.07 -0.11 -0.17 -0.04 0.20 -0.01 -0.05 -0.04 0.05 -0.08 -0.11 -0.03 -0.05 -0.03 -0.01 0.00 0.01 -0.00 0.18 0.02 0.07 -0.10 -0.16 -0.03 -0.04 0.04 -0.02 0.14 -0.05 0.05 0.05 -0.08 -0.13 -0.04 0.06 0.07 -0.24 -0.01 -0.07 0.03 -0.03 0.03 -0.14 -0.08 -0.10 0.12 -0.14 0.04 0.35 0.03 0.39 -0.22 0.38 -0.31 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.00 0.00 -0.00 -0.02 0.00 0.06 -0.01 0.00 0.03 -0.00 0.00 0.01 0.00 0.02 -0.02 0.03 -0.00 -0.09 0.01 -0.00 -0.03 0.03 -0.00 -0.09 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.24 0.03 0.72 -0.06 -0.01 0.18 0.01 -0.00 -0.01 -0.19 0.01 0.56 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 -0.04 0.03 -0.10 0.00 -0.01 0.00 0.16 0.05 -0.15 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.03 0.01 0.03 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.11 -0.27 0.30 0.01 0.15 -0.13 0.02 0.00 -0.06 -0.03 -0.02 0.10 -0.06 0.04 -0.10 0.00 0.01 -0.00 -0.10 -0.21 0.66 -0.40 0.15 0.13 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.03 0.01 0.06 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.01 0.08 0.05 -0.00 -0.14 0.01 -0.00 -0.04 0.02 0.00 -0.01 -0.00 -0.00 0.01 0.15 -0.02 -0.42 -0.26 -0.03 0.80 0.00 -0.02 -0.01 -0.08 0.01 0.22 0.04 0.00 -0.01 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 0.04 -0.02 -0.01 -0.04 0.05 0.00 0.04 -0.13 0.01 -0.04 -0.04 0.04 0.00 -0.03 0.01 -0.11 0.04 -0.06 0.02 -0.03 -0.01 -0.16 0.08 0.02 0.09 0.09 -0.01 0.00 -0.00 -0.01 -0.02 0.03 0.05 0.17 -0.15 -0.11 -0.01 0.07 0.07 0.01 0.12 0.19 -0.02 0.00 0.04 -0.14 0.03 0.05 0.09 0.05 -0.26 0.38 -0.04 0.44 0.22 0.36 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.04 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.02 0.09 -0.03 0.00 0.08 0.05 0.00 -0.13 0.02 -0.03 -0.02 -0.00 0.01 0.01 0.14 0.02 -0.43 0.12 0.03 -0.40 -0.02 0.01 0.02 -0.24 0.01 0.71 0.05 -0.01 0.08 0.02 0.06 -0.07 0.03 -0.03 0.02 -0.04 -0.06 -0.01 0.07 -0.07 -0.09 -0.01 -0.06 -0.09 0.03 0.09 0.16 -0.02 0.13 -0.01 -0.00 -0.01 -0.01 -0.01 0.23 -0.04 0.05 -0.01 0.05 -0.12 0.23 0.13 0.00 -0.02 -0.04 -0.04 -0.07 -0.00 -0.05 -0.15 -0.02 0.09 -0.06 0.03 -0.06 -0.10 -0.11 0.02 0.07 0.05 0.14 -0.24 0.01 0.08 -0.28 0.01 -0.10 0.22 0.15 0.07 -0.15 0.04 -0.11 -0.03 0.41 0.10 0.31 -0.35 -0.02 0.02 -0.00 0.01 0.03 0.01 -0.06 0.05 0.08 -0.02 -0.06 -0.09 0.14 0.08 0.20 -0.00 0.06 0.00 0.01 -0.00 -0.02 0.05 -0.12 0.05 0.06 -0.04 0.06 0.13 -0.15 -0.16 0.06 -0.04 -0.05 -0.03 -0.06 -0.02 0.10 0.11 0.01 -0.15 0.04 -0.05 -0.21 -0.08 -0.14 0.03 0.07 0.04 0.03 -0.17 0.08 0.04 0.14 0.12 0.03 0.09 0.27 -0.13 0.14 -0.06 -0.29 -0.01 0.40 -0.09 0.30 -0.35 0.01 -0.00 0.00 0.06 0.04 -0.00 0.02 -0.01 -0.03 -0.01 -0.00 -0.01 0.11 -0.01 0.07 -0.03 -0.15 -0.01 0.01 0.00 -0.01 -0.06 -0.05 -0.04 -0.05 0.00 0.01 -0.16 -0.03 0.06 0.08 -0.04 -0.01 0.05 0.16 0.01 -0.06 0.08 -0.03 0.14 -0.05 0.06 -0.13 0.01 -0.04 0.01 0.01 0.00 -0.36 0.62 -0.15 -0.28 0.26 -0.03 0.10 0.06 0.04 0.10 -0.24 0.01 -0.18 0.01 0.06 -0.14 0.04 -0.06 -0.07 0.06 -0.19 0.10 0.08 -0.05 0.07 -0.03 -0.11 -0.00 -0.01 -0.01 -0.03 0.02 0.01 0.01 0.05 -0.00 -0.00 -0.00 -0.00 0.10 -0.22 -0.07 0.01 -0.05 0.01 -0.19 -0.12 0.61 -0.01 -0.00 -0.02 0.01 -0.07 0.03 0.14 0.14 0.06 -0.23 0.07 -0.08 0.03 -0.02 0.01 -0.00 0.01 0.00 0.23 -0.29 -0.05 0.20 0.12 0.03 -0.09 0.14 -0.04 -0.21 0.19 -0.09 0.02 -0.01 0.03 0.05 0.04 -0.02 -0.11 0.04 -0.14 -0.14 -0.10 -0.02 -0.04 0.00 -0.01 0.01 0.02 0.02 0.14 -0.04 0.01 0.06 -0.08 0.02 0.01 0.00 -0.01 0.08 0.03 0.01 -0.09 0.05 -0.02 0.51 0.09 0.29 -0.02 -0.01 0.03 -0.07 0.03 -0.02 -0.16 -0.06 -0.06 0.09 0.04 0.03 -0.12 0.01 -0.04 0.00 -0.00 -0.01 -0.21 0.20 -0.10 -0.23 -0.01 -0.06 0.30 -0.18 0.01 0.19 0.36 0.05 -0.07 0.02 -0.01 -0.17 -0.01 -0.02 -0.02 0.02 -0.02 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.03 -0.03 -0.06 -0.15 0.07 0.01 -0.02 0.02 -0.01 -0.00 -0.00 0.00 0.07 -0.01 0.02 0.21 -0.04 0.07 0.05 -0.07 0.02 0.03 -0.03 -0.02 -0.12 0.01 -0.04 -0.05 0.01 -0.02 0.05 -0.03 0.02 0.12 -0.02 0.04 0.00 0.01 0.01 -0.51 0.41 -0.18 -0.30 0.23 -0.07 -0.40 0.16 0.07 0.07 -0.00 0.02 -0.00 -0.03 0.04 0.22 0.04 -0.01 0.01 0.01 0.00 0.04 0.04 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.03 -0.01 -0.00 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 0.05 0.13 0.02 -0.11 -0.11 -0.01 -0.04 -0.01 0.02 -0.01 -0.12 -0.00 -0.11 -0.09 -0.04 0.09 0.13 0.03 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.10 -0.25 0.04 -0.31 0.08 -0.09 0.11 -0.03 -0.02 0.27 0.78 0.09 0.03 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.01 0.00 -0.00 0.03 0.02 0.04 0.04 -0.06 -0.05 0.09 0.06 0.03 0.00 -0.00 -0.00 0.13 0.06 0.04 0.06 -0.06 0.01 -0.08 -0.05 -0.01 -0.17 0.08 0.02 -0.09 0.03 -0.03 -0.07 0.02 -0.02 -0.05 -0.11 -0.01 -0.06 -0.01 -0.02 0.00 0.02 0.02 -0.19 0.12 -0.05 0.04 -0.07 0.01 0.65 -0.32 -0.18 -0.03 -0.08 -0.02 -0.19 -0.02 0.08 0.43 0.00 -0.12 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.03 0.03 0.15 0.02 0.05 -0.00 0.00 0.00 0.11 0.00 0.03 -0.08 -0.16 -0.03 -0.05 0.06 -0.03 0.04 -0.01 -0.01 -0.04 0.06 -0.02 -0.15 0.12 -0.06 -0.03 -0.09 -0.01 0.02 0.00 0.00 -0.00 -0.03 -0.02 0.26 -0.28 0.11 -0.21 0.18 -0.06 -0.30 0.17 0.09 0.12 0.37 0.03 0.33 0.03 -0.08 -0.46 -0.02 0.11 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.02 0.05 0.02 0.02 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.01 0.06 0.00 0.05 0.05 0.02 -0.01 -0.08 0.01 -0.08 0.03 0.01 -0.03 -0.00 -0.01 0.02 -0.05 0.01 -0.01 -0.02 -0.00 -0.03 -0.01 -0.01 -0.00 -0.04 -0.02 -0.17 0.14 -0.06 0.14 -0.16 0.04 -0.02 0.04 0.05 -0.06 -0.21 -0.02 0.66 0.06 -0.13 -0.59 -0.04 0.11 0.02 -0.03 0.03 -0.03 -0.05 0.00 0.01 -0.03 -0.02 0.01 -0.01 0.00 0.02 0.00 -0.00 -0.07 -0.00 -0.02 -0.00 0.00 0.00 0.02 -0.21 0.02 0.11 -0.08 0.03 -0.03 0.30 -0.04 -0.13 0.07 0.01 0.03 -0.08 0.01 0.08 0.04 0.03 -0.02 0.09 -0.01 -0.04 -0.02 -0.01 0.00 -0.02 -0.00 -0.26 0.23 -0.10 -0.34 0.43 -0.09 0.28 -0.12 -0.05 0.00 0.21 -0.01 0.43 0.03 -0.05 -0.14 -0.02 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.14 -0.06 0.05 -0.07 0.11 -0.02 -0.05 0.08 -0.03 0.05 -0.04 0.00 0.00 -0.05 0.00 -0.03 -0.00 -0.01 -0.06 -0.01 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.41 0.39 -0.14 0.47 -0.47 0.13 -0.13 0.07 0.02 0.01 0.28 0.00 -0.15 -0.01 0.01 -0.05 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.07 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.14 -0.01 0.05 0.02 -0.01 0.01 0.02 -0.01 0.01 0.08 -0.08 0.03 -0.06 0.03 -0.01 0.02 0.05 0.01 0.68 0.07 -0.11 0.67 0.00 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.16 -0.03 -0.06 -0.00 -0.00 0.00 -0.05 0.05 -0.02 0.06 -0.12 0.02 0.02 -0.02 0.01 -0.03 0.02 -0.02 0.02 0.06 0.01 0.04 0.09 0.02 0.06 -0.09 0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.08 0.02 0.02 0.45 -0.28 0.14 0.10 -0.05 -0.02 0.29 0.70 0.09 0.00 -0.01 0.00 -0.07 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.06 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.03 -0.00 0.00 0.01 0.00 0.10 0.14 0.66 0.09 -0.65 0.29 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 0.08 -0.00 0.00 0.00 -0.00 -0.00 0.15 -0.00 -0.12 -0.06 -0.04 0.00 -0.05 0.00 0.01 0.01 -0.00 0.13 -0.08 0.04 0.12 -0.09 0.04 -0.09 -0.10 -0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.32 0.42 -0.12 -0.42 0.41 -0.13 -0.12 0.05 0.02 0.06 0.45 0.02 -0.01 0.00 -0.00 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.15 0.10 0.05 0.02 0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.12 -0.07 -0.04 0.02 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 -0.03 -0.04 0.00 -0.01 0.00 -0.02 0.03 -0.01 -0.04 0.02 -0.01 0.83 -0.37 -0.11 -0.01 0.02 -0.00 0.19 0.00 0.07 -0.25 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.04 -0.01 0.01 0.00 -0.18 -0.15 -0.06 0.00 0.00 -0.00 0.32 0.25 0.10 -0.20 -0.30 -0.07 -0.04 -0.05 -0.01 0.02 -0.01 -0.04 -0.11 -0.16 -0.03 0.08 0.09 0.03 0.14 0.36 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.21 -0.09 -0.07 0.09 0.09 0.03 0.02 -0.00 -0.01 -0.15 -0.56 -0.04 0.04 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.16 0.06 -0.05 0.00 0.00 -0.00 0.24 -0.13 0.08 -0.15 0.15 -0.05 -0.03 0.03 -0.01 0.04 -0.00 0.03 -0.25 0.26 -0.09 0.24 -0.20 0.08 0.09 -0.16 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.33 -0.38 0.12 -0.32 0.31 -0.11 0.05 -0.02 -0.01 0.19 0.15 0.07 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.22 -0.36 -0.03 -0.04 -0.06 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.03 -0.06 -0.03 -0.01 -0.01 0.01 0.22 0.36 0.58 0.02 -0.02 0.01 -0.01 0.04 0.00 -0.00 0.02 -0.00 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.01 0.10 -0.03 0.02 0.37 -0.22 -0.13 -0.01 -0.02 -0.01 -0.15 -0.04 -0.09 -0.13 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.39 0.18 -0.40 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.03 -0.07 -0.52 -0.25 0.55 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.03 -0.01 -0.06 0.04 0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.11 0.90 -0.12 -0.07 -0.19 -0.34 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.37 -0.06 0.15 0.42 0.80 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.08 0.03 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.11 -0.10 -0.03 0.08 0.10 0.03 0.00 0.00 -0.00 0.88 -0.28 0.30 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 0.01 0.61 0.74 0.23 -0.00 -0.00 0.00 -0.11 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.67 0.69 0.20 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.14 -0.05 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.35 0.44 0.82 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 298.150 1.00000 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 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 229.04630 2398.07019 4719.56605 6066.66750 0.99954 -0.02798 0.0113 0.028 0.99961 -0.00149 -0.01125 0.0018 0.99994 asymmetric 1 0.03612 0.01835 0.01428 0.75258 0.38240 0.29748 385448.7 25.30 63.70 84.86 107.96 143.14 169.29 219.91 305.15 380.77 392.26 418.31 469.46 507.54 512.40 543.85 600.83 703.49 747.30 759.29 837.46 876.83 892.69 958.71 1018.84 1072.09 1116.44 1149.17 1208.01 1236.95 1335.13 1382.73 1441.09 1447.16 1530.75 1534.96 1569.92 1585.68 1665.64 1697.39 1749.09 1831.57 1838.65 1845.26 1886.13 1915.56 1984.98 2064.77 2112.85 2183.57 2245.09 2299.48 2336.33 2504.92 3394.16 4376.79 4459.49 4552.88 4570.25 4623.11 5230.27 0.146810 0.160857 0.161801 0.103525 -885.696715 -885.682667 -885.681723 -885.740000 100.939 50.792 122.653 0.000 0.000 0.000 0.889 2.981 42.188 0.889 2.981 32.596 99.162 44.830 47.869 1 0.593 1.986 6.890 2 0.595 1.980 5.058 3 0.596 1.974 4.491 4 0.599 1.966 4.017 5 0.604 1.949 3.464 6 0.608 1.935 3.138 7 0.619 1.900 2.637 8 0.643 1.822 2.026 9 0.671 1.738 1.631 10 0.676 1.724 1.579 11 0.687 1.691 1.470 12 0.710 1.623 1.278 13 0.729 1.570 1.154 14 0.732 1.563 1.139 15 0.748 1.517 1.047 16 0.781 1.432 0.900 17 0.845 1.275 0.686 18 0.874 1.207 0.611 19 0.883 1.189 0.592 20 0.939 1.070 0.482 21 0.968 1.012 0.434 22 0.981 0.989 0.416 0.240963e-47 -47.618050 -109.644612 0.812165e+20 19.909644 45.843651 0.596222e-62 -62.224592 -143.277417 1 0.117833e+02 1.071266 2.466681 2 0.467175e+01 0.669479 1.541533 3 0.350153e+01 0.544258 1.253200 4 0.274655e+01 0.438787 1.010346 5 0.206311e+01 0.314523 0.724216 6 0.173772e+01 0.239981 0.552576 7 0.132556e+01 0.122400 0.281836 8 0.935681e+00 -0.028872 -0.066480 9 0.732222e+00 -0.135357 -0.311671 10 0.707914e+00 -0.150019 -0.345432 11 0.657472e+00 -0.182123 -0.419353 12 0.573932e+00 -0.241140 -0.555245 13 0.522079e+00 -0.282264 -0.649936 14 0.515985e+00 -0.287363 -0.661678 15 0.478998e+00 -0.319666 -0.736058 16 0.421243e+00 -0.375467 -0.864546 17 0.339416e+00 -0.469267 -1.080528 18 0.310940e+00 -0.507323 -1.168155 19 0.303686e+00 -0.517575 -1.191760 20 0.261256e+00 -0.582935 -1.342256 21 0.242636e+00 -0.615045 -1.416194 22 0.235588e+00 -0.627847 -1.445672 0.200957e+06 5.303103 12.210846 1 0.122939e+02 1.089689 2.509101 2 0.519843e+01 0.715872 1.648356 3 0.403705e+01 0.606064 1.395514 4 0.329169e+01 0.517419 1.191401 5 0.262284e+01 0.418771 0.964257 6 0.230823e+01 0.363279 0.836480 7 0.191673e+01 0.282560 0.650618 8 0.156090e+01 0.193374 0.445260 9 0.138665e+01 0.141967 0.326891 10 0.136668e+01 0.135668 0.312388 11 0.132600e+01 0.122542 0.282164 12 0.126118e+01 0.100778 0.232049 13 0.122289e+01 0.087387 0.201215 14 0.121850e+01 0.085825 0.197619 15 0.119242e+01 0.076428 0.175981 16 0.115379e+01 0.062128 0.143055 17 0.110432e+01 0.043095 0.099230 18 0.108880e+01 0.036948 0.085075 19 0.108500e+01 0.035430 0.081580 20 0.106414e+01 0.026999 0.062167 21 0.105576e+01 0.023566 0.054263 22 0.105272e+01 0.022314 0.051379 0.100000e+01 0.000000 0.000000 0.136251e+09 8.134339 18.730007 0.296622e+07 6.472203 14.902797 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3945 -2.5700 -0.3522 4.2722 -98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557 -0.3003 0.0444 0.2559 -6.2859 11.3137 -1.2557 -154.6245 -55.0420 3.9693 14.4220 -44.7727 48.7541 -25.5351 -23.3823 2.8410 1.1334 -3517.7314 -1286.5270 -439.5508 -92.8077 357.8551 95.3337 13.4486 30.3224 -6.2595 -755.0359 -658.1155 -288.6729 18.1555 -1.5756 -5.4554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -885.8435245 4.225E-9 3.418E-6 0.1468097 0.160857 -885.6826675 -885.6817233 -885.7399997 -0.6169576,0.3355392,0.2814184,-4.9281155,8.2181296,-1.1826105 C01 [X(C9H6F3N3O1)] -1.3578072 -0.9732391 -0.1850764 -0.4525755 0.1204965 -0.240258 0.0794737 -0.5105606 0.1885096 -0.2255658 0.1704359 -0.6639491 -0.6951802 -0.2925669 -0.0017643 -0.3491929 -0.6931482 0.0035251 -0.0031062 -0.0057449 -0.2584015 -0.5439338 0.1519264 0.2467892 0.1131891 -0.6015539 -0.1845839 0.2639176 -0.1783845 -0.609797 -0.8564636 -0.0377559 -0.2920647 0.1257586 -0.5430379 -0.3538449 -0.0029389 -0.3637019 -0.9924712 -1.1104352 0.3324243 0.3318608 0.3395496 -0.5994071 -0.2149788 0.2830338 -0.1471757 -0.5928545 -0.333467 -0.0115657 -0.0206281 0.0922435 -0.4265478 0.0156996 -0.0166474 -0.0015546 -0.2740507 -0.3348909 0.0310232 -0.0210635 -0.0183474 -0.2630287 -0.0159572 0.0592988 -0.0401102 -0.2701672 0.1793188 0.0004712 0.0777623 0.1278223 -0.1540169 0.0345307 0.1699728 0.0300741 -0.0515042 -0.2894323 0.1256461 -0.0950171 -0.1203946 -0.1894011 -0.0875301 -0.1037869 0.0067288 -0.047942 1.6546609 -0.0002788 -0.008631 0.0974557 1.9251192 -0.026235 -0.0446478 -0.0253413 1.5318298 1.5934298 -0.3697103 0.1049963 -0.6416292 0.7656785 0.6614635 -0.2731634 0.6191908 1.2456057 -0.2611245 0.0556897 -0.0550781 0.3383342 -0.1449374 0.0980629 -0.0549639 0.0059763 -0.0702312 0.0925357 -0.030113 0.0337744 0.1385169 0.3221798 0.0651643 -0.0088444 0.0222568 0.0596113 0.2798721 0.0132954 0.096582 -0.3481441 0.2779456 -0.0987013 0.0930597 -0.0008833 0.0543183 0.8604806 -0.1343217 -0.0997193 0.0261753 0.2994575 -0.0727254 0.1425835 -0.1193103 0.1631585 0.017945 0.0376474 -0.0381789 0.0183577 0.0210396 0.0207354 -0.0846729 0.0302257 0.0681946 0.0431471 -0.0418469 -0.0301548 -0.0424252 0.0634724 -0.017512 -0.035592 -0.0067307 0.1226637 0.027739 -0.0363504 -0.0221059 -0.0583302 0.0594095 -0.0102484 -0.0117627 -0.0197971 0.0921946 0.1742711 0.0741753 -0.0193196 0.0868987 0.2540649 -0.0382178 -0.0494932 -0.0120301 0.2112455 -0.0485585 0.0154742 -0.0532737 0.0307642 0.0677006 0.0118023 -0.0612302 0.0067869 0.0883729 -0.0749512 0.0193771 0.0561604 0.0555886 -0.0336416 0.0379792 0.0134923 0.0075018 0.0982658 0.0776128 -0.0231373 0.0493314 -0.0916646 0.1032138 -0.0169378 -0.0489429 0.0215874 0.0959078 158.5360483|-7.4971627|121.265538|5.5687015|2.1092571|94.5371779 0.000002595 -0.000001403 0.000003245 0.000004122 0.000003926 -0.000000539 0.000005300 -0.000000328 -0.000006639 -0.000001710 -0.000004149 -0.000004103 0.000004191 -0.000001364 -0.000004235 0.000004441 0.000002880 0.000001689 -0.000000066 0.000000439 0.000001087 0.000008208 -0.000002356 0.000002163 -0.000001463 -0.000001612 -0.000000141 -0.000015149 0.000001667 0.000001865 -0.000001242 0.000006227 0.000007573 -0.000002965 0.000003654 -0.000003302 -0.000001997 -0.000000136 -0.000001450 -0.000002726 -0.000008127 0.000000245 -0.000002087 -0.000000506 0.000001309 0.000000534 0.000000384 0.000000022 0.000000306 -0.000000312 -0.000000194 -0.000000498 0.000000071 0.000001154 -0.000000579 -0.000000062 0.000000901 0.000000877 0.000000878 -0.000000570 0.000000242 0.000000302 -0.000000278 -0.000000333 -0.000000073 0.000000195 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:-.4955,-1.8323,1.0953;-2.2734,-2.2638,-.0708;-.3801,-1.928,-1.0788;1.2609,1.2715,1.747;1.6822,-.0886,-.0289;-2.117,2.6785,-.3136;4.8095,.4386,-1.3603;-1.4568,-.035,-.1299;-.5147,.9455,.2075;-1.1581,-1.5151,-.0339;.8822,.7163,.7313;-2.7185,.3675,-.5616;-.9182,2.2845,.1113;-2.9954,1.7292,-.6445;3.0397,-.4084,.3765;4.0345,.0772,-.5879;-3.4757,-.3626,-.8131;-.2193,3.0628,.3988;1.3258,-.497,-.8792;-3.9697,2.0687,-.9815;3.1635,-1.4889,.4983;3.2136,.0645,1.3455; Gaussian 16 3-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 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:-.4955,-1.8323,1.0953;-2.2734,-2.2638,-.0708;-.3801,-1.928,-1.0788;1.2609,1.2715,1.747;1.6822,-.0886,-.0289;-2.117,2.6785,-.3136;4.8095,.4386,-1.3603;-1.4568,-.035,-.1299;-.5147,.9455,.2075;-1.1581,-1.5151,-.0339;.8822,.7163,.7313;-2.7185,.3675,-.5616;-.9182,2.2845,.1113;-2.9954,1.7292,-.6445;3.0397,-.4084,.3765;4.0345,.0772,-.5879;-3.4757,-.3626,-.8131;-.2193,3.0628,.3988;1.3258,-.497,-.8792;-3.9697,2.0687,-.9815;3.1635,-1.4889,.4983;3.2136,.0645,1.3455; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Flonicamid CONF1 gas 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 1096.7961990540 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 -0.0207505656 0.000000 2.169529 0.000000 2.179242 2.171054 0.000000 3.625427 5.319229 4.573275 0.000000 3.007801 4.514411 2.956093 2.276273 0.000000 4.996144 4.950691 4.982118 4.199438 4.708600 0.000000 6.271408 7.689857 5.710710 4.789789 3.439599 7.354508 0.000000 2.378086 2.374385 2.375485 3.551816 3.141022 2.798701 6.403514 0.000000 2.916350 3.670176 3.151147 2.372570 2.439595 2.416975 5.573391 1.401000 0.000000 1.347083 1.343876 1.366556 4.097317 3.178310 4.310877 6.417793 1.512941 2.554751 0.000000 2.919946 4.413843 3.444094 1.217971 1.365901 3.733195 4.458220 2.603225 1.509382 3.118812 0.000000 3.539208 2.713378 3.317309 4.688531 4.456165 2.400857 7.570601 1.392950 2.404632 2.501489 3.841616 0.000000 4.253837 4.749366 4.410270 2.906892 3.523194 1.331457 6.195119 2.393399 1.401718 3.809887 2.466772 2.714545 0.000000 4.686249 4.098095 4.517008 4.903536 5.055975 1.335016 7.943235 2.396827 2.737485 3.778119 4.237266 1.392089 2.279103 0.000000 3.878468 5.645564 4.015262 2.804455 1.452469 6.049500 2.620261 4.540325 3.807353 4.360574 2.458832 5.885506 4.794487 6.483419 0.000000 5.196250 6.748188 4.873476 3.817264 2.423551 6.684494 1.152279 5.511528 4.699191 5.459411 3.476482 6.759300 5.467195 7.221644 1.468143 0.000000 3.831846 2.368688 3.479014 5.626653 5.224295 3.368070 8.341839 2.156385 3.394119 2.703083 4.747621 1.081480 3.795031 2.152877 6.623281 7.526450 0.000000 4.952103 5.728181 5.207351 2.686431 3.705313 2.063103 5.938812 3.377457 2.146277 4.693089 2.613357 3.799085 1.084842 3.251727 4.761356 5.289785 4.879140 0.000000 2.999808 4.090185 2.235554 3.166838 1.008298 4.717697 3.639083 2.918556 2.578682 2.814354 2.064573 4.147877 3.708571 4.866671 2.126471 2.784157 4.803874 4.085677 0.000000 5.621442 4.740947 5.372881 5.953079 6.124125 2.061737 8.937353 3.386090 3.822579 4.652585 5.320096 2.153111 3.248475 1.085394 7.557284 8.257661 2.486665 4.118182 5.885280 0.000000 3.723280 5.521291 3.903509 3.577637 2.105576 6.775691 3.143133 4.884225 4.420490 4.354286 3.181472 6.258410 5.572150 7.042364 1.094434 2.095604 6.860558 5.671958 2.501679 8.107377 0.000000 4.173547 6.126552 4.770947 2.330582 2.063455 6.164479 3.163507 4.898920 3.996498 4.848641 2.497565 6.238505 4.850128 6.729311 1.092147 2.100464 7.041923 4.655186 2.971192 7.812317 1.770090 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:-.4531,-1.8482,1.1802;-2.2308,-2.3611,.0474;-.3557,-2.0143,-.9905;1.2336,1.3169,1.7098;1.6711,-.0918,-.0238;-2.1965,2.5724,-.3623;4.7722,.4648,-1.4037;-1.469,-.1168,-.0946;-.5479,.8969,.2002;-1.1336,-1.5852,.0479;.859,.7189,.7171;-2.7441,.2407,-.5267;-.9846,2.2218,.0633;-3.0547,1.5918,-.6523;3.0398,-.3652,.3783;4.0134,.1113,-.6119;-3.4857,-.5154,-.7458;-.3021,3.0258,.3175;1.3169,-.5371,-.8562;-4.0401,1.8963,-.9905;3.1908,-1.4378,.535;3.2112,.1441,1.3291; 0.7525806 0.3823956 0.2974848 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= 2.32D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.94D-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= 404 404 404 404 404 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.843524473641 -885.843524474 1 8.827746599511e+02 -4.273061662945e+03 1.407668030032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415243650 LenY= 1415079993 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. PT155.600S Sat Aug 3 11:29:33 2024 -24.75042 -24.74914 -24.74848 -19.12934 -14.38500 -14.35173 -14.33448 -10.47040 -10.32021 -10.27915 -10.25986 -10.24956 -10.24948 -10.24392 -10.23100 -10.23055 -1.35653 -1.26971 -1.26588 -1.08545 -0.99018 -0.97707 -0.93034 -0.88126 -0.82233 -0.78741 -0.76375 -0.69623 -0.68444 -0.64404 -0.63501 -0.62925 -0.62506 -0.58735 -0.54864 -0.54411 -0.52339 -0.51549 -0.51144 -0.50773 -0.49286 -0.48038 -0.47646 -0.46616 -0.45610 -0.45219 -0.44670 -0.43418 -0.42674 -0.41848 -0.38670 -0.36514 -0.35568 -0.34079 -0.31995 -0.30644 -0.30148 -0.29156 -0.09331 -0.07023 -0.02251 -0.01218 -0.00389 0.00153 0.00719 0.01383 0.01711 0.02397 0.03240 0.03897 0.04257 0.05066 0.05460 0.05801 0.06738 0.07222 0.07646 0.08050 0.08850 0.09028 0.09243 0.09986 0.10385 0.11079 0.11514 0.11688 0.12375 0.12761 0.13378 0.14099 0.14451 0.14938 0.15602 0.15847 0.16492 0.16890 0.17363 0.17914 0.18325 0.18796 0.19297 0.19743 0.20064 0.20391 0.20766 0.21258 0.21972 0.22561 0.22817 0.23186 0.23487 0.23743 0.23995 0.24842 0.25266 0.25911 0.26258 0.26824 0.27052 0.27538 0.28523 0.28909 0.29623 0.29945 0.30661 0.30876 0.31849 0.32521 0.32658 0.32886 0.33710 0.34340 0.35285 0.35820 0.35981 0.37002 0.37130 0.38724 0.39187 0.40243 0.41993 0.43089 0.44120 0.45745 0.46529 0.47791 0.48890 0.49803 0.51493 0.52481 0.52820 0.53901 0.54669 0.56325 0.57504 0.58319 0.58615 0.60143 0.60486 0.60984 0.61167 0.62995 0.64279 0.65027 0.65547 0.67170 0.67432 0.68674 0.69603 0.70466 0.71057 0.72043 0.72313 0.73307 0.75450 0.76605 0.78070 0.78349 0.79808 0.81015 0.81504 0.84994 0.86434 0.87781 0.88499 0.88996 0.89468 0.90673 0.92390 0.92977 0.95147 0.95942 0.96496 0.99816 1.00514 1.01748 1.03123 1.04291 1.04823 1.07352 1.07933 1.09160 1.10682 1.11419 1.14833 1.17447 1.18949 1.19838 1.24869 1.25742 1.26864 1.27570 1.28394 1.29168 1.32739 1.35057 1.36481 1.37118 1.39573 1.40277 1.40837 1.43074 1.44064 1.44101 1.45293 1.45881 1.47542 1.48794 1.49057 1.50788 1.51536 1.52795 1.55135 1.55506 1.56975 1.57413 1.58527 1.61532 1.62075 1.64913 1.66053 1.69527 1.71797 1.72134 1.72881 1.74745 1.75374 1.76828 1.78254 1.80440 1.81438 1.82005 1.84458 1.85782 1.89138 1.90298 1.93863 1.94309 1.96613 1.98254 2.01380 2.03028 2.03828 2.05400 2.05925 2.06207 2.07387 2.10415 2.11454 2.15027 2.15417 2.20354 2.20634 2.25834 2.29032 2.33794 2.34999 2.36431 2.38803 2.40021 2.44193 2.48650 2.50852 2.53773 2.57184 2.58649 2.59620 2.61470 2.64853 2.67543 2.70166 2.71427 2.72364 2.75654 2.76912 2.78310 2.78701 2.80321 2.81628 2.85624 2.86922 2.87969 2.88266 2.88796 2.90299 2.91497 2.92395 2.93341 2.94142 2.97102 2.99608 3.00778 3.01363 3.09853 3.12217 3.18207 3.19345 3.22495 3.32259 3.35420 3.37735 3.41745 3.47008 3.54598 3.57978 3.60772 3.64158 3.68310 3.71477 3.72189 3.72818 3.73803 3.74937 3.76049 3.77365 3.78098 3.84357 3.88057 3.89910 3.90194 3.92889 3.93508 3.94248 4.01002 4.03816 4.04914 4.08893 4.14651 4.17074 4.18568 4.39974 4.41908 4.57615 4.66771 4.80380 4.89253 4.91142 4.93556 5.08517 5.20158 5.22666 5.74805 6.28834 6.32688 6.34913 6.36261 6.37183 6.43448 6.45110 6.70252 6.73135 23.47650 23.62469 23.78398 23.83606 23.88733 23.95061 24.02906 24.07291 24.30640 35.55564 35.62982 35.85660 50.01039 66.72814 66.74644 66.79882 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 -0.044410 -0.116963 -0.081833 -0.293197 -0.023112 -0.010066 -0.294548 0.009100 0.657013 0.227474 -0.639968 0.505657 -0.751330 -0.249427 -0.233714 0.154151 0.153656 0.160655 0.292089 0.149268 0.204092 0.225412 -0.00000 -3.3945 -2.5700 -0.3522 4.2722 -98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557 -0.3003 0.0444 0.2559 -6.2859 11.3137 -1.2557 -154.6244 -55.0419 3.9693 14.4220 -44.7727 48.7541 -25.5351 -23.3823 2.8410 1.1334 -3517.7311 -1286.5269 -439.5508 -92.8077 357.8550 95.3337 13.4486 30.3224 -6.2596 -755.0359 -658.1155 -288.6729 18.1555 -1.5756 -5.4554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 ALCAMI 2024-08-03T00:00:00.000 0 Wavefunction Flonicamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-885.8435245 RMSD=4.805e-09 Dipole=-1.3578068,-0.973239,-0.1850772 Quadrupole=-0.6169558,0.3355399,0.2814159,-4.9281155,8.2181263,-1.1826111 PG=C01 [X(C9H6F3N3O1)] 0 -0.4955412723 -1.8323301002 1.0952587357 0 -2.2734386028 -2.2637631656 -0.0708469626 0 -0.38010984 -1.9279510811 -1.0788220292 0 1.2608522245 1.271541419 1.7470117411 0 1.6821530785 -0.0885742893 -0.0289419772 0 -2.1169522769 2.6784946633 -0.3136198374 0 4.8095346174 0.4386052526 -1.3602610975 0 -1.4567902625 -0.0350183721 -0.1298791278 0 -0.5147340617 0.9455474624 0.2074949546 0 -1.1580502785 -1.5150648856 -0.0339258518 0 0.8821733854 0.7162954437 0.7312572288 0 -2.7184893246 0.3674869374 -0.5616356332 0 -0.9181923472 2.2844921431 0.1112503032 0 -2.9953992748 1.7292356475 -0.6445363468 0 3.0397387005 -0.4083772229 0.3764635903 0 4.0345252213 0.0772369723 -0.5879138721 0 -3.4756880491 -0.3626057394 -0.8130603923 0 -0.2192765082 3.0627650699 0.3988093308 0 1.3258495779 -0.4970272851 -0.8791653265 0 -3.9697436528 2.0686597524 -0.9814710092 0 3.1635014179 -1.4889388395 0.4983490084 0 3.2136375568 0.0644803307 1.3454582971 Gaussian 16 3-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 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:-.4955,-1.8323,1.0953;-2.2734,-2.2638,-.0708;-.3801,-1.928,-1.0788;1.2609,1.2715,1.747;1.6822,-.0886,-.0289;-2.117,2.6785,-.3136;4.8095,.4386,-1.3603;-1.4568,-.035,-.1299;-.5147,.9455,.2075;-1.1581,-1.5151,-.0339;.8822,.7163,.7313;-2.7185,.3675,-.5616;-.9182,2.2845,.1113;-2.9954,1.7292,-.6445;3.0397,-.4084,.3765;4.0345,.0772,-.5879;-3.4757,-.3626,-.8131;-.2193,3.0628,.3988;1.3258,-.497,-.8792;-3.9697,2.0687,-.9815;3.1635,-1.4889,.4983;3.2136,.0645,1.3455; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF1 gas 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 1096.7961990540 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 -0.0207505656 0.000000 2.169529 0.000000 2.179242 2.171054 0.000000 3.625427 5.319229 4.573275 0.000000 3.007801 4.514411 2.956093 2.276273 0.000000 4.996144 4.950691 4.982118 4.199438 4.708600 0.000000 6.271408 7.689857 5.710710 4.789789 3.439599 7.354508 0.000000 2.378086 2.374385 2.375485 3.551816 3.141022 2.798701 6.403514 0.000000 2.916350 3.670176 3.151147 2.372570 2.439595 2.416975 5.573391 1.401000 0.000000 1.347083 1.343876 1.366556 4.097317 3.178310 4.310877 6.417793 1.512941 2.554751 0.000000 2.919946 4.413843 3.444094 1.217971 1.365901 3.733195 4.458220 2.603225 1.509382 3.118812 0.000000 3.539208 2.713378 3.317309 4.688531 4.456165 2.400857 7.570601 1.392950 2.404632 2.501489 3.841616 0.000000 4.253837 4.749366 4.410270 2.906892 3.523194 1.331457 6.195119 2.393399 1.401718 3.809887 2.466772 2.714545 0.000000 4.686249 4.098095 4.517008 4.903536 5.055975 1.335016 7.943235 2.396827 2.737485 3.778119 4.237266 1.392089 2.279103 0.000000 3.878468 5.645564 4.015262 2.804455 1.452469 6.049500 2.620261 4.540325 3.807353 4.360574 2.458832 5.885506 4.794487 6.483419 0.000000 5.196250 6.748188 4.873476 3.817264 2.423551 6.684494 1.152279 5.511528 4.699191 5.459411 3.476482 6.759300 5.467195 7.221644 1.468143 0.000000 3.831846 2.368688 3.479014 5.626653 5.224295 3.368070 8.341839 2.156385 3.394119 2.703083 4.747621 1.081480 3.795031 2.152877 6.623281 7.526450 0.000000 4.952103 5.728181 5.207351 2.686431 3.705313 2.063103 5.938812 3.377457 2.146277 4.693089 2.613357 3.799085 1.084842 3.251727 4.761356 5.289785 4.879140 0.000000 2.999808 4.090185 2.235554 3.166838 1.008298 4.717697 3.639083 2.918556 2.578682 2.814354 2.064573 4.147877 3.708571 4.866671 2.126471 2.784157 4.803874 4.085677 0.000000 5.621442 4.740947 5.372881 5.953079 6.124125 2.061737 8.937353 3.386090 3.822579 4.652585 5.320096 2.153111 3.248475 1.085394 7.557284 8.257661 2.486665 4.118182 5.885280 0.000000 3.723280 5.521291 3.903509 3.577637 2.105576 6.775691 3.143133 4.884225 4.420490 4.354286 3.181472 6.258410 5.572150 7.042364 1.094434 2.095604 6.860558 5.671958 2.501679 8.107377 0.000000 4.173547 6.126552 4.770947 2.330582 2.063455 6.164479 3.163507 4.898920 3.996498 4.848641 2.497565 6.238505 4.850128 6.729311 1.092147 2.100464 7.041923 4.655186 2.971192 7.812317 1.770090 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:-.4531,-1.8482,1.1802;-2.2308,-2.3611,.0474;-.3557,-2.0143,-.9905;1.2336,1.3169,1.7098;1.6711,-.0918,-.0238;-2.1965,2.5724,-.3623;4.7722,.4648,-1.4037;-1.469,-.1168,-.0946;-.5479,.8969,.2002;-1.1336,-1.5852,.0479;.859,.7189,.7171;-2.7441,.2407,-.5267;-.9846,2.2218,.0633;-3.0547,1.5918,-.6523;3.0398,-.3652,.3783;4.0134,.1113,-.6119;-3.4857,-.5154,-.7458;-.3021,3.0258,.3175;1.3169,-.5371,-.8562;-4.0401,1.8963,-.9905;3.1908,-1.4378,.535;3.2112,.1441,1.3291; 0.7525806 0.3823956 0.2974848 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= 2.32D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 8.94D-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= 404 404 404 404 404 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.843524473642 -885.843524474 1 8.827746599511e+02 -4.273061662945e+03 1.407668030032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415243650 LenY= 1415079993 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 4.2868 289.22 0.0099 0.000 57 59 -0.35736 58 59 0.60302 -885.685986313 2 Singlet-A 4.7048 263.53 0.0477 0.000 55 59 -0.22482 57 59 0.53890 58 59 0.30510 58 60 0.17547 3 Singlet-A 4.8129 257.61 0.0018 0.000 57 59 -0.14092 57 60 -0.39837 58 60 0.54950 4 Singlet-A 5.0881 243.68 0.0217 0.000 56 59 0.69611 5 Singlet-A 5.2231 237.38 0.0224 0.000 54 60 -0.18090 55 59 -0.39250 55 60 -0.16754 57 59 -0.16044 57 60 0.40138 58 59 -0.10539 58 60 0.23573 6 Singlet-A 5.4483 227.56 0.0399 0.000 54 60 0.17878 55 59 0.48883 55 60 -0.20829 57 60 0.31097 58 60 0.25961 7 Singlet-A 5.7107 217.11 0.0129 0.000 56 60 0.69171 8 Singlet-A 6.0694 204.28 0.0448 0.000 54 59 -0.41348 55 60 0.48773 57 60 0.17222 9 Singlet-A 6.2138 199.53 0.0063 0.000 54 59 0.11225 55 60 -0.12920 55 61 -0.10511 55 62 0.12548 57 61 0.12976 57 62 -0.13816 58 61 0.40572 58 62 -0.38337 58 64 0.18541 10 Singlet-A 6.6243 187.16 0.0024 0.000 53 59 0.70096 PT8706S Sat Aug 3 11:47:45 2024 -24.75042 -24.74914 -24.74848 -19.12934 -14.38500 -14.35173 -14.33448 -10.47040 -10.32021 -10.27915 -10.25986 -10.24956 -10.24948 -10.24392 -10.23100 -10.23055 -1.35653 -1.26971 -1.26588 -1.08545 -0.99018 -0.97707 -0.93034 -0.88126 -0.82233 -0.78741 -0.76375 -0.69623 -0.68444 -0.64404 -0.63501 -0.62925 -0.62506 -0.58735 -0.54864 -0.54411 -0.52339 -0.51549 -0.51144 -0.50773 -0.49286 -0.48038 -0.47646 -0.46616 -0.45610 -0.45219 -0.44670 -0.43418 -0.42674 -0.41848 -0.38670 -0.36514 -0.35568 -0.34079 -0.31995 -0.30644 -0.30148 -0.29156 -0.09331 -0.07023 -0.02251 -0.01218 -0.00389 0.00153 0.00719 0.01383 0.01711 0.02397 0.03240 0.03897 0.04257 0.05066 0.05460 0.05801 0.06738 0.07222 0.07646 0.08050 0.08850 0.09028 0.09243 0.09986 0.10385 0.11079 0.11514 0.11688 0.12375 0.12761 0.13378 0.14099 0.14451 0.14938 0.15602 0.15847 0.16492 0.16890 0.17363 0.17914 0.18325 0.18796 0.19297 0.19743 0.20064 0.20391 0.20766 0.21258 0.21972 0.22561 0.22817 0.23186 0.23487 0.23743 0.23995 0.24842 0.25266 0.25911 0.26258 0.26824 0.27052 0.27538 0.28523 0.28909 0.29623 0.29945 0.30661 0.30876 0.31849 0.32521 0.32658 0.32886 0.33710 0.34340 0.35285 0.35820 0.35981 0.37002 0.37130 0.38724 0.39187 0.40243 0.41993 0.43089 0.44120 0.45745 0.46529 0.47791 0.48890 0.49803 0.51493 0.52481 0.52820 0.53901 0.54669 0.56325 0.57504 0.58319 0.58615 0.60143 0.60486 0.60984 0.61167 0.62995 0.64279 0.65027 0.65547 0.67170 0.67432 0.68674 0.69603 0.70466 0.71057 0.72043 0.72313 0.73307 0.75450 0.76605 0.78070 0.78349 0.79808 0.81015 0.81504 0.84994 0.86434 0.87781 0.88499 0.88996 0.89468 0.90673 0.92390 0.92977 0.95147 0.95942 0.96496 0.99816 1.00514 1.01748 1.03123 1.04291 1.04823 1.07352 1.07933 1.09160 1.10682 1.11419 1.14833 1.17447 1.18949 1.19838 1.24869 1.25742 1.26864 1.27570 1.28394 1.29168 1.32739 1.35057 1.36481 1.37118 1.39573 1.40277 1.40837 1.43074 1.44064 1.44101 1.45293 1.45881 1.47542 1.48794 1.49057 1.50788 1.51536 1.52795 1.55135 1.55506 1.56975 1.57413 1.58527 1.61532 1.62075 1.64913 1.66053 1.69527 1.71797 1.72134 1.72881 1.74745 1.75374 1.76828 1.78254 1.80440 1.81438 1.82005 1.84458 1.85782 1.89138 1.90298 1.93863 1.94309 1.96613 1.98254 2.01380 2.03028 2.03828 2.05400 2.05925 2.06207 2.07387 2.10415 2.11454 2.15027 2.15417 2.20354 2.20634 2.25834 2.29032 2.33794 2.34999 2.36431 2.38803 2.40021 2.44193 2.48650 2.50852 2.53773 2.57184 2.58649 2.59620 2.61470 2.64853 2.67543 2.70166 2.71427 2.72364 2.75654 2.76912 2.78310 2.78701 2.80321 2.81628 2.85624 2.86922 2.87969 2.88266 2.88796 2.90299 2.91497 2.92395 2.93341 2.94142 2.97102 2.99608 3.00778 3.01363 3.09853 3.12217 3.18207 3.19345 3.22495 3.32259 3.35420 3.37735 3.41745 3.47008 3.54598 3.57978 3.60772 3.64158 3.68310 3.71477 3.72189 3.72818 3.73803 3.74937 3.76049 3.77365 3.78098 3.84357 3.88057 3.89910 3.90194 3.92889 3.93508 3.94248 4.01002 4.03816 4.04914 4.08893 4.14651 4.17074 4.18568 4.39974 4.41908 4.57615 4.66771 4.80380 4.89253 4.91142 4.93556 5.08517 5.20158 5.22666 5.74805 6.28834 6.32688 6.34913 6.36261 6.37183 6.43448 6.45110 6.70252 6.73135 23.47650 23.62469 23.78398 23.83606 23.88733 23.95061 24.02906 24.07291 24.30640 35.55564 35.62982 35.85660 50.01039 66.72814 66.74644 66.79882 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 -0.044410 -0.116963 -0.081833 -0.293197 -0.023112 -0.010066 -0.294548 0.009100 0.657013 0.227474 -0.639968 0.505657 -0.751330 -0.249427 -0.233714 0.154151 0.153656 0.160655 0.292089 0.149268 0.204092 0.225412 -0.00000 -3.3945 -2.5700 -0.3522 4.2722 -98.5025 -98.1578 -97.9463 -6.2859 11.3137 -1.2557 -0.3003 0.0444 0.2559 -6.2859 11.3137 -1.2557 -154.6244 -55.0419 3.9693 14.4220 -44.7727 48.7541 -25.5351 -23.3823 2.8410 1.1334 -3517.7311 -1286.5269 -439.5508 -92.8077 357.8550 95.3337 13.4486 30.3224 -6.2596 -755.0359 -658.1155 -288.6729 18.1555 -1.5756 -5.4554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 ALCAMI 2024-08-03T00:00:00.000 0 Electronic spectrum Flonicamid CONF1gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-885.8435245 RMSD=4.105e-09 PG=C01 [X(C9H6F3N3O1)] 0 -0.4955412723 -1.8323301002 1.0952587357 0 -2.2734386028 -2.2637631656 -0.0708469626 0 -0.38010984 -1.9279510811 -1.0788220292 0 1.2608522245 1.271541419 1.7470117411 0 1.6821530785 -0.0885742893 -0.0289419772 0 -2.1169522769 2.6784946633 -0.3136198374 0 4.8095346174 0.4386052526 -1.3602610975 0 -1.4567902625 -0.0350183721 -0.1298791278 0 -0.5147340617 0.9455474624 0.2074949546 0 -1.1580502785 -1.5150648856 -0.0339258518 0 0.8821733854 0.7162954437 0.7312572288 0 -2.7184893246 0.3674869374 -0.5616356332 0 -0.9181923472 2.2844921431 0.1112503032 0 -2.9953992748 1.7292356475 -0.6445363468 0 3.0397387005 -0.4083772229 0.3764635903 0 4.0345252213 0.0772369723 -0.5879138721 0 -3.4756880491 -0.3626057394 -0.8130603923 0 -0.2192765082 3.0627650699 0.3988093308 0 1.3258495779 -0.4970272851 -0.8791653265 0 -3.9697436528 2.0686597524 -0.9814710092 0 3.1635014179 -1.4889388395 0.4983490084 0 3.2136375568 0.0644803307 1.3454582971 Gaussian 16 3-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 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:-.4955,-1.8323,1.0953;-2.2734,-2.2638,-.0708;-.3801,-1.928,-1.0788;1.2609,1.2715,1.747;1.6822,-.0886,-.0289;-2.117,2.6785,-.3136;4.8095,.4386,-1.3603;-1.4568,-.035,-.1299;-.5147,.9455,.2075;-1.1581,-1.5151,-.0339;.8822,.7163,.7313;-2.7185,.3675,-.5616;-.9182,2.2845,.1113;-2.9954,1.7292,-.6445;3.0397,-.4084,.3765;4.0345,.0772,-.5879;-3.4757,-.3626,-.8131;-.2193,3.0628,.3988;1.3258,-.497,-.8792;-3.9697,2.0687,-.9815;3.1635,-1.4889,.4983;3.2136,.0645,1.3455; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Flonicamid CONF1 gas 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 1096.7961990540 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 -0.0207505656 0.000000 2.169529 0.000000 2.179242 2.171054 0.000000 3.625427 5.319229 4.573275 0.000000 3.007801 4.514411 2.956093 2.276273 0.000000 4.996144 4.950691 4.982118 4.199438 4.708600 0.000000 6.271408 7.689857 5.710710 4.789789 3.439599 7.354508 0.000000 2.378086 2.374385 2.375485 3.551816 3.141022 2.798701 6.403514 0.000000 2.916350 3.670176 3.151147 2.372570 2.439595 2.416975 5.573391 1.401000 0.000000 1.347083 1.343876 1.366556 4.097317 3.178310 4.310877 6.417793 1.512941 2.554751 0.000000 2.919946 4.413843 3.444094 1.217971 1.365901 3.733195 4.458220 2.603225 1.509382 3.118812 0.000000 3.539208 2.713378 3.317309 4.688531 4.456165 2.400857 7.570601 1.392950 2.404632 2.501489 3.841616 0.000000 4.253837 4.749366 4.410270 2.906892 3.523194 1.331457 6.195119 2.393399 1.401718 3.809887 2.466772 2.714545 0.000000 4.686249 4.098095 4.517008 4.903536 5.055975 1.335016 7.943235 2.396827 2.737485 3.778119 4.237266 1.392089 2.279103 0.000000 3.878468 5.645564 4.015262 2.804455 1.452469 6.049500 2.620261 4.540325 3.807353 4.360574 2.458832 5.885506 4.794487 6.483419 0.000000 5.196250 6.748188 4.873476 3.817264 2.423551 6.684494 1.152279 5.511528 4.699191 5.459411 3.476482 6.759300 5.467195 7.221644 1.468143 0.000000 3.831846 2.368688 3.479014 5.626653 5.224295 3.368070 8.341839 2.156385 3.394119 2.703083 4.747621 1.081480 3.795031 2.152877 6.623281 7.526450 0.000000 4.952103 5.728181 5.207351 2.686431 3.705313 2.063103 5.938812 3.377457 2.146277 4.693089 2.613357 3.799085 1.084842 3.251727 4.761356 5.289785 4.879140 0.000000 2.999808 4.090185 2.235554 3.166838 1.008298 4.717697 3.639083 2.918556 2.578682 2.814354 2.064573 4.147877 3.708571 4.866671 2.126471 2.784157 4.803874 4.085677 0.000000 5.621442 4.740947 5.372881 5.953079 6.124125 2.061737 8.937353 3.386090 3.822579 4.652585 5.320096 2.153111 3.248475 1.085394 7.557284 8.257661 2.486665 4.118182 5.885280 0.000000 3.723280 5.521291 3.903509 3.577637 2.105576 6.775691 3.143133 4.884225 4.420490 4.354286 3.181472 6.258410 5.572150 7.042364 1.094434 2.095604 6.860558 5.671958 2.501679 8.107377 0.000000 4.173547 6.126552 4.770947 2.330582 2.063455 6.164479 3.163507 4.898920 3.996498 4.848641 2.497565 6.238505 4.850128 6.729311 1.092147 2.100464 7.041923 4.655186 2.971192 7.812317 1.770090 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:-.4531,-1.8482,1.1802;-2.2308,-2.3611,.0474;-.3557,-2.0143,-.9905;1.2336,1.3169,1.7098;1.6711,-.0918,-.0238;-2.1965,2.5724,-.3623;4.7722,.4648,-1.4037;-1.469,-.1168,-.0946;-.5479,.8969,.2002;-1.1336,-1.5852,.0479;.859,.7189,.7171;-2.7441,.2407,-.5267;-.9846,2.2218,.0633;-3.0547,1.5918,-.6523;3.0398,-.3652,.3783;4.0134,.1113,-.6119;-3.4857,-.5154,-.7458;-.3021,3.0258,.3175;1.3169,-.5371,-.8562;-4.0401,1.8963,-.9905;3.1908,-1.4378,.535;3.2112,.1441,1.3291; 0.7525806 0.3823956 0.2974848 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= 1.53D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.48D-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= 771 771 771 771 771 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -885.845369134812 -885.902808235758 -0.057439100947 -885.902645261263 0.000162974496 -885.903311414294 -0.000666153031 -885.903362441493 -0.000051027200 -885.903372450163 -0.000010008670 -885.903373858361 -0.000001408198 -885.903373943876 -0.000000085515 -885.903373980850 -0.000000036974 -885.903373981892 -0.000000001042 -885.903373981992 -0.000000000101 -885.903373982045 -0.000000000053 -885.903373982 12 8.824583346580e+02 -4.273189514363e+03 1.408052357235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414366406 LenY= 1413766556 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. PT10240.500S Sat Aug 3 12:09:10 2024 -24.74805 -24.74689 -24.74631 -19.12743 -14.38296 -14.34955 -14.33205 -10.46489 -10.31646 -10.27683 -10.25623 -10.24661 -10.24645 -10.24082 -10.22876 -10.22766 -1.35024 -1.26476 -1.26115 -1.08082 -0.98593 -0.97405 -0.92612 -0.87719 -0.81896 -0.78460 -0.76014 -0.69290 -0.68073 -0.64091 -0.63127 -0.62579 -0.62162 -0.58458 -0.54678 -0.54075 -0.52094 -0.51308 -0.50922 -0.50542 -0.49047 -0.47819 -0.47468 -0.46400 -0.45441 -0.45056 -0.44494 -0.43182 -0.42443 -0.41570 -0.38547 -0.36358 -0.35418 -0.33869 -0.31814 -0.30550 -0.30009 -0.29004 -0.09146 -0.06874 -0.02227 -0.01175 -0.00438 0.00228 0.00702 0.01341 0.01614 0.02321 0.03183 0.03794 0.04189 0.05013 0.05366 0.05698 0.06743 0.07114 0.07514 0.08088 0.08772 0.08933 0.09099 0.09920 0.10174 0.10862 0.11347 0.11506 0.12327 0.12592 0.13118 0.13913 0.14158 0.14655 0.15237 0.15740 0.16351 0.16609 0.17026 0.17491 0.18051 0.18296 0.18984 0.19203 0.19722 0.19911 0.20128 0.20697 0.21094 0.21643 0.22113 0.22437 0.22639 0.22921 0.23346 0.23995 0.24595 0.25042 0.25275 0.25734 0.25815 0.26690 0.27310 0.27745 0.28138 0.28827 0.28958 0.29699 0.30503 0.30744 0.31407 0.31666 0.32306 0.32412 0.33856 0.33956 0.34456 0.34649 0.35169 0.35926 0.36636 0.36785 0.37698 0.38029 0.39208 0.39969 0.40438 0.40625 0.41030 0.41548 0.42150 0.43549 0.44199 0.44715 0.45081 0.45558 0.46214 0.47349 0.47782 0.48762 0.49294 0.49789 0.50008 0.50885 0.51725 0.51997 0.52575 0.54034 0.54299 0.55182 0.55299 0.55425 0.56706 0.57900 0.57968 0.58366 0.58943 0.59493 0.60669 0.61007 0.61886 0.62592 0.62952 0.63455 0.63766 0.64440 0.65226 0.66011 0.67015 0.68048 0.68061 0.69345 0.69836 0.70394 0.70797 0.71129 0.72112 0.73343 0.73393 0.73727 0.74409 0.76014 0.76898 0.77194 0.78484 0.79254 0.79559 0.81255 0.81873 0.82217 0.82439 0.84147 0.84389 0.85769 0.86206 0.87467 0.88204 0.88958 0.89264 0.90606 0.91021 0.92109 0.93750 0.94896 0.96247 0.97915 0.98631 0.99857 1.00948 1.02347 1.04076 1.04713 1.05391 1.05715 1.06911 1.07196 1.08651 1.09975 1.10721 1.11294 1.12048 1.12903 1.13538 1.14172 1.15013 1.16160 1.16473 1.17272 1.17400 1.19445 1.19969 1.20603 1.21267 1.21744 1.23074 1.23748 1.24555 1.25295 1.26262 1.26315 1.27016 1.28511 1.29475 1.29615 1.30093 1.30843 1.31177 1.32592 1.33654 1.33958 1.34590 1.34993 1.35428 1.36608 1.37050 1.37317 1.39369 1.39712 1.40474 1.41317 1.42009 1.42360 1.43068 1.43796 1.44910 1.44993 1.45383 1.46405 1.47266 1.48410 1.48792 1.49699 1.51543 1.52394 1.54240 1.55542 1.56012 1.56584 1.58360 1.58940 1.59490 1.61303 1.61681 1.62600 1.63699 1.65006 1.65321 1.66400 1.67204 1.67891 1.69453 1.70615 1.72653 1.74013 1.75444 1.76830 1.77243 1.78512 1.80577 1.81732 1.83023 1.83591 1.84891 1.85508 1.88739 1.89686 1.91495 1.94532 1.94630 1.95272 1.97217 2.00080 2.00360 2.02696 2.03521 2.04039 2.05807 2.07627 2.09234 2.10802 2.12697 2.13449 2.15432 2.18590 2.20797 2.22244 2.24131 2.25289 2.27772 2.28193 2.31172 2.34469 2.35407 2.36204 2.37877 2.38420 2.39429 2.41952 2.45630 2.46692 2.48598 2.52484 2.53414 2.56127 2.56940 2.59751 2.60565 2.64184 2.65097 2.66194 2.68532 2.69300 2.70257 2.71949 2.74154 2.74753 2.75742 2.77526 2.78500 2.80072 2.80553 2.81729 2.83621 2.84990 2.85647 2.87378 2.87479 2.88414 2.89523 2.91770 2.92301 2.94512 2.96121 2.97891 2.98356 3.00626 3.02688 3.04047 3.05217 3.06173 3.06846 3.08104 3.09514 3.10726 3.10985 3.13843 3.14423 3.16125 3.16272 3.16567 3.18863 3.20751 3.22160 3.24266 3.25103 3.25692 3.27063 3.28919 3.30325 3.32155 3.32941 3.34016 3.35992 3.37989 3.39661 3.40149 3.42973 3.44296 3.45317 3.47867 3.48823 3.50038 3.51664 3.53512 3.54024 3.55794 3.56391 3.58257 3.61821 3.63481 3.64461 3.65651 3.65843 3.66292 3.66893 3.67861 3.69720 3.72543 3.75289 3.76614 3.78703 3.83437 3.84813 3.86755 3.87335 3.91311 3.95370 3.97021 3.97672 4.02338 4.02683 4.04926 4.07885 4.09518 4.10420 4.12187 4.13471 4.15326 4.17818 4.19050 4.20182 4.20864 4.22113 4.23554 4.25085 4.26316 4.26568 4.28382 4.28881 4.30822 4.32585 4.33393 4.34400 4.36191 4.38829 4.39933 4.43877 4.45272 4.46516 4.47221 4.48421 4.52135 4.55326 4.57700 4.61121 4.62373 4.63012 4.67368 4.68053 4.68384 4.69106 4.70459 4.71682 4.72491 4.74043 4.75420 4.76817 4.77648 4.79998 4.80932 4.82122 4.83624 4.87343 4.89192 4.90119 4.93021 4.94449 4.94627 4.98354 4.98891 5.05348 5.08179 5.12133 5.13821 5.14704 5.16707 5.18895 5.24440 5.31603 5.39761 5.40339 5.45171 5.50162 5.57451 5.60787 5.63961 5.64505 5.68554 5.68842 5.72493 5.77239 5.83960 5.87569 5.95733 5.99545 6.03132 6.07502 6.29804 6.30332 6.31082 6.39513 6.45926 6.51291 6.51788 6.52257 6.54751 6.56670 6.57298 6.57694 6.58782 6.60259 6.60821 6.63054 6.68863 6.70583 6.71141 6.72768 6.75679 6.77207 6.80317 6.81668 6.84883 6.86194 6.86893 6.89451 6.94326 6.99526 7.00197 7.03051 7.06259 7.11860 7.14418 7.16821 7.19709 7.22392 7.24015 7.27438 7.27872 7.29753 7.32965 7.34112 7.34572 7.37797 7.40314 7.43038 7.46046 7.47538 7.48065 7.50859 7.51212 7.57679 7.59891 7.62755 7.64850 7.69871 7.70164 7.74023 7.81307 7.83753 7.90148 7.94955 8.04792 8.06619 8.07630 8.10833 8.11225 8.13750 8.17577 8.20591 8.29434 8.31011 8.34854 8.41589 8.58917 8.76735 8.98545 9.06419 9.12885 10.19106 10.19211 10.36552 10.37405 10.47209 10.61026 10.67497 10.78587 10.87646 10.89087 11.10528 11.13993 11.16409 11.33376 11.43665 14.40414 14.44629 14.67113 14.84252 15.07954 19.26644 19.29707 19.30295 19.32514 19.33563 19.34113 19.34896 19.36863 19.38129 19.41928 19.43627 19.44651 19.61492 19.81408 19.85189 24.22292 24.40438 24.58841 24.85995 25.13143 25.15356 25.19277 25.36936 25.60901 36.08008 36.28844 36.98950 50.44967 66.97131 67.01941 67.03562 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 -0.453372 -0.524789 -0.462699 -0.765467 -0.754066 -0.998049 -0.972554 0.443843 0.184650 1.699577 0.487367 -0.005434 -0.156492 0.213198 0.179267 0.774751 0.145655 0.167025 0.240399 0.156136 0.185886 0.215171 -0.00000 -3.3974 -2.6150 -0.2914 4.2971 -98.5062 -97.3157 -97.3972 -6.2154 11.2476 -1.2390 -0.7665 0.4240 0.3425 -6.2154 11.2476 -1.2390 -154.4557 -55.2836 4.4757 13.3173 -44.7561 49.0614 -25.5346 -23.6166 2.8024 1.1899 -3516.7232 -1276.6509 -437.2985 -90.4547 355.2949 94.5443 13.5179 30.8509 -5.8332 -750.4734 -657.1826 -286.5161 17.7177 -1.1775 -5.0494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 ALCAMI 2024-08-03T00:00:00.000 0 Single Point Flonicamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-885.903374 RMSD=4.501e-09 Dipole=-1.3596309,-0.9916891,-0.161762 Quadrupole=-0.9596346,0.6136812,0.3459534,-4.859133,8.1674086,-1.1611273 PG=C01 [X(C9H6F3N3O1)] 0 -0.4955412723 -1.8323301002 1.0952587357 0 -2.2734386028 -2.2637631656 -0.0708469626 0 -0.38010984 -1.9279510811 -1.0788220292 0 1.2608522245 1.271541419 1.7470117411 0 1.6821530785 -0.0885742893 -0.0289419772 0 -2.1169522769 2.6784946633 -0.3136198374 0 4.8095346174 0.4386052526 -1.3602610975 0 -1.4567902625 -0.0350183721 -0.1298791278 0 -0.5147340617 0.9455474624 0.2074949546 0 -1.1580502785 -1.5150648856 -0.0339258518 0 0.8821733854 0.7162954437 0.7312572288 0 -2.7184893246 0.3674869374 -0.5616356332 0 -0.9181923472 2.2844921431 0.1112503032 0 -2.9953992748 1.7292356475 -0.6445363468 0 3.0397387005 -0.4083772229 0.3764635903 0 4.0345252213 0.0772369723 -0.5879138721 0 -3.4756880491 -0.3626057394 -0.8130603923 0 -0.2192765082 3.0627650699 0.3988093308 0 1.3258495779 -0.4970272851 -0.8791653265 0 -3.9697436528 2.0686597524 -0.9814710092 0 3.1635014179 -1.4889388395 0.4983490084 0 3.2136375568 0.0644803307 1.3454582971