Gaussian 16 6-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 30 30 314 (5D, 7F) def2TZVP 51 C1[X(C5H11BN2)] UwB97XD def2TZVP SP #pUwB97XD/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 98.87790000000001 AuxInfo=1/0/N:1;2;3;6;7;16;4;5;8;9;10;11;12;13;14;15;17;18;19/rA:19nC0C0C0N0N0C0C0H0H0H0H0H0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0193,.5878,0;-.5836,-1.5868,0;.7704,-1.5142,0;1.0975,-.1716,0;-1.0484,-.2882,0;-2.4465,.0999,0;2.4673,.3119,0;-2.6713,.6986,-.892;-3.0653,-.804,0;-2.6713,.6986,.892;2.9902,-.0483,.8955;2.4537,1.4054,0;2.9902,-.0484,-.8955;1.526,-2.294,0;-1.2509,-2.4434,0;-.1941,2.1848,0;-.8485,2.4898,-1.0048;-.8485,2.4898,1.0048;.8927,2.7588,0; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-61702.inp" -scrdir="/scr/bastian/" chk=nhc-bh3_nbo.chk nproc=4 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 12 12 12 14 14 12 12 1 1 1 1 1 1 1 1 11 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 1.0078250 0 0 0 2 2 0 0 1 1 1 1 1 1 1 1 3 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 (Enter /usr/local/gaussian16c01/g16/l101.exe) 0.10000e-02 0.10000e-05 F 354 A 314 A 496 354 374.8323961888 19 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 -0.0110800205 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.246616 0.000000 2.245477 1.355922 0.000000 1.350552 2.197517 1.381949 0.000000 1.351418 1.379301 2.193442 2.149097 0.000000 2.475778 2.513091 3.599188 3.554466 1.451016 0.000000 2.501841 3.593438 2.492822 1.452549 3.566505 4.918383 0.000000 2.800193 3.221393 4.187806 3.969533 2.098399 1.097525 5.229757 0.000000 3.348918 2.602240 3.900891 4.210616 2.081837 1.095440 5.643995 1.791299 0.000000 2.800189 3.221395 4.187807 3.969530 2.098398 1.097526 5.229753 1.783928 1.791299 0.000000 3.203747 3.992621 2.806869 2.097484 4.143666 5.512030 1.097832 5.983841 6.167864 5.710621 0.000000 2.604646 4.263594 3.370115 2.079885 3.890078 5.071145 1.093571 5.249849 5.944813 5.249851 1.789752 0.000000 3.203759 3.992611 2.806851 2.097483 4.143670 5.512038 1.097833 5.710640 6.167869 5.983846 1.791039 1.789754 0.000000 3.269980 2.224950 1.085803 2.165262 3.263550 4.638084 2.770714 5.231519 4.826997 5.231518 2.826499 3.813956 2.826471 0.000000 3.271842 1.085855 2.224646 3.267486 2.164707 2.810321 4.627806 3.561640 2.445294 3.561647 4.952339 5.342025 4.952324 2.780914 0.000000 1.606521 3.791633 3.822696 2.687152 2.616342 3.069197 3.254344 3.023374 4.144463 3.023365 3.991113 2.760150 3.991139 4.797749 4.747285 0.000000 2.305363 4.206943 4.434250 3.446655 2.960853 3.045466 4.092315 2.558089 4.095502 3.182561 4.978861 3.617988 4.603269 5.434382 5.050523 1.237254 0.000000 2.305363 4.206943 4.434248 3.446653 2.960854 3.045470 4.092311 3.182576 4.095503 2.558084 4.603232 3.617996 4.978878 5.434376 5.050525 1.237255 2.009573 0.000000 2.354804 4.589539 4.274820 2.937557 3.612748 4.268500 2.909796 4.212142 5.325361 4.212134 3.616910 2.066071 3.616941 5.092391 5.626552 1.229090 2.028189 2.028188 0.000000 C5H11BN2 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 98.87790000000001 AuxInfo=1/0/N:1;2;3;6;7;16;4;5;8;9;10;11;12;13;14;15;17;18;19/rA:19nC0C0C0N0N0C0C0H0H0H0H0H0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0193,.5878,0;-.5836,-1.5868,0;.7704,-1.5142,0;1.0975,-.1716,0;-1.0484,-.2882,0;-2.4465,.0999,0;2.4673,.3119,0;-2.6713,.6986,-.892;-3.0653,-.804,0;-2.6713,.6986,.892;2.9902,-.0483,.8955;2.4537,1.4054,0;2.9902,-.0484,-.8955;1.526,-2.294,0;-1.2509,-2.4434,0;-.1941,2.1848,0;-.8485,2.4898,-1.0048;-.8485,2.4898,1.0048;.8927,2.7588,0; 3.2067947 2.0366708 1.2787094 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= 353 353 353 353 353 MxSgAt= 19 MxSgA2= 19. 1 open 1 1 1 -331.325025874103 -331.390725811710 -0.065699937607 -331.490158053970 -0.099432242260 -331.523771344705 -0.033613290735 -331.524396022751 -0.000624678046 -331.524433576523 -0.000037553772 -331.524439297925 -0.000005721402 -331.524440394341 -0.000001096416 -331.524440588716 -0.000000194375 -331.524440607038 -0.000000018322 -331.524440609054 -0.000000002016 -331.524440609351 -0.000000000297 -331.524440609384 -0.000000000033 -331.524440609 13 -0.0000 3.295504328185e+02 -1.517508306326e+03 4.816121167299e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 419173882 LenY= 419048125 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. -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C N N C C H H H H H H H H B H H H 13 13 13 14 14 13 13 1 1 1 1 1 1 1 1 11 1 1 1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.475 -0.5536 0.684 0.2385 0.8292 0.5055 0.847 0.077 -0.5259 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 1 C 13 0.3428 0.936 -0.0805 0.0408 0.0708 0.9967 0.9385 -0.3449 -0.014 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 C 13 0.8496 -0.5273 0.0095 0.5261 0.8487 0.0548 -0.0369 -0.0416 0.9985 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 C 13 0.929 -0.3105 0.2015 -0.1589 0.1571 0.9747 0.3343 0.9375 -0.0966 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 N 14 0.8277 0.5522 -0.0995 0.0985 0.0315 0.9946 -0.5524 0.8331 0.0283 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 N 14 0.3228 -0.259 0.9103 -0.4881 0.7785 0.3946 0.8109 0.5717 -0.1249 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 C 13 0.2136 0.946 -0.2438 0.2109 0.199 0.957 0.9539 -0.2559 -0.157 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 -0.3774 -0.6002 0.7052 -0.0828 0.7803 0.6199 0.9223 -0.1756 0.3442 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 0.4129 0.9007 -0.1354 0.1893 0.0606 0.9801 0.8909 -0.4303 -0.1455 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 H 1 0.2809 0.4975 0.8207 0.0043 0.8545 -0.5194 0.9597 -0.1494 -0.2379 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.8414 0.1167 0.5277 -0.26 0.9434 0.206 -0.4738 -0.3105 0.8241 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.3813 0.9228 -0.0544 0.0896 0.0217 0.9957 0.9201 -0.3846 -0.0744 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 H 1 0.7823 0.0709 -0.6188 -0.2622 0.9387 -0.2239 0.565 0.3375 0.7529 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.8738 -0.4847 -0.0396 0.4861 0.8679 0.1018 -0.015 -0.1082 0.994 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 0.9949 -0.1011 0.0019 -0.0034 -0.014 0.9999 0.101 0.9948 0.0143 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 -0.2854 0.8394 0.4626 0.5894 -0.227 0.7753 0.7558 0.4939 -0.4299 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 B 11 -0.282 0.9251 0.2542 -0.5248 -0.3706 0.7663 0.8031 0.0827 0.59 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 -0.2847 0.8081 0.5156 0.6308 -0.247 0.7355 0.7218 0.5347 -0.4395 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 PT901.700S Mon Nov 6 21:59:48 2023 -14.51176 -14.50954 -10.35327 -10.33134 -10.32869 -10.32687 -10.32529 -6.77072 -1.15905 -1.04395 -0.89229 -0.85290 -0.79595 -0.72092 -0.69310 -0.64054 -0.58930 -0.57378 -0.56125 -0.54207 -0.53965 -0.53667 -0.49006 -0.48499 -0.47986 -0.41083 -0.38709 -0.37632 -0.36841 -0.31779 0.07364 0.08500 0.10555 0.13053 0.13790 0.14923 0.16237 0.16380 0.17020 0.17675 0.18396 0.18588 0.20299 0.20480 0.20662 0.22723 0.23395 0.24033 0.25455 0.28202 0.28826 0.30803 0.31311 0.32888 0.34166 0.34440 0.35373 0.35502 0.36807 0.38567 0.39552 0.39871 0.40817 0.41742 0.42134 0.42509 0.46175 0.46602 0.47370 0.49327 0.50372 0.50642 0.52189 0.52336 0.53323 0.54110 0.55952 0.55953 0.59323 0.59324 0.59618 0.60691 0.60919 0.62407 0.63511 0.66053 0.67374 0.69864 0.70093 0.70978 0.73413 0.73514 0.75875 0.76000 0.79164 0.81117 0.81295 0.83272 0.85164 0.89009 0.89742 0.90708 0.93324 0.97454 0.97491 0.99726 1.00617 1.03497 1.03645 1.04348 1.05318 1.09882 1.10997 1.12047 1.12220 1.13792 1.15105 1.18069 1.18205 1.21567 1.24913 1.27421 1.30203 1.33439 1.39185 1.42514 1.43780 1.44935 1.46849 1.49044 1.50398 1.52038 1.52283 1.55026 1.57886 1.58360 1.59569 1.60118 1.60672 1.62774 1.63814 1.65910 1.66500 1.69905 1.71737 1.72236 1.75199 1.75855 1.76891 1.78915 1.80955 1.82666 1.84284 1.86576 1.87777 1.88942 1.91373 1.92997 1.97444 1.97984 1.98836 1.99518 2.00581 2.02164 2.09094 2.09121 2.09885 2.11205 2.12829 2.13778 2.15067 2.20127 2.23083 2.23959 2.26091 2.28832 2.29471 2.34095 2.35469 2.36271 2.36616 2.40532 2.41559 2.42762 2.44694 2.45823 2.47450 2.48915 2.51559 2.53428 2.56109 2.56866 2.60072 2.60085 2.61892 2.63320 2.63520 2.64797 2.67138 2.68041 2.69319 2.70847 2.73111 2.74918 2.76999 2.79541 2.83481 2.85461 2.89416 2.91135 2.91702 2.95202 2.97934 2.99745 3.00675 3.04022 3.04350 3.05749 3.08258 3.09366 3.12200 3.13494 3.14682 3.17454 3.19089 3.20318 3.21044 3.21955 3.24139 3.25985 3.27551 3.29930 3.30795 3.31413 3.34784 3.35761 3.37213 3.37524 3.40477 3.40999 3.42877 3.44840 3.45697 3.47587 3.52781 3.53217 3.53875 3.57850 3.58718 3.61883 3.64130 3.64807 3.67421 3.70337 3.70435 3.75046 3.77758 3.81605 3.85549 3.88673 3.93119 3.94819 3.98125 4.07213 4.09468 4.10608 4.21167 4.23909 4.26105 4.27285 4.32780 4.34651 4.38568 4.39122 4.47667 4.50515 4.52575 4.55384 4.62263 4.81667 4.82191 4.84021 4.94898 4.98808 5.05453 5.05813 5.08738 5.14830 5.19226 5.22585 5.24547 5.27551 5.32222 5.39564 5.45113 5.45336 5.48022 5.59499 5.66593 5.80565 5.85315 5.88192 5.97115 6.05748 6.16587 6.27111 15.06081 22.43302 22.53372 22.56405 22.98533 23.26158 32.92829 33.08242 -14.51176 -14.50954 -10.35327 -10.33134 -10.32869 -10.32687 -10.32529 -6.77072 -1.15905 -1.04395 -0.89229 -0.85290 -0.79595 -0.72092 -0.69310 -0.64054 -0.58930 -0.57378 -0.56125 -0.54207 -0.53965 -0.53667 -0.49006 -0.48499 -0.47986 -0.41083 -0.38709 -0.37632 -0.36841 -0.31779 0.07364 0.08500 0.10555 0.13053 0.13790 0.14923 0.16237 0.16380 0.17020 0.17675 0.18396 0.18588 0.20299 0.20480 0.20662 0.22723 0.23395 0.24033 0.25455 0.28202 0.28826 0.30803 0.31311 0.32888 0.34166 0.34440 0.35373 0.35502 0.36807 0.38567 0.39552 0.39871 0.40817 0.41742 0.42134 0.42509 0.46175 0.46602 0.47370 0.49327 0.50372 0.50642 0.52189 0.52336 0.53323 0.54110 0.55952 0.55953 0.59323 0.59324 0.59618 0.60691 0.60919 0.62407 0.63511 0.66053 0.67374 0.69864 0.70093 0.70978 0.73413 0.73514 0.75875 0.76000 0.79164 0.81117 0.81295 0.83272 0.85164 0.89009 0.89742 0.90708 0.93324 0.97454 0.97491 0.99726 1.00617 1.03497 1.03645 1.04348 1.05318 1.09882 1.10997 1.12047 1.12220 1.13792 1.15105 1.18069 1.18205 1.21567 1.24913 1.27421 1.30203 1.33439 1.39185 1.42514 1.43780 1.44935 1.46849 1.49044 1.50398 1.52038 1.52283 1.55026 1.57886 1.58360 1.59569 1.60118 1.60672 1.62774 1.63814 1.65910 1.66500 1.69905 1.71737 1.72236 1.75199 1.75855 1.76891 1.78915 1.80955 1.82666 1.84284 1.86576 1.87777 1.88942 1.91373 1.92997 1.97444 1.97984 1.98836 1.99518 2.00581 2.02164 2.09094 2.09121 2.09885 2.11205 2.12829 2.13778 2.15067 2.20127 2.23083 2.23959 2.26091 2.28832 2.29471 2.34095 2.35469 2.36271 2.36616 2.40532 2.41559 2.42762 2.44694 2.45823 2.47450 2.48915 2.51559 2.53428 2.56109 2.56866 2.60072 2.60085 2.61892 2.63320 2.63520 2.64797 2.67138 2.68041 2.69319 2.70847 2.73111 2.74918 2.76999 2.79541 2.83481 2.85461 2.89416 2.91135 2.91702 2.95202 2.97934 2.99745 3.00675 3.04022 3.04350 3.05749 3.08258 3.09366 3.12200 3.13494 3.14682 3.17454 3.19089 3.20318 3.21044 3.21955 3.24139 3.25985 3.27551 3.29930 3.30795 3.31413 3.34784 3.35761 3.37213 3.37524 3.40477 3.40999 3.42877 3.44840 3.45697 3.47587 3.52781 3.53217 3.53875 3.57850 3.58718 3.61883 3.64130 3.64807 3.67421 3.70337 3.70435 3.75046 3.77758 3.81605 3.85549 3.88673 3.93119 3.94819 3.98125 4.07213 4.09468 4.10608 4.21167 4.23909 4.26105 4.27285 4.32780 4.34651 4.38568 4.39122 4.47667 4.50515 4.52575 4.55384 4.62263 4.81667 4.82191 4.84021 4.94898 4.98808 5.05453 5.05813 5.08738 5.14830 5.19226 5.22585 5.24547 5.27551 5.32222 5.39564 5.45113 5.45336 5.48022 5.59499 5.66593 5.80565 5.85315 5.88192 5.97115 6.05748 6.16587 6.27111 15.06081 22.43302 22.53372 22.56405 22.98533 23.26158 32.92829 33.08242 1-A. 0.7993 -8.5119 -0.0000 8.5493 -36.1634 -64.3781 -54.0078 2.3684 0.0000 -0.0000 15.3530 -12.8617 -2.4914 2.3684 0.0000 -0.0000 4.1490 -89.8202 0.0000 4.5935 -17.9620 0.0000 2.5492 -10.4302 -0.0000 -0.0000 -648.1464 -710.4477 -89.9330 12.1178 -0.0000 20.3612 -0.0001 0.0002 -0.0000 -216.2499 -133.3012 -136.2695 0.0001 -0.0000 1.8740 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-AE22 BASTIAN 2023-11-06T00:00:00.000 0 Molecule Name 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-331.5244406 S2=0. S2-1=0. S2A=0. RMSD=7.767e-09 Dipole=0.3144793,-3.3488229,-0.0000001 Quadrupole=11.4146141,-9.5623357,-1.8522785,1.7608496,0.000012,-0.0000085 PG=C01 [X(C5H11B1N2)] 0 -0.019304 0.587796 -0.000001 0 -0.583585 -1.586801 0. 0 0.770394 -1.514237 0. 0 1.097546 -0.17157 0. 0 -1.048385 -0.288174 0. 0 -2.446536 0.099924 0. 0 2.467277 0.311893 0. 0 -2.671322 0.698614 -0.891966 0 -3.0653 -0.804023 0.000006 0 -2.671318 0.698623 0.891962 0 2.990238 -0.048347 0.89553 0 2.453698 1.40538 -0.000023 0 2.990249 -0.048386 -0.895509 0 1.525974 -2.294024 0.000007 0 -1.250926 -2.443385 -0.000004 0 -0.194125 2.184777 0. 0 -0.848474 2.489792 -1.004784 0 -0.848468 2.489791 1.004789 0 0.892669 2.758834 -0.000002