Gaussian 16 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 12 12 21 22 270 (5D, 7F) def2TZVPP 30 C1[X(C3H6BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 74.8565 0 2 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.0454,1.1263,-.0003;-1.3427,.733,.0003;-.0668,-1.0979,-.0008;.7818,-.0147,-.0005;.3842,2.1227,0;-2.251,1.3286,.0006;-2.1866,-1.2214,-.0026;.2402,-2.1364,.0025;2.2148,-.0137,.0003;2.779,-1.0816,.0005;-1.3646,-.6382,.0007;2.7703,1.0579,.0004; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=NC_NBO.log chk=NC_NBO.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP pop=nboread 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=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 14 1 1 1 1 11 1 14 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 14.0030740 1.0078250 0 0 0 2 1 1 1 1 3 1 2 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 0.10000e-02 0.10000e-05 F 306 A 270 A 408 306 215.4856940272 12 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 -0.0046215382 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.0454,1.1263,-.0003;-1.3427,.733,.0003;-.0668,-1.0979,-.0008;.7818,-.0147,-.0005;.3842,2.1226,0;-2.251,1.3286,.0006;-2.1866,-1.2214,-.0026;.2402,-2.1364,.0025;2.2148,-.0137,.0003;2.779,-1.0816,.0005;-1.3646,-.6382,.0007;2.7703,1.0579,.0004; 0.000000 1.355601 0.000000 2.224380 2.231653 0.000000 1.409326 2.252218 1.376060 0.000000 1.084977 2.216580 3.252000 2.173990 0.000000 2.214774 1.086089 3.264716 3.316888 2.752175 0.000000 3.177503 2.128839 2.123345 3.204262 4.218007 2.550819 0.000000 3.275185 3.277027 1.082867 2.189715 4.261439 4.267501 2.593508 0.000000 2.531431 3.635000 2.526116 1.432998 2.813345 4.663078 4.564039 2.899097 0.000000 3.585010 4.503469 2.845864 2.264326 4.000270 5.577563 4.967537 2.749205 1.207793 0.000000 2.203153 1.371375 1.376847 2.235138 3.268110 2.157242 1.007846 2.195453 3.633480 4.167292 0.000000 2.816540 4.125805 3.563258 2.259341 2.612875 5.028520 5.455801 4.074894 1.207020 2.139507 4.469262 0.000000 C3H6BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 74.8565 AuxInfo=1/0/N:2,1,3,9,11,4/CRV:1.3,2.3,3.3/rA:12nC3C3C3NHHHHBHNH/rB:s1;;s1s3;s1;s2;;s3;s4;s9;s2s3s7;s9;/rC:-.0454,1.1263,-.0003;-1.3427,.733,.0003;-.0668,-1.0979,-.0008;.7818,-.0147,-.0005;.3842,2.1226,0;-2.251,1.3286,.0006;-2.1866,-1.2214,-.0026;.2402,-2.1364,.0025;2.2148,-.0137,.0003;2.779,-1.0816,.0005;-1.3646,-.6382,.0007;2.7703,1.0579,.0004; 8.9328760 3.7160902 2.6243556 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= 305 305 305 305 305 MxSgAt= 12 MxSgA2= 12. 1 open 1 0 1 -252.087750644005 -252.160379387984 -0.072628743978 -252.217857819122 -0.057478431138 -252.244744250923 -0.026886431802 -252.246653712723 -0.001909461800 -252.247187871852 -0.000534159129 -252.247453451627 -0.000265579775 -252.247551384432 -0.000097932805 -252.247587694157 -0.000036309725 -252.247596550782 -0.000008856624 -252.247695447970 -0.000098897189 -252.247696178053 -0.000000730083 -252.247696249224 -0.000000071171 -252.247696291077 -0.000000041853 -252.247696325795 -0.000000034718 -252.247696338023 -0.000000012228 -252.247696342001 -0.000000003978 -252.247696342573 -0.000000000572 -252.247696342697 -0.000000000123 -252.247696342732 -0.000000000036 -252.247696342733 -0.000000000001 -252.247696343 21 0.7703 2.508552825923e+02 -1.016761600677e+03 2.981775492531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670058 LenY= 1572575981 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7703 1 2 3 4 5 6 7 8 9 10 11 12 C C C N H H H H B H N H 13 13 13 14 1 1 1 1 11 1 14 1 0.01057 -0.01162 0.03644 -0.04467 -0.00218 0.00106 -0.00237 -0.00944 0.01743 -0.00657 0.00460 -0.00700 11.87963 -13.06679 40.96523 -14.43201 -9.72268 4.72150 -10.59985 -42.20632 24.99865 -29.38298 1.48750 -31.27203 4.23895 -4.66256 14.61741 -5.14970 -3.46929 1.68475 -3.78229 -15.06026 8.92014 -10.48458 0.53078 -11.15864 3.96262 -4.35861 13.66453 -4.81400 -3.24314 1.57492 -3.53573 -14.07851 8.33865 -9.80111 0.49618 -10.43123 1 2 3 4 5 6 7 8 9 10 11 12 -0.082053 0.049826 -0.347751 0.039659 -0.007604 -0.000865 0.012858 -0.037798 -0.122154 -0.006953 -0.153133 -0.010296 -0.069985 0.056097 -0.346445 0.034414 0.010742 0.005295 -0.009014 0.035742 -0.127200 0.006871 -0.163586 0.008389 0.152038 -0.105923 0.694196 -0.074072 -0.003137 -0.004429 -0.003844 0.002056 0.249354 0.000082 0.316719 0.001907 1 2 3 4 5 6 7 8 9 10 11 12 -0.000820 -0.002982 -0.000094 0.003630 0.004295 0.001134 0.015773 -0.021703 0.002505 -0.018081 0.000706 0.020191 0.000100 -0.000060 -0.000125 0.000083 0.000004 -0.000007 0.000010 0.000052 -0.000190 0.000001 -0.001218 -0.000009 0.000017 0.000003 0.001598 0.000171 0.000003 0.000000 -0.000014 -0.000082 0.000047 -0.000006 -0.000284 0.000005 0.9977 0.0675 -4.0E-4 -0.0675 0.9977 -0.0 4.0E-4 1.0E-4 1.0 -0.0821 -0.0699 0.152 -11.018 -9.384 20.402 -3.932 -3.348 7.28 -3.675 -3.13 6.805 1 C 13 4.0E-4 -0.0 1.0 0.9286 0.371 -4.0E-4 -0.371 0.9286 2.0E-4 -0.1059 0.0486 0.0573 -14.214 6.526 7.688 -5.072 2.329 2.743 -4.741 2.177 2.564 2 C 13 0.9975 0.0713 0.0 -0.0713 0.9975 -0.0015 -1.0E-4 0.0015 1.0 -0.3478 -0.3464 0.6942 -46.666 -46.489 93.155 -16.651 -16.588 33.24 -15.566 -15.507 31.073 3 C 13 -7.0E-4 -0.0016 1.0 -0.4552 0.8904 0.0011 0.8904 0.4552 0.0013 -0.0741 0.0326 0.0415 -2.857 1.256 1.601 -1.019 0.448 0.571 -0.953 0.419 0.534 4 N 14 0.9761 -0.2172 -5.0E-4 4.0E-4 -4.0E-4 1.0 0.2172 0.9761 3.0E-4 -0.0086 -0.0031 0.0117 -4.567 -1.674 6.241 -1.63 -0.597 2.227 -1.523 -0.558 2.082 5 H 1 0.0019 -2.0E-4 1.0 0.9845 -0.1754 -0.0019 0.1754 0.9845 -1.0E-4 -0.0044 -0.0011 0.0055 -2.363 -0.57 2.933 -0.843 -0.203 1.047 -0.788 -0.19 0.978 6 H 1 -0.4638 0.8859 0.0012 5.0E-4 -0.0012 1.0 0.8859 0.4638 1.0E-4 -0.0173 -0.0038 0.0211 -9.215 -2.051 11.266 -3.288 -0.732 4.02 -3.074 -0.684 3.758 7 H 1 0.9647 0.2635 -6.0E-4 -0.0 0.0024 1.0 -0.2635 0.9647 -0.0023 -0.0437 0.0021 0.0417 -23.33 1.097 22.233 -8.325 0.391 7.933 -7.782 0.366 7.416 8 H 1 -0.381 0.9246 -3.0E-4 0.9246 0.381 4.0E-4 -5.0E-4 1.0E-4 1.0 -0.1282 -0.1211 0.2494 -21.955 -20.738 42.693 -7.834 -7.4 15.234 -7.323 -6.917 14.241 9 B 11 0.8237 0.567 1.0E-4 -3.0E-4 2.0E-4 1.0 -0.567 0.8237 -3.0E-4 -0.0194 1.0E-4 0.0193 -10.35 0.044 10.306 -3.693 0.016 3.677 -3.452 0.015 3.438 10 H 1 -0.0671 0.9977 4.0E-4 0.9977 0.0671 0.0026 -0.0026 -6.0E-4 1.0 -0.1636 -0.1531 0.3167 -6.311 -5.904 12.215 -2.252 -2.107 4.359 -2.105 -1.969 4.075 11 N 14 PT977.500S Tue Jul 1 13:13:32 2025 -14.49600 -14.48247 -10.34138 -10.33359 -10.31733 -6.81002 -1.13000 -1.00473 -0.86340 -0.75531 -0.71012 -0.67234 -0.59782 -0.54731 -0.53794 -0.53636 -0.51839 -0.46010 -0.42262 -0.39024 -0.34214 -0.18313 0.06581 0.09719 0.10150 0.14401 0.14779 0.15558 0.16236 0.17404 0.20289 0.21507 0.23840 0.25042 0.25388 0.26290 0.28669 0.29182 0.29984 0.32051 0.32451 0.36938 0.37395 0.38493 0.41518 0.43175 0.43983 0.45907 0.46221 0.48119 0.48618 0.50542 0.51458 0.52597 0.53447 0.54184 0.56085 0.57223 0.58768 0.58939 0.62876 0.65796 0.68968 0.71708 0.74197 0.74257 0.77219 0.77694 0.78440 0.79141 0.80602 0.80744 0.85578 0.88620 0.89583 0.93815 0.95267 0.98769 1.00197 1.00959 1.02058 1.04054 1.04462 1.04873 1.11225 1.12681 1.12898 1.15566 1.15926 1.20784 1.22452 1.22939 1.29462 1.29900 1.31716 1.32950 1.35132 1.36632 1.39246 1.40784 1.43875 1.45826 1.49327 1.51593 1.54036 1.56455 1.56779 1.57896 1.59436 1.60884 1.62821 1.66385 1.69289 1.70341 1.70406 1.78119 1.79130 1.81697 1.83895 1.87326 1.93185 1.94767 1.97530 2.03399 2.06878 2.08550 2.10400 2.13146 2.13310 2.14703 2.18324 2.22838 2.24986 2.27020 2.31753 2.32445 2.34980 2.35159 2.38633 2.45642 2.50051 2.52757 2.62434 2.66658 2.67330 2.70419 2.74385 2.75847 2.77663 2.85566 2.86830 2.88209 2.89000 2.90702 2.98981 3.02026 3.02906 3.05836 3.06308 3.06438 3.10383 3.11410 3.11895 3.14445 3.15013 3.16843 3.23355 3.23968 3.27108 3.27909 3.30903 3.33305 3.34962 3.37822 3.38956 3.40538 3.42431 3.49715 3.51959 3.56134 3.56638 3.61733 3.62016 3.67455 3.68279 3.69140 3.69735 3.73207 3.76650 3.78677 3.79155 3.81432 3.85766 3.86533 3.88328 3.90114 3.91101 3.91879 3.97180 3.99140 3.99997 4.02230 4.05909 4.07206 4.08904 4.09952 4.12137 4.17733 4.20037 4.28860 4.29342 4.30161 4.35456 4.38486 4.43585 4.43674 4.49532 4.52641 4.52800 4.54986 4.60264 4.64243 4.70181 4.72591 4.73972 4.74005 4.76515 4.76928 4.80955 4.86707 4.87172 4.92280 4.94588 4.98841 5.01794 5.04211 5.04435 5.12016 5.12621 5.14728 5.20007 5.21192 5.27887 5.31855 5.33523 5.37183 5.43531 5.43765 5.44173 5.51481 5.57750 5.60954 5.65363 5.73627 5.79114 5.84352 5.85054 6.00909 6.05723 6.22246 6.26606 6.37201 6.89571 6.94748 16.05055 23.00657 23.52392 23.66940 32.88773 33.00028 -14.49386 -14.48390 -10.33476 -10.33439 -10.31564 -6.80703 -1.12489 -1.00164 -0.85784 -0.74457 -0.70746 -0.66661 -0.58985 -0.53565 -0.53260 -0.53171 -0.51555 -0.45490 -0.40737 -0.38707 -0.32072 0.04605 0.09215 0.09786 0.10806 0.14521 0.14837 0.15574 0.16308 0.17514 0.20497 0.21817 0.24096 0.25524 0.26441 0.27342 0.28717 0.30129 0.30243 0.32740 0.33012 0.37168 0.37760 0.39017 0.41932 0.43571 0.44325 0.46569 0.46638 0.48413 0.48815 0.51026 0.51769 0.53083 0.53920 0.54770 0.56313 0.57488 0.58870 0.59149 0.62996 0.65969 0.69294 0.71869 0.74307 0.75087 0.77515 0.77904 0.79190 0.79384 0.80537 0.81379 0.85690 0.88705 0.89848 0.94745 0.95286 0.98863 1.00299 1.01221 1.02656 1.04278 1.04551 1.05325 1.11360 1.12952 1.13822 1.15947 1.16006 1.21280 1.22863 1.23068 1.29887 1.30154 1.31942 1.33043 1.35497 1.36835 1.39424 1.41021 1.44223 1.46569 1.50454 1.51914 1.54117 1.56782 1.58117 1.58268 1.59752 1.62368 1.63399 1.67196 1.70629 1.70705 1.70805 1.78445 1.79849 1.82096 1.84059 1.87530 1.93620 1.97027 1.97857 2.04189 2.07953 2.09056 2.12499 2.14445 2.15286 2.15470 2.19835 2.23407 2.25558 2.27630 2.32203 2.33523 2.36065 2.36360 2.39639 2.45946 2.50786 2.53633 2.63068 2.67505 2.67772 2.70802 2.74801 2.76126 2.78292 2.86035 2.87335 2.88764 2.89837 2.91095 2.99424 3.02414 3.03183 3.06569 3.06811 3.07062 3.10553 3.11955 3.12897 3.14815 3.16412 3.17641 3.24018 3.24444 3.28007 3.28219 3.31244 3.33529 3.35370 3.38319 3.39176 3.41005 3.43113 3.49891 3.52165 3.56538 3.57154 3.62035 3.62659 3.67713 3.68506 3.69316 3.70029 3.73762 3.76903 3.78769 3.79552 3.81569 3.86078 3.86724 3.88625 3.90349 3.91174 3.92192 3.97291 3.99194 4.00061 4.02860 4.06005 4.07351 4.08925 4.10096 4.12201 4.17901 4.20185 4.28856 4.29759 4.30451 4.35466 4.38554 4.43690 4.43860 4.49641 4.52743 4.53668 4.55072 4.60929 4.64286 4.70379 4.72707 4.74116 4.74291 4.77106 4.77137 4.81201 4.86820 4.87886 4.92462 4.95367 4.99087 5.01950 5.04272 5.04602 5.12363 5.12818 5.14775 5.20819 5.21539 5.28056 5.32176 5.33629 5.37337 5.43643 5.44351 5.44601 5.51951 5.57852 5.61266 5.65554 5.74018 5.79254 5.84840 5.85154 6.01003 6.05917 6.22358 6.26786 6.37419 6.89750 6.94960 16.05762 23.00873 23.53211 23.67039 32.88675 33.00220 2-A. -4.7564 -0.6486 -0.0006 4.8004 -37.8287 -31.5930 -40.0668 1.6618 0.0100 -0.0010 -1.3325 4.9031 -3.5706 1.6618 0.0100 -0.0010 -58.0012 -3.9964 0.0021 -12.0251 -3.7096 -0.0307 -5.2671 -0.9753 0.0133 -0.0192 -498.8097 -181.0803 -46.9571 11.4006 0.0390 8.1254 -0.0318 -0.0040 -0.0075 -106.6522 -94.6638 -48.2157 0.0396 0.0170 1.7346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BERON209 GRUFOR 2025-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-252.2476963 S2=0.770335 S2-1=0. S2A=0.750186 RMSD=5.331e-09 Dipole=-1.8713188,-0.255184,-0.0002348 Quadrupole=-0.9906882,3.6453421,-2.6546539,1.2355195,0.0074104,-0.0007302 PG=C01 [X(C3H6B1N2)] 0 -0.045437 1.126347 -0.000286 0 -1.342719 0.733012 0.000285 0 -0.066818 -1.09793 -0.00081 0 0.781769 -0.014675 -0.000466 0 0.384169 2.122647 0.000015 0 -2.25096 1.328568 0.000599 0 -2.186567 -1.221436 -0.00262 0 0.240195 -2.136358 0.002501 0 2.214766 -0.013664 0.000336 0 2.778999 -1.081561 0.000534 0 -1.36464 -0.638188 0.000717 0 2.770272 1.057928 0.000397