Gaussian 16 5-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 54 55 573 (5D, 7F) def2TZVP 93 C1[X(C12H18BN2)] UwB97XD def2TZVP SP #p UwB97XD/Def2TZVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=128,maxcyc=32,conver=8) pop=nbo7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:1;2;3;6;7;19;20;21;22;23;24;30;16;4;5;8;9;10;11;12;13;14;15;17;18;25;26;27;28;29;31;32;33/rA:33nC0C0C0N0N0C0C0H0H0H0H0H0H0H0H0B0H0H0C0C0C0C0C0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8193,-1.5545,.5181;-1.4618,-2.5412,-1.468;-.3205,-2.6516,-.7421;-.5576,-2.0456,.4723;-2.3706,-1.868,-.6802;-3.7116,-1.4955,-1.0857;.4236,-1.8989,1.5298;-3.8277,-.4042,-1.05;-3.8799,-1.8428,-2.1111;-4.4551,-1.9522,-.42;.0226,-2.2849,2.4751;.6876,-.8397,1.6519;1.3214,-2.4649,1.2572;.6351,-3.1047,-.9872;-1.7014,-2.8821,-2.4706;-2.4793,-.6883,1.6547;-1.9174,-.7804,2.7375;-3.7005,-.7689,1.6848;.6597,.4464,-2.0134;-.5146,.9033,-1.4266;-.5097,1.5043,-.1469;.7373,1.6266,.5095;1.9112,1.1726,-.0836;1.883,.5739,-1.3469;.6228,-.0203,-3.0009;-1.4645,.7886,-1.9562;.7726,2.0847,1.5021;2.8048,.2132,-1.8086;2.8607,1.2806,.447;-1.7437,1.8688,.5105;-1.6817,2.5226,1.3859;-2.6264,2.0264,-.1172;-2.1971,.5776,1.1904; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-40583.inp" -scrdir="/scr/bastian/" chk=toluene_ts_nbo.chk nproc=16 mem=400MW #p UwB97XD/Def2TZVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=1 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2101,72=2,74=-58,116=2/1,2,3 4//1 5/5=2,6=8,7=32,8=3,13=1,38=5,53=2,85=128/2,8 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 Molecule Name 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 12 12 12 14 14 12 12 1 1 1 1 1 1 1 1 11 1 1 12 12 12 12 12 12 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 1 1 1 1 1 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 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 -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/gaussian16c01/g16/l101.exe) 0.10000e-02 0.10000e-05 F 648 A 573 A 909 648 999.5965973199 33 1.00e+00 60 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 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-D2 -0.0293017319 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.246341 0.000000 2.244591 1.357107 0.000000 1.354659 2.197251 1.377752 0.000000 1.355837 1.378276 2.195628 2.155634 0.000000 2.481250 2.510242 3.599224 3.560569 1.449658 0.000000 2.484538 3.599205 2.506343 1.450078 3.562732 4.909585 0.000000 2.795720 3.215460 4.176874 3.962972 2.098281 1.098043 5.192663 0.000000 3.352933 2.597831 3.898468 4.213413 2.079929 1.095623 5.637392 1.788402 0.000000 2.825894 3.225727 4.205744 3.999420 2.102403 1.097589 5.254211 1.785244 1.789633 0.000000 2.784944 4.221038 3.256145 2.098844 3.982145 5.219881 1.096946 5.548752 6.038103 5.342502 0.000000 2.842674 4.153143 3.167043 2.096694 3.981033 5.222754 1.098449 5.279914 6.002364 5.654860 1.791217 0.000000 3.352454 3.895939 2.593743 2.079063 4.211948 5.635589 1.095746 6.006901 6.227831 6.036854 1.789558 1.788577 0.000000 3.270111 2.223919 1.085655 2.162115 3.264680 4.636115 2.798989 5.216692 4.820929 5.249855 3.610422 3.478243 2.432617 0.000000 3.272463 1.085767 2.224401 3.266314 2.163708 2.807411 4.635300 3.560798 2.440353 3.557109 5.271548 5.183975 4.817431 2.776585 0.000000 1.574018 3.770864 3.776123 2.633020 2.618265 3.111263 3.147672 3.035547 4.180414 3.131365 3.079191 3.170439 4.214154 4.745328 4.736637 0.000000 2.352575 4.581963 4.261353 2.929315 3.615173 4.283435 2.861815 4.258691 5.337563 4.216980 2.469004 2.822748 3.939378 5.078563 5.620377 1.223405 0.000000 2.348850 4.253556 4.567121 3.602440 2.927458 2.864225 4.278932 2.761992 3.948960 2.529722 4.096859 4.388755 5.317745 5.602980 5.072407 1.224264 2.070713 0.000000 4.069107 3.704639 3.489209 3.724332 4.039372 4.872314 4.255675 4.667746 5.085111 5.869713 5.292665 3.884439 4.428371 3.696548 4.106428 4.959357 5.542317 5.845054 0.000000 3.394839 3.572635 3.625354 3.507620 3.417900 4.011384 4.180048 3.581618 4.397222 4.969413 5.067132 3.736266 4.681661 4.192735 4.102148 3.985897 4.705551 4.756795 1.389910 0.000000 3.393182 4.361007 4.202573 3.603828 3.888455 4.486884 3.906992 3.932792 5.140040 5.252447 4.638544 3.187987 4.591222 4.822907 5.104948 3.454331 3.939675 4.324780 2.443454 1.413825 0.000000 4.081120 5.110503 4.581276 3.893980 4.825628 5.664304 3.683576 5.234010 6.342167 6.374357 4.435513 2.718437 4.200104 4.963495 5.929291 4.125082 4.219552 5.178177 2.786358 2.416323 1.414481 0.000000 4.660010 5.204414 4.476381 4.093980 5.285347 6.303835 3.774939 6.029488 6.836703 7.099804 4.697617 2.925454 3.921363 4.554142 5.932012 5.075504 5.141092 6.195789 2.411953 2.785721 2.444365 1.391436 0.000000 4.660043 4.572412 3.952870 4.016004 4.949853 5.970808 4.064544 5.801480 6.295766 6.885701 5.122656 3.524211 4.041216 3.901187 5.104405 5.443574 5.741071 6.493874 1.398956 2.421420 2.833916 2.422242 1.398228 0.000000 4.549860 3.612586 3.593846 4.190267 4.214275 4.962978 4.908792 4.874435 4.938455 6.014902 5.956079 4.724777 4.959362 3.683596 3.724670 5.634121 6.321349 6.419270 1.092837 2.150576 3.428167 3.879175 3.404849 2.162584 0.000000 3.426172 3.365478 3.823363 3.840983 3.083332 3.320254 4.789661 2.797919 3.575292 4.337721 5.594182 4.505706 5.354724 4.528353 3.714135 4.031108 4.969732 4.547818 2.152358 1.093705 2.167425 3.410290 3.879396 3.409358 2.470356 0.000000 4.574956 5.934091 5.353848 4.459763 5.501502 6.294646 3.999007 5.819839 7.080042 6.878955 4.539005 2.929463 4.589185 5.757275 6.824392 4.276422 4.119603 5.308992 3.880106 3.410215 2.168013 1.093766 2.154741 3.410624 4.972922 4.317953 0.000000 5.469989 5.089880 4.371708 4.648726 5.691163 6.775340 4.612627 6.704182 7.000304 7.702179 5.686045 4.191196 4.332688 4.048580 5.506796 6.381866 6.629732 7.448965 2.167433 3.411747 3.926093 3.412616 2.166653 1.092179 2.497367 4.310442 4.311952 0.000000 5.472277 6.079317 5.195780 4.769641 6.208984 7.297359 4.149876 7.057946 7.857261 8.045153 4.988052 3.266488 4.129789 5.122661 6.830348 5.818146 5.685470 6.984453 3.405001 3.878819 3.429693 2.152397 1.093106 2.161807 4.311415 4.972497 2.473891 2.496044 0.000000 3.424147 4.841722 4.901878 4.090321 3.971733 4.211727 4.464552 3.456072 5.021191 4.776741 4.922661 3.814409 5.360379 5.712995 5.608899 2.896391 3.465238 3.487911 3.764228 2.489042 1.444904 2.492785 3.767789 4.275531 4.636683 2.707310 2.713268 5.367316 4.642328 0.000000 4.170749 5.816853 5.757919 4.792374 4.901174 5.135631 4.899310 4.370964 6.009889 5.565723 5.215664 4.121785 5.823294 6.531975 6.639588 3.319468 3.576655 3.872933 4.620323 3.448813 2.181675 2.724342 4.109832 4.896192 5.569607 3.771436 2.495726 5.972117 4.801823 1.094378 0.000000 3.725315 4.903489 5.252738 4.605266 3.943224 3.810406 5.236755 2.867205 4.529677 4.389194 5.685459 4.725077 6.135632 6.141922 5.521542 3.245160 4.065733 3.494973 4.109744 2.726852 2.180309 3.444823 4.617350 4.894580 4.802268 2.502806 3.765465 5.970430 5.566262 1.094511 1.843387 0.000000 2.267294 4.163531 4.205218 3.175631 3.083940 3.431090 3.621660 2.939822 4.426148 3.753938 3.843323 3.246948 4.651981 5.130625 5.061478 1.377596 2.077448 2.077950 4.294483 3.128198 2.343994 3.189714 4.342235 4.804729 5.086871 3.237705 3.344765 5.843412 5.160262 1.528069 2.021639 1.998321 0.000000 C12H18BN2(2) 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 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:1;2;3;6;7;19;20;21;22;23;24;30;16;4;5;8;9;10;11;12;13;14;15;17;18;25;26;27;28;29;31;32;33/rA:33nC0C0C0N0N0C0C0H0H0H0H0H0H0H0H0B0H0H0C0C0C0C0C0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5653,.1066,.7059;-1.9082,-1.3625,-.9585;-1.1389,-1.9734,-.0222;-.9415,-1.0614,.9915;-2.1619,-.0893,-.4958;-2.9145,.9235,-1.2096;-.1294,-1.2964,2.1697;-2.2818,1.8006,-1.3996;-3.2494,.5063,-2.1657;-3.7877,1.2376,-.6236;-.7044,-1.0737,3.0769;.7657,-.6603,2.1408;.1764,-2.3485,2.1816;-.7158,-2.9728,.0063;-2.2928,-1.7238,-1.9074;-1.5119,1.4549,1.5163;-1.1728,1.3184,2.6838;-2.4826,2.1772,1.3292;1.6682,-.6751,-1.6373;1.0765,.5556,-1.3784;1.451,1.3281,-.255;2.4546,.8012,.5911;3.0482,-.4289,.3255;2.6573,-1.1805,-.7869;1.3524,-1.2523,-2.5099;.2983,.9335,-2.0476;2.7635,1.3745,1.4699;3.1205,-2.1484,-.9908;3.8216,-.8111,.9968;.7519,2.548,.0777;1.2125,3.2158,.8123;.2061,3.0555,-.7238;-.4547,2.0749,.8871; 0.8493821 0.5153403 0.4763450 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= 643 643 643 643 643 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -602.150903511591 -602.282778676570 -0.131875164980 -602.374261369616 -0.091482693046 -602.424162714849 -0.049901345233 -602.426243689422 -0.002080974573 -602.426568095414 -0.000324405992 -602.426649313498 -0.000081218084 -602.426673262838 -0.000023949341 -602.426678534028 -0.000005271190 -602.426681082119 -0.000002548091 -602.426682207301 -0.000001125182 -602.426682652044 -0.000000444743 -602.426682801535 -0.000000149491 -602.426682847218 -0.000000045683 -602.426682854022 -0.000000006804 -602.426682855131 -0.000000001109 -602.426682855353 -0.000000000222 -602.426682855399 -0.000000000045 -602.426682855400 -0.000000000001 -602.426682855 19 0.7727 5.989088373177e+02 -3.395735103666e+03 1.194832287905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 418573578 LenY= 418153026 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. 0.7727 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 C C C N N C C H H H H H H H H B H H C C C C C C H H H H H C H H H 13 13 13 14 14 13 13 1 1 1 1 1 1 1 1 11 1 1 13 13 13 13 13 13 1 1 1 1 1 13 1 1 1 -0.01170 -0.00127 -0.00137 0.00815 0.00901 -0.00171 -0.00116 0.00077 0.00003 0.00082 0.00044 0.00058 0.00001 -0.00015 -0.00019 0.05897 -0.00373 -0.00414 -0.01040 0.00894 -0.02448 0.01007 -0.01068 0.00999 0.00094 -0.00185 -0.00195 -0.00222 0.00094 0.15035 -0.00800 -0.00826 -0.01290 -13.14853 -1.42725 -1.53475 2.63341 2.91137 -1.92665 -1.30079 3.45899 0.12199 3.65462 1.98081 2.58109 0.04075 -0.66632 -0.84543 84.57884 -16.68566 -18.50260 -11.68651 10.04486 -27.52261 11.32296 -12.00162 11.23432 4.21931 -8.24816 -8.70249 -9.93640 4.19127 169.02672 -35.75923 -36.92199 -57.66784 -4.69172 -0.50928 -0.54764 0.93967 1.03885 -0.68748 -0.46415 1.23425 0.04353 1.30406 0.70680 0.92100 0.01454 -0.23776 -0.30167 30.17983 -5.95386 -6.60219 -4.17004 3.58426 -9.82075 4.04031 -4.28248 4.00868 1.50556 -2.94315 -3.10526 -3.54556 1.49555 60.31294 -12.75978 -13.17468 -20.57732 -4.38588 -0.47608 -0.51194 0.87841 0.97113 -0.64266 -0.43390 1.15379 0.04069 1.21905 0.66073 0.86096 0.01359 -0.22226 -0.28201 28.21247 -5.56574 -6.17180 -3.89820 3.35060 -9.18055 3.77693 -4.00331 3.74737 1.40741 -2.75129 -2.90284 -3.31443 1.39806 56.38125 -11.92800 -12.31585 -19.23592 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 -0.010113 0.004572 0.003781 0.064139 0.074141 0.000740 -0.000222 0.000589 0.000471 0.002233 -0.001768 -0.000159 -0.000673 -0.000834 -0.000416 0.070579 -0.003747 0.014338 -0.016178 0.030400 -0.025237 0.030049 -0.017534 0.039095 0.000322 0.001928 -0.000706 -0.001477 -0.001419 0.236213 -0.003355 0.000409 0.051857 -0.003370 -0.002821 -0.002858 -0.044139 -0.050032 -0.001243 0.001545 -0.002153 -0.001407 -0.001530 0.000832 0.001267 0.001329 0.002362 -0.000386 -0.029673 -0.011931 -0.001290 0.014516 -0.021750 0.028573 -0.021079 0.015614 -0.029647 0.001520 -0.004934 -0.003976 0.008677 0.002382 -0.189767 -0.002979 -0.015159 -0.034932 0.013483 -0.001751 -0.000922 -0.020000 -0.024109 0.000503 -0.001323 0.001564 0.000937 -0.000702 0.000936 -0.001108 -0.000657 -0.001528 0.000802 -0.040905 0.015678 -0.013048 0.001663 -0.008650 -0.003336 -0.008970 0.001920 -0.009448 -0.001842 0.003007 0.004683 -0.007200 -0.000963 -0.046446 0.006334 0.014750 -0.016924 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 -0.019141 0.004439 0.001843 0.041116 0.057049 0.000239 0.000387 0.000019 0.000251 -0.000376 -0.000461 -0.000380 -0.000879 -0.000220 0.001166 0.104068 0.006287 -0.007696 -0.036656 0.065070 -0.044674 0.069833 -0.034962 0.075860 -0.003288 -0.000920 0.002773 -0.004946 -0.001353 0.259629 0.030719 -0.008119 0.052945 -0.002959 -0.006235 -0.006751 -0.073996 -0.081854 0.002900 0.000140 0.003394 0.002083 0.002359 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0.5101 -0.0309 0.8596 -0.2227 0.9605 0.1667 0.8308 0.2765 -0.483 -0.0631 -0.0578 0.1208 -2.432 -2.229 4.661 -0.868 -0.795 1.663 -0.811 -0.743 1.555 4 N 14 -0.5266 0.7233 -0.4467 0.1941 0.6138 0.7652 0.8277 0.3162 -0.4636 -0.0737 -0.0681 0.1418 -2.841 -2.627 5.468 -1.014 -0.938 1.951 -0.948 -0.876 1.824 5 N 14 -0.6891 0.138 0.7114 0.0669 0.9896 -0.1271 0.7216 0.04 0.6912 -0.0023 -0.0012 0.0035 -0.309 -0.165 0.474 -0.11 -0.059 0.169 -0.103 -0.055 0.158 6 C 13 -0.1302 0.4809 0.8671 0.9873 -0.0172 0.1578 0.0907 0.8766 -0.4725 -0.0026 -2.0E-4 0.0028 -0.346 -0.028 0.374 -0.124 -0.01 0.133 -0.116 -0.009 0.125 7 C 13 -0.5515 0.6396 0.5355 0.5236 0.7651 -0.3748 0.6494 -0.0737 0.7568 -0.0027 -0.0018 0.0045 -1.456 -0.968 2.423 -0.519 -0.345 0.865 -0.486 -0.323 0.808 8 H 1 -0.5292 0.7213 0.4469 0.5238 0.6921 -0.4967 0.6676 0.0287 0.744 -0.0016 -0.0012 0.0028 -0.87 -0.626 1.495 -0.31 -0.223 0.534 -0.29 -0.209 0.499 9 H 1 -0.4826 -0.269 0.8335 -0.0723 0.9607 0.2681 0.8729 -0.0691 0.483 -0.0021 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AE06 BASTIAN 2024-04-05T00:00:00.000 0 Molecule Name 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-602.4266829 S2=0.772707 S2-1=0. S2A=0.750419 RMSD=4.408e-09 Dipole=0.7393409,-1.8703233,-1.9253896 Quadrupole=3.3292429,-0.5058848,-2.8233581,-2.3893769,12.4442046,5.2160614 PG=C01 [X(C12H18B1N2)] 0 -1.8193099759 -1.5545100585 0.5181214042 0 -1.4618102567 -2.541242531 -1.4679809108 0 -0.3204766238 -2.6515801118 -0.7420863273 0 -0.5576287306 -2.0455924202 0.4723020841 0 -2.3705997701 -1.8680283211 -0.6802443273 0 -3.7115979228 -1.4954594777 -1.0857369681 0 0.4236260968 -1.8989282058 1.5298246088 0 -3.8276854022 -0.4041535969 -1.0500486311 0 -3.8799396316 -1.8428376075 -2.111104687 0 -4.455129777 -1.9521820174 -0.4199547927 0 0.0226277816 -2.2848653298 2.47509896 0 0.6875668068 -0.8396682861 1.651861588 0 1.3213699099 -2.4649428367 1.2571661483 0 0.6351315606 -3.1047460699 -0.9872387794 0 -1.7014003832 -2.8820824299 -2.4706345793 0 -2.4792575697 -0.6883411901 1.6546741485 0 -1.9173801016 -0.7803760458 2.7375148755 0 -3.7004943238 -0.7689399433 1.6847919641 0 0.6596677273 0.4464351821 -2.013383952 0 -0.5145528852 0.9032764649 -1.4265696944 0 -0.509727381 1.5043228939 -0.1468742951 0 0.7372559619 1.6265967022 0.5095088155 0 1.9111936387 1.1725631299 -0.0836332129 0 1.8830413505 0.5739237426 -1.3469150168 0 0.6228250613 -0.0202657013 -3.0008689724 0 -1.4645459049 0.7886270291 -1.9562479846 0 0.7726029638 2.0847264792 1.5020771965 0 2.8047685838 0.2132351993 -1.8086257201 0 2.8607416634 1.2806034687 0.4469952325 0 -1.7437352778 1.8687941627 0.5104947032 0 -1.6816527383 2.5226461812 1.3858729328 0 -2.6263999917 2.0264008778 -0.1172137083 0 -2.197063365 0.5776056997 1.1904360947