Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 17 17 45 45 163 (5D, 7F) def2SVP 45 45 C1[X(BH11INSi3)] C1[X(BH11INSi3)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 235.97867 0 1 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:0,-.0002,.1314;-1.3647,-1.108,-.2989;-1.4334,-1.1654,-1.7901;-1.0636,-2.4575,.232;-2.6237,-.5342,.2297;1.642,-.628,-.299;1.7256,-.6598,-1.7902;2.6599,.3084,.231;1.7753,-2.0048,.2308;-.2771,1.7354,-.2996;-1.597,2.149,.2303;.849,2.5393,.229;-.292,1.8236,-1.7908;-.0001,.0012,1.823;-.9129,-.7377,2.1739;1.0965,-.419,2.1738;-.3319,2.094,2.451; /usr/local/CompChem/Gaussian/g16/g16 Output=NSiH3_BH2_I.log chk=NSiH3_BH2_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 127 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 5 -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/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 6 6 6 10 10 10 10 14 14 14 2 6 10 3 4 5 7 8 9 11 12 13 17 15 16 17 1.8097 1.8098 1.8097 1.4939 1.4811 1.4811 1.4939 1.4812 1.4812 1.4811 1.4812 1.4939 2.7744 1.2256 1.2256 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 1 11 11 11 12 12 15 15 16 10 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 17 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 17 12 13 17 13 17 16 17 17 14 114.5388 114.5143 114.519 107.1905 108.611 108.6044 109.3985 109.3961 113.4461 107.1923 108.6078 108.6048 109.3987 109.4026 113.4408 108.6094 108.6077 107.2136 83.7339 113.4676 109.3738 65.8983 109.3757 65.8594 112.1899 112.193 112.1899 65.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 13 13 10 10 17 17 1 1 -1 -2 190.9475 estimate D2E/DX2|estimate D2E/DX2 179.9796 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 6 6 6 10 10 10 2 2 2 10 10 10 2 2 2 2 6 6 6 6 1 11 12 15 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 14 14 14 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 17 17 17 16 17 17 3 4 5 3 4 5 7 8 9 7 8 9 11 12 13 17 11 12 13 17 14 14 14 17 10 10 -67.5549 50.5464 174.3501 67.6467 -174.2519 -50.4482 67.6147 -174.2845 -50.4892 -67.5849 50.516 174.3113 50.5074 174.3384 -67.5764 112.444 -174.2819 -50.4509 67.6342 -112.3454 -0.0401 113.5889 -113.6794 -127.3689 -116.2747 116.3581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 170 A 163 A 305 170 620.8600947499 17 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 Berny optimization. local minimum Step number 33 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00494 0.00742 0.01251 0.02022 0.02360 0.03245 0.05177 0.05902 0.06282 0.06403 0.08288 0.08471 0.08521 0.08590 0.08897 0.10846 0.10996 0.11635 0.12066 0.15192 0.15924 0.16042 0.16121 0.16182 0.16375 0.16606 0.17070 0.17145 0.17155 0.17331 0.17711 0.17720 0.17723 0.17734 0.17767 0.18484 0.20072 0.23066 0.23205 0.24527 0.25519 0.25854 0.54481 0.76687 3.81543 -3.45425842e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.44941 3.45687 3.46634 2.81561 2.80444 2.79222 2.81550 2.80112 2.79495 2.79606 2.79189 2.82038 6.60727 2.30138 2.30269 4.27382 1.94875 1.97106 1.91210 1.86040 1.85834 1.90136 1.91789 1.94050 1.97962 1.86160 1.86711 1.89791 1.92648 1.92647 1.97934 1.90063 1.90283 1.81317 1.16863 2.00750 1.90771 1.29694 1.92183 1.30530 1.99486 1.88533 1.89426 0.98162 2.98180 3.15468 -1.43143 0.61541 2.75635 0.73258 2.77942 -1.36282 0.85616 2.91787 -1.22144 -1.34068 0.72103 2.86491 0.59698 2.79997 -1.43451 1.69400 2.78100 -1.29920 0.74951 -2.40517 0.34217 2.41941 -1.73241 -2.10523 -2.42744 1.68400 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00006 0.00001 0.00003 -0.00002 -0.00004 0.00016 0.00003 0.00000 -0.00008 -0.00005 0.00000 0.00003 0.00002 0.00006 -0.00007 0.00003 0.00005 -0.00005 -0.00000 0.00004 -0.00007 -0.00007 0.00001 0.00003 -0.00012 0.00018 -0.00014 0.00033 -0.00002 -0.00010 0.00012 -0.00005 0.00015 0.00003 -0.00009 -0.00020 0.00013 0.00013 0.00006 0.00005 0.00005 -0.00002 0.00024 0.00028 0.00020 0.00027 0.00032 0.00023 -0.00052 -0.00033 -0.00034 -0.00013 -0.00053 -0.00035 -0.00035 -0.00015 0.00014 -0.00010 0.00000 -0.00012 0.00003 -0.00018 -0.00001 0.00000 0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00009 0.00010 -0.00003 -0.00008 0.00000 -0.00000 -0.00014 0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00006 0.00009 -0.00011 0.00002 -0.00006 0.00002 -0.00011 0.00003 -0.00007 -0.00008 -0.00002 0.00015 -0.00003 0.00008 0.00005 0.00007 0.00006 0.00003 0.00005 0.00014 0.00016 0.00015 0.00016 0.00018 0.00017 0.00005 -0.00007 -0.00002 0.00001 0.00006 -0.00006 -0.00002 0.00001 -0.00006 -0.00002 -0.00007 0.00013 0.00007 0.00012 0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00006 0.00004 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00006 -0.00002 -0.00010 -0.00004 0.00003 0.00007 -0.00002 0.00005 -0.00009 0.00007 0.00008 -0.00005 -0.00001 0.00002 -0.00009 -0.00003 -0.00000 0.00009 -0.00003 0.00007 -0.00012 0.00027 -0.00001 -0.00021 0.00015 -0.00012 0.00007 0.00001 0.00006 -0.00024 0.00021 0.00018 0.00014 0.00011 0.00008 0.00004 0.00038 0.00044 0.00035 0.00043 0.00049 0.00040 -0.00047 -0.00040 -0.00036 -0.00013 -0.00048 -0.00041 -0.00037 -0.00014 0.00008 -0.00012 -0.00006 0.00000 0.00010 -0.00006 3.44943 3.45682 3.46638 2.81561 2.80444 2.79220 2.81550 2.80112 2.79497 2.79612 2.79193 2.82037 6.60722 2.30137 2.30265 4.27383 1.94881 1.97104 1.91201 1.86036 1.85836 1.90143 1.91787 1.94055 1.97954 1.86167 1.86720 1.89785 1.92647 1.92649 1.97925 1.90060 1.90282 1.81326 1.16860 2.00757 1.90759 1.29721 1.92182 1.30509 1.99501 1.88521 1.89433 0.98164 2.98186 3.15444 -1.43122 0.61559 2.75649 0.73270 2.77950 -1.36278 0.85654 2.91831 -1.22109 -1.34024 0.72153 2.86531 0.59651 2.79957 -1.43487 1.69388 2.78052 -1.29961 0.74914 -2.40531 0.34225 2.41930 -1.73248 -2.10522 -2.42734 1.68394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001022 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.598052e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 6 6 6 10 10 10 10 14 14 14 2 6 10 3 4 5 7 8 9 11 12 13 17 15 16 17 1.8254 1.8293 1.8343 1.49 1.484 1.4776 1.4899 1.4823 1.479 1.4796 1.4774 1.4925 3.4964 1.2178 1.2185 2.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 1 11 11 11 12 12 15 15 16 10 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 17 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 17 12 13 17 13 17 16 17 17 14 111.6549 112.9331 109.5555 106.593 106.4748 108.9397 109.8869 111.1822 113.4239 106.6621 106.9777 108.742 110.3791 110.3785 113.4078 108.8979 109.0239 103.8871 66.9576 115.0212 109.3037 74.3091 110.1125 74.7882 114.2969 108.0214 108.5333 56.243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 13 10 17 1 -1 170.8448 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 6 6 6 10 10 10 2 2 2 10 10 10 2 2 2 2 6 6 6 6 1 11 12 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 14 14 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 17 17 17 16 17 3 4 5 3 4 5 7 8 9 7 8 9 11 12 13 17 11 12 13 17 14 14 14 17 10 -82.015 35.2602 157.9275 41.9738 159.249 -78.0837 49.0542 167.1815 -69.9834 -76.8152 41.312 164.1472 34.2046 160.4265 -82.1911 97.0591 159.3394 -74.4388 42.9437 -137.8062 19.6048 138.6222 -99.26 -120.6206 -139.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0133258336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:0,-.0002,.1314;-1.3647,-1.108,-.2989;-1.4334,-1.1654,-1.7901;-1.0636,-2.4575,.232;-2.6237,-.5342,.2297;1.642,-.628,-.299;1.7256,-.6598,-1.7902;2.6599,.3084,.231;1.7753,-2.0048,.2308;-.2771,1.7354,-.2996;-1.597,2.149,.2303;.849,2.5393,.229;-.292,1.8236,-1.7908;-.0001,.0012,1.823;-.9129,-.7377,2.1739;1.0965,-.419,2.1738;-.3319,2.094,2.451; 0.000000 1.809683 0.000000 2.665451 1.493877 0.000000 2.679476 1.481143 2.428015 0.000000 2.679333 1.481098 2.427942 2.476517 0.000000 1.809776 3.044769 3.459755 3.308906 4.299327 0.000000 2.665546 3.460457 3.199157 3.885891 4.797076 1.493860 0.000000 2.679525 4.299351 4.797025 4.638348 5.350342 1.481173 2.428027 0.000000 2.679504 3.308291 3.883863 2.874747 4.638316 1.481212 2.428118 2.476562 0.000000 1.809656 3.044249 3.460175 4.298969 3.307181 3.044408 3.459702 3.308115 4.299132 0.000000 2.679424 3.307851 3.885074 4.637282 2.872941 4.299122 4.796964 4.637702 5.350339 1.481142 0.000000 2.679414 4.299037 4.796925 5.350289 4.637433 3.307457 3.883262 2.873330 4.637517 1.481164 2.476875 0.000000 2.665850 3.459876 3.199489 4.797394 3.883116 3.460667 3.199693 3.885483 4.797644 1.493920 2.427677 2.427724 0.000000 1.691569 2.755911 4.058298 3.115693 3.115840 2.755951 4.058337 3.115219 3.116307 2.754887 3.114421 3.115042 4.057845 0.000000 2.355605 2.540897 4.020856 2.598379 2.597747 3.557300 4.762494 4.199260 3.550711 3.555022 3.546619 4.198212 4.760742 1.225630 0.000000 2.355564 3.556188 4.761261 3.548486 4.199107 2.540818 4.020764 2.597660 2.598190 3.556074 4.198392 3.548907 4.761857 1.225641 2.034465 0.000000 3.142645 4.345266 5.461105 5.116183 4.134474 4.343706 5.459314 4.131283 5.115615 2.774408 2.556364 2.555371 4.250620 2.210000 2.903882 2.903842 0.000000 BH11INSi3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-1.3388,0,.0184;-2.2686,-1.5214,-.2915;-3.346,-1.5983,.7404;-2.8814,-1.435,-1.6371;-1.3532,-2.675,-.1338;-2.2663,1.5234,-.2887;-3.3427,1.6009,.7443;-1.3488,2.6753,-.1304;-2.8804,1.4398,-1.634;-.3866,-.0023,1.5572;.4236,-1.2411,1.6099;.4245,1.2358,1.6129;-1.3674,-.0033,2.6841;-.1528,.0002,-1.1877;-.3257,-1.0168,-1.8494;-.3257,1.0176,-1.8489;1.7992,0,-.1514; 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0.000000 1.825352 0.000000 2.665560 1.489956 0.000000 2.659088 1.484045 2.434476 0.000000 2.695543 1.477577 2.448302 2.475687 0.000000 1.829295 3.023673 3.579923 3.081930 4.257713 0.000000 2.670027 3.213559 3.170338 3.182774 4.656694 1.489899 0.000000 2.669651 4.265771 4.717259 4.531645 5.349664 1.482287 2.440303 0.000000 2.696753 3.475957 4.359127 2.934377 4.585705 1.479024 2.437618 2.475196 0.000000 1.834306 3.050561 3.178169 4.259423 3.598686 2.992874 3.484123 3.096495 4.257313 0.000000 2.704071 3.168988 3.114008 4.616048 3.190023 4.243485 4.582490 4.554334 5.377131 1.479611 0.000000 2.704463 4.285442 4.625114 5.354193 4.702377 3.493523 4.311055 2.986215 4.660574 1.477403 2.494214 0.000000 2.627985 3.563040 3.138428 4.596910 4.471124 3.046493 2.918397 3.086002 4.498233 1.492479 2.424201 2.434471 0.000000 1.649443 2.786826 4.044158 3.274038 3.030928 2.697443 3.966697 3.243178 2.866528 2.924350 3.601143 3.140189 4.069632 0.000000 2.320729 2.714563 4.166115 2.726192 2.848491 3.130713 4.270142 4.006336 2.778734 3.919552 4.432300 4.332609 4.940098 1.217838 0.000000 2.325938 3.813711 4.950393 4.134251 4.235377 2.642735 4.104426 2.686116 2.728541 3.322999 4.306900 3.063429 4.334788 1.218532 2.046744 0.000000 3.250997 3.986585 5.064135 4.903329 3.385084 4.764846 5.897361 5.028272 5.127583 3.496418 3.408218 3.420068 4.975474 2.261609 2.881354 2.889917 0.000000 BH11INSi3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-1.3221,-.014,-.0214;-1.6041,-1.6885,.6482;-2.4918,-1.5286,1.8341;-2.3095,-2.4521,-.411;-.3039,-2.2776,1.03;-2.7057,.5284,-1.088;-3.9595,.2683,-.3264;-2.5323,1.9828,-1.3156;-2.6855,-.2679,-2.3342;-1.0273,1.2383,1.2861;-.2931,.6022,2.4021;-.3591,2.4119,.687;-2.3989,1.6072,1.7445;-.0941,-.1463,-1.1148;-.1847,-1.249,-1.6236;-.2034,.7789,-1.9002;1.9277,-.0026,-.1115; 1.7223686 0.5208896 0.5075296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 17 MxSgA2= 17. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 17 MxSgA2= 17. 1 -1.43503512e+00 2.37162275e-04 3.86081109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 14 1 1 1 14 1 1 1 14 1 1 1 5 1 1 53 0.000353186 -0.002042872 0.011364353 -0.004068491 -0.000941075 -0.005077480 0.000603772 0.000029801 0.001019631 0.000470059 0.000219740 0.000812173 0.000631631 0.000063393 0.000940219 0.004157300 0.000382489 -0.005037561 -0.000584458 -0.000158335 0.001015425 -0.000643358 -0.000149898 0.000927715 -0.000518605 0.000082716 0.000797050 -0.002865767 0.017963778 -0.024683826 -0.003470808 -0.002525160 -0.020124927 0.004061255 -0.001327590 -0.020182676 0.001027882 -0.006496517 -0.003912348 0.002891299 -0.018176514 -0.008523135 0.001639124 0.005348325 0.000939523 -0.003221227 0.004573825 0.000943465 -0.000462793 0.003153892 0.068782397 0.068782397 0.011956973 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1252.17864327151 -1252.17864360583 -0.000000334322 -1252.17864363789 -0.000000032053 -1252.17864363962 -0.000000001737 -1252.17864363975 -0.000000000121 -1252.17864363977 -0.000000000030 -1252.17864363977 0.000000000004 -1252.17864364 7 1.063872926995e+03 -4.100639462665e+03 1.181942854346e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572801780 LenY= 1572772439 Requested convergence on RMS density matrix=1.00D-08 within 32 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT4276.700S 2025-06-18T17:45:07.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Si H H H Si H H H Si H H H B H H I -0.778013 0.457860 -0.055050 -0.033139 -0.025358 0.457871 -0.055034 -0.025289 -0.033185 0.357680 -0.011262 -0.011301 -0.073410 0.032527 -0.017710 -0.017748 -0.169439 -0.00000 -66.31885 -66.31563 -66.31489 -14.50211 -6.91343 -6.87612 -5.44962 -5.44671 -5.44545 -4.93163 -4.92340 -4.92221 -3.79923 -3.79646 -3.79631 -3.79613 -3.79511 -3.79366 -3.79311 -3.79242 -3.79183 -1.96606 -1.96376 -1.96267 -1.95563 -1.95561 -0.99637 -0.75215 -0.68758 -0.68471 -0.65137 -0.59704 -0.52750 -0.52375 -0.48853 -0.47267 -0.46518 -0.45148 -0.44948 -0.44479 -0.43510 -0.40184 -0.35834 -0.30847 -0.29908 0.03208 0.08275 0.08458 0.09440 0.10438 0.10705 0.11674 0.12570 0.13028 0.13763 0.15887 0.16850 0.17978 0.21019 0.22511 0.24964 0.31057 0.31592 0.32578 0.34581 0.35529 0.35747 0.36107 0.38850 0.39785 0.39920 0.41070 0.41657 0.42310 0.43365 0.43712 0.47246 0.47763 0.50147 0.52240 0.52670 0.53414 0.55015 0.56573 0.57066 0.59290 0.60443 0.61653 0.63513 0.64032 0.64309 0.65687 0.67710 0.68661 0.70585 0.71066 0.72268 0.75372 0.77193 0.79400 0.81436 0.84403 0.89876 0.90579 0.91949 0.93200 0.97644 0.98349 0.99244 0.99916 1.00886 1.02482 1.08651 1.09998 1.21395 1.35773 1.35839 1.40507 1.44284 1.44446 1.44856 1.50482 1.52001 1.53993 1.59637 1.61071 1.63980 1.66617 1.69928 1.72278 1.72730 1.75479 1.78977 1.79368 1.80912 1.81645 1.82522 1.83504 1.84355 1.85995 1.96277 2.00615 2.03779 2.04521 2.05077 2.15470 2.25160 2.25334 2.25665 2.27636 2.27843 2.28948 2.40644 2.44770 2.56849 2.62384 2.67425 2.69431 2.76318 18.88867 18.92648 19.11375 56.70454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Si H H H Si H H H Si H H H B H H I -0.765470 0.481015 -0.060935 -0.047811 -0.007493 0.459842 -0.056477 -0.036582 -0.017791 0.467413 -0.025897 -0.008811 -0.064895 -0.020593 -0.028911 -0.019132 -0.247473 -0.00000 -2.04036383e+00 5.38978453e-02 6.55612886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1861 0.1370 1.6664 5.4490 -84.2018 -81.7149 -84.9826 0.2662 2.8297 -0.4259 -0.5687 1.9182 -1.3495 0.2662 2.8297 -0.4259 95.4882 -4.4734 3.4290 28.6660 1.3545 -8.7655 31.7253 4.1431 6.3405 3.9133 -1822.2331 -592.3961 -559.8469 -7.6660 38.2342 12.0714 -4.8076 -1.6299 2.8006 -408.3899 -390.7713 -188.6267 -11.8827 -7.4712 -5.1330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1252.1786436 4.184E-9 6.58E-6 1.3605434,1.2790028,-2.6395462,0.1394704,-0.7339511,0.6244692 C01 [X(B1H11I1N1Si3)] 0.3903435 -0.5422212 -2.0370189 0.000005762 -0.000010175 0.000008517 -0.000001059 0.000007887 0.000008333 0.000003779 0.000000640 -0.000002900 -0.000004113 -0.000001268 -0.000001873 0.000000487 -0.000006546 -0.000000270 -0.000013481 0.000014233 -0.000009355 0.000005030 0.000003970 -0.000000677 0.000005408 -0.000005632 0.000005665 -0.000000282 -0.000002479 0.000002405 0.000006169 -0.000010766 -0.000007493 -0.000008168 0.000002185 -0.000012014 0.000002139 0.000002433 0.000010102 -0.000000866 0.000006557 0.000000970 0.000016327 -0.000004003 0.000008160 -0.000010638 0.000003340 -0.000000126 -0.000006953 0.000001507 -0.000003363 0.000000458 -0.000001883 -0.000006081 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-.0209,.0632,.2225;-1.4662,-.9521,-.2379;-1.7779,-.6291,-1.6586;-1.0387,-2.3687,-.1243;-2.5968,-.6069,.6486;1.5457,-.7025,-.3304;1.3601,-1.0684,-1.7627;2.6029,.3275,-.1936;1.7959,-1.9128,.4821;-.1225,1.781,-.4129;-1.5381,2.2116,-.4057;.7952,2.6376,.366;.3522,1.6698,-1.8234;.1218,-.0396,1.8626;-.2614,-1.1492,2.1867;1.285,.1908,2.143;-1.1845,1.4841,2.9051; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 45 C1[X(BH11INSi3)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-.0209,.0632,.2225;-1.4662,-.9521,-.2379;-1.7779,-.6291,-1.6586;-1.0387,-2.3687,-.1243;-2.5968,-.6069,.6486;1.5457,-.7025,-.3304;1.3601,-1.0684,-1.7627;2.6029,.3275,-.1936;1.7959,-1.9128,.4821;-.1225,1.781,-.4129;-1.5381,2.2116,-.4057;.7952,2.6376,.366;.3522,1.6698,-1.8235;.1218,-.0396,1.8626;-.2614,-1.1492,2.1867;1.285,.1908,2.143;-1.1845,1.4841,2.9051; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 127 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 5 4.5500000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 6 6 6 10 10 10 10 14 14 14 2 6 10 3 4 5 7 8 9 11 12 13 17 15 16 17 1.8254 1.8293 1.8343 1.49 1.484 1.4776 1.4899 1.4823 1.479 1.4796 1.4774 1.4925 3.4964 1.2178 1.2185 2.2616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 1 11 11 11 12 12 15 15 16 10 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 17 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 17 12 13 17 13 17 16 17 17 14 111.6549 112.9331 109.5555 106.593 106.4748 108.9397 109.8869 111.1822 113.4239 106.6621 106.9777 108.742 110.3791 110.3785 113.4078 108.8979 109.0239 103.8871 66.9576 115.0212 109.3037 74.3091 110.1125 74.7882 114.2969 108.0214 108.5333 56.243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 13 13 10 10 17 17 1 1 -1 -2 170.8448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7498 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 6 6 6 10 10 10 2 2 2 10 10 10 2 2 2 2 6 6 6 6 1 11 12 15 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 14 14 14 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 17 17 17 16 17 17 3 4 5 3 4 5 7 8 9 7 8 9 11 12 13 17 11 12 13 17 14 14 14 17 10 10 -82.015 35.2602 157.9275 41.9738 159.249 -78.0837 49.0542 167.1815 -69.9834 -76.8152 41.312 164.1472 34.2046 160.4265 -82.1911 97.0591 159.3394 -74.4388 42.9437 -137.8062 19.6048 138.6222 -99.26 -120.6206 -139.082 96.4862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00449 0.00579 0.00636 0.01331 0.01770 0.02320 0.04094 0.04234 0.04518 0.05133 0.05298 0.05361 0.05537 0.05896 0.06021 0.06387 0.07212 0.07998 0.09050 0.10187 0.10718 0.11278 0.11995 0.12328 0.12753 0.13039 0.13784 0.15579 0.18694 0.19018 0.19076 0.19078 0.19238 0.19304 0.19401 0.19692 0.19769 0.20092 0.21315 0.21829 0.22487 0.22939 0.47284 0.77673 3.22195 Angle between quadratic step and forces= 60.03 degrees. 1 2 0.00058306 0.00000019 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.44941 3.45687 3.46634 2.81561 2.80444 2.79222 2.81550 2.80112 2.79495 2.79606 2.79189 2.82038 6.60727 2.30138 2.30269 4.27382 1.94875 1.97106 1.91210 1.86040 1.85834 1.90136 1.91789 1.94050 1.97962 1.86160 1.86711 1.89791 1.92648 1.92647 1.97934 1.90063 1.90283 1.81317 1.16863 2.00750 1.90771 1.29694 1.92183 1.30530 1.99486 1.88533 1.89426 0.98162 2.98180 3.15468 -1.43143 0.61541 2.75635 0.73258 2.77942 -1.36282 0.85616 2.91787 -1.22144 -1.34068 0.72103 2.86491 0.59698 2.79997 -1.43451 1.69400 2.78100 -1.29920 0.74951 -2.40517 0.34217 2.41941 -1.73241 -2.10523 -2.42744 1.68400 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00003 0.00006 0.00002 -0.00001 -0.00046 0.00000 -0.00005 0.00002 0.00005 -0.00004 -0.00006 -0.00006 0.00006 0.00008 -0.00005 0.00005 -0.00008 0.00008 0.00010 -0.00010 -0.00000 0.00004 -0.00011 0.00002 0.00001 0.00006 0.00004 0.00006 -0.00015 0.00062 0.00001 -0.00057 0.00014 -0.00011 0.00007 0.00013 0.00010 -0.00065 -0.00010 -0.00016 -0.00018 -0.00017 -0.00023 -0.00025 0.00073 0.00082 0.00069 0.00079 0.00088 0.00074 -0.00088 -0.00079 -0.00074 -0.00010 -0.00089 -0.00079 -0.00075 -0.00010 -0.00010 -0.00050 -0.00045 -0.00001 0.00030 0.00015 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00003 0.00006 0.00002 -0.00001 -0.00046 0.00000 -0.00005 0.00002 0.00005 -0.00004 -0.00006 -0.00006 0.00006 0.00008 -0.00005 0.00005 -0.00008 0.00008 0.00010 -0.00010 -0.00000 0.00004 -0.00011 0.00002 0.00001 0.00006 0.00004 0.00006 -0.00015 0.00062 0.00001 -0.00057 0.00014 -0.00011 0.00007 0.00013 0.00010 -0.00065 -0.00010 -0.00016 -0.00018 -0.00017 -0.00023 -0.00025 0.00073 0.00082 0.00069 0.00079 0.00088 0.00074 -0.00088 -0.00079 -0.00074 -0.00010 -0.00089 -0.00079 -0.00075 -0.00010 -0.00010 -0.00050 -0.00045 -0.00001 0.00030 0.00015 3.44942 3.45680 3.46638 2.81562 2.80444 2.79220 2.81549 2.80112 2.79498 2.79612 2.79191 2.82037 6.60681 2.30138 2.30264 4.27384 1.94880 1.97102 1.91204 1.86034 1.85839 1.90144 1.91783 1.94055 1.97954 1.86169 1.86721 1.89780 1.92648 1.92651 1.97923 1.90065 1.90284 1.81323 1.16867 2.00756 1.90756 1.29756 1.92183 1.30473 1.99500 1.88522 1.89433 0.98175 2.98190 3.15403 -1.43153 0.61524 2.75618 0.73241 2.77919 -1.36306 0.85689 2.91869 -1.22075 -1.33989 0.72191 2.86565 0.59610 2.79919 -1.43525 1.69390 2.78011 -1.29999 0.74876 -2.40527 0.34207 2.41891 -1.73287 -2.10523 -2.42714 1.68415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.002080 0.000583 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.819946e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 170 A 163 A 163 305 170 45 45 602.6588156184 17 17 17 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 Grimme-D2 -0.0137779346 0.000000 1.825352 0.000000 2.665560 1.489956 0.000000 2.659088 1.484045 2.434476 0.000000 2.695543 1.477577 2.448302 2.475687 0.000000 1.829295 3.023673 3.579923 3.081930 4.257713 0.000000 2.670027 3.213559 3.170338 3.182774 4.656694 1.489899 0.000000 2.669651 4.265771 4.717259 4.531645 5.349664 1.482287 2.440303 0.000000 2.696753 3.475957 4.359127 2.934377 4.585705 1.479024 2.437618 2.475196 0.000000 1.834306 3.050561 3.178169 4.259423 3.598686 2.992874 3.484123 3.096495 4.257313 0.000000 2.704071 3.168988 3.114008 4.616048 3.190023 4.243485 4.582490 4.554334 5.377131 1.479611 0.000000 2.704463 4.285442 4.625114 5.354193 4.702377 3.493523 4.311055 2.986215 4.660574 1.477403 2.494214 0.000000 2.627985 3.563040 3.138428 4.596910 4.471124 3.046493 2.918397 3.086002 4.498233 1.492479 2.424201 2.434471 0.000000 1.649443 2.786826 4.044158 3.274038 3.030928 2.697443 3.966697 3.243178 2.866528 2.924350 3.601143 3.140189 4.069632 0.000000 2.320729 2.714563 4.166115 2.726192 2.848491 3.130713 4.270142 4.006336 2.778734 3.919552 4.432300 4.332609 4.940098 1.217838 0.000000 2.325938 3.813711 4.950393 4.134251 4.235377 2.642735 4.104426 2.686116 2.728541 3.322999 4.306900 3.063429 4.334788 1.218532 2.046744 0.000000 3.250997 3.986585 5.064135 4.903329 3.385084 4.764846 5.897361 5.028272 5.127583 3.496418 3.408218 3.420068 4.975474 2.261609 2.881354 2.889917 0.000000 BH11INSi3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-1.3221,-.014,-.0214;-1.6041,-1.6885,.6482;-2.4918,-1.5286,1.8341;-2.3095,-2.4521,-.411;-.3039,-2.2776,1.03;-2.7057,.5284,-1.088;-3.9595,.2683,-.3264;-2.5323,1.9828,-1.3156;-2.6855,-.2679,-2.3342;-1.0273,1.2383,1.2861;-.2931,.6022,2.4021;-.3591,2.4119,.687;-2.3989,1.6072,1.7445;-.0941,-.1463,-1.1148;-.1847,-1.249,-1.6236;-.2034,.7789,-1.9002;1.9277,-.0026,-.1115; 1.7223686 0.5208896 0.5075296 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1252.17864363977 -1252.17864364 1 1.063872926956e+03 -4.100639462430e+03 1.181942854151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572801780 LenY= 1572772439 Requested convergence on RMS density matrix=1.00D-08 within 32 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. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 5032 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=192816639. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.83D-15 1.85D-09 XBig12= 6.56D+01 2.58D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.83D-15 1.85D-09 XBig12= 2.53D+00 3.02D-01. 51 vectors produced by pass 2 Test12= 9.83D-15 1.85D-09 XBig12= 6.26D-02 5.85D-02. 51 vectors produced by pass 3 Test12= 9.83D-15 1.85D-09 XBig12= 7.64D-04 6.24D-03. 51 vectors produced by pass 4 Test12= 9.83D-15 1.85D-09 XBig12= 6.14D-06 3.58D-04. 51 vectors produced by pass 5 Test12= 9.83D-15 1.85D-09 XBig12= 4.35D-08 2.30D-05. 41 vectors produced by pass 6 Test12= 9.83D-15 1.85D-09 XBig12= 2.35D-10 2.56D-06. 5 vectors produced by pass 7 Test12= 9.83D-15 1.85D-09 XBig12= 1.20D-12 1.84D-07. 3 vectors produced by pass 8 Test12= 9.83D-15 1.85D-09 XBig12= 7.07D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.234 -0.563 103.837 4.223 1.305 106.096 143.950 -0.435 115.403 5.749 1.287 120.362 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT494.100S 2025-06-18T17:45:51.000 -66.31885 -66.31563 -66.31489 -14.50211 -6.91343 -6.87612 -5.44962 -5.44671 -5.44545 -4.93163 -4.92340 -4.92221 -3.79923 -3.79646 -3.79631 -3.79613 -3.79511 -3.79366 -3.79311 -3.79242 -3.79183 -1.96606 -1.96376 -1.96267 -1.95563 -1.95561 -0.99637 -0.75215 -0.68758 -0.68471 -0.65137 -0.59704 -0.52750 -0.52375 -0.48853 -0.47267 -0.46518 -0.45148 -0.44948 -0.44479 -0.43510 -0.40184 -0.35834 -0.30847 -0.29908 0.03208 0.08275 0.08458 0.09440 0.10438 0.10705 0.11674 0.12570 0.13028 0.13763 0.15887 0.16850 0.17978 0.21019 0.22511 0.24964 0.31057 0.31592 0.32578 0.34581 0.35529 0.35747 0.36107 0.38850 0.39785 0.39920 0.41070 0.41657 0.42310 0.43365 0.43712 0.47246 0.47763 0.50147 0.52240 0.52670 0.53414 0.55015 0.56573 0.57066 0.59290 0.60443 0.61653 0.63513 0.64032 0.64309 0.65687 0.67710 0.68661 0.70585 0.71066 0.72268 0.75372 0.77193 0.79400 0.81436 0.84403 0.89876 0.90579 0.91949 0.93200 0.97644 0.98349 0.99244 0.99916 1.00886 1.02482 1.08651 1.09998 1.21395 1.35773 1.35839 1.40507 1.44284 1.44446 1.44856 1.50482 1.52001 1.53993 1.59637 1.61071 1.63980 1.66617 1.69928 1.72278 1.72730 1.75479 1.78977 1.79368 1.80912 1.81645 1.82522 1.83504 1.84355 1.85995 1.96277 2.00615 2.03779 2.04521 2.05077 2.15470 2.25160 2.25334 2.25665 2.27636 2.27843 2.28948 2.40644 2.44770 2.56849 2.62384 2.67425 2.69431 2.76318 18.88867 18.92648 19.11375 56.70454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Si H H H Si H H H Si H H H B H H I -0.765470 0.481015 -0.060935 -0.047811 -0.007493 0.459842 -0.056477 -0.036582 -0.017791 0.467413 -0.025897 -0.008811 -0.064895 -0.020594 -0.028911 -0.019132 -0.247473 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 14 17 N Si Si Si B I -0.765470 0.364777 0.348992 0.367811 -0.068636 -0.247473 0.00000 -2.04036358e+00 5.38976457e-02 6.55613263e-01 1.39234428e+02 -5.62896648e-01 1.03837017e+02 4.22294507e+00 1.30522473e+00 1.06096022e+02 -4.5247 -4.3293 -1.9833 -0.0034 -0.0032 -0.0025 74.7387 114.5006 141.7022 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 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.7341 114.4946 141.7021 177.4302 189.0018 204.7927 212.2285 260.2829 263.4253 276.2845 472.4090 532.9499 601.0371 620.4979 633.0322 639.6816 674.5842 685.1827 743.5849 843.4650 854.6873 867.6091 917.8417 927.5432 938.2799 942.4096 945.1649 956.6887 969.0485 974.8776 989.5621 1052.2980 1100.5758 1189.2956 2267.0834 2272.2785 2278.1955 2280.6385 2285.1606 2288.3235 2302.5151 2306.1961 2306.6451 2498.1907 2572.2053 4.4750 6.7503 6.9614 2.5309 1.4638 2.3629 2.0861 1.3398 1.4776 1.6551 5.3985 4.5745 2.0333 1.3897 1.3134 1.1858 1.2160 1.2007 1.3068 2.0600 1.7915 2.5306 1.0821 1.0856 1.0666 1.0581 1.0533 1.0420 1.0448 1.0529 1.1622 1.4379 1.2279 1.0886 1.0351 1.0246 1.0468 1.0323 1.0403 1.0296 1.0505 1.0504 1.0528 1.0515 1.1238 0.0147 0.0521 0.0824 0.0469 0.0308 0.0584 0.0554 0.0535 0.0604 0.0744 0.7098 0.7655 0.4328 0.3153 0.3101 0.2859 0.3260 0.3321 0.4257 0.8635 0.7710 1.1223 0.5371 0.5503 0.5533 0.5537 0.5544 0.5619 0.5781 0.5896 0.6705 0.9381 0.8763 0.9072 3.1346 3.1170 3.2011 3.1634 3.2008 3.1765 3.2812 3.2917 3.3005 3.8665 4.3809 0.5244 3.1505 6.2916 1.8522 1.4458 2.1366 3.7242 1.6592 1.8472 4.5933 8.8768 2.6345 29.2993 5.3790 6.0975 1.5266 8.4899 0.5213 30.8736 355.0598 234.9503 256.9746 51.1580 98.6416 109.5223 125.9919 95.7246 18.2454 94.6007 71.8091 60.2067 80.8499 243.0346 25.1422 35.6730 17.1223 47.2761 212.9571 49.2509 28.7188 63.9443 41.0899 72.5565 115.4891 109.7186 0.01 0.07 -0.04 0.20 0.03 -0.07 0.25 -0.08 -0.02 0.19 0.02 -0.07 0.25 0.09 -0.18 -0.12 -0.05 0.07 -0.05 -0.28 0.12 -0.33 -0.02 0.15 -0.06 0.04 0.01 -0.03 0.11 -0.06 -0.02 0.16 -0.04 -0.05 0.10 -0.10 -0.04 0.09 -0.08 0.00 0.23 -0.07 -0.02 0.33 -0.26 0.05 0.38 0.10 -0.01 -0.05 0.03 0.07 -0.06 -0.08 0.04 -0.06 -0.07 0.15 -0.03 0.01 -0.09 -0.00 -0.02 0.04 -0.13 -0.19 -0.01 0.04 0.08 0.04 0.16 0.22 0.10 0.01 0.02 -0.21 0.00 0.10 0.30 -0.03 -0.15 0.23 -0.03 -0.11 0.35 -0.10 -0.23 0.34 0.12 -0.14 0.00 -0.17 -0.11 0.05 -0.23 0.02 0.01 -0.26 -0.21 -0.09 0.04 0.05 0.06 0.03 0.04 0.25 0.01 0.09 0.33 -0.03 0.16 0.23 -0.08 0.17 0.33 0.14 0.01 0.22 0.07 -0.13 0.11 0.24 -0.25 0.37 0.04 -0.19 0.25 -0.02 -0.08 -0.03 -0.02 0.11 -0.05 -0.06 0.10 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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) 0 1-A -1252.1786436 1.748E-9 6.579E-6 0.1085413 0.1192261 -1252.0594175 -1252.0584733 -1252.1071733 1.3605434,1.2790023,-2.6395457,0.1394696,-0.7339524,0.6244699 C01 [X(B1H11I1N1Si3)] 0.3903431 -0.542221 -2.0370189 -1.3438889 0.0126635 0.0266105 0.0471561 -1.3491358 -0.0208797 0.1338399 -0.1370817 -1.5494034 1.3246323 0.4186509 0.2807479 0.3370105 1.1445277 0.1213472 0.2208102 0.1957661 1.1105327 -0.2277322 -0.0385883 -0.0282136 -0.0293748 -0.2256952 0.0061152 -0.0478636 -0.024729 -0.2664146 -0.2281794 -0.0180551 -0.0182849 -0.0360279 -0.2413886 -0.0222121 -0.0074187 -0.0230052 -0.1967245 -0.2066589 -0.0427532 -0.0357996 -0.0124377 -0.1778471 -0.0002889 -0.0127262 0.0024322 -0.161981 1.521595 -0.3460578 -0.2633066 -0.3216276 1.0470638 0.179193 -0.3224405 0.1948435 1.1578293 -0.2598131 0.0342645 0.0207011 0.0277101 -0.2132207 -0.0303839 0.0511829 -0.0500855 -0.2759813 -0.2571153 0.0344672 0.0316497 0.0091245 -0.2071838 -0.0076218 0.0256838 -0.0129432 -0.1919697 -0.2276597 0.0258423 0.0240525 0.0496946 -0.2090305 -0.0258692 0.0259343 -0.0202259 -0.1880812 0.8641791 -0.0295511 -0.159683 -0.0090725 1.4704271 -0.229916 -0.1152797 -0.2765236 1.322446 -0.1801968 0.0064349 0.0024737 -0.0175978 -0.2331458 0.0452456 0.0029859 0.021273 -0.2367226 -0.1793864 -0.0162356 0.029287 -0.0040341 -0.2207819 0.0439346 0.0225281 0.0265457 -0.2053385 -0.2039419 0.0082355 0.039194 0.0150142 -0.242011 -0.0190347 0.0282927 0.0439763 -0.2908335 0.4727937 -0.2795686 -0.2609516 -0.2571217 0.5735029 0.2857689 -0.2491666 0.2960425 0.9540631 -0.1296115 -0.0155438 0.0191914 0.0095309 -0.3486856 -0.0325852 0.0288865 -0.0480823 -0.1996612 -0.3615392 0.0782193 0.0570922 0.0358097 -0.1348197 -0.0913302 0.0601568 -0.0651635 -0.2081071 -0.3774766 0.1675753 0.2352392 0.1562437 -0.4325757 -0.201483 0.1545942 -0.1230396 -0.5736524 111.0126238|-8.9334114|114.0865508|-12.0118924|11.9112908|124.0682928 0.000005764 -0.000010177 0.000008517 -0.000001064 0.000007890 0.000008330 0.000003779 0.000000639 -0.000002898 -0.000004111 -0.000001270 -0.000001873 0.000000488 -0.000006546 -0.000000269 -0.000013482 0.000014233 -0.000009356 0.000005029 0.000003970 -0.000000678 0.000005411 -0.000005630 0.000005666 -0.000000281 -0.000002482 0.000002407 0.000006162 -0.000010769 -0.000007494 -0.000008168 0.000002186 -0.000012014 0.000002144 0.000002438 0.000010106 -0.000000865 0.000006557 0.000000970 0.000016322 -0.000003999 0.000008147 -0.000010642 0.000003333 -0.000000122 -0.000006935 0.000001506 -0.000003360 0.000000450 -0.000001878 -0.000006078 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-.0209,.0632,.2225;-1.4662,-.9521,-.2379;-1.7779,-.6291,-1.6586;-1.0387,-2.3687,-.1243;-2.5968,-.6069,.6486;1.5457,-.7025,-.3304;1.3601,-1.0684,-1.7627;2.6029,.3275,-.1936;1.7959,-1.9128,.4821;-.1225,1.781,-.4129;-1.5381,2.2116,-.4057;.7952,2.6376,.366;.3522,1.6698,-1.8234;.1218,-.0396,1.8626;-.2614,-1.1492,2.1867;1.285,.1908,2.143;-1.1845,1.4841,2.9051; Gaussian 16 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 C1[X(BH11INSi3)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-.0209,.0632,.2225;-1.4662,-.9521,-.2379;-1.7779,-.6291,-1.6586;-1.0387,-2.3687,-.1243;-2.5968,-.6069,.6486;1.5457,-.7025,-.3304;1.3601,-1.0684,-1.7627;2.6029,.3275,-.1936;1.7959,-1.9128,.4821;-.1225,1.781,-.4129;-1.5381,2.2116,-.4057;.7952,2.6376,.366;.3522,1.6698,-1.8235;.1218,-.0396,1.8626;-.2614,-1.1492,2.1867;1.285,.1908,2.143;-1.1845,1.4841,2.9051; chk=NSiH3_BH2_I.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 28 1 1 1 28 1 1 1 28 1 1 1 11 1 1 127 14.0030740 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 27.9769284 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 2 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 5 4.5500000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 12.2500000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 392 A 392 605 440 45 45 602.6588156184 17 17 17 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 Grimme-D2 -0.0137779346 0.000000 1.825352 0.000000 2.665560 1.489956 0.000000 2.659088 1.484045 2.434476 0.000000 2.695543 1.477577 2.448302 2.475687 0.000000 1.829295 3.023673 3.579923 3.081930 4.257713 0.000000 2.670027 3.213559 3.170338 3.182774 4.656694 1.489899 0.000000 2.669651 4.265771 4.717259 4.531645 5.349664 1.482287 2.440303 0.000000 2.696753 3.475957 4.359127 2.934377 4.585705 1.479024 2.437618 2.475196 0.000000 1.834306 3.050561 3.178169 4.259423 3.598686 2.992874 3.484123 3.096495 4.257313 0.000000 2.704071 3.168988 3.114008 4.616048 3.190023 4.243485 4.582490 4.554334 5.377131 1.479611 0.000000 2.704463 4.285442 4.625114 5.354193 4.702377 3.493523 4.311055 2.986215 4.660574 1.477403 2.494214 0.000000 2.627985 3.563040 3.138428 4.596910 4.471124 3.046493 2.918397 3.086002 4.498233 1.492479 2.424201 2.434471 0.000000 1.649443 2.786826 4.044158 3.274038 3.030928 2.697443 3.966697 3.243178 2.866528 2.924350 3.601143 3.140189 4.069632 0.000000 2.320729 2.714563 4.166115 2.726192 2.848491 3.130713 4.270142 4.006336 2.778734 3.919552 4.432300 4.332609 4.940098 1.217838 0.000000 2.325938 3.813711 4.950393 4.134251 4.235377 2.642735 4.104426 2.686116 2.728541 3.322999 4.306900 3.063429 4.334788 1.218532 2.046744 0.000000 3.250997 3.986585 5.064135 4.903329 3.385084 4.764846 5.897361 5.028272 5.127583 3.496418 3.408218 3.420068 4.975474 2.261609 2.881354 2.889917 0.000000 BH11INSi3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.97867 AuxInfo=1/0/N:14,17,1,2,6,10/E:(4,5,6)/CRV:1.4,3.4/rA:17nN4SiHHHSiHHHSiHHHB4HHI/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;s14;s14;s14;/rC:-1.3221,-.014,-.0214;-1.6041,-1.6885,.6482;-2.4918,-1.5286,1.8341;-2.3095,-2.4521,-.411;-.3039,-2.2776,1.03;-2.7057,.5284,-1.088;-3.9595,.2683,-.3264;-2.5323,1.9828,-1.3156;-2.6855,-.2679,-2.3342;-1.0273,1.2383,1.2861;-.2931,.6022,2.4021;-.3591,2.4119,.687;-2.3989,1.6072,1.7445;-.0941,-.1463,-1.1148;-.1847,-1.249,-1.6236;-.2034,.7789,-1.9002;1.9277,-.0026,-.1115; 1.7223686 0.5208896 0.5075296 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 439 439 439 439 439 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1252.45691026781 -1252.48954887170 -0.032638603892 -1252.59154360546 -0.101994733759 -1252.59184713514 -0.000303529675 -1252.59193040573 -0.000083270587 -1252.59193639448 -0.000005988755 -1252.59193660577 -0.000000211287 -1252.59193665370 -0.000000047937 -1252.59193665603 -0.000000002322 -1252.59193665635 -0.000000000321 -1252.59193665639 -0.000000000045 -1252.59193665637 0.000000000018 -1252.59193666 12 1.065663347626e+03 -4.103637466202e+03 1.182737144236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572467224 LenY= 1572273183 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT813.100S 2025-06-18T17:47:03.000 -66.31012 -66.30729 -66.30619 -14.49198 -6.91639 -6.86520 -5.43546 -5.43279 -5.43144 -4.93268 -4.92664 -4.92586 -3.78089 -3.77855 -3.77821 -3.77820 -3.77693 -3.77598 -3.77541 -3.77464 -3.77400 -1.96759 -1.96581 -1.96508 -1.95986 -1.95985 -0.99967 -0.75570 -0.68452 -0.68193 -0.65078 -0.59891 -0.52524 -0.52106 -0.49019 -0.47209 -0.46435 -0.45091 -0.44891 -0.44472 -0.43467 -0.40479 -0.36006 -0.31290 -0.30420 0.02275 0.07060 0.07324 0.07546 0.08115 0.08480 0.08944 0.09705 0.10831 0.11633 0.13421 0.13943 0.15097 0.16205 0.18114 0.18706 0.18773 0.19152 0.19806 0.19993 0.21879 0.24058 0.24158 0.24658 0.24914 0.25658 0.26040 0.26609 0.27839 0.28600 0.28986 0.30157 0.30754 0.32853 0.33684 0.34027 0.35028 0.36689 0.37036 0.38088 0.39441 0.40443 0.41710 0.42338 0.43077 0.43861 0.45987 0.46368 0.46928 0.47239 0.47461 0.48133 0.51045 0.52365 0.53679 0.54605 0.56567 0.57578 0.59832 0.61312 0.61975 0.63727 0.64321 0.65085 0.67026 0.68051 0.68397 0.69490 0.71489 0.73207 0.73585 0.74910 0.75621 0.77232 0.78447 0.78770 0.80481 0.81128 0.83081 0.83928 0.84391 0.85774 0.86046 0.87877 0.88843 0.91129 0.92613 0.93895 0.96307 0.96548 0.97216 0.98001 0.98666 0.99341 0.99784 1.00706 1.02175 1.02775 1.04192 1.04475 1.05973 1.06283 1.06998 1.07238 1.09153 1.09548 1.11028 1.12984 1.13298 1.16492 1.16640 1.17337 1.18571 1.19928 1.20223 1.21061 1.22596 1.23491 1.24315 1.27235 1.28390 1.29047 1.30540 1.31093 1.32788 1.33839 1.36074 1.36607 1.38382 1.39848 1.41064 1.42684 1.43758 1.44223 1.44743 1.45533 1.47408 1.47625 1.47681 1.48387 1.49455 1.51880 1.52287 1.52715 1.52821 1.53797 1.54812 1.55343 1.56696 1.58611 1.60647 1.61011 1.62677 1.62991 1.63661 1.63894 1.64791 1.65081 1.66435 1.66836 1.67549 1.69889 1.73248 1.74750 1.75860 1.78565 1.80489 1.80943 1.86720 1.88034 1.91159 1.93635 1.94941 1.96739 1.97886 1.98580 2.00472 2.06952 2.14424 2.18476 2.21173 2.24799 2.26868 2.30223 2.38340 2.42907 2.44683 2.48375 2.54014 2.65630 2.70700 2.82099 2.83076 2.88498 2.89722 2.91886 2.93541 2.94773 2.99339 3.01540 3.03320 3.05125 3.17910 3.18704 3.20115 3.21117 3.22882 3.23894 3.24398 3.25147 3.26625 3.27864 3.30098 3.30702 3.31310 3.31859 3.32901 3.34618 3.35586 3.39781 3.41524 3.41986 3.42376 3.42906 3.43342 3.43924 3.45209 3.46352 3.49101 3.50643 3.51119 3.51981 3.52769 3.54589 3.55214 3.56911 3.57516 3.59637 3.61215 3.62690 3.64053 3.65086 3.68576 3.71268 3.73746 3.74692 3.75842 3.76615 3.77721 3.78251 3.79098 3.80637 3.81871 3.82926 3.84441 3.84507 3.85428 3.86822 3.87366 3.87868 3.88915 3.97868 3.99256 4.00605 4.03430 4.05647 4.07660 4.08430 4.10148 4.10784 4.11373 4.12482 4.15539 4.16193 4.17881 4.18642 4.19592 4.20376 4.22583 4.23283 4.24581 4.25144 4.26939 4.27647 4.29724 4.30144 4.31999 4.37450 4.40684 4.43659 4.51998 4.52254 4.53998 4.54929 4.56302 4.59481 4.60751 4.61020 4.61793 4.63168 4.63803 4.65312 4.66110 4.68577 4.72372 4.72890 4.73776 4.77716 4.79373 4.81911 4.84479 4.91541 4.94182 4.96872 5.16137 5.16883 5.21093 5.28143 5.31937 5.45402 5.46206 5.50083 5.56301 5.58529 5.63114 5.67714 5.70691 5.72931 6.84921 6.86436 6.87099 6.92523 6.93160 6.95545 6.97239 6.97859 7.01466 12.34350 12.37726 12.41654 15.33507 32.37472 34.84315 34.86837 35.05582 43.03757 119.79121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N Si H H H Si H H H Si H H H B H H I -0.032849 0.185413 -0.021462 -0.002213 0.022329 0.162531 -0.017328 0.006528 0.013301 0.159182 0.019290 0.024775 -0.020383 -0.338281 0.018892 0.025813 -0.205540 -0.00000 -5.0605 0.1224 1.5058 5.2812 -84.5630 -81.9294 -85.0112 0.2225 2.5308 -0.3855 -0.7284 1.9051 -1.1767 0.2225 2.5308 -0.3855 93.1664 -4.5454 3.2537 27.8428 1.3112 -8.5234 31.0871 4.1752 6.0722 3.8849 -1831.9077 -597.4586 -563.8462 -8.1967 35.4606 11.9225 -4.5822 -2.7395 2.9057 -411.0101 -393.7159 -190.0933 -11.7542 -7.5561 -5.1455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2025-06-18T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1252.5919367 RMSD=3.512e-09 Dipole=0.4080176,-0.5564138,-1.9598746 Quadrupole=1.2750881,1.1826305,-2.4577186,0.2149362,-0.6124796,0.4780478 PG=C01 [X(B1H11I1N1Si3)] 0 -0.0208873095 0.0632317374 0.222539275 0 -1.4662188256 -0.9521260906 -0.2378665938 0 -1.7779120157 -0.6291365218 -1.6586040517 0 -1.0387487071 -2.3687269034 -0.1242838628 0 -2.5968161318 -0.6068701522 0.648576321 0 1.5457080239 -0.7024804031 -0.3304392823 0 1.3601238393 -1.0683709944 -1.7627386632 0 2.6028540282 0.3275162361 -0.1935993479 0 1.7958611627 -1.9127617395 0.4820592919 0 -0.1225244599 1.7809646869 -0.412867561 0 -1.5380634305 2.2115984795 -0.4057110809 0 0.795185723 2.6376374542 0.3660038181 0 0.352230005 1.6697867672 -1.8234496394 0 0.1218122832 -0.0396050387 1.8625765386 0 -0.2614459487 -1.1491928064 2.1867034554 0 1.2850227183 0.1908398162 2.1430345169 0 -1.1844666648 1.4840757725 2.905124536