Gaussian 16 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 C1[X(C7H3F6N)] UwB97XD Gen SP #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 212.07201919999994 -1 2 AuxInfo=1/0/N:1;4;6;7;8;10;11;12;13;14;15;16;17;3;2;5;9/rA:17nC0H0N0C0H0C0C0C0H0C0C0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;/rC:1.2001,1.7766,-.006;2.1513,2.2942,-.0088;0,-.3038,0;0,2.4783,0;0,3.5624,0;1.1344,.3885,-.0082;-1.1344,.3885,.0082;-1.2001,1.7766,.006;-2.1512,2.2942,.0089;2.3798,-.4716,-.0018;-2.3798,-.4716,.0018;3.5033,.2537,-.1284;2.4872,-1.1742,1.145;2.3693,-1.3693,-1.0055;-2.4872,-1.1742,-1.145;-3.5033,.2537,.1284;-2.3693,-1.3693,1.0055; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-3537349.inp" -scrdir="/home/shared/scratch/" chk=py-CF3-CF3b.chk nprocshared=20 mem=40GB #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 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=-5/1,2,3 4//1 5/5=2,38=5,53=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 1 14 12 1 12 12 12 1 12 12 19 19 19 19 19 19 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 1 2 0 1 0 0 0 1 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 (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= 239 RedAO= T EigKep= 7.34D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 (5D, 7F) 2 5 9 6-31g(d,p) 1 4 6 7 8 10 11 6-31g(d,p) 12 13 14 15 16 17 6-31+g(d,p) 3 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 -0.0085342507 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 0 212.07201919999994 AuxInfo=1/0/N:1;4;6;7;8;10;11;12;13;14;15;16;17;3;2;5;9/rA:17nC0H0N0C0H0C0C0C0H0C0C0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;/rC:1.2001,1.7766,-.006;2.1512,2.2942,-.0088;0,-.3038,0;0,2.4784,0;0,3.5624,0;1.1344,.3885,-.0082;-1.1344,.3885,.0082;-1.2001,1.7766,.006;-2.1512,2.2942,.0089;2.3798,-.4716,-.0018;-2.3798,-.4716,.0018;3.5033,.2537,-.1284;2.4872,-1.1742,1.145;2.3693,-1.3693,-1.0055;-2.4872,-1.1742,-1.145;-3.5033,.2537,.1284;-2.3693,-1.3693,1.0055; 0.000000 1.082870 0.000000 2.401770 3.373105 0.000000 1.390230 2.159125 2.782187 0.000000 2.151589 2.497238 3.866219 1.084032 0.000000 1.389629 2.160018 1.329009 2.377868 3.370501 0.000000 2.716035 3.798342 1.329020 2.377875 3.370498 2.268842 0.000000 2.400245 3.391125 2.401764 1.390242 2.151589 2.716023 1.389617 0.000000 3.391116 4.302519 3.373104 2.159125 2.497217 3.798329 2.160012 1.082868 0.000000 2.538893 2.775249 2.385671 3.790176 4.683619 1.513544 3.617906 4.227278 5.308470 0.000000 4.227289 5.308482 2.385684 3.790184 4.683611 3.617906 1.513543 2.538884 2.775248 4.759544 0.000000 2.763880 2.450768 3.549696 4.151966 4.820510 2.375788 4.641661 4.945643 6.013029 1.343255 5.929034 0.000000 3.418849 3.670707 2.873139 4.564901 5.471052 2.366881 4.104954 4.858078 5.902206 1.349198 5.048609 2.166274 0.000000 3.501847 3.802957 2.785640 4.629167 5.562947 2.368477 4.048877 4.864202 5.906415 1.346665 4.937016 2.165484 2.162589 0.000000 4.858085 5.902214 2.873126 4.564907 5.471047 4.104942 2.366874 3.418846 3.670723 5.048591 1.349191 6.241677 5.476277 4.862434 0.000000 4.945642 6.013031 3.549712 4.151960 4.820481 4.641659 2.375784 2.763861 2.450748 5.929036 1.343265 7.011301 6.241703 6.197351 2.166281 0.000000 4.864230 5.906441 2.785693 4.629177 5.562942 4.048908 2.368487 3.501831 3.802932 4.937057 1.346667 6.197388 4.862493 5.147694 2.162590 2.165484 0.000000 C7H3F6N(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.07201919999994 AuxInfo=1/0/N:1;4;6;7;8;10;11;12;13;14;15;16;17;3;2;5;9/rA:17nC0H0N0C0H0C0C0C0H0C0C0F0F0F0F0F0F0/rB:;;;;;;;;;;;;;;;;/rC:1.2001,1.7766,-.006;2.1512,2.2942,-.0088;0,-.3038,0;0,2.4784,0;0,3.5624,0;1.1344,.3885,-.0082;-1.1344,.3885,.0082;-1.2001,1.7766,.006;-2.1512,2.2942,.0089;2.3798,-.4716,-.0018;-2.3798,-.4716,.0018;3.5033,.2537,-.1284;2.4872,-1.1742,1.145;2.3693,-1.3693,-1.0055;-2.4872,-1.1742,-1.145;-3.5033,.2537,.1284;-2.3693,-1.3693,1.0055; 1.2720238 0.4162032 0.3524661 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= 252 252 252 252 252 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -921.621866852104 -921.925087835519 -0.303220983415 -922.206593518639 -0.281505683120 -922.210613646086 -0.004020127446 -922.211896893622 -0.001283247536 -922.212024227885 -0.000127334263 -922.212082730090 -0.000058502205 -922.212098595134 -0.000015865044 -922.212108601954 -0.000010006820 -922.212110626747 -0.000002024793 -922.212111586480 -0.000000959733 -922.212111686642 -0.000000100162 -922.212111692554 -0.000000005911 -922.212111694213 -0.000000001660 -922.212111694512 -0.000000000298 -922.212111694572 -0.000000000060 -922.212111694563 0.000000000009 -922.212111694590 -0.000000000027 -922.212111695 18 0.7657 9.174799160978e+02 -4.110828705628e+03 1.314586053247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368573129 LenY= 5368508679 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. 0.7657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H N C H C C C H C C F F F F F F 13 1 14 13 1 13 13 13 1 13 13 19 19 19 19 19 19 -0.01834 0.00031 0.07826 0.05363 -0.00716 0.01024 0.01024 -0.01834 0.00031 -0.00639 -0.00639 0.00091 0.01048 0.00678 0.01048 0.00091 0.00679 -20.61357 1.39649 25.28711 60.28942 -31.98254 11.51400 11.51288 -20.61330 1.39649 -7.18232 -7.18219 3.84346 44.09833 28.54666 44.08961 3.84257 28.54920 -7.35543 0.49830 9.02307 21.51276 -11.41217 4.10848 4.10808 -7.35534 0.49830 -2.56283 -2.56278 1.37144 15.73538 10.18616 15.73227 1.37112 10.18707 -6.87595 0.46582 8.43487 20.11038 -10.66823 3.84066 3.84028 -6.87586 0.46582 -2.39576 -2.39572 1.28204 14.70962 9.52214 14.70671 1.28174 9.52299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.017620 0.002291 -0.459615 -0.235386 -0.034708 -0.076138 -0.076133 0.017618 0.002291 -0.002931 -0.002931 -0.009651 -0.020840 -0.017918 -0.020838 -0.009652 -0.017918 0.024455 0.003127 -0.450307 -0.216023 0.033194 -0.088232 -0.088227 0.024455 0.003126 -0.010174 -0.010173 -0.014371 0.037148 0.035850 0.037144 -0.014370 0.035850 -0.042075 -0.005417 0.909923 0.451409 0.001513 0.164369 0.164361 -0.042073 -0.005417 0.013105 0.013104 0.024023 -0.016307 -0.017933 -0.016306 0.024022 -0.017932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.005723 0.001927 0.000000 0.000000 -0.000001 0.011122 -0.011122 0.005723 -0.001926 -0.002940 0.002939 -0.000066 -0.014052 -0.004834 0.014048 0.000066 0.004837 -0.000544 0.000005 0.003913 0.001856 0.000090 0.000195 0.000196 -0.000545 0.000005 0.000008 0.000009 0.007717 0.006459 -0.001979 0.006457 0.007714 -0.001979 0.000095 0.000018 -0.000013 0.000005 -0.000000 -0.000414 0.000410 -0.000093 -0.000017 0.001060 -0.001060 0.000540 -0.025869 0.014284 0.025864 -0.000540 -0.014286 0.0091 -7.0E-4 1.0 0.8696 0.4938 -0.0076 -0.4937 0.8696 0.005 -0.0421 0.0144 0.0277 -5.647 1.929 3.718 -2.015 0.688 1.327 -1.884 0.643 1.24 1 C 13 -1.0E-4 -0.002 1.0 0.7785 -0.6277 -0.0012 0.6277 0.7785 0.0016 -0.0054 7.0E-4 0.0047 -2.89 0.393 2.497 -1.031 0.14 0.891 -0.964 0.131 0.833 2 H 1 1.0 -0.0 -0.0029 0.0 1.0 0.0 0.0029 -0.0 1.0 -0.4596 -0.4503 0.9099 -17.727 -17.367 35.094 -6.325 -6.197 12.522 -5.913 -5.793 11.706 3 N 14 1.0 -0.0 -0.0027 0.0 1.0 -0.0 0.0027 0.0 1.0 -0.2354 -0.216 0.4514 -31.587 -28.988 60.575 -11.271 -10.344 21.615 -10.536 -9.669 20.206 4 C 13 1.0 0.0 -0.0025 0.0025 0.0 1.0 -0.0 1.0 -0.0 -0.0347 0.0015 0.0332 -18.519 0.808 17.711 -6.608 0.288 6.32 -6.177 0.269 5.908 5 H 1 -0.5111 0.8595 0.0018 0.8595 0.5111 2.0E-4 7.0E-4 -0.0016 1.0 -0.0948 -0.0695 0.1644 -12.727 -9.33 22.057 -4.541 -3.329 7.87 -4.245 -3.112 7.357 6 C 13 0.511 0.8596 -0.0017 0.8596 -0.511 2.0E-4 7.0E-4 0.0016 1.0 -0.0948 -0.0695 0.1644 -12.727 -9.329 22.056 -4.541 -3.329 7.87 -4.245 -3.112 7.357 7 C 13 0.0091 6.0E-4 1.0 0.8696 -0.4937 -0.0076 0.4937 0.8696 -0.005 -0.0421 0.0144 0.0277 -5.646 1.929 3.718 -2.015 0.688 1.327 -1.883 0.643 1.24 8 C 13 -1.0E-4 0.002 1.0 0.7784 0.6277 -0.0012 -0.6277 0.7784 -0.0016 -0.0054 7.0E-4 0.0047 -2.89 0.394 2.497 -1.031 0.14 0.891 -0.964 0.131 0.833 9 H 1 0.3327 0.9422 -0.0411 0.943 -0.332 0.023 -0.008 0.0464 0.9989 -0.0113 -0.0019 0.0132 -1.511 -0.254 1.765 -0.539 -0.091 0.63 -0.504 -0.085 0.589 10 C 13 -0.3326 0.9422 0.0411 0.943 0.332 0.0229 -0.0079 -0.0464 0.9989 -0.0113 -0.0019 0.0132 -1.511 -0.254 1.765 -0.539 -0.091 0.63 -0.504 -0.085 0.589 11 C 13 0.0547 0.9982 -0.025 0.9755 -0.0587 -0.2121 0.2131 0.0128 0.9769 -0.0144 -0.0113 0.0257 -7.226 -5.688 12.914 -2.579 -2.029 4.608 -2.41 -1.897 4.308 12 F 19 -0.2386 0.318 0.9176 0.948 0.281 0.1491 -0.2104 0.9055 -0.3685 -0.027 -0.024 0.0509 -13.536 -12.048 25.584 -4.83 -4.299 9.129 -4.515 -4.019 8.534 13 F 19 0.2216 -0.2175 0.9506 0.9711 0.1383 -0.1947 -0.0891 0.9662 0.2418 -0.0217 -0.0182 0.0399 -10.879 -9.145 20.024 -3.882 -3.263 7.145 -3.629 -3.051 6.679 14 F 19 -0.2385 -0.318 0.9176 0.9481 -0.281 0.1491 0.2104 0.9055 0.3685 -0.0269 -0.024 0.0509 -13.534 -12.046 25.58 -4.829 -4.298 9.128 -4.515 -4.018 8.533 15 F 19 -0.0547 0.9982 0.025 0.9755 0.0588 -0.212 0.2131 -0.0128 0.977 -0.0144 -0.0113 0.0257 -7.226 -5.687 12.913 -2.578 -2.029 4.608 -2.41 -1.897 4.307 16 F 19 PT1017.300S 2024-04-18T10:28:59.000 -24.86190 -24.86189 -24.85760 -24.85760 -24.85694 -24.85694 -14.39616 -10.53708 -10.53707 -10.30874 -10.30873 -10.28190 -10.28190 -10.25462 -1.41876 -1.41874 -1.33061 -1.33059 -1.32647 -1.32646 -1.03044 -0.88416 -0.87609 -0.81720 -0.78537 -0.72363 -0.72123 -0.68347 -0.68249 -0.68191 -0.68186 -0.65121 -0.61277 -0.56705 -0.56139 -0.56082 -0.55927 -0.55366 -0.54183 -0.52464 -0.51975 -0.51887 -0.51221 -0.50171 -0.49867 -0.49856 -0.47103 -0.46631 -0.44716 -0.42287 -0.35795 -0.33674 -0.32911 -0.14350 0.06492 0.14871 0.17504 0.17589 0.17729 0.19296 0.19569 0.21048 0.21318 0.23513 0.24185 0.26163 0.27606 0.28062 0.28080 0.29228 0.29305 0.30118 0.30387 0.30447 0.31265 0.33582 0.33947 0.34197 0.34369 0.36347 0.37085 0.37411 0.38127 0.38269 0.38908 0.39519 0.40446 0.42088 0.42464 0.43491 0.43554 0.48343 0.50150 0.51549 0.52113 0.52505 0.52874 0.54515 0.55337 0.62445 0.67849 0.69818 0.72243 0.72545 0.72873 0.76821 0.80600 0.80780 0.83084 0.84580 0.85282 0.86398 0.88904 0.89308 0.90207 0.91729 0.91774 0.95413 0.96489 0.99038 1.00992 1.04035 1.07553 1.13947 1.15842 1.16397 1.22845 1.24622 1.25446 1.25983 1.28995 1.31832 1.34998 1.37588 1.43046 1.46959 1.49409 1.50813 1.51383 1.53492 1.57211 1.58972 1.59838 1.60215 1.60718 1.62080 1.62782 1.63330 1.64554 1.65584 1.66707 1.67385 1.67834 1.68013 1.69828 1.70117 1.70464 1.73604 1.74154 1.77037 1.77136 1.78011 1.78740 1.81607 1.88581 1.89173 1.89996 1.91413 1.92526 1.93293 1.93511 1.93745 1.94974 1.95525 1.96654 1.96688 1.99333 2.01759 2.01997 2.09622 2.10268 2.10357 2.12361 2.13290 2.14409 2.15506 2.15849 2.16322 2.16873 2.16929 2.17454 2.17900 2.21907 2.24808 2.24981 2.28071 2.29111 2.31195 2.31968 2.36476 2.40399 2.41933 2.44037 2.49315 2.50579 2.50961 2.54104 2.55409 2.58567 2.62101 2.63000 2.64205 2.68137 2.73215 2.73574 2.77563 2.78227 2.79190 2.85798 2.88735 2.89998 2.91733 2.93748 2.98450 2.99954 3.08028 3.16803 3.23992 3.25077 3.25488 3.25874 3.35226 3.36552 3.39097 3.44507 3.46537 3.49737 3.54620 3.97246 -24.86180 -24.86180 -24.85741 -24.85741 -24.85669 -24.85669 -14.38874 -10.53710 -10.53709 -10.30702 -10.30701 -10.28267 -10.28267 -10.24945 -1.41832 -1.41830 -1.33028 -1.33027 -1.32585 -1.32584 -1.01840 -0.87901 -0.86704 -0.81412 -0.78452 -0.72016 -0.71718 -0.68278 -0.68158 -0.68089 -0.68053 -0.64361 -0.61047 -0.56551 -0.56037 -0.55978 -0.55869 -0.55282 -0.53870 -0.52235 -0.51921 -0.51848 -0.51076 -0.49832 -0.49809 -0.49779 -0.46537 -0.44972 -0.44228 -0.41996 -0.31862 -0.31833 -0.31819 0.06713 0.08264 0.14919 0.17585 0.17775 0.17798 0.19635 0.21066 0.21564 0.21741 0.23666 0.24224 0.26234 0.27682 0.28330 0.28697 0.29249 0.29392 0.30335 0.30525 0.30681 0.31390 0.33660 0.34010 0.34402 0.35002 0.36636 0.37314 0.37740 0.38169 0.38283 0.38946 0.39765 0.40732 0.42188 0.42540 0.43670 0.43685 0.48451 0.50364 0.51674 0.52431 0.52634 0.52951 0.54653 0.55677 0.62726 0.68122 0.70678 0.72691 0.72798 0.72976 0.78116 0.80853 0.80982 0.83385 0.84729 0.85888 0.86567 0.89060 0.89649 0.90619 0.91967 0.92350 0.95713 0.96475 0.99262 1.01222 1.04359 1.09924 1.14541 1.15983 1.16889 1.23109 1.24910 1.25633 1.26252 1.29234 1.32011 1.35078 1.38773 1.43517 1.48174 1.49571 1.50916 1.52013 1.53676 1.58176 1.59017 1.59875 1.60450 1.60815 1.62171 1.62816 1.63372 1.64601 1.65721 1.66814 1.67461 1.67873 1.68054 1.69853 1.70202 1.70566 1.73757 1.74252 1.77257 1.77671 1.78154 1.79300 1.81741 1.88740 1.89742 1.90122 1.91455 1.92578 1.93325 1.93772 1.93907 1.94999 1.95565 1.96725 1.96775 1.99410 2.02359 2.02414 2.10228 2.10909 2.10933 2.12415 2.13396 2.14802 2.15539 2.15876 2.16382 2.16973 2.17160 2.17529 2.18005 2.21948 2.25124 2.25195 2.28906 2.29852 2.31510 2.32168 2.36650 2.41809 2.42499 2.44103 2.49640 2.50733 2.51308 2.54179 2.55911 2.59148 2.62570 2.63340 2.64213 2.68354 2.73462 2.73753 2.78193 2.78685 2.79887 2.85914 2.89058 2.90505 2.91847 2.93911 2.98581 3.00577 3.08560 3.16987 3.24075 3.25220 3.25664 3.26069 3.35333 3.36603 3.39361 3.44754 3.46931 3.49896 3.54601 3.97494 2-A. -0.0000 3.0838 -0.0000 3.0838 -95.6379 -83.1611 -82.9706 0.0002 -0.1100 0.0001 -8.3814 4.0955 4.2859 0.0002 -0.1100 0.0001 0.0009 -23.0595 -0.0002 -0.0004 6.0607 -0.0005 -0.0003 -10.5575 0.0000 0.5945 -2336.3875 -779.1954 -215.4709 0.0017 1.7137 -0.0004 -0.0001 -2.5311 0.0002 -488.5165 -412.2444 -185.3364 0.0011 1.0728 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N02 MUMA 2024-04-18T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-922.2121117 S2=0.76572 S2-1=0. S2A=0.750149 RMSD=4.391e-09 Dipole=-0.0000151,1.2132778,-0.0000136 Quadrupole=-6.2313576,3.0448908,3.1864668,0.0001314,-0.0817916,0.0000569 PG=C01 [X(C7H3F6N1)] 0 1.200109 1.776605 -0.005959 0 2.151246 2.294231 -0.008842 0 0.000008 -0.303833 -0.000011 0 0.000004 2.478354 -0.000003 0 -0.00001 3.562386 -0.000009 0 1.134392 0.388533 -0.008177 0 -1.134391 0.388529 0.008177 0 -1.200106 1.77659 0.005966 0 -2.151237 2.294224 0.008862 0 2.379773 -0.471584 -0.001762 0 -2.37977 -0.471589 0.001759 0 3.5033 0.253663 -0.128402 0 2.487235 -1.17416 1.145049 0 2.369299 -1.369325 -1.005484 0 -2.487213 -1.174184 -1.145033 0 -3.503298 0.253681 0.128367 0 -2.369336 -1.369302 1.005509