Gaussian 16 29-Nov-2023 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 14 14 37 38 315 (5D, 7F) def2TZVPP 36 C1[X(C4H8BrO)] UB3LYP def2TZVPP SP #P B3LYP/Def2TZVPP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 143.9462 0 2 AuxInfo=1/0/N:3,4,2,5,1;14/E:(1,2)(3,4);/rA:14nOCCCCHHHHHHHHBr0/rB:s1;s2;s3;s1s4;s2;s3;s3;s4;s4;s5;s5;s2;;/rC:.0406,-1.2419,-.1854;1.1541,-.455,.0247;.7609,.9928,-.2258;-.6941,.9842,.2679;-1.1609,-.426,-.1058;1.454,-.536,1.1634;.8182,1.2032,-1.3012;1.4014,1.6992,.3064;-1.312,1.7563,-.1963;-.7217,1.1206,1.3534;-1.6311,-.468,-1.095;-1.8313,-.8877,.6243;2.0173,-.867,-.5073;1.9354,-.332,3.0626; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-130788.inp" -scrdir="/scratch/" mem=100GB nprocshared=24 #P B3LYP/Def2TZVPP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=32201,72=20,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 opt of Geom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 12 12 12 12 1 1 1 1 1 1 1 1 79 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 0 1 1 1 1 1 1 1 1 3 -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 355 A 315 A 505 355 387.0131132470 14 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=141 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 Grimme-D3(BJ) -0.0199699142 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9462 AuxInfo=1/0/N:3,4,2,5,1;14/E:(1,2)(3,4);/rA:14nOCCCCHHHHHHHHBr0/rB:s1;s2;s3;s1s4;s2;s3;s3;s4;s4;s5;s5;s2;;/rC:.0406,-1.2419,-.1854;1.1541,-.455,.0247;.7609,.9928,-.2258;-.6941,.9842,.2679;-1.1609,-.426,-.1059;1.454,-.536,1.1633;.8182,1.2032,-1.3012;1.4014,1.6992,.3064;-1.312,1.7563,-.1963;-.7217,1.1206,1.3534;-1.6311,-.468,-1.095;-1.8313,-.8877,.6243;2.0173,-.867,-.5073;1.9354,-.332,3.0626; 0.000000 1.379554 0.000000 2.348244 1.520936 0.000000 2.387696 2.355017 1.536474 0.000000 1.454617 2.318864 2.391786 1.531764 0.000000 2.077249 1.180284 2.178799 2.779753 2.908718 0.000000 2.797917 2.149496 1.097311 2.190218 2.828460 3.082704 0.000000 3.277769 2.186552 1.092015 2.214409 3.354366 2.394434 1.780576 0.000000 3.289281 3.319662 2.209242 1.092449 2.189410 3.841088 2.462619 2.760120 0.000000 2.920746 2.786839 2.169851 1.094389 2.171237 2.741167 3.070024 2.436882 1.775996 0.000000 2.054569 3.001883 2.934477 2.201017 1.096044 3.823963 2.972332 3.982057 2.420149 3.057029 0.000000 2.070103 3.075572 3.313312 2.219051 1.093462 3.347691 3.885772 4.152466 2.816699 2.407459 1.781097 0.000000 2.037462 1.094510 2.261979 3.373359 3.233686 1.793910 2.520679 2.761712 4.250026 3.861997 3.716924 4.011546 0.000000 3.868781 3.139173 3.734660 4.056681 4.431119 1.969889 4.758933 3.465174 5.052393 3.477255 5.479420 4.521225 3.610731 0.000000 C4H8BrO(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9462 AuxInfo=1/0/N:3,4,2,5,1;14/E:(1,2)(3,4);/rA:14nOCCCCHHHHHHHHBr0/rB:s1;s2;s3;s1s4;s2;s3;s3;s4;s4;s5;s5;s2;;/rC:1.7056,-1.2386,.2031;.9672,-.3815,.9926;1.525,1.022,.8126;1.9541,.9729,-.662;2.4006,-.4829,-.8273;-.14,-.3647,.584;2.3877,1.1573,1.477;.7874,1.7973,1.03;2.7547,1.6764,-.9022;1.097,1.1854,-1.3084;3.4724,-.6204,-.6438;2.1478,-.9253,-1.7948;.8705,-.7851,2.0054;-1.9458,.0001,-.1134; 4.4969647 0.8791746 0.8566973 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= 355 355 355 355 355 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -2806.59774469676 -2806.64417779537 -0.046433098607 -2806.72625356341 -0.082075768042 -2806.73183977228 -0.005586208867 -2806.73281841694 -0.000978644656 -2806.73341579876 -0.000597381826 -2806.73346070759 -0.000044908827 -2806.73346891564 -0.000008208049 -2806.73346950679 -0.000000591151 -2806.73346965215 -0.000000145367 -2806.73346966037 -0.000000008216 -2806.73346966169 -0.000000001319 -2806.73346966208 -0.000000000390 -2806.73346966216 -0.000000000085 -2806.73346966223 -0.000000000062 -2806.73346966221 0.000000000020 -2806.73346966 16 0.7540 2.801656189575e+03 -7.468551238248e+03 1.473173699221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421509060 LenY= 13421382594 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. 0.7540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C H H H H H H H H Br 17 13 13 13 13 1 1 1 1 1 1 1 1 79 0.02973 0.02713 -0.00133 -0.00077 -0.00537 0.03535 0.00705 0.00018 -0.00014 -0.00011 0.00671 0.00311 0.00960 0.01365 -18.02387 30.49543 -1.49584 -0.86546 -6.03983 158.02311 31.51885 0.79716 -0.61696 -0.48577 29.99901 13.91634 42.90167 15.33608 -6.43136 10.88153 -0.53375 -0.30882 -2.15516 56.38657 11.24671 0.28445 -0.22015 -0.17333 10.70439 4.96570 15.30838 5.47229 -6.01212 10.17218 -0.49896 -0.28869 -2.01467 52.71083 10.51356 0.26590 -0.20579 -0.16203 10.00659 4.64199 14.31046 5.11556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.543001 0.233553 0.004767 -0.001363 0.009116 0.089605 0.000911 -0.001564 0.000206 -0.000293 0.006595 -0.002473 -0.005144 4.586097 -0.481420 -0.172477 0.015672 0.002182 -0.009074 -0.052807 0.000716 0.007278 0.000698 0.000011 -0.003808 -0.003659 -0.011728 -2.795334 -0.061581 -0.061077 -0.020440 -0.000818 -0.000042 -0.036797 -0.001626 -0.005714 -0.000904 0.000282 -0.002787 0.006132 0.016873 -1.790764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.042272 0.022213 0.026259 0.002703 0.002123 -0.010191 0.003285 0.001223 0.001976 0.001209 0.000813 -0.000666 0.006312 -1.464799 0.641154 0.215255 0.003556 -0.003163 0.000801 0.049662 0.004422 0.001643 -0.001455 -0.001903 -0.003926 -0.004015 -0.006045 3.135926 0.021370 0.017134 0.003981 -0.001882 -0.004450 -0.003918 0.000898 0.002133 -0.001685 -0.004056 -0.001082 0.000625 -0.014450 -0.600884 -0.1731 0.9614 0.2139 -0.5074 -0.2732 0.8172 0.8441 0.0329 0.5351 -0.4843 -0.4668 0.9511 35.042 33.779 -68.821 12.504 12.053 -24.557 11.689 11.268 -22.956 1 O 17 0.3093 0.6815 -0.6632 -0.3529 0.7299 0.5855 0.8831 0.053 0.4663 -0.1791 -0.1695 0.3485 -24.029 -22.742 46.771 -8.574 -8.115 16.689 -8.015 -7.586 15.601 2 C 13 -0.1014 -0.0354 0.9942 0.7709 -0.6345 0.056 0.6288 0.7721 0.0916 -0.0209 -0.0166 0.0375 -2.81 -2.226 5.036 -1.003 -0.794 1.797 -0.937 -0.742 1.68 3 C 13 0.7756 -0.1434 0.6147 -0.3706 0.6849 0.6274 0.511 0.7144 -0.4781 -0.0044 -0.001 0.0054 -0.586 -0.135 0.721 -0.209 -0.048 0.257 -0.196 -0.045 0.241 4 C 13 -0.1112 0.9198 0.3764 0.0083 -0.3779 0.9258 0.9938 0.1061 0.0344 -0.0112 0.0018 0.0094 -1.496 0.239 1.257 -0.534 0.085 0.449 -0.499 0.08 0.419 5 C 13 -0.2508 0.5003 0.8287 0.2195 0.8632 -0.4547 0.9428 -0.0679 0.3263 -0.0542 -0.0533 0.1075 -28.913 -28.457 57.37 -10.317 -10.154 20.471 -9.644 -9.492 19.137 6 H 1 -0.6465 0.2461 0.7222 -0.2552 0.8223 -0.5086 0.719 0.5132 0.4688 -0.0053 -9.0E-4 0.0061 -2.817 -0.459 3.275 -1.005 -0.164 1.169 -0.94 -0.153 1.093 7 H 1 -0.2871 -0.1217 0.9501 0.9451 -0.1978 0.2603 0.1563 0.9726 0.1718 -0.0065 -0.0014 0.0079 -3.459 -0.73 4.189 -1.234 -0.26 1.495 -1.154 -0.243 1.397 8 H 1 0.2604 0.3651 0.8938 0.7638 -0.6442 0.0406 0.5906 0.6721 -0.4466 -0.002 -0.0015 0.0036 -1.076 -0.821 1.896 -0.384 -0.293 0.677 -0.359 -0.274 0.633 9 H 1 0.1452 0.6834 0.7155 0.9137 -0.37 0.1679 -0.3795 -0.6294 0.6781 -0.004 -0.0011 0.0051 -2.123 -0.604 2.727 -0.757 -0.216 0.973 -0.708 -0.202 0.91 10 H 1 0.2119 0.6307 0.7465 -0.2886 0.7702 -0.5688 0.9337 0.0949 -0.3452 -0.0048 -0.0033 0.0081 -2.569 -1.768 4.337 -0.917 -0.631 1.548 -0.857 -0.59 1.447 11 H 1 0.7913 0.548 0.2714 -0.4884 0.8334 -0.2586 -0.3679 0.0721 0.9271 -0.0043 -0.0035 0.0078 -2.3 -1.847 4.148 -0.821 -0.659 1.48 -0.767 -0.616 1.384 12 H 1 -0.2776 0.9058 0.3201 0.9252 0.1624 0.3429 -0.2586 -0.3914 0.8831 -0.0188 -0.0063 0.025 -10.015 -3.349 13.364 -3.574 -1.195 4.769 -3.341 -1.117 4.458 13 H 1 PT2444.200S 2023-11-29T00:40:52.000 -482.82418 -62.47168 -56.28881 -56.28434 -56.28433 -19.17850 -10.24606 -10.22841 -10.18251 -10.17830 -8.66275 -6.49327 -6.48099 -6.48095 -2.60675 -2.60370 -2.60367 -2.59459 -2.59459 -1.08331 -0.79885 -0.76277 -0.73377 -0.61335 -0.60725 -0.52773 -0.51604 -0.46238 -0.44558 -0.42404 -0.37443 -0.36878 -0.35255 -0.34895 -0.31823 -0.27419 -0.27403 -0.25559 0.03991 0.07017 0.07751 0.07993 0.08857 0.09875 0.12074 0.12814 0.13432 0.15396 0.16063 0.17184 0.19546 0.19946 0.20877 0.21690 0.24298 0.25689 0.27014 0.27405 0.27743 0.29707 0.30303 0.32155 0.32710 0.33332 0.36385 0.37242 0.38564 0.39976 0.40419 0.41346 0.41894 0.42384 0.42616 0.43793 0.44507 0.45281 0.46435 0.48124 0.50851 0.51572 0.54655 0.55537 0.58736 0.60302 0.64149 0.66003 0.72749 0.77155 0.79349 0.80175 0.81903 0.83526 0.84231 0.84575 0.87148 0.88650 0.91481 0.95299 0.97668 0.98826 1.00148 1.01296 1.02625 1.03504 1.04301 1.05691 1.08641 1.11436 1.14486 1.14885 1.17438 1.18505 1.19378 1.19931 1.21257 1.24143 1.25721 1.27724 1.29667 1.31276 1.35636 1.36728 1.38258 1.39337 1.40069 1.41365 1.42311 1.44430 1.46329 1.46765 1.49015 1.50418 1.52722 1.54313 1.55024 1.55486 1.55904 1.56235 1.57294 1.59907 1.62585 1.62933 1.63200 1.64133 1.66078 1.66206 1.69476 1.70623 1.73590 1.75558 1.83079 1.86255 1.91451 1.95247 1.96633 1.99708 2.06423 2.11621 2.15704 2.17807 2.24145 2.27518 2.32533 2.35168 2.41842 2.46170 2.46575 2.52273 2.53316 2.56306 2.57676 2.58829 2.60168 2.63994 2.65483 2.66273 2.70951 2.72771 2.76658 2.77149 2.82675 2.83524 2.86944 2.90379 2.92763 2.95282 2.96512 2.97975 3.01349 3.02591 3.03077 3.06913 3.10023 3.10258 3.11134 3.14828 3.17229 3.17916 3.20819 3.21500 3.22173 3.28742 3.30254 3.34105 3.35168 3.35908 3.37242 3.41074 3.45845 3.48445 3.51044 3.51871 3.53519 3.55358 3.57815 3.59216 3.61281 3.63723 3.67047 3.68588 3.70164 3.72253 3.73527 3.76597 3.79012 3.81592 3.82919 3.85551 3.86493 3.92244 3.92493 3.94375 3.97123 3.99829 4.00836 4.01135 4.03296 4.03918 4.05977 4.06226 4.08692 4.09101 4.12497 4.12659 4.14540 4.16977 4.17898 4.20824 4.22479 4.22954 4.26351 4.27815 4.29451 4.32304 4.36497 4.39884 4.42866 4.46275 4.47480 4.51894 4.54204 4.56722 4.58761 4.63531 4.64949 4.67546 4.71068 4.74184 4.75886 4.77921 4.80596 4.86803 4.87566 4.88427 4.91863 4.95855 4.98310 5.04010 5.11692 5.12080 5.17241 5.19494 5.23506 5.26329 5.30153 5.31609 5.33599 5.34414 5.45396 5.48039 5.50669 5.54818 5.56934 5.57958 5.61980 5.63617 5.70007 5.74864 5.75889 5.94522 6.01616 6.12014 6.24507 6.30776 6.77235 6.78600 7.09958 7.19047 7.33528 7.50132 23.03142 23.32543 23.36411 23.40990 44.19332 -482.82265 -62.47080 -56.28541 -56.28371 -56.28370 -19.17254 -10.24235 -10.22850 -10.18232 -10.17829 -8.66040 -6.48686 -6.47994 -6.47990 -2.60224 -2.60017 -2.60014 -2.59402 -2.59402 -1.07229 -0.79594 -0.75589 -0.71202 -0.61079 -0.59812 -0.51751 -0.51199 -0.45490 -0.43258 -0.41670 -0.37276 -0.36724 -0.34691 -0.34262 -0.28282 -0.26678 -0.26657 -0.16953 0.04076 0.07110 0.07896 0.08126 0.09040 0.09980 0.12153 0.13049 0.13646 0.15914 0.16243 0.17381 0.19838 0.20178 0.21029 0.21762 0.25167 0.26124 0.27741 0.27987 0.28356 0.30061 0.30756 0.32563 0.33069 0.33800 0.36644 0.37460 0.38917 0.40117 0.40488 0.41613 0.42085 0.42555 0.42875 0.44030 0.44682 0.45568 0.46676 0.48467 0.51166 0.52081 0.55140 0.55917 0.59185 0.61041 0.64320 0.66319 0.72911 0.77356 0.79535 0.80363 0.82128 0.83729 0.84368 0.84817 0.87449 0.88968 0.91712 0.95508 0.97825 0.99041 1.00359 1.01493 1.02952 1.03618 1.04490 1.05963 1.08851 1.11647 1.14842 1.15299 1.17879 1.18679 1.19509 1.20384 1.21477 1.24639 1.26066 1.28318 1.30227 1.31720 1.36091 1.37145 1.38549 1.40279 1.40512 1.41945 1.42918 1.45019 1.46821 1.46972 1.49538 1.50781 1.53791 1.55321 1.55555 1.55881 1.56154 1.56938 1.57798 1.60545 1.63328 1.63538 1.63917 1.64654 1.66423 1.67049 1.70486 1.71531 1.74356 1.76095 1.83365 1.86842 1.91799 1.95792 1.97269 2.00206 2.06688 2.11966 2.15910 2.18328 2.24291 2.28762 2.32815 2.35595 2.42424 2.46340 2.46690 2.52591 2.53606 2.56539 2.57917 2.59140 2.60427 2.64452 2.65785 2.66516 2.71272 2.73058 2.77144 2.77894 2.83008 2.83743 2.87123 2.90761 2.93255 2.95721 2.96778 2.98207 3.01767 3.02911 3.03504 3.07238 3.10273 3.10548 3.11485 3.14997 3.17527 3.18155 3.21185 3.21778 3.22574 3.29099 3.30571 3.34280 3.35444 3.36369 3.37381 3.41356 3.46081 3.48762 3.51277 3.52302 3.53742 3.55546 3.58017 3.59642 3.61568 3.63939 3.67264 3.69017 3.70461 3.72414 3.73772 3.76874 3.79280 3.81815 3.83026 3.85910 3.86824 3.92414 3.92772 3.94677 3.97310 4.00061 4.01273 4.01511 4.03556 4.04171 4.06426 4.06734 4.09045 4.09575 4.12712 4.12998 4.14841 4.17227 4.18116 4.21112 4.22761 4.23238 4.26569 4.27963 4.29744 4.32954 4.36685 4.40020 4.43050 4.46508 4.47710 4.52084 4.54460 4.56917 4.59010 4.63868 4.65319 4.67791 4.71213 4.74456 4.76132 4.78196 4.80858 4.87084 4.87857 4.88662 4.92038 4.96061 4.98616 5.04308 5.12181 5.12341 5.17437 5.19906 5.23673 5.26678 5.30469 5.31806 5.33918 5.34768 5.45642 5.48302 5.50912 5.55072 5.57440 5.58204 5.62702 5.63959 5.70494 5.75127 5.76655 5.95362 6.02685 6.12950 6.24757 6.31457 6.79074 6.80366 7.11689 7.19443 7.33984 7.50858 23.03312 23.32730 23.36468 23.41021 44.19931 2-A. 5.8535 1.4088 0.4899 6.0406 -49.0319 -52.2636 -46.8356 2.2861 -1.1323 0.3038 0.3451 -2.8866 2.5415 2.2861 -1.1323 0.3038 -15.5030 1.7762 0.5980 -15.7471 4.3378 -7.5343 -8.4273 -3.8270 -0.9764 2.1266 -1047.5805 -233.2134 -190.1071 -2.3235 -0.4500 2.2811 0.7462 8.9526 -2.5345 -226.8188 -211.1680 -67.9965 3.8446 -0.8129 -5.1863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-KIMIK2209 AKSHARMA 2023-11-29T00:00:00.000 0 opt of Geom 0 2 Version=AM64L-G16RevA.03 State=2-A HF=-2806.7334697 S2=0.753999 S2-1=0. S2A=0.75001 RMSD=7.637e-09 Dipole=-1.13087,0.7563732,-1.948592 Quadrupole=2.0501796,-1.8268215,-0.2233581,-0.9653924,-0.6275042,-1.6274042 PG=C01 [X(C4H8Br1O1)] 0 0.0406462331 -1.2419391069 -0.1854186125 0 1.1540713561 -0.4549742669 0.0246749381 0 0.7608947251 0.9927556303 -0.2257982927 0 -0.6940837198 0.984220096 0.267878359 0 -1.1609350687 -0.4259842569 -0.1058521956 0 1.4539591916 -0.5360032066 1.1633458268 0 0.8182168132 1.2032045904 -1.3012131885 0 1.4013679701 1.6992064465 0.3063833909 0 -1.311984876 1.7563341049 -0.1963229956 0 -0.7217003105 1.1206170183 1.3533834386 0 -1.6311422052 -0.4679872491 -1.0950197444 0 -1.8312854808 -0.8876522958 0.6243208682 0 2.0172731255 -0.8670277745 -0.5073467571 0 1.9353554963 -0.3319679097 3.0625802948