Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 14 14 24 25 133 (5D, 7F) def2SVP 36 36 C1[X(C5H7BN)] C1[X(C5H7BN)] UwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 84.87119999999999 0 2 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.8576,1.2988,-.0006;-.6118,-.605,0;.4987,-1.4178,.0004;1.8101,-.9107,.0005;1.9571,.4915,-.0003;.9306,2.3853,-.0013;.3334,-2.497,.0005;2.6732,-1.576,.001;2.9441,.9568,-.0008;-1.5439,1.7279,.0008;-2.6812,1.3447,.0017;-1.2692,2.9019,.0007;-.4568,.8017,.0001;-1.5911,-1.0361,-.0004; /usr/local/CompChem/Gaussian/g16/g16 Output=41_rad.log chk=41_rad.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 12 12 12 12 12 1 1 1 1 11 1 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 2 3 3 4 4 5 10 10 10 5 6 13 3 13 14 4 7 5 8 9 11 12 13 1.3641 1.0889 1.4052 1.3761 1.4153 1.07 1.4061 1.0919 1.4099 1.0897 1.0912 1.2001 1.2057 1.4281 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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 12 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 13 13 13 6 13 13 13 14 14 4 7 7 5 8 8 4 9 9 12 13 13 2 10 10 122.4444 122.9934 114.5622 119.9134 120.0433 120.0433 122.6639 117.4973 119.8388 117.1169 121.242 121.641 120.308 118.4732 121.2188 121.7874 120.9519 117.2607 117.0044 118.8548 124.1408 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 6 6 13 13 5 5 6 6 13 13 14 14 3 3 14 14 2 2 7 7 3 3 8 8 11 11 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 4 4 4 4 5 5 5 5 13 13 13 13 4 9 4 9 2 10 2 10 4 7 4 7 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 -179.9977 -0.0033 0.0161 -179.9895 -0.0556 179.9508 179.9572 -0.0364 -0.0249 179.9923 179.9751 -0.0077 0.0588 -179.948 -179.9412 0.052 -0.0158 179.9906 179.9666 -0.027 0.0204 -179.9739 -179.986 0.0198 -179.9864 0.0205 -0.0019 -179.995 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 140 A 133 A 224 140 262.3678695288 14 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 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01599 0.01729 0.01849 0.01901 0.01952 0.01983 0.02051 0.02166 0.02179 0.02239 0.02320 0.12091 0.16000 0.16000 0.16000 0.16038 0.16071 0.16452 0.21867 0.22036 0.23462 0.24121 0.24297 0.24672 0.34640 0.34654 0.34856 0.34968 0.35903 0.38029 0.40842 0.41364 0.43660 0.44370 0.46052 0.51694 -1.19232753e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.58204 2.05846 2.65271 2.58308 2.65158 2.05868 2.66714 2.06260 2.66858 2.05898 2.06265 2.27771 2.27756 2.68987 2.14473 2.13165 2.00680 2.13214 2.14437 2.00667 2.11194 2.06291 2.10834 2.04370 2.12024 2.11925 2.11229 2.06334 2.10756 2.15119 2.06553 2.06647 2.03464 2.12420 2.12434 -3.14157 0.00001 0.00004 -3.14157 -0.00012 3.14147 3.14148 -0.00011 -0.00004 3.14157 3.14158 -0.00000 0.00012 -3.14147 -3.14149 0.00010 -0.00005 3.14155 3.14153 -0.00005 0.00005 -3.14153 -3.14155 0.00006 3.14098 -0.00061 0.00061 -3.14099 0.00018 -0.00000 -0.00014 -0.00013 0.00018 -0.00008 0.00014 0.00002 -0.00023 -0.00000 0.00000 -0.00003 -0.00000 0.00007 -0.00003 0.00002 0.00001 -0.00008 -0.00000 0.00008 0.00005 0.00001 -0.00006 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00011 0.00000 -0.00012 0.00002 -0.00003 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 0.00003 0.00003 -0.00003 -0.00003 -0.00017 0.00008 0.00004 -0.00022 -0.00020 0.00004 0.00029 -0.00011 0.00003 -0.00003 0.00002 0.00005 -0.00000 -0.00014 0.00005 -0.00026 0.00021 0.00041 0.00062 -0.00103 -0.00048 0.00009 0.00039 0.00012 0.00014 -0.00026 0.00016 -0.00010 -0.00007 0.00033 -0.00070 0.00036 0.00005 0.00052 -0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00016 0.00015 -0.00015 -0.00017 0.00062 -0.00010 -0.00040 -0.00021 0.00087 -0.00028 0.00029 0.00012 -0.00079 0.00003 0.00001 -0.00016 -0.00005 0.00036 -0.00016 0.00024 -0.00008 -0.00067 -0.00045 0.00112 0.00057 0.00013 -0.00070 -0.00004 -0.00028 0.00032 -0.00016 0.00021 -0.00006 0.00077 0.00037 -0.00114 0.00006 -0.00045 0.00040 -0.00001 -0.00001 -0.00004 -0.00003 0.00010 0.00004 0.00007 0.00002 0.00003 0.00004 0.00000 0.00001 -0.00009 -0.00004 -0.00006 -0.00001 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00130 0.00124 -0.00123 -0.00129 0.00045 -0.00002 -0.00036 -0.00043 0.00067 -0.00023 0.00057 0.00001 -0.00076 0.00000 0.00003 -0.00011 -0.00005 0.00023 -0.00011 -0.00002 0.00013 -0.00026 0.00017 0.00009 0.00009 0.00022 -0.00031 0.00008 -0.00015 0.00007 0.00001 0.00012 -0.00013 0.00110 -0.00033 -0.00078 0.00011 0.00006 -0.00017 -0.00001 -0.00001 -0.00004 -0.00004 0.00010 0.00003 0.00008 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00010 -0.00003 -0.00007 -0.00000 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00146 0.00139 -0.00139 -0.00146 2.58250 2.05845 2.65235 2.58266 2.65226 2.05845 2.66772 2.06262 2.66783 2.05899 2.06267 2.27760 2.27751 2.69010 2.14463 2.13163 2.00693 2.13188 2.14454 2.00676 2.11203 2.06313 2.10803 2.04378 2.12009 2.11931 2.11230 2.06345 2.10743 2.15230 2.06520 2.06569 2.03475 2.12427 2.12417 -3.14158 0.00000 0.00000 3.14158 -0.00002 3.14150 3.14156 -0.00010 0.00000 -3.14158 3.14158 0.00001 0.00002 -3.14151 -3.14157 0.00010 -0.00002 3.14158 3.14156 -0.00003 0.00002 -3.14156 -3.14158 0.00003 -3.14074 0.00078 -0.00078 3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000062 0.001334 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.812456e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 3 3 4 4 5 10 10 10 5 6 13 3 13 14 4 7 5 8 9 11 12 13 1.3664 1.0893 1.4038 1.3669 1.4032 1.0894 1.4114 1.0915 1.4122 1.0896 1.0915 1.2053 1.2052 1.4234 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 12 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 13 13 13 6 13 13 13 14 14 4 7 7 5 8 8 4 9 9 12 13 13 2 10 10 122.884 122.1348 114.9812 122.1629 122.8633 114.9739 121.0052 118.196 120.7987 117.0954 121.4806 121.424 121.0254 118.2204 120.7542 123.2543 118.3459 118.3998 116.5763 121.7078 121.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 13 13 5 5 6 6 13 13 14 14 3 3 14 14 2 2 7 7 3 3 8 8 11 11 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 4 4 4 4 5 5 5 5 13 13 13 4 9 4 9 2 10 2 10 4 7 4 7 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 -179.9985 0.0006 0.0023 180.0014 -0.0069 179.993 179.9938 -0.0063 -0.0021 -180.0014 179.9991 -0.0002 0.0068 -179.9931 -179.9942 0.0058 -0.0028 179.9976 179.9965 -0.0031 0.0027 -179.9964 -179.9977 0.0032 -180.0349 -0.035 0.0347 -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 -0.0059992270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.8576,1.2988,-.0006;-.6118,-.605,0;.4987,-1.4178,.0005;1.8101,-.9108,.0005;1.9571,.4915,-.0003;.9306,2.3853,-.0013;.3334,-2.497,.0005;2.6732,-1.576,.001;2.9441,.9568,-.0008;-1.5439,1.7279,.0008;-2.6812,1.3447,.0017;-1.2692,2.9019,.0007;-.4568,.8017,.0001;-1.5911,-1.0361,-.0004; 0.000000 2.404918 0.000000 2.740191 1.376051 0.000000 2.406176 2.441116 1.406073 0.000000 1.364073 2.793061 2.402529 1.409920 0.000000 1.088896 3.364639 3.827479 3.411373 2.154089 0.000000 3.831885 2.114960 1.091858 2.167242 3.401093 4.918697 0.000000 3.400157 3.425465 2.180321 1.089687 2.187976 4.327612 2.514558 0.000000 2.114422 3.883754 3.408615 2.184844 1.091232 2.468817 4.329483 2.547165 0.000000 2.439493 2.512247 3.750601 4.267549 3.712869 2.560323 4.623234 5.357193 4.553799 0.000000 3.539038 2.843231 4.212177 5.025831 4.716057 3.758671 4.883320 6.099170 5.638669 1.200090 0.000000 2.663298 3.568043 4.667429 4.900916 4.027300 2.259676 5.631799 5.966100 4.640704 1.205728 2.102010 0.000000 1.405195 1.415286 2.416393 2.841038 2.433684 2.105313 3.392098 3.930688 3.404431 1.428145 2.289716 2.251849 0.000000 3.383453 1.070000 2.124316 3.403542 3.863012 4.250241 2.416239 4.298361 4.953754 2.764361 2.618471 3.951117 2.159692 0.000000 C5H7BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.2931,-1.17,-.0004;.2543,1.2346,-.0005;-1.1206,1.1774,.0001;-1.8296,-.0368,.0005;-1.0699,-1.2246,0;.9136,-2.0648,-.0009;-1.6645,2.1241,-.0001;-2.9191,-.0551,.001;-1.5513,-2.2039,-.0002;2.4379,-.0077,.0005;3.0879,1.0011,.0011;2.9554,-1.0967,.0007;1.0105,.0383,-.0001;.751,2.1823,-.0012; 5.6060388 2.7447147 1.8425857 -14.49970 -10.34212 -10.34162 -10.31207 -10.31128 -10.30619 -6.85886 -1.05857 -0.90767 -0.86733 -0.75028 -0.72650 -0.66500 -0.58650 -0.58073 -0.55614 -0.52883 -0.51801 -0.49338 -0.45292 -0.44914 -0.41152 -0.40458 -0.36695 -0.22123 0.05226 0.05689 0.13906 0.17304 0.18503 0.18616 0.20668 0.22031 0.22568 0.24657 0.26112 0.29845 0.32781 0.34486 0.37473 0.38504 0.41577 0.42742 0.43312 0.48690 0.49178 0.52310 0.54065 0.54552 0.55510 0.58151 0.60352 0.60426 0.63534 0.67701 0.70366 0.72097 0.72667 0.72758 0.75123 0.76682 0.78352 0.79190 0.79886 0.82043 0.84033 0.84845 0.89431 0.96256 0.96463 1.02137 1.06281 1.08028 1.12723 1.14319 1.26471 1.27274 1.31511 1.33718 1.35084 1.37117 1.40208 1.41949 1.45598 1.46555 1.52144 1.61246 1.70076 1.74304 1.78308 1.78383 1.82725 1.83247 1.83411 1.84884 1.87201 1.87466 1.94021 1.95607 1.97807 2.00336 2.01703 2.05834 2.06489 2.07221 2.10748 2.17316 2.18953 2.21694 2.25170 2.29095 2.38802 2.40074 2.41806 2.48214 2.48275 2.51762 2.62413 2.65707 2.70628 2.75466 2.75723 2.79489 2.80238 2.81584 2.82372 2.98007 3.01665 3.08618 3.18007 3.23321 3.43070 3.70690 -14.49934 -10.33762 -10.33757 -10.31437 -10.31336 -10.30040 -6.85720 -1.05317 -0.90153 -0.86029 -0.73482 -0.72472 -0.66066 -0.57988 -0.57516 -0.55459 -0.52659 -0.50049 -0.48925 -0.45011 -0.44665 -0.40979 -0.37918 -0.34558 -0.00037 0.06202 0.08475 0.14034 0.17362 0.18809 0.20796 0.20911 0.22231 0.22752 0.24869 0.26511 0.30057 0.32948 0.34948 0.37615 0.38757 0.42962 0.43490 0.43694 0.48921 0.49465 0.52599 0.54239 0.55373 0.56257 0.58765 0.60692 0.61098 0.65635 0.67970 0.70329 0.72553 0.73277 0.73383 0.75636 0.76787 0.78711 0.79176 0.80133 0.82517 0.84366 0.85031 0.89839 0.96494 0.97103 1.03648 1.06377 1.08243 1.14341 1.14557 1.27037 1.27312 1.31934 1.34702 1.36173 1.37271 1.40416 1.42710 1.45914 1.47577 1.52171 1.62071 1.70511 1.74445 1.78716 1.78802 1.82913 1.83953 1.83976 1.85490 1.87571 1.88142 1.94503 1.96569 1.98183 2.01096 2.02148 2.06214 2.06607 2.08069 2.12031 2.17642 2.19442 2.22064 2.25065 2.30210 2.39071 2.40892 2.42519 2.48489 2.49112 2.52579 2.62824 2.66030 2.71523 2.75731 2.76109 2.79707 2.81276 2.81907 2.82580 2.98244 3.02323 3.08910 3.18321 3.23532 3.43378 3.70968 2-A. -1.4120 0.0588 -0.0012 1.4132 -44.2925 -37.3832 -45.2311 0.0812 -0.0038 -0.0008 -1.9902 4.9191 -2.9289 0.0812 -0.0038 -0.0008 -34.3857 0.8398 -0.0024 -6.5771 0.1067 -0.0031 -0.2836 0.0453 -0.0092 -0.0005 -662.7862 -277.7777 -49.1798 1.0237 -0.0426 1.1764 -0.0050 -0.0066 -0.0011 -151.0152 -117.4152 -66.0939 -0.0008 -0.0080 0.1043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.8843,1.3154,-.0001;-.5836,-.568,.0006;.488,-1.4166,.0004;1.809,-.9196,0;1.9683,.4835,-.0003;.972,2.4011,-.0004;.295,-2.4909,.0006;2.6687,-1.589,-.0001;2.9633,.9323,-.0007;-1.5545,1.7019,.0007;-2.6579,1.2169,.0005;-1.3549,2.8905,-.0001;-.4317,.8269,.0004;-1.6151,-.9184,.0009; 0.000000 2.387848 0.000000 2.760577 1.366907 0.000000 2.418701 2.418270 1.411392 0.000000 1.366358 2.760032 2.408694 1.412153 0.000000 1.089291 3.351958 3.848296 3.424577 2.160942 0.000000 3.851616 2.114150 1.091481 2.181951 3.412761 4.938646 0.000000 3.408675 3.408794 2.187532 1.089567 2.187629 4.335815 2.539253 0.000000 2.113945 3.851115 3.412385 2.182187 1.091505 2.474359 4.340234 2.538378 0.000000 2.469218 2.468794 3.727817 4.264382 3.727481 2.621469 4.582604 5.353949 4.582807 0.000000 3.543598 2.736568 4.102718 4.951562 4.683971 3.818217 4.740066 6.020464 5.628380 1.205312 0.000000 2.737735 3.543452 4.684807 4.952484 4.103307 2.377854 5.628665 6.021206 4.741439 1.205235 2.120977 0.000000 1.403755 1.403158 2.424723 2.840963 2.424441 2.109176 3.396496 3.930530 3.396617 1.423419 2.260104 2.260669 0.000000 3.352122 1.089407 2.161329 3.424103 3.847868 4.208598 2.474217 4.336015 4.938276 2.620942 2.376320 3.817719 2.108657 0.000000 C5H7BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.272,-1.1942,0;.272,1.1937,0;-1.0949,1.2043,0;-1.8312,.0002,0;-1.0943,-1.2044,0;.8703,-2.1044,-.0001;-1.6031,2.1702,-.0001;-2.9208,-.0004,.0001;-1.6032,-2.17,0;2.4331,.0002,.0002;3.0053,1.061,-.0004;3.0064,-1.06,-.0004;1.0097,.0001,.0001;.8702,2.1042,-.0001; 5.6336887 2.7505831 1.8482141 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 0.7923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C H H H H B H H N H 13 13 13 13 13 1 1 1 1 11 1 1 14 1 0.05963 0.06656 -0.05490 0.08837 -0.05049 -0.00511 0.00221 -0.00728 0.00197 0.03221 -0.00345 -0.00347 -0.02602 -0.00559 67.03110 74.83134 -61.72160 99.34020 -56.76216 -22.86283 9.88940 -32.55786 8.79187 46.20589 -15.39982 -15.52049 -8.40603 -25.00658 23.91836 26.70168 -22.02380 35.44705 -20.25415 -8.15803 3.52879 -11.61745 3.13716 16.48741 -5.49504 -5.53810 -2.99948 -8.92297 22.35917 24.96105 -20.58811 33.13632 -18.93382 -7.62622 3.29875 -10.86013 2.93265 15.41263 -5.13683 -5.17708 -2.80395 -8.34130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.185809 -0.206716 0.091420 -0.251790 0.082491 -0.007709 0.007354 0.036738 0.007253 -0.058089 0.001329 -0.001376 -0.068416 -0.016026 -0.182019 -0.201829 0.077892 -0.270092 0.068769 0.011770 -0.000921 -0.036562 -0.001162 -0.069572 0.001232 0.004186 -0.065336 0.018621 0.367829 0.408545 -0.169312 0.521882 -0.151260 -0.004061 -0.006433 -0.000176 -0.006091 0.127661 -0.002562 -0.002810 0.133752 -0.002595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.004153 0.004087 0.010463 0.000288 -0.007700 -0.021765 0.005756 0.001400 -0.003983 -0.000400 0.012805 -0.012098 -0.000163 0.021945 0.000127 0.000193 -0.000070 0.000415 -0.000057 0.000000 -0.000007 -0.000020 -0.000006 -0.000140 0.000001 -0.000004 0.000043 0.000000 -0.000124 0.000268 -0.000073 -0.000058 0.000066 0.000009 -0.000001 -0.000003 0.000002 -0.000026 0.000005 -0.000002 0.000033 -0.000016 0.8412 0.5408 -1.0E-4 -0.5408 0.8412 3.0E-4 2.0E-4 -2.0E-4 1.0 -0.1885 -0.1793 0.3678 -25.292 -24.067 49.359 -9.025 -8.588 17.613 -8.437 -8.028 16.464 1 C 13 0.8698 -0.4933 -1.0E-4 0.4933 0.8698 -5.0E-4 3.0E-4 4.0E-4 1.0 -0.209 -0.1995 0.4085 -28.05 -26.772 54.823 -10.009 -9.553 19.562 -9.357 -8.93 18.287 2 C 13 3.0E-4 3.0E-4 1.0 -0.4781 0.8783 -1.0E-4 0.8783 0.4781 -4.0E-4 -0.1693 0.0722 0.0971 -22.72 9.688 13.032 -8.107 3.457 4.65 -7.579 3.232 4.347 3 C 13 -0.0157 0.9999 1.0E-4 0.9999 0.0157 -5.0E-4 5.0E-4 -1.0E-4 1.0 -0.2701 -0.2518 0.5219 -36.244 -33.787 70.032 -12.933 -12.056 24.989 -12.09 -11.27 23.36 4 C 13 2.0E-4 -3.0E-4 1.0 0.4091 0.9125 2.0E-4 0.9125 -0.4091 -3.0E-4 -0.1513 0.0653 0.0859 -20.298 8.765 11.533 -7.243 3.128 4.115 -6.771 2.924 3.847 5 C 13 0.8392 0.5438 -3.0E-4 4.0E-4 -1.0E-4 1.0 -0.5438 0.8392 3.0E-4 -0.0218 -0.0041 0.0259 -11.639 -2.167 13.806 -4.153 -0.773 4.926 -3.882 -0.723 4.605 6 H 1 8.0E-4 -6.0E-4 1.0 -0.4562 0.8899 9.0E-4 0.8899 0.4562 -4.0E-4 -0.0064 -0.0039 0.0103 -3.432 -2.066 5.498 -1.225 -0.737 1.962 -1.145 -0.689 1.834 7 H 1 -0.0191 0.9998 1.0E-4 5.0E-4 -1.0E-4 1.0 0.9998 0.0191 -5.0E-4 -0.0366 -2.0E-4 0.0368 -19.522 -0.094 19.616 -6.966 -0.034 7.0 -6.512 -0.031 6.543 8 H 1 4.0E-4 -0.0 1.0 0.37 0.929 -1.0E-4 0.929 -0.37 -4.0E-4 -0.0061 -0.0027 0.0088 -3.25 -1.466 4.716 -1.16 -0.523 1.683 -1.084 -0.489 1.573 9 H 1 0.0348 0.9994 2.0E-4 0.9994 -0.0348 7.0E-4 -8.0E-4 -1.0E-4 1.0 -0.0696 -0.0581 0.1277 -11.914 -9.943 21.857 -4.251 -3.548 7.799 -3.974 -3.317 7.291 10 B 11 -0.7058 0.7084 -3.0E-4 -4.0E-4 0.0 1.0 0.7084 0.7058 3.0E-4 -0.0115 -0.0026 0.0141 -6.149 -1.367 7.516 -2.194 -0.488 2.682 -2.051 -0.456 2.507 11 H 1 0.7823 0.6229 6.0E-4 -4.0E-4 -4.0E-4 1.0 -0.6229 0.7823 0.0 -0.011 -0.0028 0.0138 -5.874 -1.499 7.373 -2.096 -0.535 2.631 -1.959 -0.5 2.459 12 H 1 0.9986 0.0527 -2.0E-4 -0.0527 0.9986 -2.0E-4 2.0E-4 2.0E-4 1.0 -0.0684 -0.0653 0.1338 -2.639 -2.52 5.159 -0.942 -0.899 1.841 -0.88 -0.84 1.721 13 N 14 -5.55520481e-01 2.31308996e-02 -4.72099571e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 1 1 1 1 5 1 1 7 1 0.000688428 -0.000349721 0.000014858 0.029791398 0.007483619 0.000024270 -0.006669767 -0.001852903 -0.000020758 0.001019992 -0.001340294 0.000011276 -0.001072464 0.000734078 -0.000006094 -0.000169590 0.000015603 0.000003654 -0.000263905 -0.000309176 0.000004693 -0.000029839 0.000041222 -0.000005542 0.000000039 0.000046848 0.000001055 0.001709042 -0.001564344 0.000012389 -0.001172136 -0.003901272 -0.000008321 -0.000278499 0.000032643 -0.000004712 -0.007238629 -0.001694464 -0.000033777 -0.016314068 0.002658162 0.000007008 0.029791398 0.005663793 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7919 0.7918 open 1 1 1 -274.035847846111 -274.035850244802 -0.000002398692 -274.035850489102 -0.000000244300 -274.035850620537 -0.000000131435 -274.035850683943 -0.000000063406 -274.035850727485 -0.000000043542 -274.035850743989 -0.000000016505 -274.035850748139 -0.000000004150 -274.035850748453 -0.000000000314 -274.035850748478 -0.000000000024 -274.035850748481 -0.000000000004 -274.035850748 11 0.7918 2.709335575434e+02 -1.158901688363e+03 3.512187170324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572821190 LenY= 1572801149 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. 0.7918 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C H H H H B H H N H 13 13 13 13 13 1 1 1 1 11 1 1 14 1 0.06209 0.06240 -0.05261 0.09002 -0.05250 -0.00528 0.00208 -0.00738 0.00208 0.03283 -0.00354 -0.00354 -0.02702 -0.00530 69.80204 70.15255 -59.14585 101.20516 -59.01869 -23.59580 9.30884 -32.99128 9.28341 47.09030 -15.83075 -15.83568 -8.73109 -23.70571 24.90710 25.03217 -21.10471 36.11252 -21.05933 -8.41957 3.32163 -11.77211 3.31255 16.80299 -5.64880 -5.65056 -3.11547 -8.45879 23.28345 23.40037 -19.72893 33.75841 -19.68651 -7.87071 3.10510 -11.00471 3.09661 15.70763 -5.28057 -5.28221 -2.91238 -7.90737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.192847 -0.193768 0.086404 -0.255746 0.086189 -0.009289 0.007243 0.037317 0.007195 -0.059549 -0.000504 -0.000495 -0.063994 -0.009329 -0.187937 -0.188900 0.072841 -0.273895 0.072615 0.013145 -0.000994 -0.037129 -0.000956 -0.071050 0.003170 0.003154 -0.061997 0.013185 0.380785 0.382668 -0.159245 0.529641 -0.158804 -0.003855 -0.006249 -0.000188 -0.006239 0.130599 -0.002666 -0.002659 0.125992 -0.003856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.004340 0.004372 0.008743 -0.000013 -0.008691 -0.022102 0.004786 0.000040 -0.004789 -0.000008 0.012617 -0.012633 -0.000024 0.022210 -0.000006 -0.000008 0.000003 0.000029 0.000003 -0.000000 -0.000000 -0.000002 -0.000000 0.000029 -0.000004 -0.000004 -0.000096 -0.000000 -0.000038 0.000036 -0.000008 0.000001 0.000008 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000008 0.000008 -0.000001 -0.000001 0.8638 0.5038 0.0 -0.5038 0.8638 1.0E-4 -0.0 -1.0E-4 1.0 -0.1954 -0.1854 0.3808 -26.218 -24.88 51.098 -9.355 -8.878 18.233 -8.745 -8.299 17.044 1 C 13 0.8621 -0.5067 0.0 0.5067 0.8621 -0.0 -0.0 1.0E-4 1.0 -0.1963 -0.1863 0.3827 -26.347 -25.004 51.35 -9.401 -8.922 18.323 -8.788 -8.34 17.129 2 C 13 -0.0 0.0 1.0 -0.4399 0.898 -0.0 0.898 0.4399 -0.0 -0.1592 0.0686 0.0907 -21.369 9.2 12.169 -7.625 3.283 4.342 -7.128 3.069 4.059 3 C 13 7.0E-4 1.0 -0.0 1.0 -7.0E-4 -0.0 0.0 0.0 1.0 -0.2739 -0.2557 0.5296 -36.754 -34.319 71.073 -13.115 -12.246 25.361 -12.26 -11.447 23.707 4 C 13 -0.0 -0.0 1.0 0.4385 0.8987 0.0 0.8987 -0.4385 -0.0 -0.1588 0.0684 0.0904 -21.31 9.175 12.135 -7.604 3.274 4.33 -7.108 3.061 4.048 5 C 13 0.8522 0.5232 -0.0 0.0 -0.0 1.0 -0.5232 0.8522 0.0 -0.0229 -0.0039 0.0267 -12.196 -2.057 14.253 -4.352 -0.734 5.086 -4.068 -0.686 4.754 6 H 1 0.0 0.0 1.0 -0.417 0.9089 -0.0 0.9089 0.417 -0.0 -0.0062 -0.0032 0.0094 -3.334 -1.702 5.036 -1.19 -0.607 1.797 -1.112 -0.568 1.68 7 H 1 -5.0E-4 1.0 -0.0 0.0 0.0 1.0 1.0 5.0E-4 -0.0 -0.0371 -2.0E-4 0.0373 -19.81 -0.101 19.911 -7.069 -0.036 7.105 -6.608 -0.034 6.641 8 H 1 0.0 0.0 1.0 0.4195 0.9078 -0.0 0.9078 -0.4195 -0.0 -0.0062 -0.0032 0.0094 -3.329 -1.691 5.02 -1.188 -0.603 1.791 -1.11 -0.564 1.674 9 H 1 7.0E-4 1.0 -0.0 1.0 -7.0E-4 -2.0E-4 2.0E-4 0.0 1.0 -0.071 -0.0595 0.1306 -12.165 -10.196 22.36 -4.341 -3.638 7.979 -4.058 -3.401 7.459 10 B 11 0.7563 -0.6542 -3.0E-4 6.0E-4 2.0E-4 1.0 0.6542 0.7563 -5.0E-4 -0.0114 -0.0027 0.0141 -6.092 -1.423 7.514 -2.174 -0.508 2.681 -2.032 -0.475 2.506 11 H 1 0.7559 0.6546 -3.0E-4 6.0E-4 -2.0E-4 1.0 -0.6546 0.7559 5.0E-4 -0.0114 -0.0027 0.0141 -6.101 -1.419 7.52 -2.177 -0.506 2.683 -2.035 -0.473 2.508 12 H 1 0.9999 0.012 5.0E-4 -0.012 0.9999 -0.0 -5.0E-4 -0.0 1.0 -0.064 -0.062 0.126 -2.468 -2.391 4.859 -0.881 -0.853 1.734 -0.823 -0.798 1.621 13 N 14 PT447.600S 2024-06-28T13:24:42.000 -14.49849 -10.34187 -10.34184 -10.31237 -10.31234 -10.30725 -6.85868 -1.06201 -0.90806 -0.86766 -0.74919 -0.72892 -0.66584 -0.58513 -0.58137 -0.55567 -0.52790 -0.52000 -0.49230 -0.45317 -0.44931 -0.41338 -0.40487 -0.36741 -0.22104 0.05276 0.05652 0.13834 0.17269 0.18432 0.18636 0.20885 0.22113 0.22290 0.24800 0.26080 0.29985 0.32969 0.34323 0.37520 0.38624 0.41568 0.42895 0.43312 0.48378 0.49055 0.52800 0.54114 0.54648 0.55489 0.58175 0.60287 0.60536 0.63513 0.67662 0.70197 0.72112 0.72230 0.72658 0.75138 0.76640 0.78195 0.79183 0.80131 0.82090 0.84036 0.84519 0.89597 0.96116 0.96848 1.01929 1.06643 1.07840 1.12931 1.14296 1.26356 1.26633 1.31397 1.33576 1.34820 1.37239 1.41423 1.42503 1.45703 1.46976 1.51127 1.62522 1.70359 1.74319 1.77861 1.77944 1.82713 1.82855 1.83261 1.84442 1.86773 1.87071 1.95962 1.96073 1.97721 1.99173 2.01488 2.05357 2.05834 2.07485 2.09879 2.16842 2.19650 2.19698 2.24755 2.28586 2.38392 2.41067 2.41619 2.47542 2.47710 2.51992 2.63498 2.64825 2.70749 2.75235 2.75402 2.79265 2.80954 2.81445 2.81461 2.97923 3.02142 3.08913 3.17886 3.22583 3.43741 3.70777 -14.49819 -10.33767 -10.33762 -10.31455 -10.31452 -10.30137 -6.85698 -1.05674 -0.90186 -0.86075 -0.73326 -0.72757 -0.66156 -0.57729 -0.57702 -0.55412 -0.52581 -0.50269 -0.48801 -0.44999 -0.44707 -0.41164 -0.37921 -0.34660 -0.00011 0.06233 0.08489 0.13972 0.17335 0.18707 0.20908 0.21034 0.22343 0.22430 0.25001 0.26489 0.30223 0.33133 0.34789 0.37665 0.38866 0.43158 0.43420 0.43716 0.48614 0.49296 0.53193 0.54137 0.55532 0.56240 0.58824 0.60800 0.61011 0.65621 0.67924 0.70163 0.72635 0.72779 0.73294 0.75689 0.76724 0.78555 0.79119 0.80376 0.82580 0.84366 0.84716 0.90021 0.96354 0.97461 1.03465 1.06732 1.08050 1.14535 1.14562 1.26661 1.26937 1.31803 1.34540 1.35913 1.37415 1.41596 1.43283 1.46286 1.47779 1.51161 1.63392 1.70762 1.74442 1.78251 1.78329 1.82763 1.83789 1.83845 1.85052 1.87038 1.87717 1.96562 1.96930 1.98097 1.99962 2.01939 2.05736 2.05935 2.08397 2.11155 2.17168 2.20032 2.20055 2.24599 2.29791 2.38664 2.41927 2.42337 2.47922 2.48421 2.52799 2.63956 2.65115 2.71629 2.75629 2.75698 2.79453 2.81500 2.81955 2.81975 2.98297 3.02642 3.09199 3.18230 3.22774 3.44042 3.71052 2-A. -5.53076404e-01 -7.26410777e-04 1.69144369e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4058 -0.0018 0.0004 1.4058 -44.2456 -37.5477 -45.2389 -0.0019 0.0013 0.0000 -1.9015 4.7964 -2.8949 -0.0019 0.0013 0.0000 -34.4336 -0.0046 0.0000 -6.5789 -0.0151 0.0034 -0.2948 -0.0010 -0.0014 0.0000 -661.8325 -278.6548 -49.2023 -0.0115 0.0059 -0.0195 0.0001 0.0001 0.0000 -149.9734 -117.3385 -65.9722 0.0000 -0.0018 -0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -274.0358507 0.791809 0. 0.751142 7.129E-9 1.285E-4 0.4667431,1.6855107,-2.1522538,2.414151,-0.0018352,-0.0006624 C01 [X(C5H7B1N1)] 0.436673 -0.3394271 0.0000993 -0.000308783 0.000057759 0.000003387 -0.000097676 -0.000278434 0.000003527 -0.000249569 0.000108898 -0.000000204 0.000186295 0.000282441 0.000001009 0.000131211 -0.000315327 -0.000000562 0.000016848 -0.000005673 0.000000686 0.000034886 -0.000024017 -0.000000286 -0.000022176 -0.000025309 -0.000000941 0.000004021 0.000000772 -0.000000266 -0.000212967 0.000069230 -0.000080719 0.000043278 -0.000031897 0.000029188 0.000097466 -0.000019817 0.000029084 0.000288684 0.000192273 0.000015731 0.000088482 -0.000010899 0.000000367 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.8843,1.3154,-.0001;-.5836,-.568,.0006;.488,-1.4166,.0004;1.809,-.9196,0;1.9683,.4835,-.0003;.972,2.4011,-.0004;.295,-2.4909,.0006;2.6687,-1.589,-.0001;2.9633,.9323,-.0007;-1.5545,1.7019,.0007;-2.6579,1.2169,.0005;-1.3549,2.8905,-.0001;-.4317,.8269,.0004;-1.6151,-.9184,.0009; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 36 C1[X(C5H7BN)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.8843,1.3154,-.0001;-.5836,-.568,.0006;.488,-1.4166,.0004;1.809,-.9196,0;1.9683,.4835,-.0003;.972,2.4011,-.0004;.295,-2.4909,.0006;2.6687,-1.589,-.0001;2.9633,.9323,-.0007;-1.5545,1.7019,.0007;-2.6579,1.2169,.0005;-1.3549,2.8905,-.0001;-.4317,.8269,.0004;-1.6151,-.9184,.0009; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 1 1 1 1 11 1 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 3 3 4 4 5 10 10 10 5 6 13 3 13 14 4 7 5 8 9 11 12 13 1.3664 1.0893 1.4038 1.3669 1.4032 1.0894 1.4114 1.0915 1.4122 1.0896 1.0915 1.2053 1.2052 1.4234 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 5 5 6 3 3 13 2 2 4 3 3 5 1 1 4 11 11 12 1 1 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 13 13 13 6 13 13 13 14 14 4 7 7 5 8 8 4 9 9 12 13 13 2 10 10 122.884 122.1348 114.9812 122.1629 122.8633 114.9739 121.0052 118.196 120.7987 117.0954 121.4806 121.424 121.0254 118.2204 120.7542 123.2543 118.3459 118.3998 116.5763 121.7078 121.7158 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 6 6 13 13 5 5 6 6 13 13 14 14 3 3 14 14 2 2 7 7 3 3 8 8 11 11 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 4 4 4 4 5 5 5 5 13 13 13 13 4 9 4 9 2 10 2 10 4 7 4 7 1 10 1 10 5 8 5 8 1 9 1 9 1 2 1 2 -179.9985 0.0006 0.0023 -179.9986 -0.0069 179.993 179.9938 -0.0063 -0.0021 179.9986 179.9991 -0.0002 0.0068 -179.9931 -179.9942 0.0058 -0.0028 179.9976 179.9965 -0.0031 0.0027 -179.9964 -179.9977 0.0032 179.9651 -0.035 0.0347 -179.9653 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. 0.00767 0.01342 0.01616 0.01676 0.01757 0.01941 0.02250 0.02481 0.02659 0.02778 0.04835 0.08737 0.10596 0.11306 0.11792 0.12245 0.12634 0.12761 0.18529 0.18959 0.19114 0.21335 0.24440 0.24455 0.29957 0.34005 0.36603 0.36716 0.37093 0.37247 0.37439 0.38705 0.39694 0.44284 0.46954 0.55452 Angle between quadratic step and forces= 34.86 degrees. 1 2 0.00037431 0.00000024 0.00000024 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.58204 2.05846 2.65271 2.58308 2.65158 2.05868 2.66714 2.06260 2.66858 2.05898 2.06265 2.27771 2.27756 2.68987 2.14473 2.13165 2.00680 2.13214 2.14437 2.00667 2.11194 2.06291 2.10834 2.04370 2.12024 2.11925 2.11229 2.06334 2.10756 2.15119 2.06553 2.06647 2.03464 2.12420 2.12434 -3.14157 0.00001 0.00004 -3.14157 -0.00012 3.14147 3.14148 -0.00011 -0.00004 3.14157 3.14158 -0.00000 0.00012 -3.14147 -3.14149 0.00010 -0.00005 3.14155 3.14153 -0.00005 0.00005 -3.14153 -3.14155 0.00006 3.14098 -0.00061 0.00061 -3.14099 0.00018 -0.00000 -0.00014 -0.00013 0.00018 -0.00008 0.00014 0.00002 -0.00023 -0.00000 0.00000 -0.00003 -0.00000 0.00007 -0.00003 0.00002 0.00001 -0.00008 -0.00000 0.00008 0.00005 0.00001 -0.00006 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00011 0.00000 -0.00012 0.00002 -0.00003 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 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 -0.00001 -0.00055 -0.00045 0.00058 -0.00023 0.00060 0.00006 -0.00084 -0.00000 0.00001 -0.00016 -0.00002 0.00030 -0.00034 0.00012 0.00021 -0.00037 0.00003 0.00034 0.00023 0.00035 -0.00058 0.00003 -0.00051 0.00048 -0.00012 -0.00008 0.00020 0.00130 -0.00018 -0.00112 0.00011 0.00002 -0.00012 -0.00003 -0.00001 -0.00004 -0.00002 0.00012 0.00012 0.00011 0.00011 0.00004 0.00002 0.00002 0.00000 -0.00012 -0.00012 -0.00010 -0.00010 0.00005 0.00004 0.00006 0.00005 -0.00005 -0.00006 -0.00004 -0.00006 0.00061 0.00061 -0.00061 -0.00061 0.00059 -0.00001 -0.00055 -0.00045 0.00058 -0.00023 0.00060 0.00006 -0.00084 -0.00000 0.00001 -0.00016 -0.00002 0.00030 -0.00034 0.00012 0.00021 -0.00037 0.00003 0.00034 0.00023 0.00035 -0.00058 0.00003 -0.00051 0.00048 -0.00012 -0.00008 0.00020 0.00130 -0.00018 -0.00112 0.00011 0.00002 -0.00012 -0.00003 -0.00001 -0.00004 -0.00002 0.00012 0.00012 0.00011 0.00011 0.00004 0.00002 0.00002 0.00000 -0.00012 -0.00012 -0.00010 -0.00010 0.00005 0.00004 0.00006 0.00005 -0.00005 -0.00006 -0.00004 -0.00006 0.00061 0.00061 -0.00061 -0.00061 2.58263 2.05845 2.65216 2.58263 2.65216 2.05845 2.66774 2.06266 2.66774 2.05898 2.06266 2.27755 2.27755 2.69017 2.14440 2.13178 2.00701 2.13178 2.14439 2.00701 2.11217 2.06326 2.10776 2.04373 2.11973 2.11973 2.11217 2.06326 2.10776 2.15249 2.06535 2.06535 2.03475 2.12422 2.12422 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000062 0.002064 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.855370e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 133 A 133 224 140 25 24 262.7195828915 14 14 14 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 -0.0060198529 0.000000 2.387848 0.000000 2.760577 1.366907 0.000000 2.418701 2.418270 1.411392 0.000000 1.366358 2.760032 2.408694 1.412153 0.000000 1.089291 3.351958 3.848296 3.424577 2.160942 0.000000 3.851616 2.114150 1.091481 2.181951 3.412761 4.938646 0.000000 3.408675 3.408794 2.187532 1.089567 2.187629 4.335815 2.539253 0.000000 2.113945 3.851115 3.412385 2.182187 1.091505 2.474359 4.340234 2.538378 0.000000 2.469218 2.468794 3.727817 4.264382 3.727481 2.621469 4.582604 5.353949 4.582807 0.000000 3.543598 2.736568 4.102718 4.951562 4.683971 3.818217 4.740066 6.020464 5.628380 1.205312 0.000000 2.737735 3.543452 4.684807 4.952484 4.103307 2.377854 5.628665 6.021206 4.741439 1.205235 2.120977 0.000000 1.403755 1.403158 2.424723 2.840963 2.424441 2.109176 3.396496 3.930530 3.396617 1.423419 2.260104 2.260669 0.000000 3.352122 1.089407 2.161329 3.424103 3.847868 4.208598 2.474217 4.336015 4.938276 2.620942 2.376320 3.817719 2.108657 0.000000 C5H7BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.272,-1.1942,0;.272,1.1937,0;-1.0949,1.2043,0;-1.8312,.0002,0;-1.0943,-1.2044,0;.8703,-2.1044,-.0001;-1.6031,2.1702,-.0001;-2.9208,-.0004,.0001;-1.6032,-2.17,0;2.4331,.0002,.0002;3.0053,1.061,-.0004;3.0064,-1.06,-.0004;1.0097,.0001,.0001;.8702,2.1042,-.0001; 5.6336887 2.7505831 1.8482141 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -274.035850748480 -274.035850748 1 0.7918 2.709335572613e+02 -1.158901689645e+03 3.512187185966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572821190 LenY= 1572801149 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. 0.7918 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111 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. 4173 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=171625278. 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= 8911 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.18D-14 2.22D-09 XBig12= 1.34D+02 7.35D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.18D-14 2.22D-09 XBig12= 1.59D+01 1.22D+00. 42 vectors produced by pass 2 Test12= 1.18D-14 2.22D-09 XBig12= 7.41D-01 2.19D-01. 42 vectors produced by pass 3 Test12= 1.18D-14 2.22D-09 XBig12= 1.28D-02 1.85D-02. 42 vectors produced by pass 4 Test12= 1.18D-14 2.22D-09 XBig12= 1.39D-04 1.55D-03. 42 vectors produced by pass 5 Test12= 1.18D-14 2.22D-09 XBig12= 1.98D-06 2.01D-04. 42 vectors produced by pass 6 Test12= 1.18D-14 2.22D-09 XBig12= 2.06D-08 1.57D-05. 23 vectors produced by pass 7 Test12= 1.18D-14 2.22D-09 XBig12= 1.52D-10 1.74D-06. 6 vectors produced by pass 8 Test12= 1.18D-14 2.22D-09 XBig12= 1.00D-12 1.51D-07. 3 vectors produced by pass 9 Test12= 1.18D-14 2.22D-09 XBig12= 7.18D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 326 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.322 0.003 75.508 0.006 -0.000 35.159 119.004 0.002 80.605 0.005 -0.000 42.545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C H H H H B H H N H 13 13 13 13 13 1 1 1 1 11 1 1 14 1 0.06209 0.06240 -0.05261 0.09002 -0.05250 -0.00528 0.00208 -0.00738 0.00208 0.03283 -0.00354 -0.00354 -0.02702 -0.00530 69.80194 70.15258 -59.14576 101.20514 -59.01869 -23.59575 9.30879 -32.99128 9.28344 47.09034 -15.83076 -15.83570 -8.73111 -23.70573 24.90707 25.03218 -21.10468 36.11251 -21.05934 -8.41955 3.32161 -11.77211 3.31256 16.80300 -5.64881 -5.65057 -3.11548 -8.45879 23.28342 23.40038 -19.72890 33.75840 -19.68652 -7.87070 3.10508 -11.00471 3.09662 15.70765 -5.28057 -5.28222 -2.91239 -7.90738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.192847 -0.193768 0.086404 -0.255746 0.086189 -0.009289 0.007243 0.037317 0.007195 -0.059549 -0.000504 -0.000495 -0.063994 -0.009329 -0.187937 -0.188899 0.072841 -0.273895 0.072615 0.013145 -0.000994 -0.037129 -0.000956 -0.071050 0.003170 0.003154 -0.061997 0.013185 0.380785 0.382667 -0.159245 0.529641 -0.158804 -0.003855 -0.006249 -0.000188 -0.006239 0.130599 -0.002666 -0.002659 0.125991 -0.003856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.004340 0.004372 0.008743 -0.000013 -0.008691 -0.022102 0.004786 0.000040 -0.004789 -0.000008 0.012617 -0.012633 -0.000024 0.022210 -0.000006 -0.000008 0.000003 0.000029 0.000003 -0.000000 -0.000000 -0.000002 -0.000000 0.000029 -0.000004 -0.000004 -0.000096 -0.000000 -0.000038 0.000036 -0.000008 0.000001 0.000008 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000008 0.000008 -0.000001 -0.000001 0.8638 0.5038 0.0 -0.5038 0.8638 1.0E-4 -0.0 -1.0E-4 1.0 -0.1954 -0.1854 0.3808 -26.218 -24.88 51.098 -9.355 -8.878 18.233 -8.745 -8.299 17.044 1 C 13 0.8621 -0.5067 0.0 0.5067 0.8621 -0.0 -0.0 1.0E-4 1.0 -0.1963 -0.1863 0.3827 -26.347 -25.004 51.35 -9.401 -8.922 18.323 -8.788 -8.34 17.129 2 C 13 -0.0 0.0 1.0 -0.4399 0.898 -0.0 0.898 0.4399 -0.0 -0.1592 0.0686 0.0907 -21.369 9.2 12.169 -7.625 3.283 4.342 -7.128 3.069 4.059 3 C 13 7.0E-4 1.0 -0.0 1.0 -7.0E-4 -0.0 0.0 0.0 1.0 -0.2739 -0.2557 0.5296 -36.754 -34.319 71.073 -13.115 -12.246 25.361 -12.26 -11.447 23.707 4 C 13 -0.0 -0.0 1.0 0.4385 0.8987 0.0 0.8987 -0.4385 -0.0 -0.1588 0.0684 0.0904 -21.31 9.175 12.135 -7.604 3.274 4.33 -7.108 3.061 4.048 5 C 13 0.8522 0.5232 -0.0 0.0 -0.0 1.0 -0.5232 0.8522 0.0 -0.0229 -0.0039 0.0267 -12.196 -2.057 14.253 -4.352 -0.734 5.086 -4.068 -0.686 4.754 6 H 1 0.0 0.0 1.0 -0.417 0.9089 -0.0 0.9089 0.417 -0.0 -0.0062 -0.0032 0.0094 -3.334 -1.702 5.036 -1.19 -0.607 1.797 -1.112 -0.568 1.68 7 H 1 -5.0E-4 1.0 -0.0 0.0 0.0 1.0 1.0 5.0E-4 -0.0 -0.0371 -2.0E-4 0.0373 -19.81 -0.101 19.911 -7.069 -0.036 7.105 -6.608 -0.034 6.641 8 H 1 0.0 0.0 1.0 0.4195 0.9078 -0.0 0.9078 -0.4195 -0.0 -0.0062 -0.0032 0.0094 -3.329 -1.691 5.02 -1.188 -0.603 1.791 -1.11 -0.564 1.674 9 H 1 7.0E-4 1.0 -0.0 1.0 -7.0E-4 -2.0E-4 2.0E-4 0.0 1.0 -0.071 -0.0595 0.1306 -12.165 -10.196 22.36 -4.341 -3.638 7.979 -4.058 -3.401 7.459 10 B 11 0.7563 -0.6542 -3.0E-4 6.0E-4 2.0E-4 1.0 0.6542 0.7563 -5.0E-4 -0.0114 -0.0027 0.0141 -6.092 -1.423 7.514 -2.174 -0.508 2.681 -2.032 -0.475 2.506 11 H 1 0.7559 0.6546 -3.0E-4 6.0E-4 -2.0E-4 1.0 -0.6546 0.7559 5.0E-4 -0.0114 -0.0027 0.0141 -6.101 -1.419 7.52 -2.177 -0.506 2.683 -2.035 -0.473 2.508 12 H 1 0.9999 0.012 5.0E-4 -0.012 0.9999 -0.0 -5.0E-4 -0.0 1.0 -0.064 -0.062 0.126 -2.468 -2.391 4.859 -0.881 -0.853 1.734 -0.823 -0.798 1.621 13 N 14 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT414.100S 2024-06-28T13:25:19.000 -14.49849 -10.34187 -10.34184 -10.31237 -10.31234 -10.30725 -6.85868 -1.06201 -0.90806 -0.86766 -0.74919 -0.72892 -0.66584 -0.58513 -0.58137 -0.55567 -0.52790 -0.52000 -0.49230 -0.45317 -0.44931 -0.41338 -0.40487 -0.36741 -0.22104 0.05276 0.05652 0.13834 0.17269 0.18432 0.18636 0.20885 0.22113 0.22290 0.24800 0.26080 0.29985 0.32969 0.34323 0.37520 0.38624 0.41568 0.42895 0.43312 0.48378 0.49055 0.52800 0.54114 0.54648 0.55489 0.58175 0.60287 0.60536 0.63513 0.67662 0.70197 0.72112 0.72230 0.72658 0.75138 0.76640 0.78195 0.79183 0.80131 0.82090 0.84036 0.84519 0.89597 0.96116 0.96848 1.01929 1.06643 1.07840 1.12931 1.14296 1.26356 1.26633 1.31397 1.33576 1.34820 1.37239 1.41423 1.42503 1.45703 1.46976 1.51127 1.62522 1.70359 1.74319 1.77861 1.77944 1.82713 1.82855 1.83261 1.84442 1.86773 1.87071 1.95962 1.96073 1.97721 1.99173 2.01488 2.05357 2.05834 2.07485 2.09879 2.16842 2.19650 2.19698 2.24755 2.28586 2.38392 2.41067 2.41619 2.47542 2.47710 2.51992 2.63498 2.64825 2.70749 2.75235 2.75402 2.79265 2.80954 2.81445 2.81461 2.97923 3.02142 3.08913 3.17886 3.22583 3.43741 3.70777 -14.49819 -10.33767 -10.33762 -10.31455 -10.31452 -10.30137 -6.85698 -1.05674 -0.90186 -0.86075 -0.73326 -0.72757 -0.66156 -0.57729 -0.57702 -0.55412 -0.52581 -0.50269 -0.48801 -0.44999 -0.44707 -0.41164 -0.37921 -0.34660 -0.00011 0.06233 0.08489 0.13972 0.17335 0.18707 0.20908 0.21034 0.22343 0.22430 0.25001 0.26489 0.30223 0.33133 0.34789 0.37665 0.38866 0.43158 0.43420 0.43716 0.48614 0.49296 0.53193 0.54137 0.55532 0.56240 0.58824 0.60800 0.61011 0.65621 0.67924 0.70163 0.72635 0.72779 0.73294 0.75689 0.76724 0.78555 0.79119 0.80376 0.82580 0.84366 0.84716 0.90021 0.96354 0.97461 1.03466 1.06732 1.08050 1.14535 1.14562 1.26661 1.26937 1.31803 1.34540 1.35913 1.37415 1.41596 1.43283 1.46286 1.47779 1.51161 1.63392 1.70762 1.74442 1.78251 1.78329 1.82763 1.83789 1.83845 1.85052 1.87038 1.87717 1.96562 1.96930 1.98097 1.99962 2.01939 2.05736 2.05935 2.08397 2.11155 2.17168 2.20032 2.20055 2.24599 2.29791 2.38664 2.41927 2.42337 2.47922 2.48421 2.52799 2.63956 2.65115 2.71629 2.75629 2.75698 2.79453 2.81500 2.81955 2.81975 2.98297 3.02642 3.09199 3.18230 3.22774 3.44042 3.71052 2-A. -5.53076572e-01 -7.26702198e-04 1.69111517e-04 1.25321969e+02 3.02107379e-03 7.55075260e+01 6.34299337e-03 -8.73135630e-06 3.51591843e+01 -0.0012 -0.0009 0.0005 8.2398 9.1015 19.1156 153.9190 376.0543 406.1205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 153.9181 376.0534 406.1204 407.0062 487.6237 529.5457 648.1563 653.0600 708.6681 799.7903 817.9785 820.6113 913.7171 936.8002 978.6813 978.8436 1015.2380 1032.7001 1105.2775 1134.9778 1199.0854 1212.4446 1338.9910 1350.4643 1354.6491 1414.0668 1485.6489 1565.9017 1672.5510 2585.8533 2684.2739 3221.7616 3225.1108 3245.8172 3255.2583 3259.8707 3.2956 2.3762 1.9432 2.9679 1.2540 6.0581 1.6426 6.4505 1.9237 1.2891 1.4132 4.0295 1.4089 1.4059 1.2865 1.2890 5.9220 2.1518 1.5031 1.2605 1.2216 1.1662 1.4890 2.8834 3.2857 2.8759 2.1199 3.4957 5.4367 1.0554 1.1351 1.0889 1.0908 1.0944 1.0945 1.0989 0.0460 0.1980 0.1888 0.2897 0.1757 1.0009 0.4066 1.6209 0.5692 0.4858 0.5571 1.5987 0.6930 0.7269 0.7260 0.7277 3.5963 1.3521 1.0819 0.9566 1.0349 1.0100 1.5729 3.0982 3.5525 3.3882 2.7568 5.0502 8.9608 4.1578 4.8190 6.6590 6.6845 6.7935 6.8337 6.8802 0.8969 0.8045 0.0877 8.7690 0.0001 0.1885 35.2914 0.0007 39.5880 0.0002 10.8751 0.4990 14.9322 19.6324 0.0941 0.0879 8.2148 19.1876 0.2437 0.0009 1.3436 4.1329 16.6403 27.6643 57.3851 0.1658 5.9774 0.8569 13.1234 138.9928 125.2355 0.5328 6.8731 0.7037 2.3800 0.8453 0.00 0.00 -0.20 0.00 -0.00 -0.20 0.00 -0.00 0.01 0.00 0.00 0.22 0.00 -0.00 0.01 -0.00 0.00 -0.35 -0.00 -0.00 -0.00 0.00 0.00 0.44 -0.00 0.00 -0.00 -0.00 -0.00 0.27 0.00 0.00 0.42 0.00 -0.00 0.42 -0.00 0.00 -0.11 0.00 -0.00 -0.35 -0.05 -0.11 0.00 0.05 -0.11 -0.00 0.08 0.01 -0.00 -0.00 0.06 -0.00 -0.08 0.01 0.00 -0.12 -0.16 -0.00 0.17 0.06 -0.00 -0.00 0.13 0.00 -0.17 0.06 0.00 0.00 0.25 0.00 -0.39 0.46 0.00 0.39 0.46 -0.00 0.00 -0.13 -0.00 0.12 -0.16 0.00 0.00 0.00 -0.13 -0.00 0.00 0.13 -0.00 -0.00 -0.15 -0.00 -0.00 -0.01 0.00 -0.00 0.17 0.00 0.00 -0.25 -0.00 -0.00 -0.27 -0.00 -0.00 -0.02 0.00 -0.00 0.34 0.00 -0.00 0.01 0.00 0.00 0.55 -0.00 0.00 -0.51 0.00 0.00 -0.03 -0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 -0.00 0.17 0.00 -0.00 -0.10 0.00 0.00 -0.36 0.00 -0.00 -0.48 0.00 -0.00 0.27 0.00 0.00 -0.40 -0.00 -0.00 -0.07 -0.00 -0.00 -0.21 -0.00 0.00 -0.35 -0.00 0.00 0.31 0.00 -0.00 -0.29 -0.00 -0.00 -0.09 0.00 -0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.00 -0.00 0.00 0.06 -0.00 -0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.65 0.00 -0.00 0.65 -0.00 -0.00 -0.00 0.00 -0.00 0.25 0.04 -0.18 -0.00 0.04 0.18 -0.00 0.10 0.17 0.00 0.34 0.00 -0.00 0.10 -0.17 0.00 0.26 -0.03 0.00 -0.10 0.06 0.00 0.35 0.00 -0.00 -0.10 -0.06 0.00 -0.36 0.00 -0.00 -0.36 -0.00 0.00 -0.36 0.01 0.00 -0.25 -0.00 -0.00 0.26 0.03 0.00 -0.00 -0.00 0.07 -0.00 0.00 0.07 -0.00 0.00 -0.14 0.00 0.00 0.07 -0.00 0.00 -0.14 -0.00 -0.00 0.43 -0.00 0.00 0.07 0.00 -0.00 0.75 -0.00 -0.00 0.07 0.00 -0.00 -0.01 0.00 0.00 0.06 0.00 -0.00 0.06 0.00 -0.00 -0.08 -0.00 0.00 0.43 0.23 -0.19 -0.00 -0.23 -0.19 0.00 -0.27 0.24 -0.00 -0.00 0.15 -0.00 0.27 0.24 0.00 0.13 -0.27 -0.00 -0.11 0.33 -0.00 0.00 -0.30 -0.00 0.11 0.33 0.00 -0.00 -0.06 0.00 -0.01 -0.06 0.00 0.01 -0.06 -0.00 -0.00 -0.15 0.00 -0.13 -0.27 -0.00 0.00 0.00 -0.11 0.00 -0.00 -0.11 0.00 -0.00 0.05 -0.00 -0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.45 0.00 0.00 0.68 0.00 -0.00 0.45 0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.00 0.00 -0.12 -0.00 -0.00 0.15 0.00 -0.00 0.07 0.00 0.00 -0.11 -0.00 0.00 0.10 0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.59 0.00 -0.00 -0.37 -0.00 -0.00 -0.00 -0.00 -0.00 0.38 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.00 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.58 0.00 0.00 -0.10 0.00 -0.00 -0.10 0.00 -0.00 -0.02 -0.00 -0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.55 0.00 -0.00 0.16 -0.00 -0.00 -0.54 0.00 0.00 0.16 -0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.00 -0.00 -0.08 -0.00 -0.00 0.06 0.00 -0.00 0.55 -0.08 -0.18 -0.00 -0.08 0.18 -0.00 -0.14 0.19 -0.00 0.10 0.00 0.00 -0.14 -0.19 -0.00 -0.06 -0.18 0.00 -0.40 0.07 0.00 0.09 0.00 -0.00 -0.40 -0.07 0.00 0.28 0.00 -0.00 0.40 -0.05 -0.00 0.40 0.05 -0.00 0.07 0.00 0.00 -0.06 0.18 0.00 -0.01 0.07 0.00 0.01 0.07 -0.00 -0.03 0.01 -0.00 0.00 -0.02 -0.00 0.03 0.01 0.00 -0.03 0.06 0.00 -0.13 -0.03 0.00 0.00 -0.07 0.00 0.12 -0.03 -0.00 0.00 -0.16 -0.00 -0.65 0.20 -0.00 0.65 0.20 0.00 -0.00 -0.03 0.00 0.03 0.06 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 -0.00 0.00 -0.02 0.00 -0.00 0.03 -0.00 0.00 -0.18 0.00 0.00 0.69 0.00 -0.00 0.69 0.00 0.00 0.06 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.07 -0.00 -0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.84 0.00 0.00 -0.20 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.47 -0.00 0.00 0.08 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.14 -0.00 0.00 -0.47 -0.00 -0.00 -0.02 0.00 -0.00 -0.19 -0.00 -0.00 0.85 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.16 0.32 -0.00 -0.16 -0.32 -0.00 -0.05 0.02 0.00 0.42 -0.00 -0.00 -0.05 -0.02 0.00 -0.21 0.31 0.00 -0.17 -0.06 -0.00 0.44 -0.00 0.00 -0.17 0.06 -0.00 0.08 0.00 -0.00 0.01 0.04 0.00 0.00 -0.04 0.00 -0.03 -0.00 0.00 -0.21 -0.31 0.00 -0.01 -0.09 -0.00 -0.01 0.09 -0.00 0.00 -0.19 0.00 0.11 -0.00 -0.00 0.00 0.20 0.00 -0.21 -0.22 0.00 -0.41 -0.42 -0.00 0.12 -0.01 0.00 -0.41 0.43 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.21 0.22 -0.00 0.06 -0.04 -0.00 -0.06 -0.04 0.00 -0.00 -0.08 0.00 0.00 0.13 -0.00 0.00 -0.08 -0.00 0.31 0.11 0.00 0.01 -0.08 -0.00 0.00 0.84 -0.00 -0.01 -0.08 0.00 0.00 -0.04 -0.00 -0.11 0.02 -0.00 0.11 0.02 0.00 -0.00 0.05 -0.00 -0.31 0.11 -0.00 0.04 -0.03 0.00 -0.04 -0.03 -0.00 0.05 0.01 -0.00 -0.00 -0.04 -0.00 -0.05 0.01 0.00 0.28 0.12 0.00 0.51 0.24 0.00 -0.00 -0.34 0.00 -0.51 0.24 -0.00 -0.00 -0.04 0.00 -0.13 0.02 0.00 0.13 0.02 -0.00 -0.00 0.08 -0.00 -0.28 0.12 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.01 -0.00 0.00 0.01 0.03 0.00 0.23 0.16 0.00 -0.03 -0.05 0.00 -0.01 0.00 0.00 -0.03 0.05 0.00 -0.01 0.00 0.00 0.56 -0.30 -0.00 0.56 0.30 -0.00 -0.12 -0.00 0.00 0.23 -0.16 0.00 0.06 0.03 0.00 0.06 -0.03 0.00 -0.04 0.01 -0.00 -0.03 0.00 -0.00 -0.04 -0.01 -0.00 0.42 0.26 0.00 -0.41 -0.17 0.00 -0.04 -0.00 0.00 -0.41 0.18 0.00 0.02 0.00 -0.00 -0.19 0.11 0.00 -0.19 -0.11 0.00 0.02 0.00 0.00 0.42 -0.26 0.00 0.02 -0.03 -0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.00 -0.00 -0.03 0.00 0.04 -0.02 -0.00 -0.51 -0.38 -0.00 0.16 0.08 -0.00 -0.00 0.23 -0.00 -0.17 0.08 0.00 -0.00 -0.03 0.00 -0.09 0.02 -0.00 0.10 0.03 0.00 0.00 0.17 0.00 0.51 -0.38 0.00 -0.14 -0.11 -0.00 0.14 -0.11 0.00 -0.06 -0.06 0.00 0.00 0.24 -0.00 0.06 -0.07 -0.00 0.10 0.05 0.00 -0.25 -0.16 -0.00 0.00 -0.79 0.00 0.22 -0.16 0.00 -0.01 -0.02 0.00 -0.07 0.01 -0.00 0.10 0.05 0.00 0.01 0.17 0.00 -0.12 0.06 -0.00 -0.05 -0.06 -0.00 -0.04 0.05 -0.00 0.03 -0.08 0.00 0.01 0.01 -0.00 0.04 0.07 0.00 0.23 0.12 0.00 0.29 0.05 -0.00 0.01 -0.04 -0.00 0.32 -0.07 -0.00 0.32 -0.00 -0.00 -0.31 0.38 0.00 -0.30 -0.37 0.00 -0.27 0.01 -0.00 0.23 -0.13 0.00 -0.05 0.11 0.00 0.05 0.11 -0.00 -0.17 -0.14 0.00 0.00 0.13 -0.00 0.17 -0.14 -0.00 -0.16 0.06 -0.00 0.56 0.25 -0.00 0.00 -0.05 0.00 -0.56 0.26 0.00 0.00 0.04 -0.00 0.09 -0.01 -0.00 -0.09 -0.01 0.00 -0.00 -0.14 -0.00 0.15 0.06 0.00 -0.07 -0.08 -0.00 -0.07 0.08 -0.00 -0.11 -0.09 0.00 0.10 -0.00 -0.00 -0.11 0.09 0.00 0.43 0.24 0.00 0.42 0.18 -0.00 0.12 0.00 -0.00 0.42 -0.17 -0.00 -0.07 0.00 0.00 -0.02 -0.04 -0.00 -0.02 0.04 -0.00 0.14 -0.00 0.00 0.42 -0.23 0.00 0.22 0.08 0.00 -0.22 0.08 -0.00 0.15 -0.09 0.00 0.00 0.23 -0.00 -0.15 -0.09 -0.00 -0.26 -0.26 -0.00 -0.05 -0.23 0.00 0.00 -0.62 0.00 0.05 -0.23 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.05 0.00 0.27 -0.27 0.00 0.31 0.05 0.00 0.31 -0.05 0.00 -0.29 -0.05 0.00 0.11 0.00 -0.00 -0.29 0.05 0.00 -0.24 -0.35 -0.00 0.23 0.25 -0.00 0.12 -0.00 0.00 0.23 -0.26 -0.00 0.02 -0.00 -0.00 0.02 -0.00 0.00 0.02 0.00 0.00 -0.15 0.00 -0.00 -0.24 0.34 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.00 0.00 0.33 0.62 -0.00 0.33 -0.62 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.34 0.62 -0.00 -0.34 0.62 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.03 0.05 -0.00 0.03 0.00 -0.00 -0.03 -0.05 -0.00 0.08 -0.12 -0.00 0.29 -0.55 0.00 -0.38 -0.00 0.00 0.30 0.57 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.12 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 0.03 -0.05 0.00 -0.00 0.00 0.00 -0.03 -0.05 -0.00 0.10 -0.15 -0.00 -0.32 0.61 -0.00 0.01 -0.00 -0.00 0.31 0.59 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.10 -0.16 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.08 0.00 0.00 -0.01 -0.02 -0.00 0.11 -0.17 -0.00 0.09 -0.19 0.00 0.90 0.00 -0.00 0.10 0.20 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.13 0.20 -0.00 0.03 -0.04 -0.00 -0.04 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.34 0.51 0.00 -0.10 0.19 -0.00 -0.04 -0.00 0.00 0.07 0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.41 0.62 -0.00 0.04 -0.05 -0.00 0.03 0.04 -0.00 -0.01 0.02 -0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.00 -0.40 0.61 0.00 0.09 -0.17 0.00 0.22 -0.00 -0.00 0.11 0.19 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.32 -0.48 0.00 6 6 6 6 6 1 1 1 1 5 1 1 7 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 1 1 1 1 5 1 1 7 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 11.00931 1.00783 1.00783 14.00307 1.00783 92.06715 320.34805 656.13040 976.47844 1.0 2.0E-5 -2.0E-5 -2.0E-5 1.0 0.0 2.0E-5 -0.0 1.0 asymmetric 1 0.27037 0.13201 0.08870 5.63369 2.75058 1.84821 292944.6 221.45 541.06 584.32 585.59 701.58 761.90 932.55 939.61 1019.62 1150.72 1176.89 1180.68 1314.64 1347.85 1408.10 1408.34 1460.70 1485.83 1590.25 1632.98 1725.22 1744.44 1926.51 1943.02 1949.04 2034.53 2137.52 2252.98 2406.43 3720.47 3862.07 4635.40 4640.22 4670.01 4683.59 4690.23 0.111577 0.117394 0.118338 0.081722 -273.924274 -273.918457 -273.917512 -273.954129 73.666 23.340 77.065 0.000 0.000 1.377 0.889 2.981 39.472 0.889 2.981 26.820 71.889 17.378 9.396 1 0.619 1.898 2.623 2 0.747 1.521 1.055 3 0.771 1.457 0.940 4 0.772 1.455 0.937 5 0.844 1.277 0.690 6 0.885 1.185 0.588 0.257282e-37 -37.589590 -86.553231 0.539623e+14 13.732090 31.619306 0.228447e-50 -50.641214 -116.605705 1 0.131587e+01 0.119214 0.274500 2 0.482119e+00 -0.316845 -0.729564 3 0.436900e+00 -0.359618 -0.828051 4 0.435663e+00 -0.360850 -0.830887 5 0.340732e+00 -0.467587 -1.076658 6 0.302139e+00 -0.519793 -1.196869 0.479144e+01 0.680466 1.566831 1 0.190767e+01 0.280502 0.645880 2 0.119458e+01 0.077215 0.177793 3 0.116399e+01 0.065949 0.151853 4 0.116318e+01 0.065645 0.151154 5 0.110506e+01 0.043386 0.099900 6 0.108420e+01 0.035109 0.080841 0.200000e+01 0.301030 0.693147 0.347225e+08 7.540611 17.362898 0.162175e+06 5.209983 11.996429 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4058 -0.0018 0.0004 1.4058 -44.2456 -37.5477 -45.2389 -0.0019 0.0013 0.0000 -1.9015 4.7964 -2.8949 -0.0019 0.0013 0.0000 -34.4336 -0.0046 0.0000 -6.5789 -0.0151 0.0034 -0.2948 -0.0010 -0.0014 0.0000 -661.8326 -278.6548 -49.2023 -0.0115 0.0059 -0.0195 0.0001 0.0001 0.0000 -149.9734 -117.3385 -65.9722 0.0000 -0.0018 -0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -274.0358507 0.791809 0. 0.751142 1.997E-9 1.285E-4 0.1115767 0.1173942 -273.9184565 -273.9175124 -273.9541285 0.4667431,1.68551,-2.1522531,2.4141511,-0.0018352,-0.0006624 C01[X(C5H7B1N1)] 0.4366733 -0.3394269 0.0000993 -0.1203222 0.2649627 0.0000962 0.0179764 0.0487446 -0.0000122 -0.0000048 -0.0000802 -0.0879512 -0.0285944 0.0413413 -0.0000064 0.2902686 -0.0448953 -0.0002133 -0.0000768 -0.0000121 -0.0881952 0.4150513 -0.1194275 -0.0002116 0.0087295 0.1065084 0.000003 -0.0001155 0.0000123 -0.0945142 -0.3125377 0.037231 0.0001071 0.0363702 -0.2926353 -0.0000544 0.0000317 0.0000042 -0.1859609 0.150279 -0.056794 -0.0001147 -0.1844624 0.3691513 0.00006 -0.0000429 -0.0000801 -0.094655 0.0473583 0.0334164 0.0000368 -0.0222261 -0.0037426 0.0000355 0.0000451 0.0000158 0.1409264 0.0815717 -0.0410941 0.0000108 -0.0282514 -0.0576509 0.0000303 0.0000201 0.0000271 0.1223438 -0.0106938 0.056438 0.0000283 0.0563256 0.0178078 0.0000082 0.0000206 0.0000136 0.1451367 -0.0330834 -0.0570732 0.0000536 -0.0697873 0.0568174 0.0000362 0.0000661 0.0000233 0.1223321 0.6951049 -0.083268 -0.0000536 -0.0827409 0.6528274 -0.0000989 0.0008379 -0.0007941 0.1991769 -0.2927123 0.0180894 0.000078 -0.1406098 -0.1246601 0.0000672 -0.0003355 0.0002273 -0.0961398 -0.1056639 -0.0932387 -0.0000006 0.0652042 -0.3115857 -0.000018 -0.0003277 0.0003994 -0.0960711 -0.4822405 0.0345027 -0.0000656 0.0326198 -0.4636303 0.0001657 -0.0001575 0.000236 -0.1273233 -0.003517 -0.035086 0.0000419 0.0205834 0.0469434 -0.0000093 0.0000392 0.0000075 0.1408949 106.4995484|-24.152533|94.32994|-0.0210533|0.001762|35.1591906 -0.000308774 0.000057752 0.000003386 -0.000097694 -0.000278410 0.000003526 -0.000249541 0.000108922 -0.000000204 0.000186324 0.000282458 0.000001009 0.000131181 -0.000315338 -0.000000562 0.000016843 -0.000005691 0.000000686 0.000034879 -0.000024046 -0.000000286 -0.000022192 -0.000025302 -0.000000941 0.000004014 0.000000768 -0.000000266 -0.000212964 0.000069234 -0.000080719 0.000043278 -0.000031896 0.000029187 0.000097466 -0.000019827 0.000029083 0.000288705 0.000192282 0.000015734 0.000088476 -0.000010904 0.000000367 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.8843,1.3154,-.0001;-.5836,-.568,.0006;.488,-1.4166,.0004;1.809,-.9196,0;1.9683,.4835,-.0003;.972,2.4011,-.0004;.295,-2.4909,.0006;2.6687,-1.589,-.0001;2.9633,.9323,-.0007;-1.5545,1.7019,.0007;-2.6579,1.2169,.0005;-1.3549,2.8905,-.0001;-.4317,.8269,.0004;-1.6151,-.9184,.0009; Gaussian 16 28-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 C1[X(C5H7BN)] UwB97XD def2TZVPP SP #pwB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.8843,1.3154,-.0001;-.5836,-.568,.0006;.488,-1.4166,.0004;1.809,-.9196,0;1.9683,.4835,-.0003;.972,2.4011,-.0004;.295,-2.4909,.0006;2.6687,-1.589,-.0001;2.9633,.9323,-.0007;-1.5545,1.7019,.0007;-2.6579,1.2169,.0005;-1.3549,2.8905,-.0001;-.4317,.8269,.0004;-1.6151,-.9184,.0009; chk=41_rad.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 12 12 12 12 12 1 1 1 1 11 1 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "41_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 315 A 315 476 357 25 24 262.7195828915 14 14 14 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 -0.0060198529 0.000000 2.387848 0.000000 2.760577 1.366907 0.000000 2.418701 2.418270 1.411392 0.000000 1.366358 2.760032 2.408694 1.412153 0.000000 1.089291 3.351958 3.848296 3.424577 2.160942 0.000000 3.851616 2.114150 1.091481 2.181951 3.412761 4.938646 0.000000 3.408675 3.408794 2.187532 1.089567 2.187629 4.335815 2.539253 0.000000 2.113945 3.851115 3.412385 2.182187 1.091505 2.474359 4.340234 2.538378 0.000000 2.469218 2.468794 3.727817 4.264382 3.727481 2.621469 4.582604 5.353949 4.582807 0.000000 3.543598 2.736568 4.102718 4.951562 4.683971 3.818217 4.740066 6.020464 5.628380 1.205312 0.000000 2.737735 3.543452 4.684807 4.952484 4.103307 2.377854 5.628665 6.021206 4.741439 1.205235 2.120977 0.000000 1.403755 1.403158 2.424723 2.840963 2.424441 2.109176 3.396496 3.930530 3.396617 1.423419 2.260104 2.260669 0.000000 3.352122 1.089407 2.161329 3.424103 3.847868 4.208598 2.474217 4.336015 4.938276 2.620942 2.376320 3.817719 2.108657 0.000000 C5H7BN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.87119999999999 AuxInfo=1/0/N:4,3,5,2,1,10,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14nC3C3C3C3C3HHHHBHHNH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s2;/rC:.272,-1.1942,0;.272,1.1937,0;-1.0949,1.2043,0;-1.8312,.0002,0;-1.0943,-1.2044,0;.8703,-2.1044,-.0001;-1.6031,2.1702,-.0001;-2.9208,-.0004,.0001;-1.6032,-2.17,0;2.4331,.0002,.0002;3.0053,1.061,-.0004;3.0064,-1.06,-.0004;1.0097,.0001,.0001;.8702,2.1042,-.0001; 5.6336887 2.7505831 1.8482141 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= 356 356 356 356 356 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -274.190978095342 -274.224615269053 -0.033637173711 -274.328556035349 -0.103940766297 -274.328851145970 -0.000295110621 -274.328875692215 -0.000024546245 -274.328879217159 -0.000003524944 -274.328879576979 -0.000000359819 -274.328879675759 -0.000000098781 -274.328879719298 -0.000000043539 -274.328879750108 -0.000000030810 -274.328879755215 -0.000000005107 -274.328879755515 -0.000000000299 -274.328879755531 -0.000000000016 -274.328879756 13 0.7902 2.727297337983e+02 -1.161320424396e+03 3.515482478038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572601348 LenY= 1572473458 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. 0.7902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C H H H H B H H N H 13 13 13 13 13 1 1 1 1 11 1 1 14 1 0.02067 0.02078 -0.02861 0.03235 -0.02855 -0.00519 0.00198 -0.00733 0.00197 0.01107 -0.00381 -0.00381 -0.02206 -0.00521 23.23991 23.36253 -32.16106 36.36200 -32.09760 -23.18336 8.83110 -32.77303 8.80636 15.87930 -17.03879 -17.04583 -7.12917 -23.29160 8.29258 8.33633 -11.47586 12.97487 -11.45322 -8.27240 3.15116 -11.69423 3.14233 5.66613 -6.07986 -6.08238 -2.54387 -8.31102 7.75200 7.79290 -10.72777 12.12906 -10.70661 -7.73314 2.94574 -10.93191 2.93748 5.29676 -5.68353 -5.68588 -2.37804 -7.76924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.197624 -0.198577 0.086127 -0.267501 0.085904 -0.009438 0.007346 0.035776 0.007297 -0.061852 -0.000763 -0.000754 -0.069599 -0.009480 -0.192262 -0.193254 0.073523 -0.284138 0.073292 0.011961 -0.000723 -0.037975 -0.000685 -0.074758 0.002880 0.002863 -0.067295 0.011997 0.389886 0.391831 -0.159650 0.551639 -0.159196 -0.002523 -0.006622 0.002199 -0.006612 0.136609 -0.002117 -0.002108 0.136894 -0.002516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.003903 0.003931 0.008597 -0.000012 -0.008545 -0.021886 0.004587 0.000040 -0.004590 -0.000006 0.012359 -0.012374 -0.000025 0.021994 -0.000007 -0.000009 0.000004 0.000031 0.000003 -0.000000 -0.000000 -0.000002 -0.000000 0.000030 -0.000003 -0.000003 -0.000104 -0.000000 -0.000040 0.000037 -0.000008 0.000002 0.000008 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000008 0.000008 -0.000001 -0.000001 0.8849 0.4658 0.0 -0.4658 0.8849 1.0E-4 -0.0 -1.0E-4 1.0 -0.1997 -0.1902 0.3899 -26.795 -25.524 52.319 -9.561 -9.108 18.669 -8.938 -8.514 17.452 1 C 13 0.8833 -0.4687 0.0 0.4687 0.8833 -0.0 -0.0 1.0E-4 1.0 -0.2007 -0.1912 0.3918 -26.927 -25.653 52.58 -9.608 -9.154 18.762 -8.982 -8.557 17.539 2 C 13 -0.0 0.0 1.0 -0.4521 0.892 -0.0 0.892 0.4521 -0.0 -0.1597 0.0692 0.0905 -21.424 9.281 12.142 -7.644 3.312 4.333 -7.146 3.096 4.05 3 C 13 7.0E-4 1.0 -0.0 1.0 -7.0E-4 -0.0 0.0 0.0 1.0 -0.2841 -0.2675 0.5516 -38.129 -35.896 74.025 -13.605 -12.809 26.414 -12.718 -11.974 24.692 4 C 13 -0.0 -0.0 1.0 0.4507 0.8927 0.0 0.8927 -0.4507 -0.0 -0.1592 0.069 0.0902 -21.363 9.256 12.106 -7.623 3.303 4.32 -7.126 3.088 4.038 5 C 13 0.8483 0.5295 -0.0 0.0 -0.0 1.0 -0.5295 0.8483 0.0 -0.0231 -0.0025 0.0256 -12.325 -1.346 13.671 -4.398 -0.48 4.878 -4.111 -0.449 4.56 6 H 1 0.0 0.0 1.0 -0.412 0.9112 -0.0 0.9112 0.412 -0.0 -0.0066 -0.0028 0.0094 -3.533 -1.493 5.026 -1.261 -0.533 1.793 -1.179 -0.498 1.676 7 H 1 -5.0E-4 1.0 -0.0 1.0E-4 0.0 1.0 1.0 5.0E-4 -1.0E-4 -0.038 0.0022 0.0358 -20.262 1.174 19.088 -7.23 0.419 6.811 -6.759 0.391 6.367 8 H 1 0.0 0.0 1.0 0.4146 0.91 -0.0 0.91 -0.4146 -0.0 -0.0066 -0.0028 0.0094 -3.528 -1.481 5.009 -1.259 -0.529 1.787 -1.177 -0.494 1.671 9 H 1 5.0E-4 1.0 -0.0 1.0 -5.0E-4 -2.0E-4 2.0E-4 0.0 1.0 -0.0748 -0.0619 0.1366 -12.8 -10.59 23.39 -4.567 -3.779 8.346 -4.269 -3.532 7.802 10 B 11 0.7569 -0.6535 -3.0E-4 5.0E-4 2.0E-4 1.0 0.6535 0.7569 -5.0E-4 -0.0114 -0.0021 0.0136 -6.101 -1.129 7.23 -2.177 -0.403 2.58 -2.035 -0.377 2.412 11 H 1 0.7565 0.654 -3.0E-4 5.0E-4 -2.0E-4 1.0 -0.654 0.7565 5.0E-4 -0.0115 -0.0021 0.0136 -6.11 -1.125 7.235 -2.18 -0.401 2.582 -2.038 -0.375 2.413 12 H 1 0.9999 0.0108 5.0E-4 -0.0108 0.9999 -0.0 -5.0E-4 -0.0 1.0 -0.0696 -0.0673 0.1369 -2.684 -2.595 5.28 -0.958 -0.926 1.884 -0.895 -0.866 1.761 13 N 14 PT623.300S 2024-06-28T13:26:14.000 -14.49021 -10.32970 -10.32968 -10.29990 -10.29987 -10.29517 -6.84630 -1.06926 -0.91487 -0.87449 -0.75505 -0.73241 -0.66673 -0.58845 -0.57983 -0.55853 -0.52696 -0.51940 -0.49454 -0.45230 -0.44840 -0.41611 -0.40473 -0.36707 -0.22188 0.04626 0.04739 0.12013 0.13816 0.14431 0.15866 0.16301 0.16817 0.17401 0.18548 0.21679 0.22461 0.23616 0.24616 0.27185 0.28757 0.29347 0.29531 0.29789 0.31185 0.31685 0.33316 0.34925 0.35026 0.38724 0.39332 0.41690 0.42578 0.43987 0.44260 0.45587 0.46600 0.48381 0.48890 0.49102 0.49482 0.50787 0.51361 0.51842 0.53865 0.53909 0.56560 0.58728 0.59949 0.61809 0.63811 0.68358 0.69479 0.70197 0.71469 0.72520 0.73399 0.74269 0.77491 0.79274 0.79758 0.81121 0.81744 0.82168 0.84616 0.88113 0.90142 0.92598 0.93657 0.94099 0.97450 0.99031 0.99870 1.01985 1.03384 1.03785 1.05383 1.06757 1.09595 1.12055 1.12257 1.14648 1.15040 1.19674 1.20887 1.21097 1.23745 1.26084 1.26531 1.28636 1.32033 1.32760 1.33689 1.36176 1.38253 1.39376 1.39848 1.40611 1.41827 1.44440 1.45468 1.46778 1.49476 1.52446 1.52483 1.54626 1.58211 1.59173 1.59181 1.59974 1.64763 1.66076 1.66985 1.68532 1.75530 1.76427 1.76652 1.78000 1.84816 1.86775 1.87903 1.88601 1.91465 1.95020 1.97716 2.01132 2.01624 2.05676 2.09544 2.09683 2.12103 2.13279 2.13529 2.14976 2.16772 2.22905 2.29635 2.31293 2.32156 2.35008 2.37936 2.40945 2.43969 2.46247 2.48684 2.50545 2.51391 2.57110 2.59313 2.63871 2.71042 2.73253 2.73313 2.73866 2.78492 2.82622 2.85787 2.88417 2.88785 2.89628 2.90576 2.94934 2.98379 2.99335 3.00426 3.02583 3.06241 3.09107 3.09107 3.09688 3.11435 3.12492 3.14762 3.17205 3.17276 3.17386 3.22374 3.22548 3.23439 3.23553 3.25878 3.29004 3.29342 3.34620 3.35775 3.37143 3.40309 3.42182 3.43547 3.43612 3.43845 3.46763 3.50305 3.53395 3.55441 3.56021 3.57119 3.58452 3.59813 3.65428 3.67197 3.67884 3.73008 3.73168 3.73371 3.75992 3.79955 3.81381 3.82121 3.85963 3.89377 3.89633 3.90550 3.90948 3.92441 3.96224 3.96414 3.98787 3.99321 4.00045 4.02437 4.06377 4.06587 4.08613 4.12024 4.17235 4.18861 4.23503 4.24147 4.24851 4.26999 4.32809 4.33883 4.35193 4.35288 4.37138 4.39345 4.45358 4.45951 4.46113 4.46662 4.55084 4.55493 4.57615 4.64266 4.66813 4.67028 4.68058 4.70327 4.72226 4.73000 4.76006 4.79918 4.82814 4.84959 4.86123 4.94815 4.96718 5.00263 5.02024 5.03835 5.05237 5.09866 5.12812 5.12857 5.16489 5.18562 5.24912 5.26072 5.27848 5.29938 5.35889 5.36239 5.43615 5.45777 5.47798 5.49739 5.54514 5.69550 5.75568 5.78341 5.79286 5.97219 6.09658 6.20610 6.20738 6.26363 6.78625 16.07596 22.97971 23.15727 23.19467 23.46830 23.80286 32.93827 -14.48980 -10.32569 -10.32565 -10.30191 -10.30191 -10.28948 -6.84473 -1.06409 -0.90865 -0.86757 -0.73887 -0.73116 -0.66250 -0.58047 -0.57587 -0.55692 -0.52499 -0.50239 -0.49052 -0.44917 -0.44616 -0.41451 -0.37902 -0.34600 -0.00356 0.05582 0.06948 0.12088 0.13910 0.14424 0.15971 0.16491 0.17375 0.18672 0.18744 0.21943 0.22703 0.23656 0.26609 0.27211 0.28764 0.29690 0.29826 0.29855 0.31411 0.31891 0.33474 0.35298 0.35858 0.38909 0.39552 0.41906 0.42884 0.44641 0.44819 0.45684 0.46721 0.48847 0.48958 0.49568 0.49985 0.51137 0.51521 0.52077 0.53962 0.53988 0.56698 0.58985 0.60118 0.62113 0.64101 0.68372 0.70048 0.70352 0.71721 0.72702 0.73956 0.74870 0.77678 0.79243 0.80643 0.81113 0.81667 0.82488 0.84984 0.88279 0.90245 0.92851 0.93710 0.94829 0.97593 0.99060 1.00377 1.02191 1.03851 1.03992 1.05753 1.06709 1.09966 1.12522 1.12710 1.15030 1.15119 1.20128 1.21152 1.21446 1.23901 1.26363 1.26866 1.28730 1.32142 1.33518 1.33840 1.36405 1.38300 1.39659 1.40087 1.40884 1.42638 1.44876 1.46165 1.47133 1.49904 1.52804 1.53435 1.54748 1.58480 1.59516 1.60106 1.60255 1.65142 1.67198 1.68166 1.69497 1.75711 1.77005 1.77221 1.78439 1.84980 1.87137 1.88691 1.89005 1.91538 1.96369 1.97923 2.01529 2.02146 2.06214 2.09916 2.10842 2.12769 2.14436 2.14655 2.15677 2.17658 2.23283 2.30234 2.31982 2.32903 2.35951 2.38411 2.41447 2.44585 2.46430 2.49403 2.51038 2.52095 2.57632 2.59706 2.64622 2.71549 2.73870 2.74039 2.74412 2.79311 2.82932 2.86149 2.88470 2.88987 2.90551 2.90630 2.95236 2.99201 2.99836 3.00939 3.03102 3.06971 3.09467 3.09768 3.09849 3.12684 3.13216 3.15101 3.17587 3.17951 3.18321 3.22977 3.23001 3.24023 3.24467 3.26278 3.29447 3.29520 3.35082 3.35678 3.37404 3.40738 3.42585 3.44135 3.44170 3.44250 3.47194 3.51117 3.53860 3.56044 3.56074 3.57701 3.58887 3.60151 3.65703 3.67311 3.67909 3.73309 3.73405 3.73511 3.76158 3.80235 3.81929 3.82873 3.86455 3.89702 3.89896 3.90763 3.91235 3.92520 3.96441 3.96538 3.98812 3.99462 4.00340 4.02575 4.06432 4.06757 4.08643 4.12101 4.17508 4.19025 4.23726 4.24383 4.24829 4.27278 4.33431 4.34027 4.35361 4.35914 4.37137 4.39444 4.45956 4.46155 4.46679 4.46713 4.55196 4.55682 4.58090 4.64405 4.66917 4.67537 4.68267 4.70610 4.72297 4.73514 4.76128 4.80294 4.83105 4.85096 4.86284 4.95665 4.96843 5.00418 5.02579 5.04081 5.05552 5.10221 5.13049 5.13063 5.16673 5.19079 5.24998 5.26272 5.28392 5.30175 5.36035 5.36487 5.43807 5.46353 5.48066 5.49958 5.54676 5.69911 5.75833 5.78661 5.79392 5.97425 6.09972 6.20804 6.20950 6.26466 6.78776 16.08018 22.98113 23.15640 23.20234 23.47251 23.80581 32.93881 2-A. -1.3179 -0.0018 0.0004 1.3179 -44.0122 -37.6937 -45.6795 -0.0019 0.0011 0.0000 -1.5504 4.7681 -3.2177 -0.0019 0.0011 0.0000 -33.8228 -0.0045 0.0001 -6.8138 -0.0148 0.0030 -0.0981 -0.0010 -0.0015 0.0000 -662.6558 -281.4577 -52.8596 -0.0096 0.0048 -0.0207 0.0001 0.0002 0.0000 -151.4210 -119.8535 -68.2757 0.0000 -0.0018 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-274.3288798 S2=0.790172 S2-1=0. S2A=0.751065 RMSD=6.487e-09 Dipole=0.4093843,-0.3181964,0.0000862 Quadrupole=0.621252,1.7710136,-2.3922656,2.2773976,-0.0018448,-0.0007356 PG=C01 [X(C5H7B1N1)] 0 0.8843185109 1.3153507184 -0.0001261432 0 -0.5836038409 -0.5680027032 0.0005587022 0 0.4879723357 -1.4166253583 0.0003954222 0 1.8089655468 -0.9196309974 -0.0000073533 0 1.9682786077 0.4835067581 -0.000292549 0 0.9720393118 2.4011040494 -0.0003611166 0 0.2950429422 -2.4909203082 0.0005735568 0 2.6687057149 -1.5889609169 -0.0001010972 0 2.9632636118 0.9322690018 -0.0006684149 0 -1.5544578344 1.7018839615 0.0006980691 0 -2.6579126033 1.2169471215 0.0004835773 0 -1.3549108573 2.8904846096 -0.00011991 0 -0.4317183339 0.8269103888 0.0003803119 0 -1.615137212 -0.9183553251 0.0008536448