Gaussian 16 4-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 C1[X(C8H5F3O)] UwB97XD Gen SP #p guess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide)int=ultrafine 169.0802096 -1 2 AuxInfo=1/0/N:1;2;4;6;8;9;11;14;15;16;17;13;3;5;7;10;12/rA:17nC0C0H0C0H0C0H0C0C0H0C0H0O0C0F0F0F0/rB:;;;;;;;;;;;;;;;;/rC:.2516,-1.814,0;-.1215,-.4744,.0001;-.5028,-2.5916,-.0002;2.2081,.1635,.0001;2.9623,.9433,.0002;1.6004,-2.163,0;1.8795,-3.2112,-.0001;.8624,.535,.0002;2.5791,-1.1757,0;3.6294,-1.4469,0;.5357,1.9871,.0006;-.5269,2.2731,.0026;1.3882,2.8567,-.0007;-1.5909,-.1355,-.0001;-2.3767,-1.2257,-.0015;-1.95,.594,-1.0829;-1.9508,.5918,1.084; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2038396.inp" -scrdir="/home/shared/scratch/" chk=ac_CF3_Rb.chk nprocshared=20 mem=40GB #p guess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,72=21,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/5=1,9=1/99 continue calc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 1 12 1 12 1 12 12 1 12 1 16 12 19 19 19 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 18.9984033 18.9984033 18.9984033 0 0 1 0 1 0 1 0 0 1 0 1 0 0 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 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) 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= 209 RedAO= T EigKep= 3.82D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 (5D, 7F) 3 5 7 10 12 6-31g(d,p) 1 2 4 6 8 9 11 14 6-31g(d,p) 13 6-31+g(d,p) 15 16 17 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0091218020 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.0802096 AuxInfo=1/0/N:1;2;4;6;8;9;11;14;15;16;17;13;3;5;7;10;12/rA:17nC0C0H0C0H0C0H0C0C0H0C0H0O0C0F0F0F0/rB:;;;;;;;;;;;;;;;;/rC:.2516,-1.814,0;-.1215,-.4744,.0001;-.5028,-2.5916,-.0002;2.2082,.1635,.0001;2.9623,.9433,.0002;1.6004,-2.163,0;1.8795,-3.2112,-.0001;.8624,.535,.0002;2.5791,-1.1757,0;3.6294,-1.4469,0;.5357,1.9871,.0006;-.5269,2.2731,.0026;1.3882,2.8567,-.0007;-1.5909,-.1355,-.0001;-2.3767,-1.2257,-.0015;-1.95,.594,-1.0829;-1.9508,.5918,1.0841; 0.000000 1.390576 0.000000 1.083443 2.151245 0.000000 2.781814 2.415405 3.865220 0.000000 3.866552 3.394061 4.949976 1.084788 0.000000 1.393148 2.411652 2.146402 2.404582 3.391707 0.000000 2.145244 3.390268 2.461546 3.390691 4.293267 1.084745 0.000000 2.427057 1.409559 3.411613 1.396081 2.139250 2.797056 3.881783 0.000000 2.413424 2.790198 3.391612 1.389678 2.153356 1.390203 2.152368 2.423564 0.000000 3.397664 3.874935 4.287832 2.147925 2.481553 2.151690 2.484937 3.403584 1.084738 0.000000 3.811708 2.547741 4.694999 2.474417 2.641642 4.284501 5.369211 1.488460 3.765550 4.622131 0.000000 4.160560 2.777241 4.864737 3.454062 3.733998 4.919735 5.988981 2.225103 4.641279 5.577923 1.100330 0.000000 4.806942 3.657210 5.767088 2.815174 2.477655 5.024110 6.087703 2.380487 4.204554 4.852194 1.217762 2.002024 0.000000 2.492450 1.508009 2.686313 3.810830 4.679294 3.780866 4.637191 2.543289 4.297840 5.382548 3.004663 2.633182 4.222374 0.000000 2.693401 2.377085 2.318892 4.790724 5.762791 4.086049 4.696548 3.686707 4.956114 6.010221 4.336382 3.957715 5.553414 1.343860 0.000000 3.437758 2.378615 3.662606 4.318349 5.042373 4.623689 5.506074 3.014293 4.981705 6.038844 3.048458 2.454140 4.175413 1.354153 2.159414 0.000000 3.437102 2.378649 3.661440 4.319139 5.043474 4.623270 5.505360 3.015260 4.981897 6.039051 3.050093 2.454343 4.177939 1.354167 2.159409 2.166970 0.000000 C8H5F3O(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.0802096 AuxInfo=1/0/N:1;2;4;6;8;9;11;14;15;16;17;13;3;5;7;10;12/rA:17nC0C0H0C0H0C0H0C0C0H0C0H0O0C0F0F0F0/rB:;;;;;;;;;;;;;;;;/rC:.2516,-1.814,0;-.1215,-.4744,.0001;-.5028,-2.5916,-.0002;2.2082,.1635,.0001;2.9623,.9433,.0002;1.6004,-2.163,0;1.8795,-3.2112,-.0001;.8624,.535,.0002;2.5791,-1.1757,0;3.6294,-1.4469,0;.5357,1.9871,.0006;-.5269,2.2731,.0026;1.3882,2.8567,-.0007;-1.5909,-.1355,-.0001;-2.3767,-1.2257,-.0015;-1.95,.594,-1.0829;-1.9508,.5918,1.0841; 1.2385112 0.8933463 0.5713362 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= 220 220 220 220 220 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -682.495009875247 -682.506321324340 -0.011311449092 -682.517074679559 -0.010753355219 -682.517575708552 -0.000501028993 -682.517813319582 -0.000237611030 -682.517895211679 -0.000081892097 -682.517940596724 -0.000045385045 -682.517957106758 -0.000016510034 -682.517962249455 -0.000005142697 -682.517963920968 -0.000001671513 -682.517964449009 -0.000000528041 -682.517964692432 -0.000000243422 -682.517964756922 -0.000000064490 -682.517964783074 -0.000000026153 -682.517964791270 -0.000000008196 -682.517964792688 -0.000000001418 -682.517964793056 -0.000000000368 -682.517964793118 -0.000000000061 -682.517964793124 -0.000000000007 -682.517964793140 -0.000000000016 -682.517964793128 0.000000000013 -682.517964793 21 0.7703 6.787815546389e+02 -3.031629968345e+03 9.650979649896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368604332 LenY= 5368555050 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. 0.7703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C H C H C C H C H O C F F F 13 13 1 13 1 13 1 13 13 1 13 1 17 13 19 19 19 -0.02171 0.02360 0.00134 0.01662 -0.00265 0.03327 -0.00419 -0.00298 -0.01519 0.00066 0.02498 -0.00529 0.05404 -0.00706 0.00014 0.00538 0.00543 -24.40610 26.53434 5.97840 18.68354 -11.83145 37.40426 -18.71999 -3.35203 -17.07935 2.95618 28.08275 -23.65979 -32.75965 -7.94127 0.57880 22.63358 22.84195 -8.70870 9.46811 2.13324 6.66675 -4.22176 13.34677 -6.67976 -1.19609 -6.09434 1.05484 10.02062 -8.44240 -11.68946 -2.83364 0.20653 8.07622 8.15058 -8.14100 8.85090 1.99418 6.23216 -3.94655 12.47672 -6.24432 -1.11812 -5.69706 0.98607 9.36740 -7.89206 -10.92744 -2.64892 0.19307 7.54975 7.61926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.046724 -0.107705 0.001144 -0.077156 0.002336 -0.137927 -0.017320 -0.060329 0.020585 -0.000078 -0.152197 0.019121 -0.472589 -0.002686 -0.005808 -0.007902 -0.007765 0.048895 -0.104554 0.003207 -0.074535 0.001893 -0.125849 0.017087 -0.047228 0.030969 0.003838 -0.143410 -0.015518 -0.472768 -0.008057 -0.007255 0.027731 0.027468 -0.095619 0.212259 -0.004351 0.151691 -0.004229 0.263776 0.000233 0.107556 -0.051554 -0.003760 0.295606 -0.003602 0.945357 0.010742 0.013063 -0.019829 -0.019703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.006652 0.002312 -0.004029 -0.004005 0.007194 -0.003284 -0.010319 -0.002515 0.001239 -0.001402 0.009844 -0.016427 -0.011420 0.001458 0.002403 -0.020621 -0.020767 0.000005 -0.000078 -0.000000 -0.000113 -0.000000 0.000024 -0.000000 -0.000060 0.000007 -0.000001 0.000811 -0.000054 0.002532 -0.000016 -0.000056 0.009642 -0.009770 0.000028 -0.000106 0.000000 -0.000024 0.000006 -0.000006 0.000001 0.000017 -0.000007 0.000000 -0.000062 0.000024 0.000137 -0.000003 -0.000014 -0.019804 0.019894 -0.0 -2.0E-4 1.0 0.7619 0.6477 2.0E-4 -0.6477 0.7619 1.0E-4 -0.0956 0.0411 0.0545 -12.831 5.511 7.32 -4.578 1.967 2.612 -4.28 1.838 2.442 1 C 13 0.8841 -0.4674 1.0E-4 0.4674 0.8841 4.0E-4 -2.0E-4 -3.0E-4 1.0 -0.1089 -0.1033 0.2123 -14.617 -13.866 28.483 -5.216 -4.948 10.164 -4.876 -4.625 9.501 2 C 13 0.0 -0.0 1.0 0.7899 0.6132 -0.0 -0.6132 0.7899 1.0E-4 -0.0044 -0.002 0.0063 -2.321 -1.058 3.38 -0.828 -0.378 1.206 -0.774 -0.353 1.127 3 H 1 0.8096 0.587 5.0E-4 -0.587 0.8096 -2.0E-4 -5.0E-4 -1.0E-4 1.0 -0.0801 -0.0716 0.1517 -10.743 -9.612 20.355 -3.833 -3.43 7.263 -3.584 -3.206 6.79 4 C 13 -0.6961 0.7179 -0.0054 -0.004 0.0037 1.0 0.7179 0.6961 3.0E-4 -0.0051 -0.0042 0.0093 -2.712 -2.256 4.968 -0.968 -0.805 1.773 -0.905 -0.753 1.657 5 H 1 0.9692 0.2465 -1.0E-4 -0.2465 0.9692 0.0 1.0E-4 -0.0 1.0 -0.1388 -0.125 0.2638 -18.621 -16.776 35.396 -6.644 -5.986 12.63 -6.211 -5.596 11.807 6 C 13 0.9637 0.2669 -0.0 0.0 -0.0 1.0 -0.2669 0.9637 0.0 -0.0202 2.0E-4 0.0199 -10.766 0.124 10.641 -3.841 0.044 3.797 -3.591 0.041 3.55 7 H 1 0.9833 0.1823 3.0E-4 -0.1823 0.9833 -2.0E-4 -4.0E-4 1.0E-4 1.0 -0.0608 -0.0468 0.1076 -8.158 -6.275 14.433 -2.911 -2.239 5.15 -2.721 -2.093 4.814 8 C 13 -1.0E-4 1.0E-4 1.0 0.9931 -0.1169 1.0E-4 0.1169 0.9931 -1.0E-4 -0.0516 0.0204 0.0311 -6.918 2.743 4.175 -2.469 0.979 1.49 -2.308 0.915 1.393 9 C 13 3.0E-4 0.0 1.0 0.9521 0.3057 -3.0E-4 -0.3057 0.9521 1.0E-4 -0.0038 -5.0E-4 0.0043 -2.006 -0.282 2.288 -0.716 -0.101 0.816 -0.669 -0.094 0.763 10 H 1 0.8389 -0.5442 -0.0016 0.5442 0.8389 -9.0E-4 0.0018 -1.0E-4 1.0 -0.1586 -0.137 0.2956 -21.28 -18.387 39.668 -7.593 -6.561 14.154 -7.098 -6.133 13.232 11 C 13 0.3704 0.9289 -1.0E-4 0.0019 -6.0E-4 1.0 0.9289 -0.3704 -0.002 -0.0221 -0.0036 0.0257 -11.775 -1.922 13.697 -4.202 -0.686 4.888 -3.928 -0.641 4.569 12 H 1 0.7044 0.7098 -0.0013 0.7098 -0.7044 -0.0012 0.0018 1.0E-4 1.0 -0.4841 -0.4613 0.9454 35.029 33.377 -68.406 12.499 11.91 -24.409 11.684 11.133 -22.818 13 O 17 -0.2462 0.9692 -0.0 0.9692 0.2462 0.0013 -0.0012 -3.0E-4 1.0 -0.0084 -0.0023 0.0107 -1.131 -0.311 1.442 -0.404 -0.111 0.514 -0.377 -0.104 0.481 14 C 13 -0.5965 0.8026 -0.001 0.8026 0.5965 0.0031 -0.0031 -0.001 1.0 -0.009 -0.004 0.0131 -4.541 -2.02 6.561 -1.62 -0.721 2.341 -1.515 -0.674 2.188 15 F 19 -0.1794 0.2726 0.9453 0.9004 0.4325 0.0462 -0.3963 0.8594 -0.3231 -0.0274 -0.0173 0.0447 -13.746 -8.695 22.441 -4.905 -3.103 8.008 -4.585 -2.9 7.486 16 F 19 PT1029.800S Fri Aug 4 00:13:52 2023 -24.86328 -24.85714 -24.85710 -19.19755 -10.54273 -10.30742 -10.28939 -10.28677 -10.27828 -10.27045 -10.26768 -10.26566 -1.41889 -1.33051 -1.32545 -1.08821 -0.94601 -0.86353 -0.83265 -0.78985 -0.71741 -0.70477 -0.68195 -0.67618 -0.64610 -0.61848 -0.56309 -0.56113 -0.55938 -0.53537 -0.52097 -0.51315 -0.50922 -0.49915 -0.48590 -0.47198 -0.46656 -0.46312 -0.42516 -0.41255 -0.40488 -0.32877 -0.32028 -0.29096 -0.15430 0.07080 0.12319 0.18149 0.18871 0.20317 0.20763 0.21093 0.23715 0.24705 0.24788 0.25355 0.25623 0.27784 0.29041 0.30046 0.30491 0.30972 0.32069 0.33490 0.34110 0.36065 0.36270 0.37008 0.38354 0.38933 0.41069 0.41226 0.43671 0.44777 0.48979 0.50075 0.50342 0.54867 0.58760 0.63237 0.65976 0.67303 0.67942 0.69887 0.70656 0.71629 0.73437 0.74448 0.77418 0.80556 0.81010 0.81411 0.81751 0.84768 0.88642 0.90436 0.92982 0.93989 0.94420 0.94816 0.95511 0.96899 1.02562 1.04061 1.06455 1.09952 1.14457 1.18355 1.20476 1.22205 1.23193 1.23823 1.28043 1.29063 1.31516 1.35144 1.35853 1.37349 1.42503 1.45322 1.45758 1.46227 1.51176 1.52136 1.52154 1.55883 1.58425 1.60384 1.60850 1.63860 1.64536 1.65044 1.65353 1.68960 1.69819 1.74061 1.74519 1.76818 1.79261 1.85109 1.87065 1.87251 1.89357 1.91470 1.93109 1.93369 1.95057 1.95874 1.95884 1.99951 2.01386 2.02453 2.02504 2.07530 2.09026 2.09109 2.11299 2.12956 2.15916 2.16612 2.16690 2.18919 2.19107 2.21113 2.23457 2.27392 2.29359 2.31643 2.35403 2.36912 2.41111 2.42491 2.47444 2.49350 2.52316 2.53803 2.54681 2.56229 2.56731 2.57753 2.64010 2.65766 2.68163 2.68909 2.71654 2.72923 2.78097 2.80415 2.82439 2.83935 2.88015 2.88233 2.92708 2.95074 3.01758 3.14175 3.18467 3.22196 3.23555 3.26053 3.33491 3.35234 3.37545 3.39521 3.46109 3.49591 3.59588 3.66341 4.01162 -24.86324 -24.85690 -24.85686 -19.19173 -10.54278 -10.30432 -10.28816 -10.28688 -10.27907 -10.26960 -10.26594 -10.26256 -1.41848 -1.33024 -1.32481 -1.07528 -0.94200 -0.85932 -0.82721 -0.78868 -0.70809 -0.70387 -0.68047 -0.67303 -0.64255 -0.61311 -0.56141 -0.56052 -0.55821 -0.53251 -0.52004 -0.51097 -0.50653 -0.49858 -0.48342 -0.47067 -0.45957 -0.44518 -0.40978 -0.40281 -0.39731 -0.31481 -0.29488 -0.28425 0.05402 0.07521 0.16227 0.18172 0.18952 0.20423 0.21201 0.21282 0.23786 0.24647 0.25294 0.25379 0.26222 0.27867 0.29133 0.30251 0.30669 0.31474 0.32139 0.33607 0.34640 0.36271 0.36620 0.37216 0.38500 0.39073 0.41248 0.41365 0.43929 0.45163 0.49218 0.50454 0.50573 0.55140 0.58980 0.63651 0.66239 0.67627 0.68193 0.70094 0.70891 0.71954 0.73723 0.74813 0.77832 0.80748 0.81399 0.81593 0.82630 0.85599 0.88968 0.90573 0.93155 0.94617 0.94754 0.94852 0.95604 0.97116 1.02841 1.04245 1.06615 1.10130 1.14809 1.18895 1.20589 1.22479 1.23381 1.24066 1.29473 1.29981 1.31681 1.35422 1.36468 1.37626 1.43360 1.45551 1.46007 1.46926 1.51404 1.52338 1.52800 1.56013 1.58472 1.60847 1.61733 1.63981 1.64590 1.65171 1.65504 1.68987 1.69992 1.74245 1.74788 1.77106 1.79480 1.85398 1.87534 1.88108 1.89688 1.91490 1.93213 1.93421 1.95348 1.95945 1.96052 2.00234 2.01645 2.02838 2.03574 2.07838 2.09263 2.09388 2.11615 2.13377 2.15947 2.16648 2.16814 2.19291 2.19407 2.21662 2.23900 2.27544 2.29829 2.31745 2.36012 2.37645 2.41515 2.42706 2.47885 2.49507 2.52524 2.54065 2.54899 2.56707 2.57130 2.57882 2.64155 2.66087 2.68711 2.69016 2.71894 2.73960 2.78341 2.81132 2.83038 2.84268 2.88285 2.88375 2.92912 2.95314 3.01948 3.14372 3.18623 3.22431 3.23630 3.26478 3.33727 3.35303 3.37615 3.39640 3.46296 3.49734 3.59676 3.66603 4.01301 2-A. -2.5434 -7.3185 0.0030 7.7478 -79.9488 -91.2824 -73.3426 -10.7798 0.0040 0.0098 1.5758 -9.7578 8.1820 -10.7798 0.0040 0.0098 -29.5632 -77.7821 -0.0095 -48.6539 -17.0875 0.0053 -16.6668 2.1726 0.0281 0.0120 -1207.6626 -1182.8734 -141.2214 -33.7932 0.0170 -109.1705 0.0729 0.0117 -0.0005 -416.6438 -244.7936 -198.0842 0.0154 0.0202 9.9581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DALTON-N01 MUMA 2023-08-04T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-682.5179648 S2=0.77026 S2-1=0. S2A=0.750271 RMSD=4.978e-09 Dipole=-1.0006381,-2.8793107,0.0011798 Quadrupole=1.171546,-7.2546721,6.0831261,-8.0144948,0.0029416,0.0072692 PG=C01 [X(C8H5F3O1)] 0 0.251648 -1.813976 -0.000036 0 -0.121486 -0.474397 0.000123 0 -0.502794 -2.591579 -0.000192 0 2.208152 0.163543 0.000125 0 2.962312 0.943291 0.000226 0 1.600377 -2.162962 -0.000033 0 1.879495 -3.211182 -0.000084 0 0.86239 0.534981 0.000226 0 2.57914 -1.1757 0.000019 0 3.629426 -1.446911 0.000003 0 0.535656 1.987137 0.000641 0 -0.526864 2.273098 0.002605 0 1.388218 2.856666 -0.000708 0 -1.590925 -0.135515 -0.000056 0 -2.376722 -1.22569 -0.001461 0 -1.949953 0.594032 -1.082918 0 -1.950773 0.591802 1.084051