Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 48 49 223 (5D, 7F) def2SVP 72 72 C1[X(C3H17BNOSi3)] C1[X(C3H17BNOSi3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 161.1057 0 2 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:-3.3409,.4409,-.1089;-4.3945,-.8633,-.7563;-5.2713,-.288,-1.814;-3.5238,-1.9183,-1.3292;-5.2168,-1.3836,.3669;-2.4261,1.0506,-1.501;-3.5264,1.6367,-2.359;-1.5585,2.2236,-1.1936;-1.8423,-.0363,-2.3304;-4.183,1.8762,.5701;-4.9515,1.4348,1.7624;-3.1538,2.8841,.925;-5.1045,2.4277,-.4623;-2.4299,-.1351,.9307;2.3241,-1.2808,1.2982;1.979,-1.287,2.3301;3.1463,-.3175,.8779;3.4446,.516,1.5276;3.6354,-.2817,-.3827;4.3225,.8852,-.7447;5.1843,1.0758,-.0802;4.6941,.7427,-1.7672;3.6601,1.7697,-.7287;2.0567,-2.1128,.6465;-2.6012,-1.2354,1.321;-1.5407,.5113,1.3595; /usr/local/CompChem/Gaussian/g16/g16 Output=NSiH3_BH2_a_OMe_2.log chk=NSiH3_BH2_a_OMe_2.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 18 19 20 21 22 23 24 25 26 14 28 1 1 1 28 1 1 1 28 1 1 1 11 12 1 12 1 16 12 1 1 1 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 15 15 15 16 17 17 19 20 20 20 2 6 10 14 3 4 5 7 8 9 11 12 13 25 26 16 17 24 26 18 19 20 21 22 23 1.7973 1.7739 1.7973 1.4974 1.4894 1.4829 1.4861 1.5134 1.491 1.4867 1.4857 1.4835 1.4897 1.18 1.18 1.0881 1.3344 1.0902 4.0699 1.0981 1.3526 1.4017 1.1048 1.0973 1.1051 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 25 16 16 17 15 15 15 18 17 19 19 19 21 21 22 14 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 20 20 20 20 20 20 26 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 25 26 26 17 24 24 26 18 19 19 20 21 22 23 22 23 23 16 105.6082 116.1639 109.1219 105.2837 111.3018 109.2665 108.6989 108.1291 107.825 110.2472 110.2587 111.5827 101.7153 114.124 112.8959 103.608 104.6143 117.4987 107.9567 107.9337 108.8871 111.6359 110.2508 110.0851 120.0 120.0 120.0 119.8875 118.9963 120.9151 92.6152 121.9343 122.3777 115.6619 116.102 111.754 107.3713 111.637 108.583 108.715 108.6872 119.7555 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|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 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 25 17 24 16 16 24 24 15 15 18 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 14 15 15 15 15 15 15 16 17 17 19 19 19 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 26 26 16 16 17 17 17 17 26 19 19 20 20 20 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 25 26 25 26 25 26 16 16 26 26 18 19 18 19 14 20 20 21 22 23 -58.7878 60.8989 -178.3138 57.4552 177.1419 -62.0707 -178.5284 -58.8417 61.9457 64.6314 175.4947 -46.9175 -58.8007 52.0627 -170.3495 -177.075 -66.2117 71.3761 64.6396 -174.5455 -55.0589 -178.9362 -58.1213 61.3652 -59.3021 61.5128 -179.0007 -9.7646 170.2354 -125.9221 54.0779 118.2285 -61.7715 -144.684 35.3161 97.7023 -87.4034 -3.8113 178.1283 -178.6059 3.3337 81.7046 170.8369 -7.337 58.4048 177.3743 -63.5966 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|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 232 A 223 A 380 232 654.1204699787 26 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 81 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00089 0.00102 0.00145 0.00307 0.00516 0.00753 0.00956 0.01018 0.01949 0.02338 0.02583 0.02846 0.03044 0.04516 0.05084 0.05209 0.06246 0.06829 0.06870 0.07136 0.07551 0.08523 0.10119 0.10161 0.10590 0.10649 0.11493 0.11818 0.13582 0.15200 0.15571 0.15786 0.15959 0.16008 0.16011 0.16041 0.16150 0.16221 0.16347 0.16579 0.16957 0.17149 0.17284 0.17345 0.17460 0.17487 0.17624 0.17665 0.17767 0.18249 0.19921 0.21762 0.22784 0.23622 0.26308 0.26709 0.27913 0.30082 0.32275 0.33149 0.33284 0.33982 0.34004 0.35121 0.35443 0.37187 0.45535 0.54250 0.58123 0.86229 1.23096 -3.05055367e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.39574 3.44673 3.52107 3.01756 2.81608 2.80770 2.80309 2.81156 2.79414 2.79910 2.81307 2.81313 2.86203 2.29333 2.29305 2.05926 2.51487 2.06309 9.73861 2.07440 2.56400 2.66096 2.08350 2.07275 2.08558 2.01317 2.02885 1.92946 2.01905 1.93064 1.46499 1.89806 1.88015 1.89356 1.92341 1.91945 1.94791 1.84358 1.83673 1.82676 1.97120 1.96328 2.00326 1.99349 2.00622 1.73964 2.03682 1.82008 1.81722 2.00198 1.99884 2.13964 2.08447 2.07230 2.12637 0.86458 2.13238 2.14473 2.00570 2.03068 1.94116 1.87097 1.94394 1.90189 1.90620 1.89857 2.51244 -1.00264 1.08184 -3.09008 1.44421 -2.75450 -0.64323 3.07412 -1.12459 0.98668 0.98636 3.07581 -1.08938 -1.46445 0.62500 2.74299 -3.09100 -1.00155 1.11644 0.69331 3.11620 -1.23623 3.13782 -0.72248 1.20827 -1.22568 1.19721 3.12796 -0.17848 2.43078 -2.43019 0.17907 1.84246 -1.83147 -0.15429 2.40820 2.42316 -0.70904 0.01431 -3.09650 -3.13697 0.03540 -0.27777 -2.89152 0.27880 1.14702 -3.05874 -0.98378 0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00001 0.00001 -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 0.00001 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 -0.00002 0.00001 -0.00004 0.00007 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00003 -0.00003 0.00007 -0.00002 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00006 0.00006 0.00009 0.00007 0.00007 0.00010 0.00008 0.00007 0.00010 0.00025 0.00022 0.00018 0.00024 0.00021 0.00017 0.00020 0.00017 0.00013 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 -0.00005 0.00003 -0.00002 -0.00000 0.00003 -0.00005 0.00009 0.00000 0.00006 -0.00002 -0.00052 -0.00063 -0.00003 -0.00007 -0.00004 -0.00004 -0.00000 -0.00000 0.00070 0.00010 0.00010 -0.00010 -0.00010 -0.00010 0.00003 0.00001 -0.00001 -0.00011 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00010 0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00007 -0.00004 0.00003 0.00000 0.00004 -0.00001 0.00005 -0.00004 -0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00010 0.00014 0.00015 0.00010 0.00016 0.00017 0.00013 0.00016 0.00017 0.00013 -0.00009 -0.00004 0.00002 -0.00011 -0.00005 0.00001 -0.00012 -0.00007 -0.00001 -0.00006 0.00004 0.00001 -0.00002 0.00008 0.00005 -0.00002 0.00007 0.00004 -0.00001 0.00012 -0.00002 0.00011 -0.00003 0.00010 -0.00002 0.00012 0.00010 0.00017 0.00004 0.00007 -0.00003 0.00000 0.00004 -0.00010 -0.00007 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00007 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00006 0.00020 0.00020 0.00019 0.00024 0.00024 0.00023 0.00024 0.00024 0.00023 0.00016 0.00018 0.00021 0.00013 0.00015 0.00018 0.00007 0.00010 0.00013 -0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00005 0.00004 0.00002 0.00007 0.00006 0.00011 0.00003 0.00008 -0.00054 -0.00051 0.00007 0.00010 -0.00000 0.00003 -0.00003 0.00000 0.00075 0.00000 0.00003 -0.00010 -0.00009 -0.00010 3.39575 3.44675 3.52102 3.01752 2.81608 2.80769 2.80309 2.81156 2.79413 2.79910 2.81308 2.81313 2.86205 2.29332 2.29304 2.05927 2.51487 2.06308 9.73868 2.07440 2.56401 2.66097 2.08350 2.07275 2.08558 2.01317 2.02885 1.92939 2.01907 1.93066 1.46502 1.89806 1.88016 1.89355 1.92341 1.91947 1.94791 1.84357 1.83672 1.82675 1.97123 1.96325 2.00330 1.99354 2.00621 1.73965 2.03682 1.82004 1.81722 2.00197 1.99882 2.13968 2.08446 2.07231 2.12637 0.86458 2.13239 2.14473 2.00570 2.03068 1.94116 1.87096 1.94394 1.90190 1.90620 1.89857 2.51238 -1.00244 1.08204 -3.08988 1.44445 -2.75426 -0.64300 3.07436 -1.12435 0.98691 0.98652 3.07599 -1.08918 -1.46432 0.62515 2.74317 -3.09092 -1.00145 1.11657 0.69326 3.11619 -1.23626 3.13779 -0.72247 1.20827 -1.22567 1.19725 3.12800 -0.17846 2.43084 -2.43013 0.17918 1.84249 -1.83139 -0.15484 2.40769 2.42323 -0.70894 0.01431 -3.09647 -3.13700 0.03540 -0.27702 -2.89152 0.27883 1.14692 -3.05883 -0.98387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001088 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.063168e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 15 15 15 16 17 17 19 20 20 20 2 6 10 14 3 4 5 7 8 9 11 12 13 25 26 16 17 24 26 18 19 20 21 22 23 1.7969 1.8239 1.8633 1.5968 1.4902 1.4858 1.4833 1.4878 1.4786 1.4812 1.4886 1.4886 1.5145 1.2136 1.2134 1.0897 1.3308 1.0917 5.1535 1.0977 1.3568 1.4081 1.1025 1.0969 1.1036 -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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 25 16 16 17 15 15 15 18 17 19 19 19 21 21 22 14 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 20 20 20 20 20 20 26 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 25 26 26 17 24 24 26 18 19 19 20 21 22 23 22 23 23 16 115.3463 116.2446 110.5499 115.6833 110.6175 83.9376 108.7509 107.7248 108.4929 110.2031 109.9766 111.6072 105.6296 105.2371 104.6654 112.9416 112.4878 114.7785 114.2185 114.948 99.6742 116.7014 104.2831 104.1193 114.7048 114.5252 122.5921 119.4314 118.7342 121.8322 49.5371 122.1763 122.8841 114.9184 116.3495 111.2202 107.1984 111.3795 108.9705 109.217 108.7801 143.9522 -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|-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 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 25 17 24 16 16 24 24 15 15 18 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 14 15 15 15 15 15 15 16 17 17 19 19 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 26 26 16 16 17 17 17 17 26 19 19 20 20 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 25 26 25 26 25 26 16 16 26 26 18 19 18 19 14 20 20 21 22 -57.4468 61.9847 -177.0485 82.7474 -157.8211 -36.8543 176.1341 -64.4344 56.5324 56.5143 176.2309 -62.4172 -83.9068 35.8098 157.1618 -177.101 -57.3844 63.9675 39.7238 178.5452 -70.831 179.7836 -41.395 69.2288 -70.2266 68.5948 179.2187 -10.2262 139.2732 -139.2397 10.2597 105.5652 -104.9354 -8.8404 137.9795 138.8369 -40.6252 0.82 -177.4166 -179.7351 2.0282 -15.9149 -165.6719 15.9738 65.7193 -175.2531 -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|-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 -0.0139122295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:-3.3409,.4409,-.1089;-4.3945,-.8634,-.7563;-5.2712,-.288,-1.8141;-3.5238,-1.9183,-1.3292;-5.2168,-1.3836,.3669;-2.426,1.0506,-1.501;-3.5264,1.6367,-2.359;-1.5585,2.2236,-1.1936;-1.8423,-.0363,-2.3305;-4.183,1.8762,.5701;-4.9515,1.4348,1.7624;-3.1538,2.8841,.925;-5.1045,2.4277,-.4623;-2.4299,-.1351,.9307;2.3241,-1.2808,1.2982;1.979,-1.287,2.3301;3.1463,-.3176,.8779;3.4446,.516,1.5276;3.6354,-.2817,-.3827;4.3225,.8852,-.7447;5.1843,1.0758,-.0802;4.6941,.7427,-1.7672;3.6601,1.7697,-.7287;2.0567,-2.1128,.6465;-2.6012,-1.2354,1.321;-1.5407,.5113,1.3595; 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0.000000 1.796948 0.000000 2.677931 1.490203 0.000000 2.657474 1.485769 2.440797 0.000000 2.668369 1.483330 2.435430 2.455790 0.000000 1.823931 3.059717 3.398389 3.421974 4.314999 0.000000 2.646229 3.329687 2.974432 3.872763 4.650693 1.487813 0.000000 2.632586 4.264627 4.683500 4.735722 5.298342 1.478594 2.472815 0.000000 2.624633 3.368348 3.897128 3.048712 4.703641 1.481218 2.468487 2.493202 0.000000 1.863270 3.108371 3.714597 4.315182 3.250571 3.121582 3.681943 3.176517 4.283346 0.000000 2.821943 3.429027 4.162369 4.672562 2.880751 4.434445 4.966558 4.611230 5.411875 1.488611 0.000000 2.833327 4.423255 5.023424 5.453957 4.678361 3.458941 4.183402 2.828050 4.663437 1.488642 2.534463 0.000000 2.591138 3.424682 3.382993 4.802566 3.701703 3.412955 3.324064 3.602481 4.768708 1.514523 2.371115 2.368503 0.000000 1.596823 2.791651 4.059907 3.210481 3.145165 2.815618 4.041235 3.109669 3.167265 2.322319 2.867094 2.858838 3.645615 0.000000 5.343781 6.652940 7.079717 6.479968 7.872445 3.791223 4.567279 3.179828 3.460182 6.282073 7.633665 5.787479 6.756566 5.432764 0.000000 6.254440 7.640109 8.125735 7.464008 8.800641 4.791228 5.602186 3.997128 4.487072 7.048889 8.375370 6.382527 7.588155 6.175962 1.089715 0.000000 5.363232 6.589947 6.734727 6.553688 7.900164 3.609374 3.950215 3.115697 3.539516 6.265699 7.703752 5.853000 6.436878 5.821516 1.330811 2.093739 0.000000 6.282516 7.531359 7.558327 7.571353 8.839100 4.524704 4.657192 3.911269 4.594626 7.023992 8.492977 6.498957 7.059903 6.795677 2.128841 2.450963 1.097727 0.000000 4.576079 5.597902 5.554255 5.620298 6.976462 2.752352 2.749391 2.739490 2.801524 5.623561 7.052559 5.497122 5.608319 5.352847 2.360659 3.336900 1.356808 2.073882 0.000000 5.429731 6.231958 5.851518 6.335606 7.639238 3.675752 3.073277 3.817038 3.868202 6.390947 7.815546 6.355321 6.054272 6.451216 3.589890 4.435725 2.349407 2.478409 1.408121 0.000000 6.298555 6.970152 6.580019 6.884823 8.420366 4.532441 3.986923 4.749979 4.425083 7.397461 8.802572 7.388456 7.101423 7.264105 3.879542 4.631584 2.704094 2.686670 2.079008 1.102541 0.000000 5.028903 5.591039 5.012781 5.769920 6.996050 3.438694 2.462036 3.920582 3.744877 6.033353 7.387004 6.228750 5.538191 6.248725 4.378066 5.320811 3.250536 3.531407 2.024663 1.096855 1.790236 0.000000 5.927804 6.880107 6.453458 7.159739 8.217184 4.230184 3.581943 4.064141 4.688454 6.601592 8.058298 6.391202 6.147229 6.947096 3.957387 4.643892 2.640300 2.375869 2.081797 1.103643 1.798511 1.789008 0.000000 4.672234 5.911024 6.503562 5.620413 7.088785 3.299093 4.324875 2.913008 2.710800 5.777438 7.035684 5.432688 6.419434 4.607895 1.091738 1.877030 2.120273 3.106970 2.652023 4.019707 4.361868 4.599188 4.568965 0.000000 2.375385 2.806168 4.258383 3.014113 2.719872 3.810907 4.931332 4.296941 3.907191 3.063080 3.049214 3.821779 4.364024 1.213578 6.426802 7.159355 6.878715 7.891030 6.372672 7.449323 8.204833 7.173427 8.022375 5.511328 0.000000 2.372943 3.784852 4.957088 3.956149 4.329172 2.819014 4.253615 2.692769 2.975469 3.054554 3.830884 3.032280 4.345838 1.213431 4.522914 5.153453 5.110934 6.083197 4.903201 6.151983 6.913968 6.157421 6.621192 3.685687 2.128760 0.000000 C3H17BNOSi3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:1.6541,.0564,-.1553;2.574,-1.3846,-.709;2.2744,-2.5239,.2037;2.1281,-1.7026,-2.0901;4.0217,-1.065,-.6623;-.1543,-.1613,-.0591;-.3706,-1.3235,.8443;-.6691,1.107,.4999;-.573,-.441,-1.4521;2.423,1.0447,1.2244;3.8998,1.1978,1.1164;1.6539,2.2505,1.6372;2.2309,.0736,2.3707;2.0204,1.331,-1.0447;-3.4096,1.5021,-1.0638;-4.0672,2.3618,-1.19;-3.681,.6044,-.1196;-4.5581,.6911,.5348;-2.8832,-.4638,.1324;-3.4385,-1.4849,.9274;-4.2796,-1.9783,.413;-2.6473,-2.2232,1.1062;-3.786,-1.094,1.8992;-2.5379,1.408,-1.7143;2.9681,1.1762,-1.7869;1.0739,2.0342,-1.3312; 1.5089145 0.3950082 0.3703484 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 26 MxSgA2= 26. 1 0.7536 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 N Si H H H Si H H H Si H H H B C H C H O C H H H H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 13 1 13 1 17 13 1 1 1 1 1 1 -0.03718 0.00848 -0.00036 -0.00018 0.00054 0.02994 0.00685 0.00296 -0.00036 0.06260 0.00001 0.00143 0.00986 0.07932 0.00029 0.00002 0.00021 -0.00001 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00005 -0.01002 -0.01101 -12.01248 -7.53889 -1.58981 -0.81301 2.43555 -26.60930 30.63673 13.24396 -1.62766 -55.63382 0.05236 6.39647 44.08408 113.76933 0.32917 0.10556 0.23464 -0.05766 -0.05985 -0.00444 0.01669 -0.00247 0.01307 0.23920 -44.79418 -49.21240 -4.28635 -2.69006 -0.56728 -0.29010 0.86906 -9.49486 10.93195 4.72578 -0.58079 -19.85153 0.01868 2.28242 15.73029 40.59573 0.11746 0.03766 0.08373 -0.02057 -0.02136 -0.00159 0.00596 -0.00088 0.00467 0.08535 -15.98368 -17.56021 -4.00693 -2.51470 -0.53030 -0.27119 0.81241 -8.87591 10.21931 4.41771 -0.54293 -18.55744 0.01747 2.13363 14.70486 37.94936 0.10980 0.03521 0.07827 -0.01923 -0.01996 -0.00148 0.00557 -0.00082 0.00436 0.07979 -14.94173 -16.41549 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 -0.000540 0.004006 0.002320 -0.001841 0.002913 0.018662 -0.001185 -0.002635 -0.001644 -0.027796 0.004649 -0.003331 0.000815 0.001548 0.002123 0.001900 0.002207 0.001168 0.001740 0.000688 0.000538 0.000490 0.000697 0.001998 -0.024757 0.015482 -0.016497 -0.012150 -0.003262 -0.001899 -0.001013 0.003034 0.001740 0.005664 -0.003116 -0.000125 -0.004915 0.004891 0.000669 -0.198024 -0.001173 -0.000936 -0.000821 -0.000645 -0.000690 -0.000283 -0.000231 -0.000217 -0.000196 -0.000902 0.031609 -0.030541 0.017037 0.008144 0.000942 0.003740 -0.001900 -0.021695 -0.000555 -0.003029 0.004760 0.027921 0.000267 -0.001560 -0.001484 0.196476 -0.000951 -0.000964 -0.001386 -0.000524 -0.001050 -0.000405 -0.000306 -0.000273 -0.000501 -0.001096 -0.006852 0.015059 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 0.012444 0.010145 -0.000378 0.000522 0.003513 0.030156 -0.001779 0.001616 -0.000103 0.008117 -0.004199 -0.002117 -0.003647 0.024709 -0.000164 -0.000885 -0.000723 0.000231 -0.000335 0.000376 0.000246 0.000295 0.000591 -0.000975 0.004025 0.022943 0.033841 0.015919 -0.002961 -0.004506 -0.002992 0.000590 -0.001186 -0.000065 0.001765 0.005359 0.004613 0.000050 -0.000660 0.289659 -0.000247 -0.000723 -0.000092 -0.000373 0.000261 0.000139 0.000018 0.000218 0.000082 0.000576 0.023110 -0.004863 0.011712 0.010500 0.000583 -0.003472 -0.001351 -0.006766 0.002921 0.001244 0.005354 -0.038064 0.000489 -0.003874 0.000096 0.022772 0.000043 0.000247 -0.000004 -0.000097 0.000038 0.000049 0.000006 0.000085 0.000044 -0.000179 -0.005549 -0.012808 0.7894 -0.3475 -0.506 0.1349 0.9024 -0.4092 0.5989 0.2548 0.7593 -0.0277 -0.0199 0.0477 -1.069 -0.769 1.838 -0.381 -0.275 0.656 -0.356 -0.257 0.613 1 N 14 -0.2908 0.9352 -0.2018 0.7252 0.0778 -0.6842 0.6241 0.3453 0.7008 -0.0176 -0.0099 0.0275 1.864 1.053 -2.917 0.665 0.376 -1.041 0.622 0.351 -0.973 2 Si 29 -0.0069 0.9902 -0.1395 0.6275 0.1129 0.7704 0.7786 -0.0822 -0.6221 -0.0033 -0.0014 0.0047 -1.783 -0.738 2.521 -0.636 -0.263 0.9 -0.595 -0.246 0.841 3 H 1 0.6847 0.4859 0.5432 -0.5905 0.8067 0.0228 -0.4271 -0.3364 0.8393 -0.005 -0.0024 0.0074 -2.692 -1.269 3.962 -0.961 -0.453 1.414 -0.898 -0.423 1.321 4 H 1 0.5616 -0.4068 0.7205 -0.179 0.7905 0.5858 0.8078 0.4579 -0.3712 -0.0035 -0.0028 0.0063 -1.851 -1.499 3.35 -0.661 -0.535 1.195 -0.618 -0.5 1.118 5 H 1 -0.3698 0.5435 0.7536 0.495 -0.5711 0.6548 0.7863 0.6152 -0.0579 -0.0269 -0.0153 0.0422 2.85 1.628 -4.478 1.017 0.581 -1.598 0.951 0.543 -1.494 6 Si 29 -0.0342 -0.5725 0.8192 0.936 0.2691 0.2271 -0.3504 0.7745 0.5266 -0.0025 -0.002 0.0045 -1.359 -1.059 2.417 -0.485 -0.378 0.863 -0.453 -0.353 0.806 7 H 1 0.5204 -0.2069 0.8285 0.835 -0.0799 -0.5444 0.1788 0.9751 0.1312 -0.0034 -0.0027 0.0061 -1.804 -1.466 3.27 -0.644 -0.523 1.167 -0.602 -0.489 1.091 8 H 1 0.207 0.8622 -0.4624 0.9648 -0.2582 -0.0495 0.1621 0.4359 0.8853 -0.006 -0.0017 0.0077 -3.208 -0.911 4.119 -1.145 -0.325 1.47 -1.07 -0.304 1.374 9 H 1 0.7273 -0.5641 -0.3909 0.6863 0.5953 0.4179 -0.003 -0.5723 0.8201 -0.037 -0.0175 0.0545 3.922 1.856 -5.778 1.399 0.662 -2.062 1.308 0.619 -1.927 10 Si 29 0.4243 0.848 -0.3177 -0.3152 0.4672 0.8261 0.8489 -0.2503 0.4655 -0.0072 -0.0012 0.0084 -3.841 -0.649 4.491 -1.371 -0.232 1.602 -1.281 -0.217 1.498 11 H 1 0.7581 0.3909 0.522 -0.6255 0.2095 0.7516 -0.1844 0.8963 -0.4034 -0.0044 -0.0027 0.0071 -2.341 -1.431 3.772 -0.835 -0.511 1.346 -0.781 -0.477 1.258 12 H 1 0.6899 0.6772 0.256 -0.116 -0.2456 0.9624 0.7146 -0.6936 -0.0909 -0.003 -0.0014 0.0044 -1.606 -0.762 2.368 -0.573 -0.272 0.845 -0.536 -0.254 0.79 13 H 1 0.7074 -0.5244 -0.4738 0.3993 0.8497 -0.3443 0.5832 0.0544 0.8105 -0.2108 -0.1956 0.4064 -36.089 -33.496 69.585 -12.877 -11.952 24.83 -12.038 -11.173 23.211 14 B 11 0.0385 0.9892 -0.1415 0.0864 0.1378 0.9867 0.9955 -0.0502 -0.0801 -0.0012 -0.001 0.0022 -0.159 -0.13 0.289 -0.057 -0.046 0.103 -0.053 -0.043 0.096 15 C 13 0.1411 0.8745 -0.4641 0.3231 0.4024 0.8566 0.9358 -0.2708 -0.2258 -0.0012 -0.0011 0.0023 -0.646 -0.598 1.243 -0.23 -0.213 0.444 -0.215 -0.199 0.415 16 H 1 0.0361 0.052 0.998 0.219 0.974 -0.0587 0.9751 -0.2207 -0.0238 -0.0014 -0.001 0.0024 -0.187 -0.132 0.318 -0.067 -0.047 0.114 -0.062 -0.044 0.106 17 C 13 -0.0209 0.8935 0.4486 0.2426 -0.4308 0.8692 0.9699 0.127 -0.2077 -7.0E-4 -6.0E-4 0.0013 -0.373 -0.309 0.682 -0.133 -0.11 0.243 -0.124 -0.103 0.228 18 H 1 -0.1125 -0.1884 0.9756 0.1113 0.9733 0.2008 0.9874 -0.1312 0.0886 -0.0011 -7.0E-4 0.0018 0.079 0.052 -0.131 0.028 0.019 -0.047 0.026 0.017 -0.044 19 O 17 -0.0557 -0.1961 0.979 -0.3378 0.9264 0.1663 0.9396 0.3215 0.1178 -4.0E-4 -4.0E-4 8.0E-4 -0.057 -0.055 0.112 -0.02 -0.02 0.04 -0.019 -0.018 0.037 20 C 13 0.038 -0.2031 0.9784 -0.2789 0.9381 0.2055 0.9596 0.2807 0.021 -3.0E-4 -3.0E-4 6.0E-4 -0.164 -0.162 0.326 -0.058 -0.058 0.116 -0.055 -0.054 0.109 21 H 1 -0.0438 -0.5104 0.8588 -0.4099 0.7931 0.4505 0.9111 0.3323 0.244 -3.0E-4 -3.0E-4 7.0E-4 -0.178 -0.171 0.35 -0.064 -0.061 0.125 -0.059 -0.057 0.117 22 H 1 0.0184 -0.1735 0.9847 -0.4488 0.8786 0.1632 0.8934 0.4449 0.0618 -5.0E-4 -5.0E-4 0.001 -0.27 -0.262 0.532 -0.096 -0.093 0.19 -0.09 -0.087 0.177 23 H 1 0.084 0.6969 0.7122 -0.3233 -0.657 0.6811 0.9426 -0.2875 0.1702 -0.0012 -0.0012 0.0024 -0.642 -0.638 1.28 -0.229 -0.228 0.457 -0.214 -0.213 0.427 24 H 1 0.8195 -0.0885 -0.5663 0.5729 0.0967 0.8139 0.0173 0.9914 -0.1299 -0.0412 0.0088 0.0324 -21.962 4.672 17.291 -7.837 1.667 6.17 -7.326 1.558 5.768 25 H 1 6.70598274e-01 -1.29696383e+00 -3.27604902e-01 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 7 14 1 1 1 14 1 1 1 14 1 1 1 5 6 1 6 1 8 6 1 1 1 1 1 1 -0.022067626 0.010086112 -0.025058343 -0.012388639 -0.014970591 0.002980398 0.000469933 0.001468229 0.001140222 0.000989292 0.001145671 0.000942376 0.000766754 0.001037717 -0.000310741 0.008656634 0.013008942 -0.031766903 0.004942163 -0.000047624 0.000913914 0.002371113 -0.007358971 0.004593955 0.003490545 -0.000586448 0.007545684 -0.012548962 0.006376484 0.020206259 0.000389515 -0.000826397 -0.001615914 0.000185138 -0.000871999 -0.001671905 -0.000683695 0.001639242 -0.000565363 0.023910320 -0.009562768 0.019588051 0.006757609 -0.000192205 0.001339327 -0.001374281 0.000763291 0.000643875 -0.005354305 -0.001013921 -0.003514991 0.000654338 -0.000085487 0.000379810 0.001039072 0.000210804 0.002172316 -0.000573809 -0.000296497 0.000358245 0.000220825 0.000221568 -0.000073648 0.000040099 0.000066938 -0.000014226 0.000387307 0.000037371 -0.000157168 -0.002014063 0.000413313 -0.001311701 -0.007783770 -0.014375403 0.001566325 0.009518492 0.013712629 0.001690147 0.031766903 0.008290592 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7539 0.7541 0.7542 0.7542 0.7541 0.7542 0.7542 0.7540 0.7542 0.7542 0.7538 0.7533 0.7534 0.7537 0.7536 0.7532 0.7532 0.7532 0.7529 0.7532 0.7530 0.7530 0.7529 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 open 1 1 1 -1147.21127005810 -1147.21127136103 -0.000001302928 -1147.21127147200 -0.000000110972 -1147.21127147713 -0.000000005130 -1147.21127147743 -0.000000000302 -1147.21127147748 -0.000000000047 -1147.21127147748 -0.000000000005 -1147.21127148 7 0.7530 1.141129271648e+03 -4.128829987777e+03 1.132375038304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572750272 LenY= 1572696007 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. 0.7530 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 N Si H H H Si H H H Si H H H B C H C H O C H H H H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 13 1 13 1 17 13 1 1 1 1 1 1 0.10618 0.01656 0.00146 -0.00000 0.00084 0.01256 0.00162 0.00071 0.00001 -0.01863 0.01107 0.01213 0.01694 0.12533 0.00005 0.00000 0.00000 0.00001 0.00030 0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00457 -0.00460 34.30860 -14.71609 6.53158 -0.01202 3.76252 -11.16032 7.23158 3.15334 0.03264 16.55998 49.46202 54.21289 75.71651 179.76566 0.06044 0.00370 0.00462 0.03515 -0.17980 0.07976 0.00592 -0.00238 -0.00197 -0.00263 -20.42979 -20.54441 12.24216 -5.25107 2.33063 -0.00429 1.34256 -3.98228 2.58041 1.12519 0.01165 5.90901 17.64928 19.34451 27.01753 64.14486 0.02157 0.00132 0.00165 0.01254 -0.06416 0.02846 0.00211 -0.00085 -0.00070 -0.00094 -7.28986 -7.33076 11.44412 -4.90876 2.17870 -0.00401 1.25504 -3.72268 2.41220 1.05184 0.01089 5.52381 16.49875 18.08347 25.25631 59.96337 0.02016 0.00123 0.00154 0.01172 -0.05998 0.02661 0.00197 -0.00079 -0.00066 -0.00088 -6.81464 -6.85288 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 -0.031829 0.021018 -0.001999 -0.003548 0.000635 0.017591 0.000850 0.005683 0.003562 -0.063489 0.004947 -0.004963 -0.003667 -0.090373 0.001419 0.000970 0.001266 0.000824 0.001662 0.000801 0.000537 0.000674 0.000615 0.002159 0.011193 0.009092 0.008965 -0.003891 0.003922 0.003932 0.002706 -0.009959 0.000321 -0.003279 -0.001122 -0.039978 -0.008596 -0.005188 -0.000464 -0.058522 -0.000811 -0.000469 -0.000630 -0.000423 -0.000737 -0.000281 -0.000177 -0.000119 -0.000320 -0.001170 -0.024241 -0.002512 0.022864 -0.017127 -0.001924 -0.000384 -0.003342 -0.007632 -0.001172 -0.002404 -0.002440 0.103468 0.003649 0.010151 0.004131 0.148895 -0.000608 -0.000500 -0.000636 -0.000400 -0.000925 -0.000520 -0.000359 -0.000555 -0.000295 -0.000989 0.013048 -0.006580 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 0.067091 -0.018697 -0.000794 -0.000629 -0.004640 -0.008458 0.002686 0.000740 0.003569 -0.003188 -0.003045 -0.004567 0.000578 0.102773 -0.000129 -0.000284 0.000141 0.000085 0.000495 0.000483 0.000433 0.000832 0.000372 -0.000171 0.001811 -0.021765 0.073956 -0.000392 0.000224 -0.001012 -0.000290 -0.015035 -0.001788 -0.002963 0.002363 0.010419 0.007829 -0.004605 -0.000097 0.170395 0.000136 0.000160 -0.000147 -0.000170 -0.000272 -0.000244 -0.000098 -0.000347 -0.000391 0.000668 -0.018564 0.022627 0.105514 0.000586 -0.001277 0.003422 0.000734 0.004924 -0.001506 0.000061 0.000190 -0.063030 -0.003139 0.004024 -0.004232 0.203885 0.000071 -0.000028 -0.000052 -0.000015 -0.000108 -0.000171 -0.000052 -0.000246 -0.000131 -0.000029 0.016663 0.003898 -0.1395 -0.6763 0.7233 0.8861 -0.4113 -0.2136 0.4419 0.6112 0.6566 -0.09 -0.0808 0.1708 -3.473 -3.116 6.589 -1.239 -1.112 2.351 -1.158 -1.039 2.198 1 N 14 -0.0363 -0.0951 0.9948 0.4708 0.8764 0.101 0.8815 -0.4721 -0.0129 -0.0172 -0.0139 0.031 1.821 1.471 -3.293 0.65 0.525 -1.175 0.608 0.491 -1.098 2 Si 29 -0.4461 0.1265 0.886 0.8856 0.2058 0.4165 -0.1296 0.9704 -0.2039 -0.0022 -0.0021 0.0043 -1.184 -1.109 2.292 -0.422 -0.396 0.818 -0.395 -0.37 0.765 3 H 1 0.935 -0.0764 0.3463 -0.3373 -0.4932 0.8019 -0.1095 0.8666 0.4869 -0.0039 -0.0021 0.0059 -2.066 -1.1 3.166 -0.737 -0.393 1.13 -0.689 -0.367 1.056 4 H 1 -0.3227 -0.3443 0.8816 0.7134 0.5237 0.4657 -0.6221 0.7792 0.0766 -0.0035 -0.003 0.0065 -1.879 -1.58 3.459 -0.671 -0.564 1.234 -0.627 -0.527 1.154 5 H 1 0.3264 -0.3233 0.8882 0.3594 0.9116 0.1997 0.8742 -0.2541 -0.4137 -0.0149 -0.0122 0.0272 1.586 1.296 -2.882 0.566 0.462 -1.028 0.529 0.432 -0.961 6 Si 29 0.6198 -0.2057 0.7574 -0.3836 0.7625 0.521 0.6846 0.6135 -0.3937 -0.0022 -0.0021 0.0043 -1.188 -1.099 2.286 -0.424 -0.392 0.816 -0.396 -0.366 0.763 7 H 1 0.2715 -0.6759 0.6852 0.1615 0.7338 0.6599 0.9488 0.0684 -0.3084 -0.0036 -0.0031 0.0067 -1.941 -1.633 3.574 -0.693 -0.583 1.275 -0.647 -0.545 1.192 8 H 1 -0.4784 0.558 0.678 -0.1564 0.7056 -0.6911 0.8641 0.4367 0.2503 -0.004 -0.0021 0.006 -2.108 -1.12 3.228 -0.752 -0.4 1.152 -0.703 -0.374 1.077 9 H 1 0.7918 -0.5541 -0.2568 0.6081 0.7544 0.2473 0.0567 -0.352 0.9343 -0.0646 -0.0632 0.1278 6.857 6.705 -13.562 2.447 2.393 -4.839 2.287 2.237 -4.524 10 Si 29 0.1177 0.9794 0.1638 -0.6848 -0.0394 0.7277 0.7192 -0.1979 0.666 -0.0095 -0.0035 0.013 -5.062 -1.893 6.955 -1.806 -0.676 2.482 -1.689 -0.632 2.32 11 H 1 0.7083 0.7056 0.0213 -0.6363 0.6513 -0.4133 -0.3055 0.2792 0.9103 -0.0097 -0.0033 0.0129 -5.149 -1.75 6.899 -1.837 -0.625 2.462 -1.718 -0.584 2.301 12 H 1 0.8985 -0.3928 -0.1961 0.4375 0.7636 0.4748 -0.0368 -0.5124 0.8579 -0.0039 -0.0028 0.0067 -2.08 -1.475 3.555 -0.742 -0.526 1.268 -0.694 -0.492 1.186 13 H 1 0.2047 0.7844 -0.5854 0.892 -0.3957 -0.2184 0.403 0.4775 0.7807 -0.1839 -0.1777 0.3615 -31.481 -30.421 61.902 -11.233 -10.855 22.088 -10.501 -10.147 20.648 14 B 11 0.073 0.9432 -0.3241 -0.0429 0.3276 0.9438 0.9964 -0.055 0.0644 -8.0E-4 -6.0E-4 0.0014 -0.113 -0.079 0.192 -0.04 -0.028 0.069 -0.038 -0.026 0.064 15 C 13 0.2116 0.903 -0.3738 -0.0254 0.3874 0.9215 0.977 -0.1855 0.1049 -5.0E-4 -5.0E-4 0.001 -0.28 -0.275 0.555 -0.1 -0.098 0.198 -0.093 -0.092 0.185 16 H 1 0.007 0.6742 0.7385 -0.1082 0.7347 -0.6697 0.9941 0.0752 -0.0781 -7.0E-4 -6.0E-4 0.0013 -0.092 -0.081 0.173 -0.033 -0.029 0.062 -0.031 -0.027 0.058 17 C 13 -0.0058 0.911 0.4123 0.1511 -0.4067 0.901 0.9885 0.0675 -0.1353 -4.0E-4 -4.0E-4 9.0E-4 -0.23 -0.225 0.455 -0.082 -0.08 0.162 -0.077 -0.075 0.152 18 H 1 0.0279 0.3638 0.9311 -0.2204 0.9107 -0.3493 0.975 0.1955 -0.1056 -0.001 -8.0E-4 0.0018 0.071 0.059 -0.13 0.025 0.021 -0.046 0.024 0.02 -0.043 19 O 17 -0.0097 0.4732 0.8809 -0.4024 0.8046 -0.4367 0.9154 0.3587 -0.1826 -6.0E-4 -4.0E-4 0.001 -0.082 -0.058 0.139 -0.029 -0.021 0.05 -0.027 -0.019 0.047 20 C 13 -0.369 0.8625 0.3464 0.2327 -0.2751 0.9328 0.8998 0.4248 -0.0992 -4.0E-4 -4.0E-4 8.0E-4 -0.204 -0.197 0.401 -0.073 -0.07 0.143 -0.068 -0.066 0.134 21 H 1 -0.1962 0.6309 0.7507 0.5333 -0.5738 0.6216 0.8229 0.5223 -0.2239 -7.0E-4 -6.0E-4 0.0013 -0.358 -0.334 0.692 -0.128 -0.119 0.247 -0.119 -0.111 0.231 22 H 1 -0.4213 0.8352 -0.3535 0.165 0.4539 0.8757 0.8918 0.3106 -0.329 -5.0E-4 -4.0E-4 9.0E-4 -0.241 -0.233 0.474 -0.086 -0.083 0.169 -0.08 -0.078 0.158 23 H 1 0.0702 0.9928 -0.0969 -0.1927 0.1088 0.9752 0.9787 -0.0497 0.199 -0.0012 -0.0011 0.0023 -0.629 -0.6 1.229 -0.224 -0.214 0.438 -0.21 -0.2 0.41 24 H 1 -0.212 0.8864 -0.4115 0.7497 0.4176 0.5133 -0.6269 0.1997 0.7531 -0.0324 -5.0E-4 0.0329 -17.292 -0.271 17.564 -6.17 -0.097 6.267 -5.768 -0.091 5.859 25 H 1 PT21202.800S 2025-06-20T11:45:26.000 -66.29596 -66.29555 -66.28603 -19.30882 -14.47119 -10.37061 -10.36690 -10.29544 -6.83479 -5.42674 -5.42398 -5.41296 -3.77609 -3.77396 -3.77370 -3.77355 -3.77087 -3.77054 -3.76317 -3.75997 -3.75963 -1.18036 -0.97524 -0.87780 -0.79265 -0.68932 -0.67127 -0.66374 -0.62175 -0.61377 -0.58605 -0.57497 -0.57236 -0.51018 -0.50513 -0.49979 -0.48727 -0.46400 -0.45445 -0.44457 -0.44157 -0.43410 -0.42678 -0.42209 -0.41880 -0.39915 -0.38099 -0.32521 -0.21694 0.06352 0.08463 0.10187 0.10583 0.12458 0.12937 0.13662 0.13704 0.15346 0.15730 0.16093 0.16223 0.17887 0.19018 0.19684 0.20418 0.21008 0.21323 0.22666 0.23207 0.24260 0.26601 0.27929 0.31818 0.33576 0.34879 0.36477 0.36983 0.37152 0.38678 0.39269 0.40363 0.42134 0.42915 0.43277 0.44622 0.45894 0.47186 0.48128 0.49800 0.50107 0.51149 0.52705 0.52982 0.55008 0.56201 0.57038 0.58417 0.59817 0.60078 0.62241 0.62675 0.64222 0.65346 0.65691 0.66791 0.67805 0.68878 0.69157 0.69951 0.71214 0.71411 0.72815 0.73006 0.73732 0.74491 0.75759 0.76425 0.77185 0.77971 0.79253 0.80498 0.83014 0.90108 0.90668 0.93393 0.94652 0.96394 0.97861 0.99125 0.99826 1.01321 1.02425 1.05180 1.09555 1.13507 1.16251 1.16850 1.18927 1.20261 1.28453 1.29421 1.31282 1.33573 1.34818 1.37494 1.42643 1.45037 1.45552 1.47186 1.47743 1.49331 1.51758 1.54861 1.56582 1.58184 1.60281 1.60849 1.63143 1.64707 1.67622 1.68773 1.71608 1.73622 1.74564 1.75810 1.77640 1.79521 1.80261 1.80954 1.81734 1.82832 1.83054 1.84619 1.85324 1.86043 1.86896 1.88172 1.90197 1.91823 1.92768 1.93959 1.95883 1.98488 2.01824 2.04003 2.05096 2.06864 2.07902 2.08675 2.16207 2.16865 2.24174 2.26019 2.27763 2.28460 2.30504 2.30758 2.31973 2.33727 2.35848 2.38517 2.39335 2.48002 2.48450 2.48842 2.50065 2.65711 2.66571 2.67220 2.71481 2.72196 2.75924 2.81550 2.82931 2.86901 2.91613 2.98679 3.02044 3.12808 3.17183 3.24453 3.46881 3.67884 -66.29590 -66.29550 -66.28597 -19.30882 -14.46967 -10.37061 -10.36690 -10.29543 -6.82917 -5.42668 -5.42393 -5.41293 -3.77598 -3.77387 -3.77366 -3.77348 -3.77085 -3.77048 -3.76303 -3.76002 -3.75934 -1.18036 -0.96903 -0.87780 -0.79264 -0.68904 -0.66448 -0.65882 -0.62153 -0.60948 -0.57896 -0.57492 -0.56619 -0.50920 -0.50204 -0.49443 -0.48724 -0.45898 -0.45215 -0.44310 -0.43952 -0.43164 -0.42494 -0.41689 -0.41468 -0.38926 -0.37557 -0.32520 0.02593 0.06656 0.08477 0.10579 0.10802 0.12587 0.13141 0.13787 0.14038 0.15483 0.16044 0.16212 0.16779 0.17992 0.19034 0.20317 0.20725 0.21141 0.21543 0.22934 0.23342 0.24645 0.27112 0.29077 0.31924 0.33728 0.34983 0.36628 0.37206 0.37627 0.39219 0.39306 0.40892 0.42372 0.43294 0.43704 0.44734 0.45984 0.47250 0.48823 0.50029 0.50666 0.51992 0.52976 0.53824 0.55250 0.56469 0.57135 0.58454 0.59886 0.60210 0.62312 0.62845 0.64434 0.65388 0.65811 0.67145 0.67942 0.69094 0.69309 0.70073 0.71224 0.71477 0.72851 0.73166 0.73809 0.74690 0.76125 0.76543 0.77368 0.78072 0.79841 0.80747 0.83470 0.90139 0.91228 0.93471 0.94776 0.96510 0.98149 0.99361 1.00284 1.01478 1.02957 1.05394 1.09584 1.13735 1.17515 1.18021 1.18981 1.21104 1.28478 1.30093 1.31295 1.33812 1.35284 1.38698 1.44998 1.45431 1.45895 1.47793 1.48399 1.49615 1.52223 1.55305 1.56625 1.58185 1.60332 1.60881 1.64018 1.64865 1.67765 1.68912 1.72029 1.73834 1.74573 1.76039 1.77666 1.79848 1.80599 1.81100 1.81957 1.82878 1.83117 1.84656 1.85526 1.86503 1.87406 1.88235 1.90516 1.92093 1.93094 1.94648 1.95888 1.98789 2.02174 2.04407 2.05178 2.06866 2.08008 2.09017 2.16491 2.16928 2.24178 2.26338 2.27861 2.28679 2.30748 2.30814 2.32163 2.33733 2.35849 2.38518 2.39337 2.48343 2.48562 2.49558 2.50067 2.66146 2.67061 2.67898 2.71483 2.72197 2.76696 2.82070 2.82953 2.86902 2.91613 2.98679 3.02045 3.12808 3.17184 3.24453 3.46881 3.67884 2-A. -1.48422090e+00 -1.20314589e+00 6.23544920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7725 -3.0581 1.5849 5.1084 -74.9750 -84.3303 -87.1980 -3.5538 -3.3219 1.7091 7.1928 -2.1626 -5.0302 -3.5538 -3.3219 1.7091 -103.4551 -24.4771 7.8144 -29.9235 -24.2110 24.0267 -23.9374 -6.4524 4.1619 16.8520 -3180.2880 -786.5669 -560.9627 -40.9133 -75.4124 -23.1088 3.1545 -9.0995 7.0329 -646.2880 -663.8515 -218.3848 4.6102 6.9967 -4.1838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1147.2112715 0.752962 0. 0.750007 7.492E-9 2.992E-6 5.5866564,-3.7227463,-1.8639101,2.2667794,2.4685931,1.3327211 C01 [X(C3H17B1N1O1Si3)] 1.5079981 0.4335962 -1.2558727 0.000000320 -0.000005237 0.000007355 -0.000001058 0.000002347 -0.000002616 0.000001085 -0.000000554 -0.000000150 -0.000001161 -0.000000651 -0.000000777 0.000000114 -0.000001096 -0.000000302 0.000000000 0.000000232 0.000010844 -0.000001100 -0.000001185 -0.000002900 0.000000337 -0.000002220 -0.000001618 0.000000137 0.000001513 -0.000002080 0.000002156 -0.000001520 0.000001932 -0.000002291 0.000001041 -0.000000477 -0.000000504 0.000002278 -0.000000131 -0.000001711 0.000001297 0.000000865 0.000004464 -0.000007271 -0.000009674 -0.000002004 -0.000007197 0.000004230 0.000000432 0.000003035 0.000000285 0.000006102 -0.000002695 0.000000979 -0.000000969 0.000000554 0.000000217 -0.000003424 0.000007375 0.000000171 0.000001337 -0.000000934 -0.000000812 0.000000898 0.000002000 0.000000805 0.000000216 0.000000338 -0.000000167 -0.000001285 0.000001044 0.000000473 -0.000001621 0.000003010 -0.000004743 0.000001530 0.000001825 -0.000000708 -0.000002001 0.000002672 -0.000000998 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:-2.7641,.2815,-.0334;-3.7154,-.3609,-1.4159;-3.3764,.4239,-2.6365;-3.3384,-1.7861,-1.601;-5.1579,-.2137,-1.1032;-.9541,.2685,-.258;-.6988,1.046,-1.5005;-.4078,.9197,.9519;-.6046,-1.1634,-.4038;-3.4614,1.7846,.8188;-4.941,1.7636,.9805;-2.6685,2.2721,1.9806;-3.2177,2.8229,-.2565;-3.1682,-.464,1.3196;2.2551,-.7309,1.4957;2.9091,-.8069,2.364;2.5685,.1095,.5125;3.4766,.7256,.5374;1.7797,.2974,-.5754;2.3689,.964,-1.6669;3.1821,.3648,-2.1086;1.5844,1.1102,-2.4194;2.7646,1.9505,-1.3699;1.3525,-1.3443,1.4631;-4.1513,-1.1705,1.2353;-2.234,-.7282,2.0476; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 72 C1[X(C3H17BNOSi3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:-2.7641,.2815,-.0334;-3.7154,-.3609,-1.4159;-3.3764,.4239,-2.6365;-3.3384,-1.7861,-1.601;-5.1579,-.2137,-1.1032;-.9541,.2685,-.258;-.6988,1.046,-1.5005;-.4078,.9197,.9519;-.6046,-1.1634,-.4038;-3.4614,1.7846,.8188;-4.941,1.7636,.9805;-2.6685,2.2721,1.9806;-3.2177,2.8229,-.2565;-3.1682,-.464,1.3196;2.2551,-.7309,1.4957;2.9091,-.8069,2.364;2.5685,.1095,.5125;3.4766,.7256,.5374;1.7797,.2974,-.5754;2.3689,.964,-1.6669;3.1821,.3648,-2.1086;1.5844,1.1102,-2.4194;2.7646,1.9505,-1.3699;1.3525,-1.3443,1.4631;-4.1513,-1.1705,1.2353;-2.234,-.7282,2.0476; 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 18 19 20 21 22 23 24 25 26 14 28 1 1 1 28 1 1 1 28 1 1 1 11 12 1 12 1 16 12 1 1 1 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 1 1 1 1 1 1 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 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_a_OMe_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 15 15 15 16 17 17 19 20 20 20 2 6 10 14 3 4 5 7 8 9 11 12 13 25 26 16 17 24 26 18 19 20 21 22 23 1.7969 1.8239 1.8633 1.5968 1.4902 1.4858 1.4833 1.4878 1.4786 1.4812 1.4886 1.4886 1.5145 1.2136 1.2134 1.0897 1.3308 1.0917 5.1535 1.0977 1.3568 1.4081 1.1025 1.0969 1.1036 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 25 16 16 17 15 15 15 18 17 19 19 19 21 21 22 14 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 20 20 20 20 20 20 26 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 25 26 26 17 24 24 26 18 19 19 20 21 22 23 22 23 23 16 115.3463 116.2446 110.5499 115.6833 110.6175 83.9376 108.7509 107.7248 108.4929 110.2031 109.9766 111.6072 105.6296 105.2371 104.6654 112.9416 112.4878 114.7785 114.2185 114.948 99.6742 116.7014 104.2831 104.1193 114.7048 114.5252 122.5921 119.4314 118.7342 121.8322 49.5371 122.1763 122.8841 114.9184 116.3495 111.2202 107.1984 111.3795 108.9705 109.217 108.7801 143.9522 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|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 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 25 17 24 16 16 24 24 15 15 18 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 14 15 15 15 15 15 15 16 17 17 19 19 19 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 26 26 16 16 17 17 17 17 26 19 19 20 20 20 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 25 26 25 26 25 26 16 16 26 26 18 19 18 19 14 20 20 21 22 23 -57.4468 61.9847 -177.0485 82.7474 -157.8211 -36.8543 176.1341 -64.4344 56.5324 56.5143 176.2309 -62.4172 -83.9068 35.8098 157.1618 -177.101 -57.3844 63.9675 39.7238 178.5452 -70.831 179.7836 -41.395 69.2288 -70.2266 68.5948 179.2187 -10.2262 139.2732 -139.2397 10.2597 105.5652 -104.9354 -8.8404 137.9795 138.8369 -40.6252 0.82 -177.4166 -179.7351 2.0282 -15.9149 -165.6719 15.9738 65.7193 -175.2531 -56.3662 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|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. 0.00060 0.00071 0.00111 0.00146 0.00238 0.00283 0.00325 0.00443 0.00710 0.00965 0.01425 0.01847 0.02168 0.02888 0.03119 0.03703 0.04000 0.04041 0.04230 0.04307 0.04522 0.05061 0.05403 0.06131 0.06883 0.07344 0.08583 0.08630 0.08650 0.09154 0.09619 0.09988 0.10327 0.11772 0.12280 0.12650 0.12927 0.13019 0.13672 0.13988 0.14480 0.16548 0.17525 0.18621 0.18811 0.18901 0.18953 0.18997 0.19070 0.19090 0.19223 0.19431 0.19549 0.20460 0.21485 0.22251 0.23174 0.23517 0.24097 0.25406 0.33421 0.33712 0.34205 0.35391 0.35461 0.36920 0.37344 0.40726 0.46878 0.64408 0.81948 1.16496 Angle between quadratic step and forces= 78.65 degrees. 1 2 0.00046648 0.00000031 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.39574 3.44673 3.52107 3.01756 2.81608 2.80770 2.80309 2.81156 2.79414 2.79910 2.81307 2.81313 2.86203 2.29333 2.29305 2.05926 2.51487 2.06309 9.73861 2.07440 2.56400 2.66096 2.08350 2.07275 2.08558 2.01317 2.02885 1.92946 2.01905 1.93064 1.46499 1.89806 1.88015 1.89356 1.92341 1.91945 1.94791 1.84358 1.83673 1.82676 1.97120 1.96328 2.00326 1.99349 2.00622 1.73964 2.03682 1.82008 1.81722 2.00198 1.99884 2.13964 2.08447 2.07230 2.12637 0.86458 2.13238 2.14473 2.00570 2.03068 1.94116 1.87097 1.94394 1.90189 1.90620 1.89857 2.51244 -1.00264 1.08184 -3.09008 1.44421 -2.75450 -0.64323 3.07412 -1.12459 0.98668 0.98636 3.07581 -1.08938 -1.46445 0.62500 2.74299 -3.09100 -1.00155 1.11644 0.69331 3.11620 -1.23623 3.13782 -0.72248 1.20827 -1.22568 1.19721 3.12796 -0.17848 2.43078 -2.43019 0.17907 1.84246 -1.83147 -0.15429 2.40820 2.42316 -0.70904 0.01431 -3.09650 -3.13697 0.03540 -0.27777 -2.89152 0.27880 1.14702 -3.05874 -0.98378 0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00001 0.00001 -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 0.00001 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 0.00000 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 -0.00002 0.00007 -0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00055 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00000 0.00005 -0.00006 -0.00000 0.00010 -0.00001 -0.00003 -0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00008 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00028 0.00030 0.00026 0.00027 0.00029 0.00025 0.00023 0.00025 0.00021 -0.00003 0.00003 0.00004 -0.00001 0.00005 0.00006 0.00002 0.00008 0.00009 0.00012 0.00023 0.00018 0.00012 0.00023 0.00018 0.00011 0.00022 0.00017 -0.00002 0.00012 -0.00008 0.00006 -0.00008 0.00007 -0.00065 -0.00050 0.00007 0.00011 0.00002 0.00003 -0.00003 -0.00001 0.00099 -0.00020 -0.00019 -0.00060 -0.00061 -0.00062 0.00001 -0.00002 0.00007 -0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00055 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00000 0.00005 -0.00006 -0.00000 0.00010 -0.00001 -0.00003 -0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00008 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00028 0.00030 0.00026 0.00027 0.00029 0.00025 0.00023 0.00025 0.00021 -0.00003 0.00003 0.00004 -0.00001 0.00005 0.00006 0.00002 0.00008 0.00009 0.00012 0.00023 0.00018 0.00012 0.00023 0.00018 0.00011 0.00022 0.00017 -0.00002 0.00012 -0.00008 0.00006 -0.00008 0.00007 -0.00065 -0.00050 0.00007 0.00011 0.00002 0.00003 -0.00003 -0.00001 0.00099 -0.00020 -0.00019 -0.00060 -0.00061 -0.00062 3.39575 3.44671 3.52114 3.01748 2.81607 2.80770 2.80309 2.81157 2.79412 2.79910 2.81309 2.81313 2.86204 2.29332 2.29304 2.05926 2.51487 2.06308 9.73807 2.07440 2.56400 2.66096 2.08350 2.07276 2.08558 2.01320 2.02881 1.92948 2.01906 1.93064 1.46496 1.89807 1.88018 1.89353 1.92341 1.91948 1.94788 1.84357 1.83677 1.82676 1.97125 1.96322 2.00326 1.99359 2.00622 1.73961 2.03682 1.82001 1.81720 2.00200 1.99887 2.13967 2.08446 2.07234 2.12634 0.86467 2.13239 2.14471 2.00571 2.03069 1.94117 1.87095 1.94394 1.90189 1.90620 1.89857 2.51243 -1.00236 1.08213 -3.08982 1.44449 -2.75421 -0.64298 3.07435 -1.12434 0.98689 0.98633 3.07584 -1.08935 -1.46446 0.62505 2.74306 -3.09097 -1.00146 1.11654 0.69343 3.11643 -1.23606 3.13794 -0.72225 1.20845 -1.22558 1.19742 3.12812 -0.17851 2.43089 -2.43027 0.17913 1.84238 -1.83140 -0.15495 2.40769 2.42323 -0.70893 0.01433 -3.09647 -3.13700 0.03538 -0.27677 -2.89172 0.27861 1.14642 -3.05935 -0.98439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001667 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.473817e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 6 6 6 10 10 10 14 14 15 15 15 16 17 17 19 20 20 20 2 6 10 14 3 4 5 7 8 9 11 12 13 25 26 16 17 24 26 18 19 20 21 22 23 1.7969 1.8239 1.8633 1.5968 1.4902 1.4858 1.4833 1.4878 1.4786 1.4812 1.4886 1.4886 1.5145 1.2136 1.2134 1.0897 1.3308 1.0917 5.1535 1.0977 1.3568 1.4081 1.1025 1.0969 1.1036 -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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 25 16 16 17 15 15 15 18 17 19 19 19 21 21 22 14 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 15 15 15 16 17 17 17 19 20 20 20 20 20 20 26 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 25 26 26 17 24 24 26 18 19 19 20 21 22 23 22 23 23 16 115.3463 116.2446 110.5499 115.6833 110.6175 83.9376 108.7509 107.7248 108.4929 110.2031 109.9766 111.6072 105.6296 105.2371 104.6654 112.9416 112.4878 114.7785 114.2185 114.948 99.6742 116.7014 104.2831 104.1193 114.7048 114.5252 122.5921 119.4314 118.7342 121.8322 49.5371 122.1763 122.8841 114.9184 116.3495 111.2202 107.1984 111.3795 108.9705 109.217 108.7801 143.9522 -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|-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 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 10 10 1 25 17 24 16 16 24 24 15 15 18 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 14 15 15 15 15 15 15 16 17 17 19 19 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 26 26 16 16 17 17 17 17 26 19 19 20 20 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 25 26 25 26 25 26 16 16 26 26 18 19 18 19 14 20 20 21 22 -57.4468 61.9847 -177.0485 82.7474 -157.8211 -36.8543 176.1341 -64.4344 56.5324 56.5143 176.2309 -62.4172 -83.9068 35.8098 157.1618 -177.101 -57.3844 63.9675 39.7238 178.5452 -70.831 179.7836 -41.395 69.2288 -70.2266 68.5948 179.2187 -10.2262 139.2732 -139.2397 10.2597 105.5652 -104.9354 -8.8404 137.9795 138.8369 -40.6252 0.82 -177.4166 -179.7351 2.0282 -15.9149 -165.6719 15.9738 65.7193 -175.2531 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 223 A 223 380 232 49 48 708.1316971784 26 26 26 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 -0.0172908312 0.000000 1.796948 0.000000 2.677931 1.490203 0.000000 2.657474 1.485769 2.440797 0.000000 2.668369 1.483330 2.435430 2.455790 0.000000 1.823931 3.059717 3.398389 3.421974 4.314999 0.000000 2.646229 3.329687 2.974432 3.872763 4.650693 1.487813 0.000000 2.632586 4.264627 4.683500 4.735722 5.298342 1.478594 2.472815 0.000000 2.624633 3.368348 3.897128 3.048712 4.703641 1.481218 2.468487 2.493202 0.000000 1.863270 3.108371 3.714597 4.315182 3.250571 3.121582 3.681943 3.176517 4.283346 0.000000 2.821943 3.429027 4.162369 4.672562 2.880751 4.434445 4.966558 4.611230 5.411875 1.488611 0.000000 2.833327 4.423255 5.023424 5.453957 4.678361 3.458941 4.183402 2.828050 4.663437 1.488642 2.534463 0.000000 2.591138 3.424682 3.382993 4.802566 3.701703 3.412955 3.324064 3.602481 4.768708 1.514523 2.371115 2.368503 0.000000 1.596823 2.791651 4.059907 3.210481 3.145165 2.815618 4.041235 3.109669 3.167265 2.322319 2.867094 2.858838 3.645615 0.000000 5.343781 6.652940 7.079717 6.479968 7.872445 3.791223 4.567279 3.179828 3.460182 6.282073 7.633665 5.787479 6.756566 5.432764 0.000000 6.254440 7.640109 8.125735 7.464008 8.800641 4.791228 5.602186 3.997128 4.487072 7.048889 8.375370 6.382527 7.588155 6.175962 1.089715 0.000000 5.363232 6.589947 6.734727 6.553688 7.900164 3.609374 3.950215 3.115697 3.539516 6.265699 7.703752 5.853000 6.436878 5.821516 1.330811 2.093739 0.000000 6.282516 7.531359 7.558327 7.571353 8.839100 4.524704 4.657192 3.911269 4.594626 7.023992 8.492977 6.498957 7.059903 6.795677 2.128841 2.450963 1.097727 0.000000 4.576079 5.597902 5.554255 5.620298 6.976462 2.752352 2.749391 2.739490 2.801524 5.623561 7.052559 5.497122 5.608319 5.352847 2.360659 3.336900 1.356808 2.073882 0.000000 5.429731 6.231958 5.851518 6.335606 7.639238 3.675752 3.073277 3.817038 3.868202 6.390947 7.815546 6.355321 6.054272 6.451216 3.589890 4.435725 2.349407 2.478409 1.408121 0.000000 6.298555 6.970152 6.580019 6.884823 8.420366 4.532441 3.986923 4.749979 4.425083 7.397461 8.802572 7.388456 7.101423 7.264105 3.879542 4.631584 2.704094 2.686670 2.079008 1.102541 0.000000 5.028903 5.591039 5.012781 5.769920 6.996050 3.438694 2.462036 3.920582 3.744877 6.033353 7.387004 6.228750 5.538191 6.248725 4.378066 5.320811 3.250536 3.531407 2.024663 1.096855 1.790236 0.000000 5.927804 6.880107 6.453458 7.159739 8.217184 4.230184 3.581943 4.064141 4.688454 6.601592 8.058298 6.391202 6.147229 6.947096 3.957387 4.643892 2.640300 2.375869 2.081797 1.103643 1.798511 1.789008 0.000000 4.672234 5.911024 6.503562 5.620413 7.088785 3.299093 4.324875 2.913008 2.710800 5.777438 7.035684 5.432688 6.419434 4.607895 1.091738 1.877030 2.120273 3.106970 2.652023 4.019707 4.361868 4.599188 4.568965 0.000000 2.375385 2.806168 4.258383 3.014113 2.719872 3.810907 4.931332 4.296941 3.907191 3.063080 3.049214 3.821779 4.364024 1.213578 6.426802 7.159355 6.878715 7.891030 6.372672 7.449323 8.204833 7.173427 8.022375 5.511328 0.000000 2.372943 3.784852 4.957088 3.956149 4.329172 2.819014 4.253615 2.692769 2.975469 3.054554 3.830884 3.032280 4.345838 1.213431 4.522914 5.153453 5.110934 6.083197 4.903201 6.151983 6.913968 6.157421 6.621192 3.685687 2.128760 0.000000 C3H17BNOSi3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:1.6541,.0564,-.1553;2.574,-1.3846,-.709;2.2744,-2.5239,.2037;2.1281,-1.7026,-2.0901;4.0217,-1.065,-.6623;-.1543,-.1613,-.0591;-.3706,-1.3235,.8443;-.6691,1.107,.4999;-.573,-.441,-1.4521;2.423,1.0447,1.2244;3.8998,1.1978,1.1164;1.6539,2.2505,1.6372;2.2309,.0736,2.3707;2.0204,1.331,-1.0447;-3.4096,1.5021,-1.0638;-4.0672,2.3618,-1.19;-3.681,.6044,-.1196;-4.5581,.6911,.5348;-2.8832,-.4638,.1324;-3.4385,-1.4849,.9274;-4.2796,-1.9783,.413;-2.6473,-2.2232,1.1062;-3.786,-1.094,1.8992;-2.5379,1.408,-1.7143;2.9681,1.1762,-1.7869;1.0739,2.0342,-1.3312; 1.5089145 0.3950082 0.3703484 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -1147.21127147748 -1147.21127148 1 0.7530 1.141129272138e+03 -4.128829982841e+03 1.132375032878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572750272 LenY= 1572696007 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. 0.7530 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7812 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1266031274. 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= 24976 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. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.09D-14 1.23D-09 XBig12= 1.16D+02 2.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.09D-14 1.23D-09 XBig12= 5.83D+00 3.12D-01. 78 vectors produced by pass 2 Test12= 2.09D-14 1.23D-09 XBig12= 1.54D-01 5.95D-02. 78 vectors produced by pass 3 Test12= 2.09D-14 1.23D-09 XBig12= 2.50D-03 5.05D-03. 78 vectors produced by pass 4 Test12= 2.09D-14 1.23D-09 XBig12= 2.79D-05 4.90D-04. 78 vectors produced by pass 5 Test12= 2.09D-14 1.23D-09 XBig12= 2.37D-07 4.85D-05. 73 vectors produced by pass 6 Test12= 2.09D-14 1.23D-09 XBig12= 2.27D-09 4.47D-06. 24 vectors produced by pass 7 Test12= 2.09D-14 1.23D-09 XBig12= 1.84D-11 3.51D-07. 3 vectors produced by pass 8 Test12= 2.09D-14 1.23D-09 XBig12= 2.24D-13 4.97D-08. 3 vectors produced by pass 9 Test12= 2.09D-14 1.23D-09 XBig12= 3.04D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 571 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.069 0.163 130.959 -1.690 -11.726 129.720 127.960 0.368 138.698 -2.706 -13.990 139.234 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 N Si H H H Si H H H Si H H H B C H C H O C H H H H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 13 1 13 1 17 13 1 1 1 1 1 1 0.10618 0.01656 0.00146 -0.00000 0.00084 0.01256 0.00162 0.00071 0.00001 -0.01863 0.01107 0.01213 0.01694 0.12533 0.00005 0.00000 0.00000 0.00001 0.00030 0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00457 -0.00460 34.30870 -14.71611 6.53157 -0.01203 3.76252 -11.16029 7.23160 3.15333 0.03264 16.56002 49.46181 54.21320 75.71648 179.76553 0.06045 0.00370 0.00462 0.03515 -0.17980 0.07977 0.00592 -0.00238 -0.00197 -0.00264 -20.42968 -20.54443 12.24220 -5.25107 2.33063 -0.00429 1.34256 -3.98227 2.58041 1.12519 0.01165 5.90903 17.64920 19.34462 27.01752 64.14481 0.02157 0.00132 0.00165 0.01254 -0.06416 0.02846 0.00211 -0.00085 -0.00070 -0.00094 -7.28982 -7.33076 11.44415 -4.90877 2.17870 -0.00401 1.25504 -3.72267 2.41220 1.05184 0.01089 5.52383 16.49868 18.08358 25.25630 59.96333 0.02016 0.00123 0.00154 0.01173 -0.05998 0.02661 0.00197 -0.00079 -0.00066 -0.00088 -6.81461 -6.85288 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 -0.031829 0.021018 -0.001999 -0.003548 0.000635 0.017591 0.000850 0.005683 0.003562 -0.063489 0.004947 -0.004963 -0.003667 -0.090373 0.001419 0.000970 0.001266 0.000824 0.001662 0.000801 0.000537 0.000674 0.000615 0.002159 0.011193 0.009092 0.008965 -0.003892 0.003922 0.003932 0.002706 -0.009959 0.000321 -0.003279 -0.001122 -0.039979 -0.008596 -0.005188 -0.000464 -0.058522 -0.000811 -0.000469 -0.000630 -0.000423 -0.000737 -0.000281 -0.000177 -0.000119 -0.000320 -0.001170 -0.024241 -0.002512 0.022864 -0.017127 -0.001924 -0.000384 -0.003342 -0.007632 -0.001172 -0.002404 -0.002440 0.103468 0.003649 0.010151 0.004131 0.148896 -0.000608 -0.000500 -0.000636 -0.000400 -0.000925 -0.000520 -0.000359 -0.000555 -0.000295 -0.000989 0.013048 -0.006580 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 0.067091 -0.018697 -0.000794 -0.000629 -0.004640 -0.008458 0.002686 0.000740 0.003569 -0.003188 -0.003045 -0.004567 0.000578 0.102773 -0.000129 -0.000284 0.000141 0.000085 0.000495 0.000483 0.000433 0.000832 0.000372 -0.000171 0.001811 -0.021765 0.073956 -0.000392 0.000224 -0.001012 -0.000290 -0.015035 -0.001788 -0.002963 0.002363 0.010419 0.007829 -0.004605 -0.000097 0.170395 0.000136 0.000160 -0.000147 -0.000170 -0.000272 -0.000244 -0.000098 -0.000347 -0.000391 0.000668 -0.018564 0.022627 0.105514 0.000586 -0.001277 0.003422 0.000734 0.004924 -0.001506 0.000061 0.000190 -0.063030 -0.003139 0.004024 -0.004232 0.203885 0.000071 -0.000028 -0.000052 -0.000015 -0.000108 -0.000171 -0.000052 -0.000246 -0.000131 -0.000029 0.016663 0.003898 -0.1395 -0.6763 0.7233 0.8861 -0.4113 -0.2136 0.4419 0.6112 0.6566 -0.09 -0.0808 0.1708 -3.473 -3.116 6.589 -1.239 -1.112 2.351 -1.158 -1.039 2.198 1 N 14 -0.0363 -0.0951 0.9948 0.4708 0.8764 0.101 0.8815 -0.4721 -0.0129 -0.0172 -0.0139 0.031 1.821 1.471 -3.293 0.65 0.525 -1.175 0.608 0.491 -1.098 2 Si 29 -0.4461 0.1265 0.886 0.8856 0.2058 0.4165 -0.1296 0.9704 -0.2039 -0.0022 -0.0021 0.0043 -1.184 -1.109 2.292 -0.422 -0.396 0.818 -0.395 -0.37 0.765 3 H 1 0.935 -0.0764 0.3463 -0.3373 -0.4932 0.8019 -0.1095 0.8666 0.4869 -0.0039 -0.0021 0.0059 -2.066 -1.1 3.166 -0.737 -0.393 1.13 -0.689 -0.367 1.056 4 H 1 -0.3227 -0.3443 0.8816 0.7134 0.5237 0.4657 -0.6221 0.7792 0.0766 -0.0035 -0.003 0.0065 -1.879 -1.58 3.459 -0.671 -0.564 1.234 -0.627 -0.527 1.154 5 H 1 0.3264 -0.3233 0.8882 0.3594 0.9116 0.1997 0.8742 -0.2541 -0.4137 -0.0149 -0.0122 0.0272 1.586 1.296 -2.882 0.566 0.462 -1.028 0.529 0.432 -0.961 6 Si 29 0.6198 -0.2057 0.7574 -0.3836 0.7625 0.521 0.6846 0.6135 -0.3937 -0.0022 -0.0021 0.0043 -1.188 -1.099 2.286 -0.424 -0.392 0.816 -0.396 -0.366 0.763 7 H 1 0.2715 -0.6759 0.6852 0.1615 0.7338 0.6599 0.9488 0.0684 -0.3084 -0.0036 -0.0031 0.0067 -1.941 -1.633 3.574 -0.693 -0.583 1.275 -0.647 -0.545 1.192 8 H 1 -0.4784 0.558 0.678 -0.1564 0.7056 -0.6911 0.8641 0.4367 0.2503 -0.004 -0.0021 0.006 -2.108 -1.12 3.228 -0.752 -0.4 1.152 -0.703 -0.374 1.077 9 H 1 0.7918 -0.5542 -0.2569 0.6082 0.7543 0.2472 0.0567 -0.352 0.9343 -0.0646 -0.0632 0.1278 6.857 6.705 -13.562 2.447 2.393 -4.839 2.287 2.237 -4.524 10 Si 29 0.1177 0.9794 0.1638 -0.6848 -0.0394 0.7277 0.7192 -0.1979 0.666 -0.0095 -0.0035 0.013 -5.062 -1.893 6.955 -1.806 -0.676 2.482 -1.689 -0.632 2.32 11 H 1 0.7083 0.7056 0.0213 -0.6363 0.6513 -0.4133 -0.3055 0.2792 0.9103 -0.0097 -0.0033 0.0129 -5.149 -1.75 6.899 -1.837 -0.625 2.462 -1.718 -0.584 2.301 12 H 1 0.8985 -0.3928 -0.1961 0.4375 0.7636 0.4748 -0.0368 -0.5124 0.8579 -0.0039 -0.0028 0.0067 -2.08 -1.475 3.555 -0.742 -0.526 1.268 -0.694 -0.492 1.186 13 H 1 0.2047 0.7844 -0.5854 0.892 -0.3957 -0.2184 0.403 0.4775 0.7807 -0.1839 -0.1777 0.3615 -31.481 -30.421 61.902 -11.233 -10.855 22.088 -10.501 -10.147 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-4.0E-4 -4.0E-4 8.0E-4 -0.204 -0.197 0.401 -0.073 -0.07 0.143 -0.068 -0.066 0.134 21 H 1 -0.1962 0.6309 0.7507 0.5333 -0.5738 0.6216 0.8229 0.5223 -0.2239 -7.0E-4 -6.0E-4 0.0013 -0.358 -0.334 0.692 -0.128 -0.119 0.247 -0.119 -0.111 0.231 22 H 1 -0.4213 0.8352 -0.3535 0.165 0.4539 0.8757 0.8918 0.3106 -0.329 -5.0E-4 -4.0E-4 9.0E-4 -0.241 -0.233 0.474 -0.086 -0.083 0.169 -0.08 -0.078 0.158 23 H 1 0.0702 0.9928 -0.0969 -0.1927 0.1088 0.9752 0.9787 -0.0497 0.199 -0.0012 -0.0011 0.0023 -0.629 -0.6 1.229 -0.224 -0.214 0.438 -0.21 -0.2 0.41 24 H 1 -0.212 0.8864 -0.4115 0.7497 0.4176 0.5133 -0.6269 0.1997 0.7531 -0.0324 -5.0E-4 0.0329 -17.292 -0.271 17.564 -6.17 -0.097 6.267 -5.768 -0.091 5.859 25 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1460.700S 2025-06-20T11:47:33.000 -66.29596 -66.29555 -66.28603 -19.30882 -14.47119 -10.37061 -10.36690 -10.29544 -6.83479 -5.42674 -5.42398 -5.41296 -3.77609 -3.77396 -3.77370 -3.77355 -3.77087 -3.77054 -3.76317 -3.75997 -3.75963 -1.18036 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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 19.6642 39.0836 54.5249 71.4606 78.8414 82.3921 116.9132 122.0585 142.4303 147.4500 184.9827 195.6912 219.4798 231.6649 254.3347 272.5261 340.3734 351.7239 467.2076 535.1848 538.3838 605.6575 650.8101 663.2539 714.0706 717.2762 745.5489 765.1403 782.6662 834.5478 863.9895 885.2177 895.3720 908.1307 923.6555 935.7278 938.3325 943.2297 956.3076 960.0586 988.0824 999.1291 1008.1732 1029.7514 1130.3990 1179.2575 1185.6167 1198.9042 1285.9559 1346.5661 1420.0213 1477.7517 1484.5895 1491.9067 1760.6301 2145.1895 2236.2203 2258.0010 2260.4606 2266.9696 2275.4138 2281.9212 2284.0078 2295.0430 2521.3500 2625.9483 3028.3902 3118.4539 3162.6290 3184.6065 3193.4429 3301.6043 3.4267 2.6352 3.2824 3.2163 2.2346 3.1258 2.0741 1.2208 1.9917 2.5128 1.3813 1.9081 1.6914 2.9167 2.5848 2.1467 2.4311 1.0512 4.5837 2.3977 2.6605 1.1766 1.2974 1.1803 1.2671 1.5034 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -1147.2112715 0.752962 0. 0.750007 3.206E-9 2.994E-6 0.1904132 0.207112 -1147.0041595 -1147.0032153 -1147.0673875 5.586654,-3.7227455,-1.8639085,2.2667766,2.4685957,1.3327182 C01 [X(C3H17B1N1O1Si3)] 1.5079981 0.4335955 -1.2558729 -1.5365448 -0.1081321 0.0545985 -0.0359153 -0.9457274 -0.1355602 0.0487293 0.0250997 -1.4095195 1.1107922 0.200233 0.4262389 0.1843118 0.9747506 0.2128035 0.3939316 0.2789246 1.5068251 -0.2184918 -0.0259143 -0.0343688 -0.0184609 -0.2028496 0.0246572 -0.0318031 -0.0097579 -0.3227619 -0.2044767 0.0069104 -0.0328136 -0.0105345 -0.2340811 -0.0647702 -0.033842 -0.0273712 -0.2298434 -0.250788 -0.0186702 -0.051204 -0.007937 -0.1842407 -0.025386 -0.0259827 -0.0265037 -0.2197025 2.4031328 -0.069842 -0.1757536 0.0238833 0.7711454 -0.0512802 -0.2458313 -0.0063877 0.8024875 -0.3384413 0.0013955 0.0316064 -0.0341153 -0.1890935 0.0424452 0.0474704 0.0254982 -0.2389573 -0.293824 0.0037624 0.0133566 -0.0059884 -0.1676305 -0.0095905 0.015625 -0.0187292 -0.1612344 -0.3067298 -0.0038214 0.0151932 0.029584 -0.1965166 -0.0237524 0.0090946 -0.0087769 -0.1603904 0.8960535 -0.1452757 -0.1692555 -0.3322849 1.6990337 0.1713383 -0.1064252 -0.1793991 1.0357937 -0.2816905 0.0848113 0.0294451 0.0799249 -0.3117131 -0.0290958 -0.0044013 0.0129485 -0.175307 -0.1952333 -0.0191188 -0.0254133 0.028061 -0.3569352 -0.0702861 -0.0068368 -0.0418591 -0.2166055 -0.2192304 -0.0399007 0.0362775 0.0253111 -0.3387879 0.0280554 0.0074171 0.1620471 -0.3023 0.1908506 0.1749372 0.0135622 0.1787745 -0.1412233 -0.1959588 0.0115523 -0.1880216 0.2799438 -0.1339875 0.0771999 0.1228013 0.1811893 -0.3551822 0.120911 0.0632532 0.0740666 -0.3672746 0.0352371 -0.0143714 -0.0687851 -0.0551666 0.1102063 0.0066773 -0.0550439 0.0354298 0.0271149 0.3659129 -0.1658581 0.6479815 0.0706561 0.2687567 -0.2811435 0.3740896 -0.5290565 1.0117069 -0.024888 -0.0584838 -0.0551917 -0.1278465 0.0323318 0.0347886 -0.0128052 0.0514193 0.0606209 -0.9052301 0.1660071 -0.4309362 -0.1418747 -0.5044546 0.3928302 0.0086116 0.6199874 -1.4640225 0.3679233 0.1490028 -0.3135418 0.1775273 0.5047682 -0.3218104 -0.307517 -0.2489174 0.7912196 -0.0721123 0.017786 0.1532558 0.0851988 -0.0268712 -0.0298165 0.056733 0.0157842 -0.0224349 0.0110848 0.0214486 -0.103686 -0.0108796 0.0583487 0.0271069 -0.0516182 0.0352051 -0.0145305 0.0190149 -0.0757627 0.0588416 -0.0783575 -0.1089578 0.0261218 -0.0189775 -0.0723972 -0.0194817 0.031666 -0.0906563 -0.0251942 -0.0863975 0.105765 0.0160117 -0.0387389 0.0059636 0.0795465 -0.2033503 -0.1155467 -0.0102091 -0.1339336 -0.1661482 0.0487082 -0.052008 -0.0302757 -0.1190983 -0.2466492 0.0478601 -0.1068057 0.0152703 -0.0946937 0.0859953 -0.0446765 0.0450789 -0.1517945 135.2141727|1.3000713|127.3693589|-0.8760137|-11.3669953|133.1641106 0.000000324 -0.000005254 0.000007336 -0.000001050 0.000002355 -0.000002624 0.000001082 -0.000000559 -0.000000140 -0.000001163 -0.000000650 -0.000000777 0.000000113 -0.000001098 -0.000000301 -0.000000009 0.000000226 0.000010827 -0.000001099 -0.000001190 -0.000002892 0.000000340 -0.000002217 -0.000001610 0.000000136 0.000001519 -0.000002079 0.000002150 -0.000001518 0.000001928 -0.000002296 0.000001042 -0.000000477 -0.000000502 0.000002284 -0.000000119 -0.000001707 0.000001292 0.000000869 0.000004473 -0.000007246 -0.000009687 -0.000002015 -0.000007223 0.000004265 0.000000422 0.000003038 0.000000269 0.000006116 -0.000002717 0.000001015 -0.000000938 0.000000577 0.000000216 -0.000003475 0.000007386 0.000000133 0.000001344 -0.000000950 -0.000000830 0.000000899 0.000001997 0.000000802 0.000000210 0.000000339 -0.000000170 -0.000001276 0.000001064 0.000000484 -0.000001605 0.000003017 -0.000004746 0.000001514 0.000001821 -0.000000702 -0.000001990 0.000002663 -0.000000990 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:-2.7641,.2815,-.0334;-3.7154,-.3609,-1.4159;-3.3764,.4239,-2.6365;-3.3384,-1.7861,-1.601;-5.1579,-.2137,-1.1032;-.9541,.2685,-.258;-.6988,1.046,-1.5005;-.4078,.9197,.9519;-.6046,-1.1634,-.4038;-3.4614,1.7846,.8188;-4.941,1.7636,.9805;-2.6685,2.2721,1.9806;-3.2177,2.8229,-.2565;-3.1682,-.464,1.3196;2.2551,-.7309,1.4957;2.9091,-.8069,2.364;2.5685,.1095,.5125;3.4766,.7256,.5374;1.7797,.2974,-.5754;2.3689,.964,-1.6669;3.1821,.3648,-2.1086;1.5844,1.1102,-2.4194;2.7646,1.9505,-1.3699;1.3525,-1.3443,1.4631;-4.1513,-1.1705,1.2353;-2.234,-.7282,2.0476; Gaussian 16 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C3H17BNOSi3)] UwB97XD 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 0 0 0 0 0 0 0 0 0 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:-2.7641,.2815,-.0334;-3.7154,-.3609,-1.4159;-3.3764,.4239,-2.6365;-3.3384,-1.7861,-1.601;-5.1579,-.2137,-1.1032;-.9541,.2685,-.258;-.6988,1.046,-1.5005;-.4078,.9197,.9519;-.6046,-1.1634,-.4038;-3.4614,1.7846,.8188;-4.941,1.7636,.9805;-2.6685,2.2721,1.9806;-3.2177,2.8229,-.2565;-3.1682,-.464,1.3196;2.2551,-.7309,1.4957;2.9091,-.8069,2.364;2.5685,.1095,.5125;3.4766,.7256,.5374;1.7797,.2974,-.5754;2.3689,.964,-1.6669;3.1821,.3648,-2.1086;1.5844,1.1102,-2.4194;2.7646,1.9505,-1.3699;1.3525,-1.3443,1.4631;-4.1513,-1.1705,1.2353;-2.234,-.7282,2.0476; chk=NSiH3_BH2_a_OMe_2.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 18 19 20 21 22 23 24 25 26 14 28 1 1 1 28 1 1 1 28 1 1 1 11 12 1 12 1 16 12 1 1 1 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 1 1 1 1 1 1 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 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "NSiH3_BH2_a_OMe_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 550 A 550 802 615 49 48 708.1316971784 26 26 26 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 -0.0172908312 0.000000 1.796948 0.000000 2.677931 1.490203 0.000000 2.657474 1.485769 2.440797 0.000000 2.668369 1.483330 2.435430 2.455790 0.000000 1.823931 3.059717 3.398389 3.421974 4.314999 0.000000 2.646229 3.329687 2.974432 3.872763 4.650693 1.487813 0.000000 2.632586 4.264627 4.683500 4.735722 5.298342 1.478594 2.472815 0.000000 2.624633 3.368348 3.897128 3.048712 4.703641 1.481218 2.468487 2.493202 0.000000 1.863270 3.108371 3.714597 4.315182 3.250571 3.121582 3.681943 3.176517 4.283346 0.000000 2.821943 3.429027 4.162369 4.672562 2.880751 4.434445 4.966558 4.611230 5.411875 1.488611 0.000000 2.833327 4.423255 5.023424 5.453957 4.678361 3.458941 4.183402 2.828050 4.663437 1.488642 2.534463 0.000000 2.591138 3.424682 3.382993 4.802566 3.701703 3.412955 3.324064 3.602481 4.768708 1.514523 2.371115 2.368503 0.000000 1.596823 2.791651 4.059907 3.210481 3.145165 2.815618 4.041235 3.109669 3.167265 2.322319 2.867094 2.858838 3.645615 0.000000 5.343781 6.652940 7.079717 6.479968 7.872445 3.791223 4.567279 3.179828 3.460182 6.282073 7.633665 5.787479 6.756566 5.432764 0.000000 6.254440 7.640109 8.125735 7.464008 8.800641 4.791228 5.602186 3.997128 4.487072 7.048889 8.375370 6.382527 7.588155 6.175962 1.089715 0.000000 5.363232 6.589947 6.734727 6.553688 7.900164 3.609374 3.950215 3.115697 3.539516 6.265699 7.703752 5.853000 6.436878 5.821516 1.330811 2.093739 0.000000 6.282516 7.531359 7.558327 7.571353 8.839100 4.524704 4.657192 3.911269 4.594626 7.023992 8.492977 6.498957 7.059903 6.795677 2.128841 2.450963 1.097727 0.000000 4.576079 5.597902 5.554255 5.620298 6.976462 2.752352 2.749391 2.739490 2.801524 5.623561 7.052559 5.497122 5.608319 5.352847 2.360659 3.336900 1.356808 2.073882 0.000000 5.429731 6.231958 5.851518 6.335606 7.639238 3.675752 3.073277 3.817038 3.868202 6.390947 7.815546 6.355321 6.054272 6.451216 3.589890 4.435725 2.349407 2.478409 1.408121 0.000000 6.298555 6.970152 6.580019 6.884823 8.420366 4.532441 3.986923 4.749979 4.425083 7.397461 8.802572 7.388456 7.101423 7.264105 3.879542 4.631584 2.704094 2.686670 2.079008 1.102541 0.000000 5.028903 5.591039 5.012781 5.769920 6.996050 3.438694 2.462036 3.920582 3.744877 6.033353 7.387004 6.228750 5.538191 6.248725 4.378066 5.320811 3.250536 3.531407 2.024663 1.096855 1.790236 0.000000 5.927804 6.880107 6.453458 7.159739 8.217184 4.230184 3.581943 4.064141 4.688454 6.601592 8.058298 6.391202 6.147229 6.947096 3.957387 4.643892 2.640300 2.375869 2.081797 1.103643 1.798511 1.789008 0.000000 4.672234 5.911024 6.503562 5.620413 7.088785 3.299093 4.324875 2.913008 2.710800 5.777438 7.035684 5.432688 6.419434 4.607895 1.091738 1.877030 2.120273 3.106970 2.652023 4.019707 4.361868 4.599188 4.568965 0.000000 2.375385 2.806168 4.258383 3.014113 2.719872 3.810907 4.931332 4.296941 3.907191 3.063080 3.049214 3.821779 4.364024 1.213578 6.426802 7.159355 6.878715 7.891030 6.372672 7.449323 8.204833 7.173427 8.022375 5.511328 0.000000 2.372943 3.784852 4.957088 3.956149 4.329172 2.819014 4.253615 2.692769 2.975469 3.054554 3.830884 3.032280 4.345838 1.213431 4.522914 5.153453 5.110934 6.083197 4.903201 6.151983 6.913968 6.157421 6.621192 3.685687 2.128760 0.000000 C3H17BNOSi3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.1057 AuxInfo=1/0/N:15,20,17,19;14,1,2,6,10/E:;(3,4,5)/CRV:1.3,3.3;2.4/rA:26nN4SiHHHSiHHHSiHHHBC3HC3HOCHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s10;s10;s1;;s15;s15;s17;s17;s19;s20;s20;s20;s15;s14;s14;/rC:1.6541,.0564,-.1553;2.574,-1.3846,-.709;2.2744,-2.5239,.2037;2.1281,-1.7026,-2.0901;4.0217,-1.065,-.6623;-.1543,-.1613,-.0591;-.3706,-1.3235,.8443;-.6691,1.107,.4999;-.573,-.441,-1.4521;2.423,1.0447,1.2244;3.8998,1.1978,1.1164;1.6539,2.2505,1.6372;2.2309,.0736,2.3707;2.0204,1.331,-1.0447;-3.4096,1.5021,-1.0638;-4.0672,2.3618,-1.19;-3.681,.6044,-.1196;-4.5581,.6911,.5348;-2.8832,-.4638,.1324;-3.4385,-1.4849,.9274;-4.2796,-1.9783,.413;-2.6473,-2.2232,1.1062;-3.786,-1.094,1.8992;-2.5379,1.408,-1.7143;2.9681,1.1762,-1.7869;1.0739,2.0342,-1.3312; 1.5089145 0.3950082 0.3703484 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 613 613 613 613 613 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -1147.60519987058 -1147.71778568861 -0.112585818030 -1147.83521259640 -0.117426907789 -1147.83539972955 -0.000187133156 -1147.83547390178 -0.000074172225 -1147.83548565255 -0.000011750772 -1147.83548603511 -0.000000382558 -1147.83548612190 -0.000000086791 -1147.83548613641 -0.000000014508 -1147.83548614093 -0.000000004520 -1147.83548614135 -0.000000000420 -1147.83548614142 -0.000000000069 -1147.83548614142 0.000000000001 -1147.83548614 13 0.7533 1.144142090031e+03 -4.133428088755e+03 1.133336106235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572094150 LenY= 1571715310 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. 0.7533 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 N Si H H H Si H H H Si H H H B C H C H O C H H H H H H 14 29 1 1 1 29 1 1 1 29 1 1 1 11 13 1 13 1 17 13 1 1 1 1 1 1 0.08261 0.01666 0.00171 -0.00002 0.00083 0.01240 0.00185 0.00069 -0.00004 -0.02949 0.01155 0.01266 0.01763 0.06040 0.00004 0.00000 0.00001 0.00001 0.00029 0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00461 -0.00464 26.69219 -14.80573 7.62302 -0.10354 3.72542 -11.01665 8.24820 3.07394 -0.15828 26.20751 51.64599 56.60226 78.82032 86.64085 0.04966 0.01414 0.00876 0.04975 -0.17450 0.05757 0.00414 -0.00862 -0.00651 0.00173 -20.61090 -20.72609 9.52444 -5.28305 2.72008 -0.03694 1.32932 -3.93101 2.94316 1.09686 -0.05648 9.35149 18.42857 20.19709 28.12505 30.91561 0.01772 0.00505 0.00313 0.01775 -0.06226 0.02054 0.00148 -0.00307 -0.00232 0.00062 -7.35448 -7.39558 8.90356 -4.93866 2.54277 -0.03454 1.24266 -3.67476 2.75130 1.02536 -0.05280 8.74188 17.22725 18.88048 26.29163 28.90028 0.01657 0.00472 0.00292 0.01659 -0.05821 0.01920 0.00138 -0.00287 -0.00217 0.00058 -6.87506 -6.91348 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 -0.032848 0.024777 -0.001939 -0.003494 0.000771 0.020407 0.001005 0.005740 0.003684 -0.073794 0.004995 -0.005210 -0.003952 -0.093109 0.001448 0.000969 0.001271 0.000827 0.001691 0.000817 0.000544 0.000694 0.000618 0.002162 0.012118 0.007556 0.012699 -0.005990 0.003941 0.003897 0.002600 -0.011837 0.000257 -0.003306 -0.001126 -0.045846 -0.008776 -0.004755 -0.000945 -0.058292 -0.000837 -0.000467 -0.000632 -0.000426 -0.000745 -0.000280 -0.000180 -0.000128 -0.000324 -0.001174 -0.024328 -0.001351 0.020149 -0.018788 -0.002002 -0.000403 -0.003370 -0.008569 -0.001262 -0.002435 -0.002558 0.119640 0.003781 0.009965 0.004896 0.151400 -0.000611 -0.000502 -0.000639 -0.000402 -0.000946 -0.000536 -0.000364 -0.000566 -0.000295 -0.000988 0.012211 -0.006206 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 0.070748 -0.021592 -0.000870 -0.000661 -0.004704 -0.011294 0.002682 0.000618 0.003475 -0.003940 -0.002605 -0.004706 0.000353 0.106059 -0.000147 -0.000289 0.000131 0.000081 0.000484 0.000467 0.000434 0.000842 0.000370 -0.000183 0.003068 -0.021355 0.075319 -0.000912 0.000165 -0.001137 -0.000325 -0.016929 -0.001835 -0.002989 0.002484 0.010914 0.007533 -0.004166 -0.000061 0.173938 0.000091 0.000160 -0.000149 -0.000174 -0.000312 -0.000251 -0.000101 -0.000368 -0.000399 0.000658 -0.016969 0.022108 0.108726 0.000865 -0.001195 0.003509 0.000743 0.005863 -0.001478 0.000099 0.000169 -0.074968 -0.002996 0.004014 -0.004641 0.207811 0.000069 -0.000028 -0.000051 -0.000014 -0.000102 -0.000178 -0.000052 -0.000254 -0.000131 -0.000033 0.016758 0.005437 -0.1352 -0.6664 0.7332 0.8863 -0.4122 -0.2112 0.443 0.6213 0.6464 -0.0926 -0.0837 0.1763 -3.57 -3.228 6.798 -1.274 -1.152 2.426 -1.191 -1.077 2.268 1 N 14 -0.0702 -0.1833 0.9805 0.4533 0.8698 0.195 0.8886 -0.4581 -0.0221 -0.0189 -0.017 0.0359 2.003 1.809 -3.812 0.715 0.645 -1.36 0.668 0.603 -1.271 2 Si 29 0.0175 0.1924 0.9812 0.9899 0.1347 -0.0441 -0.1406 0.972 -0.1881 -0.0022 -0.0021 0.0043 -1.192 -1.102 2.293 -0.425 -0.393 0.818 -0.398 -0.368 0.765 3 H 1 0.9128 -0.1006 0.3959 -0.3907 -0.4975 0.7745 -0.1191 0.8616 0.4934 -0.0039 -0.0021 0.006 -2.089 -1.112 3.2 -0.745 -0.397 1.142 -0.697 -0.371 1.067 4 H 1 -0.3043 -0.3406 0.8896 0.7121 0.5389 0.45 -0.6327 0.7704 0.0785 -0.0035 -0.003 0.0065 -1.891 -1.598 3.489 -0.675 -0.57 1.245 -0.631 -0.533 1.164 5 H 1 0.2591 -0.439 0.8603 0.4178 0.854 0.3099 0.8708 -0.2791 -0.4047 -0.0167 -0.0152 0.0319 1.767 1.616 -3.384 0.631 0.577 -1.207 0.59 0.539 -1.129 6 Si 29 0.5121 -0.0413 0.8579 -0.4995 0.7983 0.3366 0.6988 0.6009 -0.3882 -0.0023 -0.002 0.0043 -1.22 -1.091 2.31 -0.435 -0.389 0.824 -0.407 -0.364 0.771 7 H 1 0.2669 -0.6588 0.7034 0.1644 0.7503 0.6403 0.9496 0.0553 -0.3086 -0.0037 -0.0031 0.0067 -1.954 -1.646 3.6 -0.697 -0.587 1.285 -0.652 -0.549 1.201 8 H 1 -0.4636 0.5125 0.7228 -0.1741 0.7472 -0.6414 0.8688 0.4232 0.2572 -0.004 -0.0021 0.0061 -2.151 -1.11 3.261 -0.767 -0.396 1.164 -0.717 -0.37 1.088 9 H 1 -0.4559 0.8216 0.3422 0.8885 0.4426 0.1211 0.052 -0.3593 0.9318 -0.0749 -0.0743 0.1492 7.944 7.879 -15.823 2.835 2.811 -5.646 2.65 2.628 -5.278 10 Si 29 0.087 0.9813 0.1717 -0.6891 -0.0652 0.7217 0.7194 -0.1811 0.6706 -0.0095 -0.0031 0.0127 -5.085 -1.676 6.761 -1.814 -0.598 2.413 -1.696 -0.559 2.255 11 H 1 0.7304 0.6829 0.0153 -0.6182 0.6704 -0.4103 -0.2905 0.2902 0.9118 -0.0097 -0.0029 0.0126 -5.174 -1.532 6.706 -1.846 -0.547 2.393 -1.726 -0.511 2.237 12 H 1 0.9015 -0.387 -0.1938 0.4323 0.785 0.4437 -0.0196 -0.4838 0.875 -0.0041 -0.0034 0.0075 -2.182 -1.8 3.982 -0.779 -0.642 1.421 -0.728 -0.6 1.328 13 H 1 0.2012 0.7847 -0.5863 0.8927 -0.3933 -0.2201 0.4033 0.4791 0.7796 -0.1864 -0.1827 0.3691 -31.912 -31.285 63.196 -11.387 -11.163 22.55 -10.645 -10.435 21.08 14 B 11 0.0718 0.9567 -0.2821 -0.0222 0.2843 0.9585 0.9972 -0.0626 0.0416 -9.0E-4 -6.0E-4 0.0015 -0.117 -0.079 0.196 -0.042 -0.028 0.07 -0.039 -0.027 0.065 15 C 13 0.2151 0.8914 -0.3988 -0.018 0.4119 0.911 0.9764 -0.1888 0.1046 -5.0E-4 -5.0E-4 0.001 -0.28 -0.276 0.556 -0.1 -0.099 0.198 -0.093 -0.092 0.185 16 H 1 0.0124 0.6641 0.7475 -0.1043 0.7443 -0.6596 0.9945 0.0698 -0.0785 -7.0E-4 -6.0E-4 0.0013 -0.092 -0.081 0.173 -0.033 -0.029 0.062 -0.031 -0.027 0.058 17 C 13 -0.0024 0.9134 0.407 0.1513 -0.4019 0.9031 0.9885 0.0638 -0.1372 -4.0E-4 -4.0E-4 9.0E-4 -0.231 -0.227 0.457 -0.082 -0.081 0.163 -0.077 -0.076 0.152 18 H 1 0.0625 0.2725 0.9601 -0.2129 0.9435 -0.254 0.9751 0.1886 -0.117 -0.001 -8.0E-4 0.0018 0.072 0.06 -0.132 0.026 0.021 -0.047 0.024 0.02 -0.044 19 O 17 0.0129 0.4418 0.897 -0.3946 0.8265 -0.4014 0.9187 0.3488 -0.185 -6.0E-4 -4.0E-4 0.001 -0.084 -0.056 0.14 -0.03 -0.02 0.05 -0.028 -0.019 0.047 20 C 13 -0.3604 0.8566 0.3693 0.2419 -0.2966 0.9239 0.9009 0.4223 -0.1003 -4.0E-4 -4.0E-4 8.0E-4 -0.205 -0.2 0.405 -0.073 -0.071 0.145 -0.069 -0.067 0.135 21 H 1 -0.1302 0.568 0.8127 -0.5513 0.6398 -0.5355 0.8241 0.5178 -0.2298 -7.0E-4 -6.0E-4 0.0013 -0.365 -0.342 0.707 -0.13 -0.122 0.252 -0.122 -0.114 0.236 22 H 1 -0.4354 0.7826 -0.445 0.1241 0.5418 0.8313 0.8917 0.3067 -0.333 -5.0E-4 -4.0E-4 9.0E-4 -0.243 -0.234 0.477 -0.087 -0.084 0.17 -0.081 -0.078 0.159 23 H 1 0.0645 0.9966 -0.0508 -0.193 0.0624 0.9792 0.9791 -0.0534 0.1963 -0.0012 -0.0011 0.0023 -0.632 -0.598 1.229 -0.225 -0.213 0.439 -0.211 -0.199 0.41 24 H 1 -0.2155 0.886 -0.4107 0.7388 0.4229 0.5247 -0.6385 0.1904 0.7457 -0.0328 0.0018 0.031 -17.523 0.973 16.551 -6.253 0.347 5.906 -5.845 0.324 5.521 25 H 1 PT2003.500S 2025-06-20T11:50:29.000 -66.28821 -66.28669 -66.27689 -19.30451 -14.46384 -10.35566 -10.35494 -10.28196 -6.82517 -5.41364 -5.41130 -5.39940 -3.75878 -3.75706 -3.75685 -3.75665 -3.75434 -3.75393 -3.74543 -3.74252 -3.74231 -1.19338 -0.98090 -0.88551 -0.80025 -0.69460 -0.67008 -0.66344 -0.62194 -0.61482 -0.58943 -0.57680 -0.57446 -0.51025 -0.50471 -0.49951 -0.48905 -0.46713 -0.45594 -0.44601 -0.44249 -0.43549 -0.42811 -0.42348 -0.42007 -0.40032 -0.38498 -0.32779 -0.22205 0.05086 0.07286 0.08319 0.09220 0.09298 0.10475 0.10701 0.11271 0.12894 0.13305 0.13754 0.14121 0.15365 0.16121 0.16485 0.17004 0.17757 0.18484 0.18922 0.19318 0.19655 0.20017 0.20533 0.21101 0.22462 0.23070 0.23522 0.24413 0.25360 0.25600 0.25849 0.26970 0.27960 0.28640 0.29358 0.30082 0.31122 0.31347 0.32363 0.33273 0.33614 0.34311 0.35061 0.36775 0.37141 0.37534 0.38425 0.39069 0.39796 0.39981 0.40644 0.41169 0.41892 0.42914 0.43556 0.43938 0.44700 0.45755 0.46138 0.47029 0.47492 0.48059 0.48346 0.49488 0.49942 0.51184 0.51792 0.52733 0.53499 0.54905 0.55711 0.56419 0.57561 0.58804 0.60406 0.60896 0.61851 0.63277 0.63639 0.64597 0.65491 0.66040 0.67383 0.67699 0.68396 0.69261 0.69787 0.70680 0.71872 0.72762 0.73556 0.76094 0.76682 0.77098 0.78261 0.78812 0.80260 0.80639 0.81259 0.81547 0.83886 0.84826 0.85597 0.85915 0.86146 0.87126 0.88529 0.89908 0.91585 0.92242 0.92440 0.93959 0.94435 0.94887 0.95657 0.96335 0.96868 0.97128 0.97936 0.99170 1.00273 1.01061 1.01503 1.02191 1.03010 1.03409 1.03775 1.04336 1.04918 1.06474 1.06724 1.07976 1.08444 1.09119 1.11351 1.12025 1.12628 1.12926 1.13856 1.16062 1.16137 1.17199 1.18426 1.19428 1.20115 1.20496 1.21230 1.21423 1.23302 1.24441 1.24979 1.26531 1.27752 1.28797 1.30625 1.31280 1.32260 1.33042 1.34266 1.35054 1.35724 1.37013 1.37283 1.38734 1.39313 1.40481 1.41687 1.41853 1.42698 1.42987 1.44238 1.44432 1.45446 1.46187 1.47405 1.48843 1.48921 1.49377 1.49935 1.51241 1.51564 1.51847 1.52438 1.53298 1.54599 1.54946 1.56782 1.57462 1.58439 1.59027 1.59262 1.59906 1.61006 1.61577 1.62032 1.63040 1.63689 1.64317 1.64810 1.66958 1.67507 1.68662 1.69429 1.70661 1.72041 1.72777 1.73603 1.74841 1.76472 1.78674 1.81119 1.81394 1.84362 1.85550 1.86769 1.88530 1.89840 1.90733 1.91819 1.92680 1.94135 1.98729 1.99088 2.00749 2.04672 2.06093 2.08786 2.09391 2.10216 2.11223 2.17151 2.19568 2.21247 2.21966 2.25534 2.27546 2.29892 2.30821 2.31584 2.35525 2.40686 2.43867 2.44432 2.46445 2.48270 2.55075 2.56124 2.56946 2.59843 2.62676 2.65971 2.70693 2.74326 2.74997 2.77401 2.81060 2.82860 2.84073 2.84908 2.85771 2.86717 2.87987 2.89552 2.90624 2.91672 2.92598 2.93292 2.94151 2.96583 2.97586 2.97751 2.99194 2.99571 3.01290 3.02673 3.04120 3.06620 3.08801 3.10811 3.13189 3.15903 3.17259 3.19789 3.19859 3.21698 3.24302 3.24638 3.26133 3.28498 3.28708 3.29577 3.30801 3.31499 3.32065 3.32704 3.33974 3.34575 3.35823 3.36326 3.37087 3.39396 3.40281 3.42671 3.43425 3.44065 3.44365 3.45235 3.45970 3.47030 3.47217 3.49030 3.49986 3.50373 3.51674 3.52063 3.52422 3.52670 3.53620 3.54233 3.55032 3.55580 3.55960 3.57134 3.57866 3.58131 3.59998 3.62404 3.64101 3.65228 3.65520 3.68059 3.69650 3.70942 3.71342 3.71624 3.72730 3.73838 3.74419 3.75014 3.75969 3.76787 3.78278 3.78862 3.79585 3.80236 3.81039 3.81601 3.81901 3.82850 3.85107 3.85645 3.86251 3.86380 3.87147 3.88540 3.88578 3.89539 3.89981 3.90126 3.90569 3.94780 3.96284 3.98070 3.98789 4.00307 4.02882 4.03754 4.04984 4.06085 4.06722 4.06914 4.08299 4.08849 4.09312 4.10568 4.11130 4.12999 4.13443 4.14198 4.15647 4.16658 4.18610 4.20164 4.21359 4.22394 4.22707 4.23007 4.23886 4.24440 4.25617 4.26309 4.27390 4.27888 4.28331 4.29913 4.30521 4.32819 4.33752 4.35614 4.37014 4.38605 4.40971 4.41681 4.41762 4.46793 4.48098 4.52555 4.52871 4.53978 4.54985 4.58155 4.59926 4.60821 4.61588 4.61686 4.62771 4.64305 4.64772 4.65661 4.68014 4.68944 4.69300 4.69664 4.70381 4.70763 4.73573 4.74201 4.75842 4.77873 4.78527 4.80121 4.82070 4.85507 4.86983 4.89803 4.90238 4.93000 4.96545 5.03608 5.04447 5.06694 5.08644 5.11074 5.14546 5.17733 5.19832 5.22013 5.23140 5.25951 5.28604 5.29683 5.31686 5.32854 5.33913 5.34784 5.41047 5.43470 5.44844 5.50494 5.51165 5.52477 5.56346 5.56979 5.61628 5.63355 5.64462 5.67676 5.70070 5.70405 5.72700 5.75692 5.84075 5.99360 6.01919 6.13143 6.15493 6.56992 6.83068 6.86959 6.87197 6.88862 6.91971 6.92715 6.94710 6.95573 6.98230 6.99691 7.02404 7.03059 7.03943 7.36894 7.49992 12.32575 12.37965 12.52353 15.65528 23.06839 23.63565 23.64744 32.42924 44.36695 -66.28815 -66.28664 -66.27683 -19.30451 -14.46237 -10.35565 -10.35494 -10.28196 -6.82014 -5.41357 -5.41125 -5.39931 -3.75866 -3.75696 -3.75681 -3.75656 -3.75431 -3.75386 -3.74520 -3.74256 -3.74189 -1.19338 -0.97476 -0.88551 -0.80025 -0.69442 -0.66335 -0.65801 -0.62169 -0.61055 -0.58081 -0.57678 -0.56910 -0.50938 -0.50194 -0.49379 -0.48902 -0.46196 -0.45425 -0.44476 -0.44031 -0.43311 -0.42637 -0.41818 -0.41614 -0.39073 -0.37990 -0.32778 0.01991 0.05338 0.07297 0.08641 0.09304 0.09530 0.10633 0.10869 0.11380 0.12990 0.13494 0.13819 0.14161 0.15458 0.16196 0.16503 0.17260 0.18275 0.18682 0.19080 0.19663 0.19717 0.20123 0.20870 0.21268 0.22605 0.23107 0.23567 0.24718 0.25467 0.25809 0.26135 0.27098 0.28084 0.29018 0.29801 0.30275 0.31508 0.31794 0.32547 0.33412 0.33694 0.34511 0.35334 0.36832 0.37180 0.37730 0.38935 0.39188 0.39949 0.40149 0.41013 0.41389 0.42043 0.42998 0.43788 0.44044 0.44751 0.45911 0.46363 0.47115 0.47611 0.48235 0.48600 0.49479 0.50022 0.51254 0.51822 0.52756 0.53786 0.54979 0.55826 0.57006 0.57869 0.58940 0.60503 0.61115 0.62015 0.63631 0.64006 0.64839 0.65641 0.66233 0.67610 0.67819 0.68687 0.69455 0.69960 0.71078 0.72169 0.72993 0.74258 0.76323 0.76887 0.77235 0.78508 0.78930 0.80405 0.80821 0.81371 0.81691 0.84244 0.85107 0.85763 0.85945 0.86415 0.87196 0.88597 0.90048 0.91807 0.92309 0.92492 0.94262 0.94532 0.95109 0.96401 0.96572 0.97050 0.97273 0.98031 0.99243 1.00316 1.01228 1.01724 1.02255 1.03198 1.03546 1.03827 1.04427 1.05157 1.06527 1.06795 1.08030 1.08497 1.09291 1.11441 1.12152 1.12673 1.13277 1.14097 1.16135 1.16285 1.17451 1.18514 1.19485 1.20193 1.20612 1.21355 1.21919 1.23551 1.24705 1.25138 1.26653 1.27942 1.28980 1.30774 1.31399 1.32395 1.33088 1.34688 1.35120 1.36088 1.37193 1.37647 1.38853 1.39437 1.40734 1.41762 1.41939 1.42757 1.43266 1.44354 1.44712 1.45656 1.46328 1.47571 1.48934 1.49416 1.49576 1.50161 1.51403 1.51988 1.52200 1.52652 1.53561 1.54748 1.55244 1.57095 1.57602 1.58595 1.59101 1.59562 1.60094 1.61187 1.61729 1.62212 1.63208 1.63816 1.64574 1.65047 1.67090 1.67566 1.68883 1.69546 1.70844 1.72996 1.73179 1.73822 1.75054 1.76973 1.79055 1.81497 1.81846 1.84394 1.85816 1.86890 1.89233 1.90105 1.91205 1.92538 1.92966 1.94497 1.99042 1.99644 2.00898 2.04829 2.06330 2.09311 2.10109 2.11150 2.12767 2.17280 2.22259 2.22531 2.24324 2.25888 2.27846 2.30159 2.32036 2.33524 2.37092 2.40828 2.44782 2.45637 2.48552 2.49117 2.55105 2.56872 2.58636 2.60092 2.62691 2.66042 2.70904 2.74379 2.75040 2.77411 2.81075 2.82897 2.84097 2.84937 2.85809 2.86844 2.88026 2.89874 2.90657 2.91695 2.92733 2.93334 2.94514 2.96609 2.97625 2.98107 2.99474 2.99820 3.01425 3.02759 3.04347 3.06664 3.08858 3.10838 3.13235 3.15908 3.17286 3.19824 3.20102 3.21710 3.24330 3.24642 3.26241 3.28528 3.28813 3.29834 3.30812 3.31626 3.32176 3.32719 3.34096 3.34646 3.35987 3.36418 3.37141 3.39432 3.40293 3.42766 3.43438 3.44132 3.44511 3.45334 3.46052 3.47162 3.47294 3.49166 3.50081 3.50490 3.51715 3.52147 3.52531 3.52735 3.53901 3.54481 3.55066 3.55699 3.56004 3.57266 3.58144 3.58280 3.60027 3.62531 3.64410 3.65360 3.65590 3.68068 3.69711 3.71198 3.71474 3.71837 3.72784 3.73920 3.74538 3.75044 3.76099 3.77224 3.78472 3.79034 3.79630 3.80425 3.81391 3.81687 3.81997 3.82938 3.85240 3.85774 3.86283 3.86464 3.87211 3.88607 3.88711 3.89574 3.90102 3.90150 3.90621 3.95259 3.96318 3.98201 3.98824 4.00531 4.03024 4.03882 4.05125 4.06252 4.06940 4.07085 4.08554 4.08910 4.09407 4.10754 4.11165 4.13016 4.13606 4.14393 4.15733 4.17002 4.18848 4.20312 4.21386 4.22503 4.22825 4.23229 4.23989 4.24506 4.25657 4.26456 4.27503 4.28047 4.28513 4.30113 4.30532 4.32986 4.33859 4.35817 4.37229 4.38782 4.41198 4.41790 4.41867 4.46846 4.48602 4.52639 4.53412 4.54224 4.55234 4.58251 4.60033 4.60919 4.61690 4.61831 4.62994 4.64474 4.65082 4.65931 4.68022 4.69009 4.69338 4.69952 4.70423 4.70830 4.73774 4.74299 4.75972 4.77952 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2025-06-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1147.8354861 S2=0.753315 S2-1=0. S2A=0.750008 RMSD=3.423e-09 Dipole=1.4297507,0.4115501,-1.2168149 Quadrupole=5.1399718,-3.5635781,-1.5763937,2.3398441,2.335073,1.1647507 PG=C01 [X(C3H17B1N1O1Si3)] 0 -2.7641370913 0.2815064918 -0.0333927302 0 -3.7154325924 -0.360926165 -1.4159040495 0 -3.3764051028 0.4238721054 -2.6365014226 0 -3.3383671184 -1.7860762503 -1.6010443893 0 -5.1579483481 -0.2137451537 -1.1032468912 0 -0.9541291068 0.2685327787 -0.2579516744 0 -0.698786289 1.0460243018 -1.5004867944 0 -0.4077767369 0.919696642 0.9518935933 0 -0.6045939956 -1.163448139 -0.403771003 0 -3.4613770697 1.7846129502 0.8188412595 0 -4.9410394069 1.7635887663 0.980457797 0 -2.6684563627 2.2720766322 1.9806119775 0 -3.2176754574 2.8228664517 -0.2565281237 0 -3.1682263579 -0.4640358078 1.3196489683 0 2.2551223361 -0.7309388463 1.4956539793 0 2.9091361394 -0.8069075062 2.3639704894 0 2.5684668866 0.1094645819 0.5124981221 0 3.4766170631 0.7256224609 0.5373521227 0 1.7797063443 0.2974429497 -0.5753659395 0 2.3688861393 0.9639830644 -1.6668775444 0 3.1821405498 0.3647650772 -2.108637137 0 1.5844240433 1.1101893754 -2.4194283986 0 2.7646201465 1.9504962435 -1.3698705843 0 1.3525361476 -1.3442679954 1.4631472276 0 -4.1513404597 -1.1705412723 1.2353388571 0 -2.2339912602 -0.728169597 2.0475581983