Gaussian 16 14-Jul-2023 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 16 16 (5D, 7F) def2TZVP UM06 def2TZVP SP #pscrf=(smd,solvent=generic,read) nosymm empiricaldispersion=gd3 m06/def2tzvp 235.0278287999999 0 2 AuxInfo=1/0/N:7,8,12,9,10,11,13,14,15,6;1,2,3,4/E:(2,3)(4,5,6,7,8,9);(2,3,4)/CRV:;1.3/rA:16nC3FFFHOCCFFFCFFFH/rB:s1;s1;s1;;s5;s6;s7;s8;s8;s8;s7;s12;s12;s12;s7;/rC:-.6507,-1.4612,4.0368;.1733,-.8477,4.8528;-.8439,-2.7086,4.4046;-1.7961,-.8139,3.9441;-.7666,.5286,1.9256;.1501,.2156,1.8436;.1589,-.9267,1.049;-.1113,-.5573,-.4052;-.2328,-1.6371,-1.1745;.8481,.2128,-.9152;-1.259,.1261,-.4673;1.5215,-1.5725,1.2423;2.5129,-.7159,1.0121;1.6707,-2.6135,.4235;1.6483,-2.0119,2.4964;-.5982,-1.6766,1.3383; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-175516.inp" -scrdir="/scratch/" mem=120GB nprocshared=24 #p scrf=(smd,solvent=generic,read) nosymm empiricaldispersion=gd3 m06/ 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32203,72=-2,74=-54,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 19 19 19 1 16 12 12 19 19 19 12 19 19 19 1 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 15.9949146 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 0 1 1 1 1 0 0 0 1 1 1 0 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 (Enter /mnt/data/applications/G16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Grimme-D3 -0.0020030920 PCM SMD-Coulomb. Total charges None On-the-fly selection HFIP 16.700000 1.625625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.0278287999999 AuxInfo=1/0/N:7,8,12,9,10,11,13,14,15,6;1,2,3,4/E:(2,3)(4,5,6,7,8,9);(2,3,4)/CRV:;1.3/rA:16nC3FFFHOCCFFFCFFFH/rB:s1;s1;s1;;s5;s6;s7;s8;s8;s8;s7;s12;s12;s12;s7;/rC:-.6507,-1.4612,4.0368;.1733,-.8477,4.8527;-.8439,-2.7086,4.4046;-1.7961,-.8139,3.9441;-.7666,.5286,1.9256;.1501,.2156,1.8436;.1589,-.9267,1.049;-.1113,-.5573,-.4052;-.2328,-1.6371,-1.1745;.8481,.2128,-.9152;-1.259,.1261,-.4673;1.5215,-1.5725,1.2423;2.5129,-.7159,1.0121;1.6707,-2.6135,.4235;1.6483,-2.0119,2.4964;-.5982,-1.6766,1.3383; 0.000000 1.311961 0.000000 1.314729 2.167597 0.000000 1.318915 2.169186 2.169911 0.000000 2.903437 3.368347 4.078095 2.633739 0.000000 2.874576 3.191578 4.012210 3.042987 0.972115 0.000000 3.141303 3.804556 3.929467 3.495136 1.934585 1.391467 0.000000 4.564976 5.273623 5.319668 4.671230 2.653480 2.392205 1.524533 0.000000 5.231017 6.092317 5.713904 5.414987 3.819164 3.562049 2.366940 1.331410 0.000000 5.437873 5.903273 6.300590 5.626557 3.282784 2.845662 2.373080 1.331788 2.158180 0.000000 4.814231 5.594927 5.651887 4.542335 2.476009 2.708149 2.327711 1.337202 2.159231 2.155930 0.000000 3.541164 3.921509 4.109258 4.345266 3.180651 2.332253 1.520213 2.531956 2.987068 2.880157 3.679568 0.000000 4.439883 4.499072 5.171857 5.212821 3.624640 2.672396 2.363698 2.986674 3.628832 2.710755 4.138223 1.330278 0.000000 4.446589 4.997806 4.709721 5.258463 4.250759 3.511732 2.349912 2.844332 2.670268 3.233657 4.108800 1.332753 2.157843 0.000000 2.821639 3.013892 3.215289 3.923661 3.551276 2.762689 2.343269 3.692050 4.141813 4.150679 4.669835 1.334869 2.151771 2.158482 0.000000 2.707602 3.692409 3.244673 2.994907 2.288259 2.096596 1.104174 2.128254 2.539556 3.277126 2.635650 2.124388 3.272326 2.619625 2.549618 0.000000 0.9621975 0.4237276 0.3613068 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= 513 513 513 513 513 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -1127.31806644357 -1127.37111900516 -0.053052561593 -1127.46048116704 -0.089362161872 -1127.46338528112 -0.002904114083 -1127.46411712410 -0.000731842984 -1127.46415497633 -0.000037852231 -1127.46416568368 -0.000010707341 -1127.46416754530 -0.000001861627 -1127.46416764571 -0.000000100405 -1127.46416765280 -0.000000007096 -1127.46416765400 -0.000000001197 -1127.46416765412 -0.000000000124 -1127.46416765 12 0.7518 1.123982624915e+03 -4.920289416077e+03 1.548259096702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16105579216 LenY= 16105312444 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. 0.7518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C F F F H O C C F F F C F F F H 13 19 19 19 1 17 13 13 19 19 19 13 19 19 19 1 0.74019 0.08715 0.09396 0.09252 -0.00020 0.01420 0.00446 0.00002 0.00001 0.00068 0.00002 0.00004 0.00055 0.00007 0.01597 0.00012 832.11358 366.67149 395.34082 389.25527 -0.90252 -8.60953 5.01023 0.02517 0.03780 2.84985 0.08756 0.03980 2.32083 0.31449 67.19343 0.55431 296.91882 130.83751 141.06744 138.89596 -0.32204 -3.07210 1.78777 0.00898 0.01349 1.01690 0.03124 0.01420 0.82813 0.11222 23.97629 0.19779 277.56321 122.30845 131.87150 129.84158 -0.30105 -2.87183 1.67123 0.00840 0.01261 0.95061 0.02921 0.01328 0.77414 0.10490 22.41332 0.18490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.246819 -0.285239 -0.164032 0.018671 -0.004220 -0.029590 -0.002154 -0.002082 -0.001261 -0.002816 -0.001459 0.000814 0.002201 -0.000266 0.039208 -0.010633 -0.506335 -0.296954 -0.305103 -0.300004 0.003803 0.005361 -0.005312 -0.001972 -0.001502 -0.002311 -0.000544 -0.004459 -0.001973 -0.002026 -0.025903 -0.010037 0.753154 0.582193 0.469135 0.281334 0.000417 0.024229 0.007466 0.004054 0.002764 0.005127 0.002003 0.003645 -0.000227 0.002292 -0.013305 0.020670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.006486 -0.038923 0.096000 -0.079691 -0.003325 0.008780 0.006913 0.000147 -0.000019 0.000457 0.000096 -0.000602 0.001924 -0.000665 -0.015769 0.001759 -0.572091 -0.201886 -0.359457 -0.472620 0.000998 -0.009103 -0.007706 -0.000068 -0.000534 -0.001743 0.000993 -0.006323 -0.003595 -0.001858 -0.035682 0.000540 0.014301 0.116552 -0.212994 0.128400 -0.010258 -0.047569 -0.005689 -0.001127 0.000300 -0.002610 -0.001185 0.000018 -0.001456 0.001787 0.008899 0.001230 0.9085 -0.0622 0.4133 0.0609 0.998 0.0163 -0.4135 0.0103 0.9105 -0.5066 -0.5065 1.0131 -67.983 -67.967 135.95 -24.258 -24.252 48.511 -22.677 -22.671 45.348 1 C 13 0.8745 0.4665 0.133 -0.4343 0.8751 -0.2135 -0.216 0.129 0.9678 -0.3367 -0.3061 0.6428 -169.098 -153.719 322.818 -60.339 -54.851 115.189 -56.405 -51.275 107.68 2 F 19 -0.0888 0.9733 0.2115 0.9119 -0.006 0.4104 -0.4007 -0.2293 0.887 -0.3601 -0.3264 0.6866 -180.874 -163.947 344.82 -64.54 -58.5 123.04 -60.333 -54.687 115.02 3 F 19 0.6489 -0.4854 0.5859 0.4728 0.8606 0.1892 -0.5961 0.1542 0.788 -0.3485 -0.3156 0.664 -175.007 -158.478 333.485 -62.447 -56.549 118.996 -58.376 -52.863 111.239 4 F 19 0.3231 0.6483 0.6894 0.9288 -0.0774 -0.3625 -0.1816 0.7574 -0.6272 -0.0088 -0.0043 0.0131 -4.675 -2.312 6.987 -1.668 -0.825 2.493 -1.559 -0.771 2.331 5 H 1 -0.3348 0.755 0.5639 0.933 0.1816 0.3107 -0.1322 -0.6301 0.7652 -0.0341 -0.0309 0.065 2.464 2.237 -4.701 0.879 0.798 -1.678 0.822 0.746 -1.568 6 O 17 -0.6389 0.7687 -0.0301 0.5864 0.5119 0.6278 -0.498 -0.3835 0.7778 -0.0108 -0.0044 0.0152 -1.454 -0.586 2.04 -0.519 -0.209 0.728 -0.485 -0.196 0.681 7 C 13 -0.5802 0.8029 0.1368 0.8144 0.5688 0.1153 -0.0148 -0.1783 0.9839 -0.0023 -0.002 0.0043 -0.305 -0.267 0.572 -0.109 -0.095 0.204 -0.102 -0.089 0.191 8 C 13 -0.0947 0.9922 -0.0812 0.9872 0.1041 0.1211 -0.1286 0.0687 0.9893 -0.0015 -0.0013 0.0029 -0.766 -0.667 1.433 -0.273 -0.238 0.511 -0.256 -0.223 0.478 9 F 19 0.7608 0.5575 0.3323 -0.6194 0.7765 0.1155 -0.1936 -0.2937 0.9361 -0.0032 -0.0031 0.0063 -1.628 -1.539 3.167 -0.581 -0.549 1.13 -0.543 -0.513 1.056 10 F 19 0.8722 -0.3586 -0.3327 0.4401 0.8721 0.2137 0.2135 -0.3328 0.9185 -0.0019 -8.0E-4 0.0027 -0.943 -0.395 1.337 -0.336 -0.141 0.477 -0.314 -0.132 0.446 11 F 19 0.4972 0.7851 0.3692 -0.6011 0.6186 -0.506 -0.6257 0.0296 0.7795 -0.0048 -0.0039 0.0087 -0.648 -0.522 1.17 -0.231 -0.186 0.418 -0.216 -0.174 0.39 12 C 13 0.3725 0.4929 0.7863 -0.5145 0.8148 -0.267 0.7723 0.3051 -0.5571 -0.0028 -0.0027 0.0056 -1.428 -1.361 2.789 -0.51 -0.486 0.995 -0.476 -0.454 0.93 13 F 19 -0.0023 0.9406 -0.3396 0.9027 0.1481 0.4039 -0.4302 0.3056 0.8494 -0.0027 -0.0012 0.0039 -1.341 -0.606 1.947 -0.478 -0.216 0.695 -0.447 -0.202 0.649 14 F 19 0.3523 -0.3656 0.8615 0.3377 0.9082 0.2473 0.8728 -0.2037 -0.4434 -0.0317 -0.0293 0.061 -15.908 -14.736 30.644 -5.676 -5.258 10.935 -5.306 -4.915 10.222 15 F 19 PT4481.600S 2023-07-14T14:36:49.000 -24.82453 -24.82451 -24.82377 -24.82295 -19.25548 -10.50999 -10.50760 -10.49813 -10.34719 -1.38156 -1.37591 -1.37054 -1.29944 -1.29933 -1.28916 -1.28718 -1.28518 -1.28402 -1.10396 -0.83632 -0.75218 -0.74307 -0.70436 -0.65117 -0.64765 -0.64525 -0.64488 -0.64303 -0.63337 -0.62142 -0.60443 -0.57704 -0.55347 -0.51758 -0.51670 -0.51520 -0.51175 -0.50766 -0.50514 -0.48618 -0.48458 -0.47985 -0.47548 -0.46609 -0.46372 -0.45990 -0.45227 -0.44924 -0.44668 -0.44344 -0.39486 -0.34464 -0.27562 0.03285 0.06383 0.10298 0.11396 0.12260 0.12774 0.13634 0.15429 0.16465 0.16996 0.17632 0.21489 0.22275 0.22919 0.24374 0.24408 0.24676 0.25027 0.25357 0.25754 0.26911 0.28852 0.29476 0.29987 0.31469 0.31972 0.34135 0.36413 0.37379 0.41961 0.42703 0.43613 0.45200 0.45835 0.46519 0.47713 0.47892 0.50055 0.50771 0.52814 0.54232 0.54575 0.56276 0.58565 0.61966 0.64428 0.67218 0.67761 0.68066 0.68965 0.69214 0.69882 0.70746 0.71266 0.73024 0.73750 0.74692 0.76229 0.77671 0.78135 0.78781 0.81066 0.81915 0.82647 0.84684 0.85566 0.86082 0.86660 0.88263 0.88636 0.90306 0.91052 0.92109 0.93548 0.94517 0.96604 0.96748 0.98038 1.00286 1.01518 1.05753 1.08370 1.08804 1.11125 1.12515 1.13588 1.16354 1.19929 1.22782 1.27716 1.28484 1.31209 1.37702 1.38410 1.44359 1.49619 1.52721 1.55836 1.57630 1.62171 1.64429 1.65356 1.67159 1.69838 1.71652 1.75286 1.79089 1.84196 1.86486 1.87702 1.87915 1.89612 1.90472 1.91173 1.91191 1.92180 1.93317 1.95248 1.95535 1.96735 1.98152 1.99710 2.02988 2.10185 2.11646 2.11801 2.12639 2.14674 2.15260 2.16312 2.19036 2.21125 2.23647 2.25008 2.26811 2.27563 2.28648 2.30739 2.31874 2.32327 2.33472 2.34291 2.36374 2.37665 2.39699 2.42655 2.44968 2.47644 2.49332 2.50459 2.51616 2.53004 2.54963 2.55621 2.57948 2.58462 2.60079 2.60273 2.62690 2.64564 2.66150 2.70040 2.76711 2.77434 2.79538 2.84872 2.88694 2.89472 2.93663 2.93914 2.95054 2.97956 2.98574 3.00254 3.02364 3.03979 3.05927 3.07574 3.08225 3.09966 3.10375 3.11485 3.11879 3.13047 3.14656 3.15496 3.16453 3.17266 3.18445 3.19910 3.22080 3.22212 3.24492 3.25679 3.25953 3.27405 3.29254 3.31086 3.33065 3.36591 3.45842 3.47661 3.49711 3.50870 3.53923 3.55933 3.57269 3.59521 3.68617 3.69880 3.73175 3.73321 3.74979 3.76566 3.77894 3.79791 3.80921 3.83179 3.85632 3.86527 3.87564 3.89445 3.91077 3.92589 3.93186 3.94090 3.95722 3.96785 3.98068 4.00168 4.00221 4.01607 4.02367 4.04494 4.06180 4.08375 4.11563 4.16626 4.18016 4.18718 4.28053 4.32338 4.45047 4.68652 4.72341 4.80468 4.95574 5.03054 5.10197 5.10620 5.20771 5.26977 5.28979 5.32660 5.38892 5.43216 5.53540 5.75660 5.79443 5.89571 6.24864 6.51096 6.74213 6.80186 6.80613 6.81256 6.81333 6.83457 6.83576 6.84147 6.84299 6.84409 6.84493 6.84579 6.85118 6.85251 6.85475 6.85511 6.85654 6.85720 6.85770 6.85919 6.86272 6.86562 6.86629 6.87002 6.87136 6.87379 6.88150 6.88821 6.89306 6.94690 6.96795 6.98179 6.98665 6.99615 6.99884 7.00084 7.01247 7.01352 7.02153 7.05951 7.06039 7.07022 7.07533 7.08115 7.09259 7.13419 7.13575 7.14460 7.17452 7.29737 7.30276 7.36633 7.38140 7.39037 7.39081 7.40351 7.40588 7.41888 7.55252 7.55460 7.59271 7.59354 7.60972 7.62849 7.64958 7.65790 7.66285 8.32067 8.32235 8.34842 8.35123 8.35475 8.36864 8.38142 8.38508 8.38839 8.45700 8.46223 8.46641 8.52194 8.53722 8.54330 8.55227 8.60505 8.61782 8.74505 8.76357 8.78185 8.80547 8.81471 8.82368 8.84834 8.85036 8.85203 8.86851 8.93119 8.96274 8.97273 8.98658 8.99298 8.99854 9.00524 9.03863 9.04151 9.04436 9.05144 9.06117 9.08460 9.16679 9.17327 9.17696 9.18645 22.57710 22.67711 22.79580 22.81922 44.00654 56.97624 57.02432 57.06630 57.14555 57.14808 57.20606 57.23495 57.27584 57.30265 -24.83406 -24.83344 -24.83274 -24.82526 -24.82506 -24.82451 -24.82426 -24.82375 -24.82294 -19.25511 -10.50999 -10.50760 -10.48183 -10.34707 -1.37585 -1.37187 -1.37042 -1.29167 -1.29143 -1.28912 -1.28701 -1.28505 -1.28391 -1.10338 -0.83615 -0.75213 -0.72554 -0.70414 -0.65107 -0.64696 -0.64296 -0.63398 -0.63368 -0.63330 -0.62037 -0.57794 -0.57091 -0.55176 -0.51558 -0.51202 -0.50855 -0.50795 -0.50726 -0.50496 -0.48169 -0.47829 -0.47677 -0.47398 -0.46571 -0.46354 -0.45534 -0.45214 -0.44901 -0.44644 -0.44307 -0.39436 -0.34384 -0.07627 0.03465 0.06170 0.10338 0.11421 0.12375 0.12784 0.13584 0.15438 0.16588 0.17697 0.18499 0.21554 0.22235 0.22888 0.24424 0.24636 0.25124 0.25344 0.25593 0.26649 0.28086 0.29275 0.29711 0.30490 0.31444 0.31936 0.33952 0.36315 0.37482 0.41884 0.42528 0.43460 0.45104 0.45748 0.46417 0.47340 0.47752 0.49983 0.50710 0.52552 0.54076 0.54495 0.56239 0.58407 0.61926 0.64377 0.67110 0.67593 0.67886 0.68382 0.68885 0.69783 0.70665 0.71162 0.72978 0.73746 0.74655 0.76209 0.77600 0.77948 0.78724 0.81037 0.81914 0.82708 0.84461 0.85378 0.85938 0.86655 0.88162 0.88519 0.90446 0.91001 0.92060 0.93496 0.94433 0.96588 0.96697 0.98001 1.00359 1.01238 1.05825 1.08194 1.08833 1.10765 1.12564 1.13412 1.16144 1.19609 1.22305 1.27682 1.28802 1.31245 1.37713 1.39783 1.44208 1.49818 1.52746 1.56063 1.57942 1.62327 1.64817 1.65752 1.67129 1.69765 1.71555 1.75280 1.78922 1.84157 1.87196 1.87732 1.88399 1.89827 1.90497 1.91253 1.91337 1.92263 1.93327 1.95265 1.95480 1.96653 1.98109 1.99662 2.02913 2.10205 2.11581 2.11791 2.12620 2.14416 2.15057 2.16176 2.18958 2.21040 2.23538 2.24883 2.26739 2.27693 2.28657 2.30844 2.32005 2.32861 2.34245 2.35597 2.37220 2.37905 2.39781 2.42657 2.44991 2.48487 2.49450 2.50399 2.51534 2.53019 2.54903 2.55531 2.57457 2.58247 2.59938 2.60070 2.62552 2.64531 2.66056 2.69937 2.76723 2.77380 2.79485 2.85028 2.89186 2.89683 2.93811 2.94973 2.95462 2.99376 2.99545 3.01446 3.02618 3.04174 3.06092 3.08239 3.09872 3.10657 3.11543 3.12220 3.12996 3.14111 3.15765 3.16169 3.18006 3.18262 3.18477 3.20284 3.22444 3.22584 3.24551 3.26874 3.27912 3.28524 3.29393 3.31072 3.32995 3.36524 3.45761 3.47564 3.49623 3.50765 3.53893 3.55910 3.59094 3.60391 3.68605 3.69822 3.73201 3.73506 3.75049 3.76641 3.78115 3.80837 3.81965 3.84730 3.86444 3.86715 3.87563 3.89450 3.91162 3.92560 3.93186 3.94347 3.95829 3.96991 3.98439 4.00136 4.00258 4.01958 4.02434 4.04358 4.06147 4.08213 4.11532 4.16566 4.17979 4.18526 4.27910 4.32202 4.44919 4.68479 4.72205 4.80142 4.95558 5.02969 5.09754 5.10084 5.20764 5.26937 5.28977 5.32642 5.38901 5.43189 5.53534 5.75708 5.79483 5.89607 6.24952 6.51280 6.74310 6.80527 6.80736 6.81262 6.81349 6.83785 6.83921 6.84709 6.84840 6.84945 6.85088 6.85109 6.85173 6.85297 6.85505 6.85660 6.85694 6.85774 6.85912 6.86123 6.86286 6.86572 6.86650 6.87012 6.87150 6.87385 6.88170 6.88836 6.89361 6.95059 6.96888 6.98191 6.98677 6.99837 7.00405 7.00731 7.01294 7.01390 7.02168 7.06085 7.06183 7.07030 7.07535 7.08124 7.09267 7.13443 7.14072 7.14465 7.17470 7.30387 7.30910 7.36636 7.38144 7.39039 7.39083 7.40355 7.40593 7.42209 7.55260 7.55464 7.59338 7.59420 7.60973 7.62851 7.64961 7.65787 7.67429 8.33168 8.33337 8.34861 8.35143 8.36404 8.36937 8.38168 8.38561 8.38861 8.46789 8.47290 8.47674 8.52225 8.53732 8.54377 8.55268 8.60536 8.61795 8.74521 8.76376 8.78905 8.81702 8.82215 8.82833 8.84896 8.85113 8.86444 8.86924 8.93143 8.96315 8.97787 8.98724 8.99749 9.00239 9.00569 9.04102 9.04408 9.04705 9.05193 9.06125 9.08618 9.16679 9.17329 9.17731 9.18670 22.57754 22.67915 22.79576 22.81914 44.00667 56.97837 57.02639 57.06828 57.14559 57.14828 57.20612 57.23508 57.27586 57.30266 -2.8746 -0.1618 0.6930 2.9614 -75.3749 -74.0883 -76.9373 1.1372 -4.9405 0.0796 0.0919 1.3785 -1.4705 1.1372 -4.9405 0.0796 -60.5850 244.1072 -364.7561 -24.1476 81.3678 -117.7022 -29.2734 85.9717 -116.8127 0.4881 -690.0001 -950.5307 -2872.6037 107.4414 40.7116 114.5693 513.4552 11.6494 523.3605 -270.5323 -589.3537 -643.5154 170.5616 10.5093 35.1004 GINC-KIMIK2193 JXIE 2023-07-14T00:00:00.000 0 Title Card Required 0 2 Version=AM64L-G16RevA.03 HF=-1127.4641677 S2=0.751802 S2-1=0. S2A=0.750002 RMSD=7.805e-09 Dipole=-1.1309589,-0.0636374,0.2726339 Quadrupole=0.0683567,1.0249115,-1.0932682,0.8454467,-3.6731556,0.0591755 PG=C01 [X(C4H2F9O1)] 0 -0.650702 -1.46122 4.03679 0 0.173313 -0.847664 4.852749 0 -0.843901 -2.708565 4.404644 0 -1.796097 -0.813906 3.944095 0 -0.76658 0.528584 1.925582 0 0.15011 0.215594 1.843577 0 0.158876 -0.926691 1.049041 0 -0.111343 -0.55732 -0.405176 0 -0.232766 -1.637132 -1.174536 0 0.848087 0.212792 -0.915157 0 -1.259039 0.126082 -0.467344 0 1.521459 -1.572497 1.242299 0 2.512866 -0.715905 1.012075 0 1.670717 -2.613458 0.423548 0 1.648335 -2.011875 2.496382 0 -0.598205 -1.676604 1.338279