Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 16 16 34 35 170 (5D, 7F) def2SVP 42 42 C1[X(C5H6BN4)] C1[X(C5H6BN4)] UwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 126.89129999999997 0 2 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.9639,.6767,.0171;2.964,-.6766,.0173;3.8169,1.3512,.0329;3.8171,-1.3509,.0331;.7497,-.0001,-.0225;-.7633,-.0001,-.0268;-2.9441,.6745,.033;-2.9442,-.6743,.033;-3.7827,1.3655,.0351;-3.7829,-1.3653,.0348;-1.6268,1.1138,-.0695;-1.6269,-1.1138,-.0697;-1.3412,2.003,.3207;-1.3415,-2.0031,.3205;1.6492,-1.1358,-.002;1.6491,1.1358,-.0021; /usr/local/CompChem/Gaussian/g16/g16 Output=27_rad.log chk=27_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 15 16 12 12 1 1 11 12 12 12 1 1 14 14 1 1 14 14 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 0 0 1 1 3 0 0 0 1 1 2 2 1 1 2 2 -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 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 11 12 8 9 11 10 12 13 14 1.3532 1.0876 1.3928 1.0876 1.3928 1.5131 1.4489 1.4489 1.41 1.41 1.3488 1.0867 1.3924 1.0867 1.3924 1.0122 1.0122 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 2 2 3 1 1 4 6 6 15 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 16 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 128.3251 109.2487 122.4259 128.3272 109.2473 122.4252 128.3787 128.3689 103.2346 127.7683 127.7753 104.3594 129.4868 108.3946 121.9784 129.4864 108.3949 121.9779 109.1409 120.6341 121.0477 109.1387 120.6288 121.041 109.1341 109.133 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 3 3 16 16 2 3 1 4 15 15 16 16 6 16 6 15 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 15 15 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 2 2 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 14 0.0003 179.7833 -179.7779 0.0051 -0.3055 179.9005 0.2974 -179.9043 -178.8339 -2.9848 2.9647 178.8139 -179.0082 -0.4569 179.0114 0.4599 -176.0626 -28.9198 7.3232 154.4659 176.0598 28.942 -7.3263 -154.4441 0.0045 175.6816 -175.6824 -0.0053 -4.7214 -151.7042 179.2022 32.2194 4.7301 151.6884 -179.2024 -32.2442 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 180 A 170 A 292 180 452.7806976428 16 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 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00852 0.01122 0.01384 0.01439 0.01684 0.02109 0.02214 0.02227 0.02277 0.02450 0.02482 0.04094 0.04485 0.14682 0.15987 0.16000 0.16000 0.16000 0.16101 0.22000 0.22575 0.23624 0.25000 0.25000 0.29100 0.30489 0.32169 0.35096 0.35118 0.35201 0.35205 0.37692 0.39761 0.40100 0.43413 0.44560 0.45088 0.45604 0.45659 0.47306 0.53037 0.62197 -2.32780477e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.79726 2.07891 2.46950 2.07891 2.46950 2.91868 2.74535 2.74535 2.54746 2.54746 2.57178 2.05058 2.60411 2.05058 2.60411 1.91739 1.91739 2.17431 1.95240 2.15648 2.17431 1.95240 2.15648 2.13611 2.13603 2.01104 2.22368 2.22376 1.83575 2.27947 1.85797 2.14575 2.27947 1.85797 2.14574 1.93655 2.11318 2.23346 1.93655 2.11320 2.23344 1.75447 1.75447 0.00000 -3.14151 3.14151 -0.00000 0.00017 -3.14150 -0.00017 3.14150 -3.14081 -0.00024 0.00024 3.14081 3.14138 0.00029 -3.14138 -0.00029 3.14108 -0.00076 0.00033 -3.14151 -3.14108 0.00076 -0.00033 3.14151 0.00000 -3.14106 3.14105 -0.00000 -0.00021 -3.14153 3.14089 -0.00043 0.00021 3.14154 -3.14089 0.00043 -0.00011 0.00000 0.00007 0.00000 0.00007 0.00006 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00025 -0.00002 -0.00000 -0.00002 -0.00000 0.00005 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00005 -0.00005 0.00011 -0.00005 -0.00005 0.00011 -0.00004 -0.00004 0.00007 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00008 0.00007 -0.00002 -0.00008 0.00007 0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00000 -0.00015 -0.00011 0.00016 0.00011 -0.00060 0.00013 -0.00013 0.00060 0.00017 -0.00027 -0.00017 0.00027 0.00035 0.00043 -0.00026 -0.00017 -0.00034 -0.00043 0.00026 0.00017 -0.00000 -0.00025 0.00025 0.00000 0.00016 0.00007 0.00039 0.00030 -0.00017 -0.00007 -0.00039 -0.00030 -0.00052 0.00002 0.00013 0.00002 0.00013 0.00014 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00013 0.00001 0.00013 0.00000 0.00000 -0.00009 0.00013 -0.00005 -0.00009 0.00013 -0.00005 -0.00005 -0.00004 0.00009 0.00012 0.00012 -0.00024 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00020 -0.00015 -0.00005 0.00020 -0.00015 -0.00005 -0.00018 -0.00018 -0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00005 -0.00008 -0.00003 0.00008 0.00004 -0.00007 0.00004 -0.00004 0.00008 0.00007 -0.00004 0.00004 -0.00007 -0.00000 -0.00017 0.00017 0.00000 0.00002 -0.00010 0.00018 0.00006 -0.00002 0.00010 -0.00018 -0.00006 -0.00027 0.00000 0.00012 0.00000 0.00012 0.00019 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00011 0.00002 0.00011 0.00000 0.00000 -0.00014 0.00008 0.00006 -0.00014 0.00008 0.00006 -0.00009 -0.00008 0.00017 0.00012 0.00011 -0.00023 0.00004 -0.00007 0.00004 0.00004 -0.00007 0.00004 0.00019 -0.00022 0.00003 0.00019 -0.00022 0.00003 -0.00017 -0.00017 -0.00000 -0.00008 0.00008 0.00001 -0.00018 -0.00010 0.00017 0.00010 -0.00056 0.00014 -0.00014 0.00056 0.00009 -0.00030 -0.00009 0.00030 0.00028 0.00047 -0.00030 -0.00010 -0.00028 -0.00047 0.00030 0.00010 -0.00000 -0.00042 0.00043 0.00000 0.00019 -0.00003 0.00057 0.00036 -0.00019 0.00002 -0.00057 -0.00036 2.79700 2.07891 2.46962 2.07891 2.46962 2.91886 2.74532 2.74532 2.54748 2.54748 2.57176 2.05059 2.60421 2.05059 2.60422 1.91739 1.91739 2.17417 1.95248 2.15654 2.17417 1.95248 2.15654 2.13602 2.13595 2.01121 2.22380 2.22387 1.83552 2.27951 1.85789 2.14578 2.27951 1.85789 2.14578 1.93674 2.11296 2.23348 1.93674 2.11298 2.23347 1.75431 1.75431 -0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 0.00000 -3.14159 -3.14137 -0.00010 0.00010 3.14137 3.14147 -0.00001 -3.14147 0.00001 3.14136 -0.00028 0.00004 3.14158 -3.14136 0.00028 -0.00004 -3.14158 -0.00000 -3.14148 3.14148 0.00000 -0.00002 -3.14156 3.14147 -0.00007 0.00002 3.14156 -3.14147 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.000621 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.161788e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 11 12 8 9 11 10 12 13 14 1.4802 1.1001 1.3068 1.1001 1.3068 1.5445 1.4528 1.4528 1.3481 1.3481 1.3609 1.0851 1.378 1.0851 1.378 1.0146 1.0146 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 6 6 15 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 16 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 124.5788 111.864 123.5572 124.5787 111.8642 123.5571 122.3901 122.3857 115.2242 127.4076 127.4119 105.1805 130.6042 106.4537 122.9421 130.6042 106.4537 122.9421 110.9561 121.0763 127.9676 110.956 121.0774 127.9666 100.5238 100.5238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 16 16 2 3 1 4 15 15 16 16 6 16 6 15 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 15 15 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 2 2 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 0.0 -179.9955 -180.0046 -0.0001 0.0098 180.0052 -0.0096 -180.0052 -179.9551 -0.0138 0.0139 179.9552 179.9878 0.0168 -179.9879 -0.0168 179.9708 -0.0435 0.0191 180.0048 -179.9709 0.0433 -0.0191 -180.005 0.0 -179.9692 179.9691 -0.0001 -0.012 -179.9965 179.96 -0.0244 0.0122 179.9968 -179.96 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0067119367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.9639,.6767,.0172;2.964,-.6766,.0173;3.8169,1.3512,.0329;3.8171,-1.3509,.0331;.7497,-.0001,-.0225;-.7633,-.0001,-.0268;-2.9441,.6745,.033;-2.9442,-.6743,.0329;-3.7827,1.3655,.0351;-3.7829,-1.3653,.0348;-1.6268,1.1138,-.0695;-1.6269,-1.1138,-.0697;-1.3412,2.003,.3207;-1.3415,-2.0031,.3205;1.6492,-1.1358,-.002;1.6491,1.1357,-.0021; 0.000000 1.353245 0.000000 1.087565 2.199862 0.000000 2.199876 1.087560 2.702120 0.000000 2.315646 2.315648 3.352111 3.352098 0.000000 3.788454 3.788502 4.775797 4.775854 1.513079 0.000000 5.908024 6.060631 6.794786 7.058039 3.755323 2.283479 0.000000 6.060630 5.908237 7.057994 6.795066 3.755363 2.283480 1.348784 0.000000 6.781698 7.049006 7.599614 8.070685 4.734038 3.314397 1.086661 2.205469 0.000000 7.049073 6.782008 8.070708 7.600020 4.734104 3.314399 2.205464 1.086660 2.730793 0.000000 4.612258 4.928297 5.449824 5.976703 2.625011 1.409965 1.392409 2.223354 2.173081 3.287138 0.000000 4.928423 4.612551 5.976810 5.450164 2.625098 1.409975 2.223383 1.392440 3.287171 2.173103 2.227578 0.000000 4.514958 5.080021 5.207051 6.159480 2.915824 2.113533 2.101709 3.133789 2.539491 4.170020 1.012210 3.154162 0.000000 5.080323 4.515415 6.159785 5.207573 2.915950 2.113498 3.133743 2.101679 4.169972 2.539495 3.154083 1.012221 4.006105 0.000000 2.239172 1.392825 3.299269 2.178805 1.448897 2.666629 4.937289 4.616678 5.980278 5.437102 3.974571 3.276933 4.347254 3.130581 0.000000 1.392808 2.239177 2.178802 3.299273 1.448930 2.666549 4.616400 4.937175 5.436743 5.980200 3.276611 3.974590 3.130141 4.347396 2.271551 0.000000 C5H6BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:3.0059,.6767,.0143;3.006,-.6766,.0145;3.8589,1.3512,.0296;3.8591,-1.351,.03;.7917,-.0001,-.0243;-.7214,-.0001,-.028;-2.9021,.6745,.0328;-2.9022,-.6743,.0327;-3.7407,1.3655,.0352;-3.7409,-1.3652,.035;-1.5848,1.1138,-.0703;-1.585,-1.1138,-.0705;-1.299,2.003,.3197;-1.2994,-2.0031,.3196;1.6912,-1.1358,-.0042;1.691,1.1357,-.0044; 4.6498334 0.7841058 0.6716573 -14.54704 -14.54700 -14.35656 -14.35644 -10.40660 -10.38086 -10.38016 -10.29304 -10.29234 -6.81298 -1.15881 -1.03659 -0.97222 -0.89568 -0.82691 -0.78709 -0.74639 -0.74186 -0.69261 -0.61929 -0.59257 -0.59109 -0.56800 -0.56509 -0.55327 -0.53601 -0.45701 -0.45045 -0.44048 -0.42770 -0.37924 -0.31238 -0.27777 -0.24916 -0.24693 0.00264 0.05940 0.11024 0.14651 0.15263 0.16335 0.16688 0.20814 0.21781 0.21961 0.22468 0.23773 0.23910 0.28629 0.31389 0.33696 0.34818 0.39297 0.40350 0.40464 0.42251 0.44051 0.47756 0.50112 0.50746 0.52403 0.53607 0.54543 0.55968 0.59492 0.60633 0.60823 0.63341 0.68848 0.68923 0.68993 0.69730 0.71611 0.72343 0.73241 0.76840 0.78639 0.78861 0.79110 0.80891 0.82882 0.84510 0.85649 0.87686 0.88748 0.93950 0.97928 0.99183 0.99555 1.02060 1.04396 1.08368 1.08772 1.12720 1.16178 1.16896 1.18029 1.18175 1.21186 1.22932 1.24324 1.27795 1.30723 1.33314 1.35637 1.39182 1.44123 1.47627 1.52879 1.57719 1.58478 1.62979 1.63393 1.66339 1.66769 1.75780 1.77180 1.77622 1.80723 1.85828 1.87776 1.88622 1.88875 1.90968 1.92903 1.96004 1.97956 2.01983 2.03608 2.05936 2.07453 2.08148 2.08295 2.12156 2.18938 2.20773 2.26444 2.33556 2.34558 2.36733 2.38884 2.41228 2.43973 2.47849 2.59099 2.59756 2.61800 2.64206 2.68217 2.69214 2.73158 2.77158 2.77755 2.83427 2.84391 2.87782 2.91358 2.94446 2.94636 2.99324 3.03168 3.07281 3.11424 3.15052 3.23518 3.30573 3.43125 3.48691 3.53739 3.57300 -14.54500 -14.54496 -14.35682 -14.35669 -10.40697 -10.38066 -10.37997 -10.29045 -10.28979 -6.81034 -1.15604 -1.03207 -0.96582 -0.89362 -0.82483 -0.78365 -0.74071 -0.73319 -0.68913 -0.61700 -0.58724 -0.58607 -0.56339 -0.56017 -0.54972 -0.53212 -0.45366 -0.43521 -0.42502 -0.41183 -0.36649 -0.31018 -0.27193 -0.24656 -0.04400 0.03277 0.06435 0.11144 0.14743 0.15299 0.16435 0.19229 0.21030 0.22003 0.22104 0.22684 0.24113 0.24723 0.28846 0.31344 0.33551 0.35022 0.39427 0.40407 0.40609 0.44174 0.44597 0.48877 0.50576 0.50995 0.52565 0.54120 0.54698 0.56319 0.59974 0.60936 0.61558 0.63659 0.68934 0.69181 0.69984 0.70157 0.71815 0.72628 0.73779 0.77169 0.78876 0.79165 0.79401 0.81135 0.83396 0.84746 0.85665 0.88303 0.89350 0.94283 0.98121 0.99397 0.99817 1.02117 1.04496 1.08535 1.08925 1.12944 1.16545 1.17101 1.18078 1.19579 1.23091 1.23259 1.24460 1.27913 1.31077 1.34323 1.35704 1.39473 1.44383 1.47698 1.55132 1.58369 1.59789 1.63517 1.63537 1.66566 1.67186 1.75874 1.77302 1.77931 1.81054 1.85940 1.88254 1.88791 1.89276 1.91166 1.92993 1.96273 1.98093 2.02167 2.04391 2.06480 2.08303 2.08520 2.09215 2.12629 2.19226 2.20893 2.26599 2.33878 2.34844 2.37175 2.39198 2.41882 2.44853 2.48007 2.59395 2.60242 2.62088 2.64736 2.68464 2.70164 2.73706 2.77386 2.78261 2.83876 2.85040 2.88139 2.91671 2.94793 2.94945 2.99659 3.03567 3.07474 3.11661 3.15204 3.23693 3.30766 3.43337 3.48913 3.54083 3.57413 2-A. -7.5026 0.0005 1.1038 7.5834 -40.8963 -55.1367 -59.6989 0.0008 -1.4069 0.0006 11.0143 -3.2261 -7.7883 0.0008 -1.4069 0.0006 -29.8111 0.0034 0.5563 -36.3560 0.0018 2.2755 -2.2407 0.0005 5.8680 0.0002 -1443.9873 -315.0340 -62.7064 0.0028 -1.7360 0.0063 0.0023 -0.4832 0.0009 -307.5542 -329.0523 -69.5632 -0.0001 -7.3366 -0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.7888,.7402,.0283;2.7889,-.7401,.0282;3.6946,1.3645,.0236;3.6947,-1.3644,.0236;.7979,0,.0386;-.7466,0,.0463;-2.8871,.6805,.0559;-2.8871,-.6804,.0559;-3.7109,1.3868,.0601;-3.711,-1.3866,.0601;-1.5655,1.0708,.0498;-1.5656,-1.0708,.0498;-1.1933,2.0147,.0481;-1.1935,-2.0147,.0481;1.5761,-1.2268,.0344;1.576,1.2268,.0344; 0.000000 1.480247 0.000000 1.100112 2.291240 0.000000 2.291240 1.100112 2.728959 0.000000 2.124098 2.124095 3.202031 3.202027 0.000000 3.612106 3.612127 4.646114 4.646145 1.544497 0.000000 5.676301 5.851113 6.617190 6.892189 3.747348 2.246117 0.000000 5.851109 5.676406 6.892160 6.617334 3.747369 2.246117 1.360926 0.000000 6.531892 6.838984 7.405593 7.900173 4.717308 3.272711 1.085118 2.225275 0.000000 6.839009 6.532041 7.900176 7.405796 4.717342 3.272711 2.225275 1.085118 2.773381 0.000000 4.366904 4.715953 5.268320 5.796553 2.594682 1.348058 1.378033 2.193963 2.168583 3.262223 0.000000 4.716012 4.367043 5.796601 5.268489 2.594729 1.348058 2.193965 1.378036 3.262225 2.168584 2.141555 0.000000 4.181231 4.842264 4.931040 5.942375 2.832738 2.063686 2.156122 3.183181 2.594698 4.231743 1.014638 3.107857 0.000000 4.842429 4.181480 5.942540 4.931330 2.832836 2.063696 3.183178 2.156114 4.231739 2.594683 3.107861 1.014637 4.029454 0.000000 2.310762 1.306801 3.347091 2.123046 1.452774 2.626776 4.853704 4.496626 5.897784 5.289597 3.892132 3.145590 4.263504 2.879582 0.000000 1.306801 2.310759 2.123047 3.347089 1.452778 2.626725 4.496473 4.853629 5.289408 5.897725 3.145422 3.892124 2.879324 4.263580 2.453568 0.000000 C5H6BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.846,.7402,-.0002;2.846,-.7401,-.0002;3.7517,1.3645,-.0004;3.7518,-1.3644,-.0004;.855,0,.0004;-.6895,0,.0005;-2.83,.6805,-.0003;-2.8301,-.6804,-.0003;-3.6538,1.3868,-.0001;-3.6539,-1.3866,-.0001;-1.5084,1.0708,.0001;-1.5085,-1.0708,.0001;-1.1363,2.0147,.0002;-1.1364,-2.0148,.0002;1.6333,-1.2268,0;1.6332,1.2268,0; 4.4203527 0.8470802 0.7108573 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= 180 180 180 180 180 MxSgAt= 16 MxSgA2= 16. 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= 180 180 180 180 180 MxSgAt= 16 MxSgA2= 16. 1 0.7631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H H B C C C H H N N H H N N 13 13 1 1 11 13 13 13 1 1 14 14 1 1 14 14 0.02917 0.02920 -0.00367 -0.00367 0.03973 -0.02912 -0.00152 -0.00151 -0.00028 -0.00028 0.05093 0.05095 0.00012 0.00012 -0.02112 -0.02108 32.79568 32.83023 -16.40460 -16.41234 56.98814 -32.73111 -1.70587 -1.69612 -1.24055 -1.24315 16.45621 16.46320 0.54378 0.55493 -6.82346 -6.81120 11.70231 11.71464 -5.85357 -5.85633 20.33479 -11.67928 -0.60870 -0.60522 -0.44266 -0.44359 5.87199 5.87448 0.19403 0.19801 -2.43478 -2.43040 10.93946 10.95098 -5.47199 -5.47457 19.00920 -10.91792 -0.56902 -0.56576 -0.41380 -0.41467 5.48920 5.49153 0.18138 0.18511 -2.27606 -2.27197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.132206 -0.132277 0.001825 0.001832 -0.103595 0.001343 -0.009777 -0.009801 0.002341 0.002342 -0.115573 -0.115548 -0.006858 -0.006859 -0.014228 -0.014365 -0.123557 -0.123630 0.002560 0.002553 -0.108365 -0.008397 -0.013014 -0.013039 -0.000363 -0.000364 -0.111932 -0.111914 0.011337 0.011337 -0.016991 -0.017134 0.255763 0.255907 -0.004386 -0.004384 0.211960 0.007054 0.022791 0.022840 -0.001978 -0.001977 0.227505 0.227462 -0.004479 -0.004478 0.031220 0.031499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.004284 -0.004291 0.021255 -0.021264 0.000006 0.000002 0.000019 -0.000017 -0.003148 0.003151 -0.000448 0.000447 0.003935 -0.003930 0.006137 -0.006140 -0.006773 -0.006812 0.000185 0.000190 0.003793 0.004545 -0.007250 -0.007256 -0.000698 -0.000698 -0.014265 -0.014281 0.001053 0.001053 -0.002067 -0.002057 -0.001117 0.001210 0.000394 -0.000397 0.000022 0.000006 -0.005413 0.005416 0.000141 -0.000140 -0.056605 0.056579 0.005211 -0.005213 0.001020 -0.001110 0.9264 -0.3764 0.015 0.3763 0.9265 0.0095 -0.0175 -0.0031 0.9998 -0.1341 -0.1218 0.2559 -17.989 -16.348 34.337 -6.419 -5.833 12.252 -6.001 -5.453 11.454 1 C 13 0.9262 0.3767 0.015 -0.3766 0.9263 -0.0098 -0.0176 0.0034 0.9998 -0.1341 -0.1219 0.256 -17.999 -16.358 34.357 -6.423 -5.837 12.259 -6.004 -5.456 11.46 2 C 13 0.7131 -0.701 0.0098 -0.0174 -0.0036 0.9998 0.7009 0.7131 0.0148 -0.0191 -0.0044 0.0235 -10.173 -2.343 12.516 -3.63 -0.836 4.466 -3.393 -0.781 4.175 3 H 1 0.713 0.7011 0.0097 -0.0174 0.0038 0.9998 -0.701 0.713 -0.0149 -0.0191 -0.0044 0.0235 -10.178 -2.342 12.52 -3.632 -0.836 4.467 -3.395 -0.781 4.176 4 H 1 -0.0012 1.0 -1.0E-4 0.9999 0.0012 -0.012 0.012 1.0E-4 0.9999 -0.1084 -0.1036 0.212 -18.554 -17.745 36.299 -6.62 -6.332 12.952 -6.189 -5.919 12.108 5 B 11 -0.0 1.0 -4.0E-4 0.8752 -1.0E-4 -0.4837 0.4837 3.0E-4 0.8752 -0.0084 -0.0012 0.0096 -1.127 -0.157 1.284 -0.402 -0.056 0.458 -0.376 -0.052 0.428 6 C 13 0.3243 0.9248 0.199 0.9242 -0.3546 0.1419 -0.2018 -0.1379 0.9697 -0.0142 -0.0109 0.0251 -1.902 -1.462 3.364 -0.679 -0.522 1.2 -0.634 -0.488 1.122 7 C 13 -0.3245 0.9248 -0.1988 0.9242 0.3547 0.1417 -0.2016 0.1377 0.9697 -0.0142 -0.0109 0.0251 -1.905 -1.465 3.371 -0.68 -0.523 1.203 -0.635 -0.489 1.124 8 C 13 0.5266 0.7222 0.4484 -0.1704 -0.4271 0.888 0.8328 -0.5441 -0.1019 -0.0026 -0.0019 0.0045 -1.372 -1.02 2.392 -0.49 -0.364 0.853 -0.458 -0.34 0.798 9 H 1 -0.5269 0.723 -0.4468 -0.1695 0.4258 0.8888 0.8329 0.544 -0.1018 -0.0026 -0.0019 0.0045 -1.373 -1.02 2.393 -0.49 -0.364 0.854 -0.458 -0.34 0.798 10 H 1 0.4026 0.9009 0.1622 0.9145 -0.4035 -0.0286 -0.0397 -0.1598 0.9863 -0.1223 -0.1149 0.2373 -4.718 -4.433 9.15 -1.683 -1.582 3.265 -1.574 -1.479 3.052 11 N 14 -0.4027 0.9009 -0.1622 0.9145 0.4036 -0.0286 -0.0397 0.1598 0.9863 -0.1223 -0.1149 0.2372 -4.717 -4.432 9.148 -1.683 -1.581 3.264 -1.573 -1.478 3.052 12 N 14 0.9784 -0.2064 0.0141 -0.0712 -0.2718 0.9597 0.1942 0.94 0.2806 -0.0077 -0.006 0.0137 -4.094 -3.219 7.313 -1.461 -1.149 2.609 -1.366 -1.074 2.439 13 H 1 0.9784 0.2061 0.014 -0.071 0.2719 0.9597 -0.194 0.94 -0.2807 -0.0077 -0.006 0.0137 -4.093 -3.219 7.312 -1.461 -1.149 2.609 -1.365 -1.074 2.439 14 H 1 -0.6265 0.7784 -0.0393 0.7782 0.6276 0.0239 -0.0432 0.0156 0.9989 -0.022 -0.0093 0.0313 -0.848 -0.36 1.208 -0.303 -0.129 0.431 -0.283 -0.12 0.403 15 N 14 -2.95176209e+00 1.88998399e-04 4.34263818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 1 1 5 6 6 6 1 1 7 7 1 1 7 7 -0.096718040 0.101083343 -0.001490783 -0.096718299 -0.101091959 -0.001492715 0.001987105 0.004648121 0.000023064 0.001991167 -0.004647975 0.000023135 0.082670621 0.000010087 0.003976903 -0.059192400 0.000008484 -0.009844973 0.006185821 0.009330484 -0.005554429 0.006193082 -0.009335854 -0.005575503 0.000581957 0.000155124 0.000954193 0.000581493 -0.000156512 0.000955497 0.011038681 -0.048002590 0.017272014 0.011031820 0.047997645 0.017307276 0.008607838 0.005491116 -0.009507748 0.008605192 -0.005488525 -0.009514275 0.056580286 -0.048850793 0.001242416 0.056573675 0.048849805 0.001225928 0.101091959 0.037356526 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7622 0.7610 0.7612 0.7613 0.7612 0.7612 0.7611 open 1 1 1 -437.530364473776 -437.530370092398 -0.000005618622 -437.530370559870 -0.000000467472 -437.530370605444 -0.000000045574 -437.530370628005 -0.000000022561 -437.530370630689 -0.000000002684 -437.530370631179 -0.000000000490 -437.530370631222 -0.000000000043 -437.530370631232 -0.000000000010 -437.530370631235 -0.000000000003 -437.530370631 10 0.7611 4.331704350055e+02 -1.937291854836e+03 6.063232568024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572794714 LenY= 1572761873 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. 0.7611 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H H B C C C H H N N H H N N 13 13 1 1 11 13 13 13 1 1 14 14 1 1 14 14 0.03570 0.03570 -0.00429 -0.00429 0.04455 -0.03063 -0.00144 -0.00144 -0.00031 -0.00031 0.02779 0.02779 -0.00147 -0.00147 -0.02420 -0.02420 40.13498 40.13464 -19.16705 -19.16700 63.89706 -34.43691 -1.61851 -1.61690 -1.40377 -1.40422 8.97811 8.97769 -6.57536 -6.57517 -7.81918 -7.81923 14.32116 14.32104 -6.83928 -6.83926 22.80006 -12.28795 -0.57753 -0.57695 -0.50090 -0.50106 3.20361 3.20346 -2.34625 -2.34618 -2.79008 -2.79009 13.38759 13.38747 -6.39344 -6.39342 21.31376 -11.48692 -0.53988 -0.53934 -0.46825 -0.46840 2.99478 2.99463 -2.19330 -2.19324 -2.60820 -2.60821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.145299 -0.145297 0.004041 0.004044 -0.107402 0.004387 -0.006136 -0.006140 0.002045 0.002046 -0.097762 -0.097758 -0.004567 -0.004568 0.004514 0.004515 -0.141858 -0.141858 -0.000241 -0.000245 -0.117211 -0.004321 -0.010642 -0.010646 -0.000389 -0.000389 -0.102489 -0.102485 0.009432 0.009433 0.002171 0.002169 0.287157 0.287155 -0.003799 -0.003799 0.224613 -0.000066 0.016778 0.016786 -0.001657 -0.001657 0.200251 0.200243 -0.004865 -0.004865 -0.006685 -0.006685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.006545 -0.006545 0.023057 -0.023057 0.000000 0.000001 -0.000541 0.000541 -0.002698 0.002699 -0.002413 0.002413 0.003447 -0.003446 0.009916 -0.009916 0.000082 0.000083 -0.000003 -0.000003 0.000139 -0.000032 -0.000008 -0.000008 -0.000000 -0.000000 -0.000126 -0.000125 -0.000001 -0.000001 -0.000019 -0.000019 0.000015 -0.000016 -0.000005 0.000005 0.000000 0.000000 -0.000008 0.000008 -0.000001 0.000001 0.000035 -0.000035 0.000005 -0.000005 0.000014 -0.000014 0.7919 -0.6106 -1.0E-4 0.6106 0.7919 -1.0E-4 2.0E-4 0.0 1.0 -0.1503 -0.1368 0.2872 -20.175 -18.359 38.534 -7.199 -6.551 13.75 -6.73 -6.124 12.853 1 C 13 0.7919 0.6107 -1.0E-4 -0.6107 0.7919 1.0E-4 2.0E-4 -0.0 1.0 -0.1503 -0.1368 0.2872 -20.175 -18.359 38.533 -7.199 -6.551 13.75 -6.73 -6.124 12.853 2 C 13 -0.6736 0.7391 1.0E-4 2.0E-4 1.0E-4 1.0 0.7391 0.6736 -2.0E-4 -0.0213 -0.0038 0.0251 -11.342 -2.027 13.369 -4.047 -0.723 4.77 -3.783 -0.676 4.459 3 H 1 0.6736 0.7391 -1.0E-4 2.0E-4 -1.0E-4 1.0 0.7391 -0.6736 -2.0E-4 -0.0213 -0.0038 0.0251 -11.342 -2.027 13.369 -4.047 -0.723 4.77 -3.783 -0.676 4.459 4 H 1 -0.0 1.0 -0.0 1.0 0.0 -4.0E-4 4.0E-4 0.0 1.0 -0.1172 -0.1074 0.2246 -20.068 -18.389 38.457 -7.161 -6.562 13.722 -6.694 -6.134 12.828 5 B 11 -1.0E-4 1.0 -0.0 0.0072 0.0 1.0 1.0 1.0E-4 -0.0072 -0.0043 -1.0E-4 0.0044 -0.58 -0.009 0.589 -0.207 -0.003 0.21 -0.193 -0.003 0.196 6 C 13 0.1175 0.9931 3.0E-4 0.9931 -0.1175 3.0E-4 -4.0E-4 -3.0E-4 1.0 -0.0107 -0.0061 0.0168 -1.437 -0.815 2.251 -0.513 -0.291 0.803 -0.479 -0.272 0.751 7 C 13 -0.1175 0.9931 -3.0E-4 0.9931 0.1175 3.0E-4 -4.0E-4 3.0E-4 1.0 -0.0107 -0.0061 0.0168 -1.437 -0.815 2.253 -0.513 -0.291 0.804 -0.479 -0.272 0.751 8 C 13 0.5426 0.84 0.0017 -0.001 -0.0015 1.0 0.84 -0.5426 0.0 -0.0021 -0.0017 0.0038 -1.137 -0.884 2.021 -0.406 -0.315 0.721 -0.379 -0.295 0.674 9 H 1 -0.5426 0.84 -0.0017 -0.001 0.0015 1.0 0.84 0.5426 0.0 -0.0021 -0.0017 0.0038 -1.138 -0.884 2.021 -0.406 -0.315 0.721 -0.379 -0.295 0.674 10 H 1 0.3874 0.9219 1.0E-4 0.9219 -0.3874 4.0E-4 -4.0E-4 1.0E-4 1.0 -0.1035 -0.0967 0.2003 -3.992 -3.731 7.723 -1.424 -1.331 2.756 -1.332 -1.245 2.576 11 N 14 -0.3874 0.9219 -1.0E-4 0.9219 0.3874 4.0E-4 -4.0E-4 -1.0E-4 1.0 -0.1035 -0.0967 0.2002 -3.992 -3.731 7.723 -1.424 -1.331 2.756 -1.331 -1.245 2.576 12 N 14 0.9739 -0.2268 0.0039 -0.0039 6.0E-4 1.0 0.2268 0.9739 3.0E-4 -0.0054 -0.0049 0.0102 -2.865 -2.596 5.461 -1.022 -0.926 1.949 -0.956 -0.866 1.822 13 H 1 0.974 0.2267 0.0039 -0.0039 -6.0E-4 1.0 -0.2267 0.974 -3.0E-4 -0.0054 -0.0049 0.0102 -2.865 -2.596 5.461 -1.022 -0.926 1.949 -0.956 -0.866 1.822 14 H 1 0.2668 -0.2998 0.9159 -0.6084 0.6846 0.4014 0.7474 0.6643 -2.0E-4 -0.0067 -0.0066 0.0133 -0.258 -0.256 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1.53132 1.53523 1.54765 1.57613 1.58241 1.65109 1.70725 1.73950 1.77411 1.78259 1.78819 1.86188 1.87590 1.91129 1.93901 1.95823 1.95846 1.98902 1.99859 2.01049 2.03878 2.07471 2.08699 2.09699 2.10233 2.11112 2.19290 2.22012 2.29749 2.35252 2.35522 2.36881 2.41262 2.42098 2.45546 2.51284 2.52752 2.56993 2.64926 2.68826 2.74509 2.76072 2.77154 2.80408 2.80494 2.82684 2.85759 2.88706 2.89224 2.91957 2.95063 2.97275 3.00305 3.10499 3.12495 3.17426 3.25656 3.34820 3.42695 3.52694 3.61524 3.68666 -14.53879 -14.53876 -14.36736 -14.36722 -10.38329 -10.37740 -10.37678 -10.29158 -10.29138 -6.80796 -1.17270 -1.03372 -0.98797 -0.89708 -0.88295 -0.78244 -0.75071 -0.71014 -0.67809 -0.61697 -0.58919 -0.57983 -0.56782 -0.56350 -0.55740 -0.53571 -0.43783 -0.43525 -0.42455 -0.42400 -0.36322 -0.31143 -0.30632 -0.29788 -0.01195 0.07014 0.07096 0.11333 0.15291 0.16129 0.17185 0.19230 0.21208 0.21871 0.23250 0.23975 0.24003 0.25289 0.28871 0.32001 0.34386 0.37751 0.38741 0.40068 0.42875 0.44781 0.44862 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1697 0.0001 0.0007 7.1697 -44.1915 -54.2478 -59.9560 0.0008 -0.0030 -0.0000 8.6069 -1.4494 -7.1576 0.0008 -0.0030 -0.0000 -37.2579 0.0003 0.0002 -35.5285 0.0007 -0.0015 -1.7114 -0.0000 0.0007 0.0000 -1405.2147 -326.7253 -61.6332 0.0046 -0.0320 0.0053 -0.0000 -0.0073 -0.0000 -295.7357 -308.4723 -73.0046 -0.0000 -0.0092 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -437.5303706 0.761101 0. 0.750085 7.141E-9 4.821E-5 6.3987506,-1.0775602,-5.3211904,0.0006005,-0.0594709,0.0000581 C01 [X(C5H6B1N4)] -2.8207531 0.0000314 0.0140345 0.000040900 -0.000135714 -0.000007470 0.000040879 0.000135739 -0.000007081 0.000011436 -0.000014681 -0.000001213 0.000011439 0.000014716 -0.000001239 0.000146234 0.000000470 -0.000024016 0.000047840 0.000000321 -0.000085599 -0.000047289 0.000002746 0.000015226 -0.000047201 -0.000002843 0.000014899 -0.000004217 0.000003230 -0.000016508 -0.000004234 -0.000003235 -0.000016564 -0.000024974 -0.000036791 0.000040719 -0.000025134 0.000036555 0.000040774 0.000021376 -0.000007664 -0.000003451 0.000021630 0.000007636 -0.000003336 -0.000094505 -0.000054120 0.000027333 -0.000094179 0.000053636 0.000027526 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.7888,.7402,.0283;2.7889,-.7401,.0282;3.6946,1.3645,.0236;3.6947,-1.3644,.0236;.7979,0,.0386;-.7466,0,.0463;-2.8871,.6805,.0559;-2.8871,-.6804,.0559;-3.7109,1.3868,.0601;-3.711,-1.3866,.0601;-1.5655,1.0708,.0498;-1.5656,-1.0708,.0498;-1.1933,2.0147,.0481;-1.1935,-2.0147,.0481;1.5761,-1.2268,.0344;1.576,1.2268,.0344; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 42 C1[X(C5H6BN4)] 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 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.7888,.7402,.0283;2.7889,-.7401,.0282;3.6946,1.3645,.0236;3.6947,-1.3644,.0236;.7979,0,.0386;-.7466,0,.0463;-2.8871,.6805,.0559;-2.8871,-.6804,.0559;-3.7109,1.3868,.0601;-3.711,-1.3866,.0601;-1.5655,1.0708,.0498;-1.5656,-1.0708,.0498;-1.1933,2.0147,.0481;-1.1935,-2.0147,.0481;1.5761,-1.2268,.0344;1.576,1.2268,.0344; 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 12 12 1 1 11 12 12 12 1 1 14 14 1 1 14 14 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 0 0 1 1 3 0 0 0 1 1 2 2 1 1 2 2 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 11 12 8 9 11 10 12 13 14 1.4802 1.1001 1.3068 1.1001 1.3068 1.5445 1.4528 1.4528 1.3481 1.3481 1.3609 1.0851 1.378 1.0851 1.378 1.0146 1.0146 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 2 2 3 1 1 4 6 6 15 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 16 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 124.5788 111.864 123.5572 124.5787 111.8642 123.5571 122.3901 122.3857 115.2242 127.4076 127.4119 105.1805 130.6042 106.4537 122.9421 130.6042 106.4537 122.9421 110.9561 121.0763 127.9676 110.956 121.0774 127.9666 100.5238 100.5238 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 3 3 16 16 2 3 1 4 15 15 16 16 6 16 6 15 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 15 15 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 2 2 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 14 0.0 -179.9955 179.9954 -0.0001 0.0098 -179.9948 -0.0096 179.9948 -179.9551 -0.0138 0.0139 179.9552 179.9878 0.0168 -179.9879 -0.0168 179.9708 -0.0435 0.0191 -179.9952 -179.9709 0.0433 -0.0191 179.995 0.0 -179.9692 179.9691 -0.0001 -0.012 -179.9965 179.96 -0.0244 0.0122 179.9968 -179.96 0.0247 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. 0.00819 0.00848 0.01125 0.01207 0.01357 0.01435 0.01603 0.01781 0.02092 0.02995 0.04107 0.04500 0.05365 0.05544 0.09729 0.10563 0.10863 0.11052 0.11565 0.11755 0.14227 0.18386 0.21046 0.22971 0.23981 0.25348 0.30343 0.30508 0.33705 0.34788 0.35281 0.36561 0.38435 0.38571 0.42014 0.45768 0.47548 0.47918 0.48489 0.50529 0.58321 0.63592 Angle between quadratic step and forces= 57.31 degrees. 1 2 0.00027195 0.00000011 0.00000007 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.79726 2.07891 2.46950 2.07891 2.46950 2.91868 2.74535 2.74535 2.54746 2.54746 2.57178 2.05058 2.60411 2.05058 2.60411 1.91739 1.91739 2.17431 1.95240 2.15648 2.17431 1.95240 2.15648 2.13611 2.13603 2.01104 2.22368 2.22376 1.83575 2.27947 1.85797 2.14575 2.27947 1.85797 2.14574 1.93655 2.11318 2.23346 1.93655 2.11320 2.23344 1.75447 1.75447 0.00000 -3.14151 3.14151 -0.00000 0.00017 -3.14150 -0.00017 3.14150 -3.14081 -0.00024 0.00024 3.14081 3.14138 0.00029 -3.14138 -0.00029 3.14108 -0.00076 0.00033 -3.14151 -3.14108 0.00076 -0.00033 3.14151 0.00000 -3.14106 3.14105 -0.00000 -0.00021 -3.14153 3.14089 -0.00043 0.00021 3.14154 -3.14089 0.00043 -0.00011 0.00000 0.00007 0.00000 0.00007 0.00006 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00001 0.00021 0.00001 0.00021 0.00034 -0.00010 -0.00011 -0.00001 -0.00001 0.00002 0.00001 0.00007 0.00001 0.00007 0.00001 0.00002 -0.00021 0.00013 0.00008 -0.00021 0.00013 0.00008 -0.00019 -0.00011 0.00030 0.00011 0.00004 -0.00014 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00013 -0.00023 0.00010 0.00013 -0.00025 0.00012 -0.00028 -0.00028 -0.00000 -0.00008 0.00008 0.00000 -0.00017 -0.00009 0.00017 0.00009 -0.00078 0.00024 -0.00024 0.00078 0.00021 -0.00029 -0.00021 0.00029 0.00051 0.00076 -0.00033 -0.00008 -0.00051 -0.00075 0.00033 0.00009 -0.00000 -0.00054 0.00054 0.00000 0.00021 -0.00006 0.00070 0.00043 -0.00021 0.00006 -0.00070 -0.00043 -0.00049 0.00001 0.00021 0.00001 0.00021 0.00034 -0.00010 -0.00011 -0.00001 -0.00001 0.00002 0.00001 0.00007 0.00001 0.00007 0.00001 0.00002 -0.00021 0.00013 0.00008 -0.00021 0.00013 0.00008 -0.00019 -0.00011 0.00030 0.00011 0.00004 -0.00014 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00013 -0.00023 0.00010 0.00013 -0.00025 0.00012 -0.00028 -0.00028 -0.00000 -0.00008 0.00008 0.00000 -0.00017 -0.00009 0.00017 0.00009 -0.00078 0.00024 -0.00024 0.00078 0.00021 -0.00029 -0.00021 0.00029 0.00051 0.00076 -0.00033 -0.00008 -0.00051 -0.00075 0.00033 0.00009 -0.00000 -0.00054 0.00054 0.00000 0.00021 -0.00006 0.00070 0.00043 -0.00021 0.00006 -0.00070 -0.00043 2.79678 2.07892 2.46971 2.07892 2.46971 2.91901 2.74525 2.74525 2.54745 2.54745 2.57180 2.05059 2.60418 2.05059 2.60418 1.91740 1.91740 2.17410 1.95253 2.15656 2.17410 1.95253 2.15656 2.13592 2.13592 2.01134 2.22379 2.22379 1.83560 2.27953 1.85791 2.14575 2.27953 1.85791 2.14575 1.93668 2.11295 2.23356 1.93668 2.11295 2.23356 1.75419 1.75419 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 -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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.001048 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.606983e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 11 12 2 3 16 4 15 6 15 16 11 12 8 9 11 10 12 13 14 1.4802 1.1001 1.3068 1.1001 1.3068 1.5445 1.4528 1.4528 1.3481 1.3481 1.3609 1.0851 1.378 1.0851 1.378 1.0146 1.0146 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 6 6 15 5 5 11 8 8 9 7 7 10 6 6 7 6 6 8 2 1 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 15 16 3 16 16 4 15 15 15 16 16 11 12 12 9 11 11 10 12 12 7 13 13 8 14 14 5 5 124.5788 111.864 123.5572 124.5787 111.8642 123.5571 122.3901 122.3857 115.2242 127.4076 127.4119 105.1805 130.6042 106.4537 122.9421 130.6042 106.4537 122.9421 110.9561 121.0763 127.9676 110.956 121.0774 127.9666 100.5238 100.5238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 16 16 2 3 1 4 15 15 16 16 6 16 6 15 5 5 12 12 5 5 11 11 9 9 11 11 8 8 9 9 7 7 10 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 2 2 2 2 16 16 15 15 6 6 6 6 15 15 16 16 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 4 15 4 15 5 5 5 5 11 12 11 12 2 2 1 1 7 13 7 13 8 14 8 14 10 12 10 12 6 13 6 13 6 14 6 0.0 -179.9955 179.9954 -0.0001 0.0098 180.0052 -0.0096 -180.0052 -179.9551 -0.0138 0.0139 179.9552 179.9878 0.0168 -179.9879 -0.0168 179.9708 -0.0435 0.0191 180.0048 -179.9709 0.0433 -0.0191 -180.005 0.0 -179.9692 179.9691 -0.0001 -0.012 -179.9965 179.96 -0.0244 0.0122 179.9968 -179.96 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 180 A 170 A 170 292 180 35 34 460.2748030057 16 16 16 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 -0.0070106085 0.000000 1.480247 0.000000 1.100112 2.291240 0.000000 2.291240 1.100112 2.728959 0.000000 2.124098 2.124095 3.202031 3.202027 0.000000 3.612106 3.612127 4.646114 4.646145 1.544497 0.000000 5.676301 5.851113 6.617190 6.892189 3.747348 2.246117 0.000000 5.851109 5.676406 6.892160 6.617334 3.747369 2.246117 1.360926 0.000000 6.531892 6.838984 7.405593 7.900173 4.717308 3.272711 1.085118 2.225275 0.000000 6.839009 6.532041 7.900176 7.405796 4.717342 3.272711 2.225275 1.085118 2.773381 0.000000 4.366904 4.715953 5.268320 5.796553 2.594682 1.348058 1.378033 2.193963 2.168583 3.262223 0.000000 4.716012 4.367043 5.796601 5.268489 2.594729 1.348058 2.193965 1.378036 3.262225 2.168584 2.141555 0.000000 4.181231 4.842264 4.931040 5.942375 2.832738 2.063686 2.156122 3.183181 2.594698 4.231743 1.014638 3.107857 0.000000 4.842429 4.181480 5.942540 4.931330 2.832836 2.063696 3.183178 2.156114 4.231739 2.594683 3.107861 1.014637 4.029454 0.000000 2.310762 1.306801 3.347091 2.123046 1.452774 2.626776 4.853704 4.496626 5.897784 5.289597 3.892132 3.145590 4.263504 2.879582 0.000000 1.306801 2.310759 2.123047 3.347089 1.452778 2.626725 4.496473 4.853629 5.289408 5.897725 3.145422 3.892124 2.879324 4.263580 2.453568 0.000000 C5H6BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.846,.7402,-.0002;2.846,-.7401,-.0002;3.7517,1.3645,-.0004;3.7518,-1.3644,-.0004;.855,0,.0004;-.6895,0,.0005;-2.83,.6805,-.0003;-2.8301,-.6804,-.0003;-3.6538,1.3868,-.0001;-3.6539,-1.3866,-.0001;-1.5084,1.0708,.0001;-1.5085,-1.0708,.0001;-1.1363,2.0147,.0002;-1.1364,-2.0148,.0002;1.6333,-1.2268,0;1.6332,1.2268,0; 4.4203527 0.8470802 0.7108573 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= 180 180 180 180 180 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -437.530370631239 -437.530370631 1 0.7611 4.331704347213e+02 -1.937291854523e+03 6.063232567736e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572794714 LenY= 1572761873 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. 0.7611 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 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. 4783 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437155377. 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= 14535 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.83D-14 1.96D-09 XBig12= 1.73D+02 9.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.83D-14 1.96D-09 XBig12= 1.70D+01 1.42D+00. 48 vectors produced by pass 2 Test12= 1.83D-14 1.96D-09 XBig12= 5.71D-01 3.26D-01. 48 vectors produced by pass 3 Test12= 1.83D-14 1.96D-09 XBig12= 1.20D-02 3.57D-02. 48 vectors produced by pass 4 Test12= 1.83D-14 1.96D-09 XBig12= 1.12D-04 2.56D-03. 48 vectors produced by pass 5 Test12= 1.83D-14 1.96D-09 XBig12= 9.99D-07 1.65D-04. 48 vectors produced by pass 6 Test12= 1.83D-14 1.96D-09 XBig12= 8.09D-09 1.67D-05. 39 vectors produced by pass 7 Test12= 1.83D-14 1.96D-09 XBig12= 8.01D-11 1.64D-06. 14 vectors produced by pass 8 Test12= 1.83D-14 1.96D-09 XBig12= 5.17D-13 1.53D-07. 3 vectors produced by pass 9 Test12= 1.83D-14 1.96D-09 XBig12= 5.21D-15 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 6.07D-15 Solved reduced A of dimension 392 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.975 0.001 80.720 -0.006 -0.000 44.060 149.121 0.001 101.328 -0.003 -0.000 54.200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H H B C C C H H N N H H N N 13 13 1 1 11 13 13 13 1 1 14 14 1 1 14 14 0.03570 0.03570 -0.00429 -0.00429 0.04455 -0.03063 -0.00144 -0.00144 -0.00031 -0.00031 0.02779 0.02779 -0.00147 -0.00147 -0.02420 -0.02420 40.13484 40.13450 -19.16701 -19.16696 63.89699 -34.43687 -1.61850 -1.61689 -1.40378 -1.40422 8.97809 8.97767 -6.57534 -6.57515 -7.81912 -7.81916 14.32111 14.32099 -6.83927 -6.83925 22.80004 -12.28793 -0.57752 -0.57695 -0.50090 -0.50106 3.20361 3.20345 -2.34625 -2.34618 -2.79005 -2.79007 13.38754 13.38743 -6.39343 -6.39341 21.31374 -11.48690 -0.53987 -0.53934 -0.46825 -0.46840 2.99477 2.99463 -2.19330 -2.19324 -2.60818 -2.60819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.145299 -0.145297 0.004041 0.004044 -0.107402 0.004387 -0.006136 -0.006140 0.002045 0.002046 -0.097761 -0.097758 -0.004567 -0.004568 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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) 0 2-A -437.5303706 0.761101 0. 0.750085 2.308E-9 4.821E-5 0.1219469 0.1297118 -437.4006589 -437.3997147 -437.4426908 6.3987496,-1.0775602,-5.3211893,0.0006003,-0.0594706,0.0000581 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-0.000036817 0.000040723 -0.000025140 0.000036580 0.000040778 0.000021373 -0.000007671 -0.000003453 0.000021628 0.000007640 -0.000003338 -0.000094523 -0.000054130 0.000027337 -0.000094198 0.000053646 0.000027531 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.7888,.7402,.0283;2.7889,-.7401,.0282;3.6946,1.3645,.0236;3.6947,-1.3644,.0236;.7979,0,.0386;-.7466,0,.0463;-2.8871,.6805,.0559;-2.8871,-.6804,.0559;-3.7109,1.3868,.0601;-3.711,-1.3866,.0601;-1.5655,1.0708,.0498;-1.5656,-1.0708,.0498;-1.1933,2.0147,.0481;-1.1935,-2.0147,.0481;1.5761,-1.2268,.0344;1.576,1.2268,.0344; Gaussian 16 28-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 C1[X(C5H6BN4)] 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 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.7888,.7402,.0283;2.7889,-.7401,.0282;3.6946,1.3645,.0236;3.6947,-1.3644,.0236;.7979,0,.0386;-.7466,0,.0463;-2.8871,.6805,.0559;-2.8871,-.6804,.0559;-3.7109,1.3868,.0601;-3.711,-1.3866,.0601;-1.5655,1.0708,.0498;-1.5656,-1.0708,.0498;-1.1933,2.0147,.0481;-1.1935,-2.0147,.0481;1.5761,-1.2268,.0344;1.576,1.2268,.0344; chk=27_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 15 16 12 12 1 1 11 12 12 12 1 1 14 14 1 1 14 14 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 0 0 1 1 3 0 0 0 1 1 2 2 1 1 2 2 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 394 A 394 612 450 35 34 460.2748030057 16 16 16 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 -0.0070106085 0.000000 1.480247 0.000000 1.100112 2.291240 0.000000 2.291240 1.100112 2.728959 0.000000 2.124098 2.124095 3.202031 3.202027 0.000000 3.612106 3.612127 4.646114 4.646145 1.544497 0.000000 5.676301 5.851113 6.617190 6.892189 3.747348 2.246117 0.000000 5.851109 5.676406 6.892160 6.617334 3.747369 2.246117 1.360926 0.000000 6.531892 6.838984 7.405593 7.900173 4.717308 3.272711 1.085118 2.225275 0.000000 6.839009 6.532041 7.900176 7.405796 4.717342 3.272711 2.225275 1.085118 2.773381 0.000000 4.366904 4.715953 5.268320 5.796553 2.594682 1.348058 1.378033 2.193963 2.168583 3.262223 0.000000 4.716012 4.367043 5.796601 5.268489 2.594729 1.348058 2.193965 1.378036 3.262225 2.168584 2.141555 0.000000 4.181231 4.842264 4.931040 5.942375 2.832738 2.063686 2.156122 3.183181 2.594698 4.231743 1.014638 3.107857 0.000000 4.842429 4.181480 5.942540 4.931330 2.832836 2.063696 3.183178 2.156114 4.231739 2.594683 3.107861 1.014637 4.029454 0.000000 2.310762 1.306801 3.347091 2.123046 1.452774 2.626776 4.853704 4.496626 5.897784 5.289597 3.892132 3.145590 4.263504 2.879582 0.000000 1.306801 2.310759 2.123047 3.347089 1.452778 2.626725 4.496473 4.853629 5.289408 5.897725 3.145422 3.892124 2.879324 4.263580 2.453568 0.000000 C5H6BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.89129999999997 AuxInfo=1/0/N:7,8,1,2,6,5,11,12,16,15/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2/rA:16nC3C3HHBC3C3C3HHNNHHN2N2/rB:s1;s1;s2;;s5;;s7;s7;s8;s6s7;s6s8;s11;s12;s2s5;s1s5;/rC:2.846,.7402,-.0002;2.846,-.7401,-.0002;3.7517,1.3645,-.0004;3.7518,-1.3644,-.0004;.855,0,.0004;-.6895,0,.0005;-2.83,.6805,-.0003;-2.8301,-.6804,-.0003;-3.6538,1.3868,-.0001;-3.6539,-1.3866,-.0001;-1.5084,1.0708,.0001;-1.5085,-1.0708,.0001;-1.1363,2.0147,.0002;-1.1364,-2.0148,.0002;1.6333,-1.2268,0;1.6332,1.2268,0; 4.4203527 0.8470802 0.7108573 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= 447 447 447 447 447 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -437.777046798185 -437.832987864973 -0.055941066788 -438.006236709770 -0.173248844797 -438.006990900623 -0.000754190852 -438.007030856777 -0.000039956154 -438.007038368139 -0.000007511362 -438.007040199758 -0.000001831618 -438.007040789525 -0.000000589768 -438.007041141095 -0.000000351570 -438.007041244253 -0.000000103158 -438.007041251254 -0.000000007000 -438.007041252099 -0.000000000845 -438.007041252263 -0.000000000164 -438.007041252317 -0.000000000054 -438.007041252344 -0.000000000027 -438.007041252 15 0.7611 4.357968139910e+02 -1.940709594445e+03 6.066379468044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572449362 LenY= 1572246412 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. 0.7611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H H B C C C H H N N H H N N 13 13 1 1 11 13 13 13 1 1 14 14 1 1 14 14 0.00757 0.00757 -0.00439 -0.00439 0.01048 -0.02343 -0.00231 -0.00231 -0.00033 -0.00033 0.01180 0.01180 -0.00142 -0.00142 -0.01304 -0.01304 8.50749 8.50737 -19.62642 -19.62636 15.03067 -26.34044 -2.59866 -2.59800 -1.49005 -1.49051 3.81353 3.81331 -6.35177 -6.35159 -4.21476 -4.21481 3.03569 3.03564 -7.00320 -7.00317 5.36332 -9.39892 -0.92727 -0.92703 -0.53169 -0.53185 1.36076 1.36068 -2.26647 -2.26640 -1.50393 -1.50395 2.83779 2.83775 -6.54667 -6.54665 5.01369 -8.78623 -0.86682 -0.86660 -0.49703 -0.49718 1.27206 1.27198 -2.11872 -2.11866 -1.40589 -1.40591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.152978 -0.152976 0.003056 0.003060 -0.110120 0.006486 -0.006485 -0.006489 0.001781 0.001781 -0.099433 -0.099429 -0.004281 -0.004282 -0.001398 -0.001396 -0.149353 -0.149353 -0.000564 -0.000568 -0.118239 -0.001869 -0.010845 -0.010849 -0.000371 -0.000371 -0.104526 -0.104522 0.008644 0.008645 -0.003268 -0.003270 0.302331 0.302329 -0.002492 -0.002492 0.228359 -0.004617 0.017330 0.017338 -0.001410 -0.001410 0.203958 0.203950 -0.004363 -0.004363 0.004665 0.004666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.005855 -0.005856 0.023267 -0.023267 0.000000 0.000001 -0.000490 0.000490 -0.002656 0.002656 -0.002390 0.002389 0.003171 -0.003170 0.010358 -0.010358 0.000088 0.000088 -0.000003 -0.000003 0.000139 -0.000029 -0.000008 -0.000008 -0.000000 -0.000000 -0.000127 -0.000127 -0.000001 -0.000001 -0.000014 -0.000014 0.000017 -0.000018 -0.000005 0.000005 0.000000 0.000000 -0.000009 0.000009 -0.000001 0.000001 0.000037 -0.000037 0.000005 -0.000005 0.000013 -0.000013 0.8049 -0.5934 -1.0E-4 0.5934 0.8049 -1.0E-4 2.0E-4 0.0 1.0 -0.1573 -0.145 0.3023 -21.107 -19.462 40.57 -7.532 -6.945 14.476 -7.041 -6.492 13.533 1 C 13 0.8048 0.5935 -1.0E-4 -0.5935 0.8048 1.0E-4 2.0E-4 -0.0 1.0 -0.1573 -0.145 0.3023 -21.107 -19.462 40.57 -7.532 -6.945 14.476 -7.041 -6.492 13.533 2 C 13 -0.6791 0.734 1.0E-4 2.0E-4 1.0E-4 1.0 0.734 0.6791 -2.0E-4 -0.0221 -0.0025 0.0246 -11.787 -1.33 13.117 -4.206 -0.474 4.68 -3.932 -0.443 4.375 3 H 1 0.6791 0.7341 -1.0E-4 2.0E-4 -1.0E-4 1.0 0.7341 -0.6791 -2.0E-4 -0.0221 -0.0025 0.0246 -11.787 -1.33 13.117 -4.206 -0.474 4.68 -3.932 -0.443 4.375 4 H 1 -0.0 1.0 -0.0 1.0 0.0 -4.0E-4 4.0E-4 0.0 1.0 -0.1182 -0.1101 0.2284 -20.244 -18.854 39.098 -7.224 -6.728 13.951 -6.753 -6.289 13.042 5 B 11 0.0026 -0.0 1.0 -1.0E-4 1.0 0.0 1.0 1.0E-4 -0.0026 -0.0046 -0.0019 0.0065 -0.62 -0.251 0.87 -0.221 -0.089 0.311 -0.207 -0.084 0.29 6 C 13 0.1103 0.9939 3.0E-4 0.9939 -0.1103 3.0E-4 -3.0E-4 -3.0E-4 1.0 -0.0109 -0.0064 0.0173 -1.463 -0.863 2.326 -0.522 -0.308 0.83 -0.488 -0.288 0.776 7 C 13 -0.1103 0.9939 -3.0E-4 0.9939 0.1103 3.0E-4 -3.0E-4 3.0E-4 1.0 -0.0109 -0.0064 0.0173 -1.463 -0.863 2.327 -0.522 -0.308 0.83 -0.488 -0.288 0.776 8 C 13 0.5588 0.8293 0.0016 -0.001 -0.0013 1.0 0.8293 -0.5588 0.0 -0.0022 -0.0014 0.0036 -1.153 -0.752 1.905 -0.411 -0.268 0.68 -0.385 -0.251 0.635 9 H 1 -0.5588 0.8293 -0.0016 -0.001 0.0013 1.0 0.8293 0.5588 0.0 -0.0022 -0.0014 0.0036 -1.153 -0.752 1.905 -0.411 -0.268 0.68 -0.385 -0.251 0.636 10 H 1 0.3679 0.9298 0.0 0.9298 -0.3679 4.0E-4 -4.0E-4 1.0E-4 1.0 -0.1055 -0.0985 0.204 -4.068 -3.798 7.866 -1.451 -1.355 2.807 -1.357 -1.267 2.624 11 N 14 -0.3679 0.9299 -0.0 0.9299 0.3679 4.0E-4 -4.0E-4 -1.0E-4 1.0 -0.1055 -0.0985 0.204 -4.068 -3.798 7.866 -1.451 -1.355 2.807 -1.357 -1.267 2.624 12 N 14 0.9741 -0.2261 0.0032 -0.0032 4.0E-4 1.0 0.2261 0.9741 3.0E-4 -0.005 -0.0044 0.0094 -2.677 -2.328 5.005 -0.955 -0.831 1.786 -0.893 -0.777 1.669 13 H 1 0.9741 0.226 0.0032 -0.0032 -4.0E-4 1.0 -0.226 0.9741 -3.0E-4 -0.005 -0.0044 0.0094 -2.677 -2.328 5.005 -0.955 -0.831 1.786 -0.893 -0.776 1.669 14 H 1 -0.6746 0.7382 -0.0011 -3.0E-4 0.0012 1.0 0.7382 0.6746 -6.0E-4 -0.0127 0.0047 0.0081 -0.491 0.18 0.311 -0.175 0.064 0.111 -0.164 0.06 0.104 15 N 14 PT1168.700S 2024-09-28T03:21:19.000 -14.53007 -14.53006 -14.36286 -14.36285 -10.37493 -10.36613 -10.36539 -10.28736 -10.28703 -6.80596 -1.18201 -1.04761 -1.00528 -0.90567 -0.89906 -0.78854 -0.75493 -0.73072 -0.68898 -0.61738 -0.60288 -0.58680 -0.57097 -0.56942 -0.56305 -0.54379 -0.45506 -0.44691 -0.44444 -0.43200 -0.37376 -0.32252 -0.31701 -0.30553 -0.22563 0.03511 0.05919 0.09067 0.11830 0.12512 0.14428 0.14894 0.14929 0.17488 0.18562 0.18733 0.19657 0.21146 0.22029 0.23932 0.24014 0.24367 0.26982 0.27285 0.29240 0.29856 0.30524 0.32688 0.33844 0.34390 0.35728 0.37729 0.38746 0.39744 0.40420 0.41057 0.41790 0.42724 0.43445 0.44811 0.45279 0.46624 0.47438 0.48401 0.48455 0.48786 0.48833 0.51697 0.51745 0.52809 0.53693 0.55111 0.55207 0.57490 0.58528 0.59954 0.60265 0.60602 0.62580 0.64598 0.65322 0.66645 0.68049 0.69093 0.69154 0.72820 0.72928 0.73322 0.74323 0.75426 0.75964 0.76789 0.78622 0.80588 0.82969 0.86298 0.86341 0.87295 0.88945 0.91202 0.92309 0.93445 0.94520 0.97752 0.98489 1.01360 1.02256 1.03725 1.03809 1.04202 1.07822 1.08564 1.09781 1.11179 1.16152 1.16327 1.16643 1.18589 1.20016 1.20407 1.21324 1.24032 1.25109 1.27530 1.29296 1.30349 1.30694 1.32619 1.32734 1.34769 1.34854 1.35775 1.38828 1.40348 1.41367 1.45235 1.47670 1.49491 1.50515 1.52946 1.54248 1.55549 1.56168 1.58181 1.59676 1.59702 1.59851 1.61199 1.62838 1.63211 1.64658 1.65649 1.68152 1.70246 1.71454 1.71761 1.75793 1.75867 1.77033 1.78458 1.80312 1.81414 1.85533 1.85924 1.86352 1.87223 1.91309 1.93802 1.94481 1.99997 2.02433 2.04113 2.05058 2.05155 2.09174 2.10785 2.12263 2.14759 2.18764 2.23242 2.23780 2.23981 2.24999 2.28317 2.30371 2.30395 2.35367 2.37903 2.39194 2.40727 2.46826 2.47650 2.50040 2.51982 2.52005 2.55629 2.55691 2.60110 2.62761 2.65205 2.66727 2.70372 2.72526 2.74439 2.75488 2.76051 2.76665 2.78040 2.81746 2.84548 2.85489 2.88992 2.89004 2.92316 2.97489 2.98645 2.99723 3.00516 3.01324 3.01547 3.04450 3.07879 3.07903 3.08205 3.10949 3.10987 3.12263 3.16204 3.16726 3.18472 3.19220 3.19296 3.19423 3.21167 3.24191 3.24631 3.25079 3.26845 3.27169 3.27491 3.31254 3.32180 3.35824 3.36558 3.39076 3.40590 3.42264 3.43137 3.45435 3.47325 3.47679 3.49576 3.50043 3.54312 3.56790 3.58791 3.60205 3.61609 3.61744 3.64519 3.65833 3.68570 3.69954 3.72922 3.74182 3.75463 3.76424 3.77762 3.79948 3.81258 3.82017 3.82922 3.85276 3.85969 3.87332 3.91455 3.93673 3.93836 3.94470 3.96998 3.97551 4.00218 4.01249 4.03117 4.08180 4.08870 4.14610 4.17505 4.20405 4.21584 4.22437 4.25977 4.26953 4.28277 4.28510 4.29935 4.34323 4.38826 4.41328 4.42809 4.43085 4.44090 4.49207 4.50623 4.50887 4.56522 4.58307 4.65616 4.67828 4.68930 4.70879 4.72150 4.73336 4.74143 4.76621 4.77251 4.78609 4.81437 4.82506 4.83433 4.84254 4.85805 4.88880 4.96144 4.97406 4.99058 5.00620 5.01231 5.01758 5.07450 5.08449 5.13241 5.13790 5.14015 5.14607 5.17844 5.20008 5.26190 5.30042 5.30797 5.30856 5.31919 5.34357 5.35258 5.38891 5.41320 5.43430 5.48667 5.51126 5.52074 5.52678 5.54336 5.56257 5.60921 5.62073 5.66939 5.68883 5.74446 5.74686 5.76897 5.77680 5.78135 5.85965 5.87922 5.93763 6.05271 6.09333 6.23354 6.33100 6.48655 6.51738 6.80617 6.86907 7.03353 16.11239 22.97108 23.28986 23.42293 23.55853 23.62082 32.37582 32.38225 33.01130 33.02590 -14.52848 -14.52846 -14.36333 -14.36332 -10.37542 -10.36600 -10.36526 -10.28452 -10.28423 -6.80333 -1.17981 -1.04396 -0.99976 -0.90420 -0.89726 -0.78638 -0.75419 -0.71807 -0.68393 -0.61592 -0.59712 -0.58080 -0.56962 -0.56281 -0.56117 -0.54001 -0.44166 -0.43579 -0.42938 -0.42837 -0.36390 -0.31655 -0.31377 -0.30537 -0.01719 0.06171 0.06265 0.09107 0.11864 0.12484 0.14461 0.14916 0.17410 0.17581 0.18472 0.18717 0.19837 0.21166 0.22070 0.23935 0.24339 0.25317 0.26881 0.28987 0.29215 0.30028 0.30497 0.32720 0.34164 0.34461 0.35921 0.38312 0.39268 0.39957 0.40526 0.41301 0.41923 0.42851 0.44447 0.44817 0.45583 0.46682 0.47414 0.48499 0.48857 0.48967 0.49015 0.51874 0.51922 0.52827 0.53964 0.55216 0.55568 0.57780 0.58568 0.59992 0.60316 0.60641 0.62773 0.65199 0.65364 0.66673 0.68014 0.69176 0.69758 0.73063 0.73168 0.73448 0.74283 0.75315 0.76219 0.76898 0.78731 0.80665 0.84029 0.86370 0.87188 0.87589 0.88960 0.91012 0.92648 0.93539 0.94583 0.98333 0.98560 1.01505 1.02312 1.03824 1.04084 1.04272 1.08095 1.08646 1.10708 1.11399 1.16355 1.16617 1.16832 1.18588 1.20332 1.20875 1.21307 1.24184 1.25715 1.27909 1.29521 1.30661 1.30845 1.32830 1.32970 1.34838 1.34982 1.35847 1.38878 1.40650 1.41473 1.45416 1.47774 1.49588 1.51316 1.52986 1.54500 1.56201 1.56404 1.58459 1.59795 1.59921 1.59992 1.62076 1.63030 1.63776 1.64978 1.65840 1.68832 1.70564 1.71617 1.72272 1.75820 1.76208 1.77306 1.78865 1.80511 1.81850 1.86077 1.86159 1.87100 1.87306 1.91411 1.93934 1.94653 2.00442 2.02756 2.05283 2.05705 2.06109 2.09447 2.12458 2.12727 2.15295 2.19712 2.24311 2.24482 2.24679 2.25053 2.29035 2.30647 2.31279 2.35601 2.38199 2.39500 2.41374 2.46919 2.48408 2.50446 2.52992 2.53294 2.55838 2.55919 2.60442 2.62951 2.66048 2.67527 2.70531 2.73560 2.74649 2.76313 2.76315 2.76921 2.78140 2.82814 2.84673 2.85743 2.89532 2.89697 2.92622 2.97763 2.98892 3.00258 3.00973 3.01507 3.01681 3.04982 3.08141 3.08180 3.08304 3.11268 3.11402 3.12449 3.17151 3.17430 3.18738 3.19358 3.19623 3.19649 3.21526 3.24715 3.25818 3.25820 3.27331 3.27529 3.27606 3.31424 3.32501 3.36541 3.36812 3.39379 3.41056 3.42559 3.43227 3.45637 3.47575 3.48081 3.49805 3.50350 3.54373 3.57081 3.59007 3.60288 3.61858 3.62026 3.64684 3.66090 3.68819 3.70454 3.73030 3.74230 3.75613 3.76947 3.77971 3.80828 3.81378 3.82443 3.83045 3.85365 3.86025 3.87584 3.91852 3.93865 3.94012 3.94494 3.97050 3.97613 4.00477 4.01510 4.03254 4.08425 4.08931 4.14726 4.17755 4.20491 4.21750 4.22718 4.26138 4.27651 4.28395 4.28625 4.30066 4.34382 4.38936 4.41465 4.42974 4.43271 4.44233 4.49289 4.50774 4.51275 4.56579 4.58427 4.65751 4.68329 4.69023 4.71270 4.72249 4.73666 4.74292 4.76982 4.77888 4.78682 4.81588 4.83126 4.83883 4.84381 4.86062 4.89080 4.96285 4.97557 4.99274 5.00925 5.01361 5.02125 5.07587 5.08820 5.13426 5.14055 5.14214 5.14919 5.18079 5.20104 5.26250 5.30301 5.30917 5.31440 5.32344 5.34484 5.35370 5.39081 5.41478 5.43793 5.48797 5.51607 5.52174 5.52889 5.54551 5.56358 5.61121 5.62205 5.67127 5.69084 5.74531 5.74788 5.77021 5.78010 5.78405 5.86117 5.88023 5.93850 6.05471 6.09489 6.23456 6.33194 6.48739 6.51929 6.80740 6.87043 7.03470 16.11855 22.97127 23.29366 23.42748 23.55900 23.62102 32.37546 32.38175 33.01303 33.02753 2-A. -7.1400 0.0001 0.0006 7.1400 -43.6541 -55.1413 -60.6393 0.0009 -0.0032 -0.0000 9.4908 -1.9964 -7.4944 0.0009 -0.0032 -0.0000 -35.6731 0.0004 0.0004 -37.1541 0.0008 -0.0017 -2.3711 -0.0000 0.0005 0.0000 -1397.9228 -341.6469 -66.4074 0.0049 -0.0370 0.0057 -0.0000 -0.0075 -0.0000 -295.9848 -313.8587 -76.6032 -0.0001 -0.0105 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-09-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-438.0070413 S2=0.761133 S2-1=0. S2A=0.750085 RMSD=3.918e-09 Dipole=-2.8090739,0.0000327,0.0139695 Quadrupole=7.0558638,-1.4842512,-5.5716126,0.0006218,-0.0640401,0.0000553 PG=C01 [X(C5H6B1N4)] 0 2.7888391367 0.7401552258 0.0282710373 0 2.7888867428 -0.7400913987 0.0282472487 0 3.6945806776 1.3645410543 0.0236144488 0 3.6946689532 -1.3644182045 0.023571218 0 0.797909345 -0.00003673 0.0386003791 0 -0.7465688488 -0.0000303009 0.0462560104 0 -2.8870817508 0.6805220824 0.055871907 0 -2.8871386472 -0.6804038805 0.0558538642 0 -3.7108889128 1.3867836175 0.0601244816 0 -3.7110040433 -1.3865975211 0.0600876484 0 -1.5654778081 1.0707808612 0.0497823007 0 -1.565565415 -1.0707743065 0.0497522303 0 -1.1933462074 2.0147121612 0.0481274415 0 -1.193530766 -2.0147418144 0.0480680362 0 1.5761157366 -1.226792802 0.0343927193 0 1.5760358075 1.2267749561 0.0344300286