Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 2-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 38 38 194 (5D, 7F) def2SVP 51 51 C1[X(C5H8B2N4)] C1[X(C5H8B2N4)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 137.7023 0 1 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.5303,1.3105,0;-1.2167,1.3001,0;-.6229,-.0001,0;-1.2168,-1.3002,0;-2.5304,-1.3105,0;-3.3735,.0001,0;.9558,-.0001,0;1.7633,1.0679,.0001;3.0849,.6819,-.0001;3.085,-.6817,.0001;1.7635,-1.0679,-.0001;-3.0119,2.3073,-.0002;-3.0122,-2.3071,.0001;-4.5858,.0002,0;1.3657,2.0044,.0002;3.9084,1.3886,-.0001;3.9087,-1.3883,.0001;1.3661,-2.0046,-.0002;-.6735,-.0001,1.1789; /usr/local/CompChem/Gaussian/g16/g16 Output=15_H_neutro.log chk=15_H_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 11 14 12 11 12 14 12 12 14 1 1 1 1 1 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 3 2 0 3 0 2 0 0 2 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 2 6 12 3 4 7 19 5 6 13 14 8 11 9 15 10 16 11 17 18 1.3136 1.5583 1.107 1.4294 1.4294 1.5787 1.18 1.3136 1.5583 1.107 1.2123 1.3389 1.3389 1.3768 1.0175 1.3636 1.0852 1.3768 1.0852 1.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 6 1 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 1 1 1 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 3 4 7 19 7 19 19 5 6 13 13 5 14 14 8 11 11 9 15 15 10 16 16 11 17 17 10 18 18 122.3049 116.2457 121.4494 114.9993 130.9028 114.5451 88.9801 114.5521 88.979 92.457 114.9989 122.3054 116.2456 121.449 114.4887 122.7556 122.7557 127.0942 127.1041 105.8017 110.8132 119.9006 129.2862 106.2861 123.0845 130.6295 106.2861 130.6297 123.0841 110.8129 119.9045 129.2826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 12 2 2 12 12 1 1 1 2 7 19 2 2 4 4 19 19 3 3 4 4 13 13 3 3 11 11 3 3 8 8 7 7 15 15 8 8 16 16 9 9 17 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 6 6 6 6 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 3 3 5 14 5 14 4 7 19 5 5 5 8 11 8 11 8 11 6 13 1 14 1 14 9 15 9 15 10 18 10 18 10 16 10 16 11 17 11 17 7 18 7 18 0.0023 -179.9904 -0.0017 179.999 179.9907 -0.0086 -0.001 179.9987 -87.7658 -0.0012 179.999 87.7641 0.0018 -179.9983 -179.9984 0.0015 -89.9988 90.0011 0.0019 -179.9903 -0.0007 179.9986 179.9911 -0.0096 -179.9943 0.0077 0.0058 -179.9923 -179.9944 0.0078 0.0055 -179.9922 -0.0148 179.9962 179.9831 -0.0059 0.0173 -179.9947 -179.9949 -0.0068 -0.0146 179.9829 179.9962 -0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 205 A 194 A 331 205 536.3967567467 19 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 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00295 0.00902 0.01174 0.01396 0.01975 0.02012 0.02152 0.02220 0.02250 0.02414 0.02699 0.03456 0.04274 0.04578 0.07933 0.08631 0.15551 0.15893 0.15982 0.15984 0.15997 0.16000 0.16070 0.20218 0.20801 0.21343 0.22000 0.22948 0.23122 0.23800 0.25004 0.26563 0.26849 0.27551 0.27650 0.32920 0.32967 0.35371 0.35388 0.35609 0.40595 0.43554 0.44740 0.44782 0.46652 0.50821 0.56039 0.57557 0.60152 0.69896 -4.81708376e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.42950 2.96673 2.09573 2.85780 2.85780 3.04002 2.34159 2.42950 2.96673 2.09573 2.28958 2.52531 2.52530 2.61005 1.92097 2.57056 2.05056 2.61005 2.05056 1.92097 2.12169 2.04921 2.11202 2.06365 2.13071 1.86695 1.87501 1.86695 1.87502 1.82762 2.06365 2.12169 2.04921 2.11202 2.01894 2.13177 2.13177 2.21933 2.21934 1.84434 1.93708 2.09341 2.25168 1.85314 2.14749 2.28255 1.85314 2.28255 2.14749 1.93708 2.09341 2.25168 -0.05052 3.11556 -0.16151 3.01967 2.95472 -0.14729 0.28429 2.43911 -1.88980 -0.28430 -2.43912 1.88978 0.42695 -2.73735 2.73691 -0.42738 -1.55966 1.55923 0.05053 -3.11560 0.16150 -3.01967 -2.95467 0.14733 3.11900 -0.06674 -0.00380 3.09364 -3.11906 0.06672 0.00375 -3.09366 0.00245 3.14152 -3.08991 0.04917 -0.00008 3.13883 -3.13889 0.00002 -0.00230 3.09001 -3.14148 -0.04916 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00006 -0.00006 0.00007 -0.00007 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00016 0.00028 0.00040 0.00057 -0.00005 0.00011 -0.00011 0.00007 0.00002 0.00012 -0.00007 -0.00001 0.00007 0.00012 0.00021 0.00025 0.00014 0.00018 0.00015 -0.00025 -0.00039 -0.00056 0.00001 -0.00015 -0.00020 -0.00007 -0.00023 -0.00011 0.00026 0.00009 0.00029 0.00012 0.00009 0.00003 -0.00005 -0.00011 0.00009 -0.00009 0.00016 -0.00002 -0.00024 -0.00005 -0.00008 0.00011 0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00016 -0.00012 0.00003 -0.00006 0.00002 -0.00000 0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00008 -0.00002 0.00007 -0.00010 -0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00005 -0.00004 0.00009 -0.00008 0.00007 0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00008 0.00007 0.00001 -0.00005 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00013 0.00006 -0.00003 -0.00012 -0.00005 0.00004 0.00023 0.00020 0.00017 0.00014 0.00020 0.00017 0.00004 0.00009 0.00003 0.00003 -0.00003 -0.00003 -0.00000 0.00010 0.00003 0.00013 0.00000 -0.00009 -0.00003 -0.00012 -0.00002 0.00001 -0.00014 -0.00011 0.00000 0.00003 -0.00003 -0.00000 0.00002 0.00012 -0.00000 0.00009 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00009 -0.00008 0.00002 -0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00000 -0.00005 -0.00002 0.00001 0.00004 0.00001 0.00005 -0.00000 -0.00014 -0.00002 0.00004 -0.00000 -0.00005 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 -0.00021 0.00022 0.00038 0.00054 -0.00006 0.00010 0.00001 0.00013 -0.00001 0.00000 -0.00012 0.00003 0.00031 0.00032 0.00038 0.00039 0.00034 0.00035 0.00019 -0.00015 -0.00036 -0.00053 -0.00001 -0.00018 -0.00020 0.00003 -0.00020 0.00002 0.00026 -0.00000 0.00026 0.00001 0.00007 0.00004 -0.00018 -0.00021 0.00009 -0.00006 0.00013 -0.00003 -0.00023 0.00006 -0.00009 0.00020 2.42952 2.96668 2.09574 2.85779 2.85779 3.03992 2.34151 2.42952 2.96668 2.09574 2.28958 2.52532 2.52532 2.61006 1.92097 2.57056 2.05056 2.61006 2.05056 1.92097 2.12173 2.04921 2.11198 2.06363 2.13073 1.86699 1.87502 1.86700 1.87502 1.82748 2.06363 2.12173 2.04921 2.11198 2.01894 2.13177 2.13177 2.21931 2.21933 1.84437 1.93705 2.09346 2.25168 1.85315 2.14748 2.28256 1.85315 2.28256 2.14747 1.93705 2.09347 2.25167 -0.05073 3.11578 -0.16113 3.02021 2.95466 -0.14719 0.28430 2.43924 -1.88980 -0.28430 -2.43923 1.88981 0.42725 -2.73703 2.73729 -0.42699 -1.55932 1.55958 0.05072 -3.11575 0.16114 -3.02020 -2.95469 0.14715 3.11881 -0.06671 -0.00401 3.09366 -3.11880 0.06672 0.00401 -3.09365 0.00251 3.14156 -3.09009 0.04896 0.00001 3.13877 -3.13876 -0.00000 -0.00253 3.09007 -3.14156 -0.04896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001091 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.341014e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 2 6 12 3 4 7 19 5 6 13 14 8 11 9 15 10 16 11 17 18 1.2856 1.5699 1.109 1.5123 1.5123 1.6087 1.2391 1.2856 1.5699 1.109 1.2116 1.3363 1.3363 1.3812 1.0165 1.3603 1.0851 1.3812 1.0851 1.0165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 6 1 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 1 1 1 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 3 4 7 19 7 19 19 5 6 13 13 5 14 14 8 11 11 9 15 15 10 16 16 11 17 17 10 18 18 121.5637 117.4112 121.01 118.2383 122.081 106.9684 107.4302 106.9686 107.4306 104.715 118.2382 121.5637 117.4111 121.0099 115.6766 122.1415 122.1415 127.1584 127.1589 105.673 110.9863 119.9438 129.0117 106.1769 123.0421 130.7807 106.177 130.7807 123.0421 110.9863 119.9438 129.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 12 2 2 12 12 1 1 1 2 7 19 2 2 4 4 19 19 3 3 4 4 13 13 3 3 11 11 3 3 8 8 7 7 15 15 8 8 16 16 9 9 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 6 6 6 6 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 3 3 5 14 5 14 4 7 19 5 5 5 8 11 8 11 8 11 6 13 1 14 1 14 9 15 9 15 10 18 10 18 10 16 10 16 11 17 11 17 7 18 7 -2.8943 178.5085 -9.2539 173.0141 169.293 -8.439 16.2885 139.7508 -108.2773 -16.2889 -139.7511 108.2766 24.4622 -156.8383 156.8132 -24.4873 -89.362 89.3375 2.8952 -178.5107 9.2535 -173.0145 -169.2904 8.4416 178.7056 -3.824 -0.2179 177.2525 -178.7087 3.823 0.2148 -177.2535 0.1401 179.996 -177.0386 2.8173 -0.0047 179.8417 -179.8452 0.0013 -0.132 177.0444 -179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0097942576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.5303,1.3105,0;-1.2167,1.3001,0;-.6229,-.0001,0;-1.2168,-1.3002,0;-2.5304,-1.3105,0;-3.3735,.0001,0;.9558,-.0001,0;1.7633,1.0679,0;3.0849,.6819,-.0001;3.085,-.6817,.0001;1.7635,-1.0679,0;-3.0119,2.3073,-.0002;-3.0122,-2.3071,.0002;-4.5858,.0002,0;1.3657,2.0044,.0002;3.9084,1.3886,-.0001;3.9087,-1.3883,.0001;1.3661,-2.0046,-.0002;-.6735,-.0001,1.1789; 0.000000 1.313643 0.000000 2.314270 1.429382 0.000000 2.922537 2.600348 1.429371 0.000000 2.621006 2.922525 2.314257 1.313644 0.000000 1.558294 2.518316 2.750585 2.518324 1.558295 0.000000 3.724288 2.531819 1.578674 2.531910 3.724346 4.329259 0.000000 4.300430 2.989013 2.614285 3.806449 4.908427 5.246590 1.338894 0.000000 5.650218 4.345736 3.769957 4.736385 5.958275 6.494232 2.235644 1.376771 0.000000 5.958200 4.736231 3.770007 4.346050 5.650507 6.494350 2.235644 2.192680 1.363597 0.000000 4.908506 3.806436 2.614396 2.989355 4.300764 5.246814 1.338895 2.135785 2.192685 1.376776 0.000000 1.106993 2.058456 3.321342 4.029427 3.649625 2.335327 4.589828 4.933445 6.309724 6.790151 5.847763 0.000000 3.649623 4.029416 3.321329 2.058456 1.106993 2.335325 4.589916 5.847744 6.790325 6.310130 4.933853 4.614381 0.000000 2.437698 3.611244 3.962929 3.611251 2.437700 1.212344 5.541603 6.438278 7.700922 7.701053 6.438519 2.792822 2.792817 0.000000 3.957238 2.676651 2.823562 4.194052 5.115480 5.145563 2.046018 1.017505 2.169069 3.189286 3.098018 4.388033 6.144537 6.279905 0.000000 6.439161 5.125850 4.739333 5.787745 6.981677 7.413096 3.262909 2.168958 1.085219 2.228068 3.261178 6.981042 7.845607 8.606967 2.616276 0.000000 6.981653 5.787620 4.739413 5.126239 6.439557 7.413303 3.262908 3.261174 2.228070 1.085219 2.168959 7.845474 6.981590 8.607204 4.239998 2.776913 0.000000 5.115806 4.194236 2.823816 2.677206 3.957833 5.146061 2.046052 3.098031 3.189274 2.169037 1.017498 6.144813 4.388708 6.280439 4.009039 4.239980 2.616221 0.000000 2.560344 1.837250 1.180000 1.837224 2.560298 2.946156 2.011052 2.910026 3.997546 3.997528 2.910147 3.490346 3.490187 4.086108 3.092848 4.930776 4.930769 3.093210 0.000000 C5H8B2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.5214,1.3105,-.0206;-1.2078,1.3001,-.0179;-.614,-.0001,-.0167;-1.2079,-1.3002,-.0179;-2.5215,-1.3105,-.0206;-3.3646,.0001,-.0222;.9647,-.0001,-.0136;1.7722,1.0679,-.0119;3.0938,.6819,-.0094;3.0939,-.6817,-.0092;1.7724,-1.0679,-.012;-3.003,2.3073,-.0217;-3.0033,-2.3071,-.0214;-4.5769,.0002,-.0247;1.3746,2.0044,-.0126;3.9173,1.3886,-.0078;3.9175,-1.3883,-.0075;1.3749,-2.0046,-.013;-.6669,-.0001,1.1621; 3.2445961 0.6952774 0.5743898 -14.53825 -14.53823 -14.40746 -14.40744 -10.38650 -10.37543 -10.37482 -10.27966 -10.27964 -6.80936 -6.79731 -1.17657 -1.03614 -0.97074 -0.92502 -0.89698 -0.78117 -0.75313 -0.72429 -0.66877 -0.64398 -0.61592 -0.59729 -0.58481 -0.57163 -0.56185 -0.53872 -0.49192 -0.47916 -0.44122 -0.43830 -0.42936 -0.41060 -0.36805 -0.36372 -0.33056 -0.28335 -0.27170 0.01532 0.06894 0.07045 0.08624 0.11543 0.15422 0.15892 0.17394 0.17522 0.20941 0.21760 0.23882 0.24325 0.26153 0.26307 0.28780 0.29055 0.32483 0.32763 0.34788 0.36621 0.37412 0.39653 0.41738 0.42852 0.43534 0.45795 0.47022 0.48277 0.51372 0.52047 0.53080 0.54893 0.56269 0.56697 0.60260 0.61026 0.63349 0.64460 0.65558 0.65805 0.66049 0.70394 0.70996 0.73534 0.74123 0.74879 0.76775 0.78825 0.80182 0.80377 0.80976 0.82448 0.82884 0.83485 0.87103 0.87734 0.89360 0.91543 0.93799 0.96626 1.00340 1.01391 1.03570 1.04892 1.06182 1.07802 1.08794 1.09508 1.10349 1.14843 1.18258 1.20687 1.21112 1.25600 1.25768 1.27789 1.27827 1.33312 1.35208 1.37009 1.42359 1.42750 1.48873 1.49454 1.50399 1.51827 1.52018 1.53618 1.64817 1.65818 1.69485 1.71604 1.72010 1.72262 1.77199 1.81044 1.82557 1.84661 1.86861 1.87512 1.90151 1.90690 1.92518 1.93620 1.96245 1.98559 1.99095 2.01055 2.04900 2.07138 2.08454 2.09630 2.10018 2.13369 2.17798 2.19791 2.22138 2.24472 2.26570 2.31083 2.32567 2.37740 2.40338 2.40984 2.42638 2.49431 2.52093 2.53659 2.57043 2.57876 2.61271 2.65397 2.71943 2.73038 2.76657 2.77352 2.78313 2.80276 2.80608 2.85870 2.88042 2.91379 2.94147 2.96632 2.97430 3.08924 3.10543 3.17002 3.18495 3.25473 3.29803 3.50115 3.52005 3.64094 3.69539 1-A. 8.0683 0.0001 0.0199 8.0684 -58.6925 -60.0210 -66.0797 -0.0013 -0.4249 0.0005 2.9052 1.5767 -4.4819 -0.0013 -0.4249 0.0005 116.9365 0.0000 -0.1957 36.0775 -0.0026 0.7753 4.4589 -0.0002 -0.6179 0.0013 -2087.3073 -445.0157 -75.6854 0.0025 -2.8662 -0.0080 0.0039 -1.3938 0.0007 -373.2007 -384.1811 -97.2999 -0.0078 0.2720 -0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.4206,1.3291,-.0855;-1.2232,1.3232,.3824;-.6282,-.0001,.8091;-1.2232,-1.3232,.3822;-2.4207,-1.329,-.0858;-3.2333,.0001,-.2804;.9079,0,.3313;1.6821,1.0649,.1029;2.9559,.6802,-.2673;2.956,-.6801,-.2673;1.6823,-1.0649,.1032;-2.8526,2.3099,-.3705;-2.8526,-2.3098,-.371;-4.4015,.0001,-.6019;1.2916,2.0008,.1739;3.7442,1.3889,-.4989;3.7444,-1.3888,-.4988;1.2918,-2.0008,.1744;-.5728,-.0002,2.047; 0.000000 1.285635 0.000000 2.404090 1.512282 0.000000 2.947375 2.646377 1.512280 0.000000 2.658035 2.947375 2.404088 1.285635 0.000000 1.569923 2.496099 2.823736 2.496100 1.569924 0.000000 3.608190 2.508973 1.608707 2.508974 3.608193 4.186117 0.000000 4.115569 2.930158 2.640216 3.771254 4.753872 5.044071 1.336334 0.000000 5.418604 4.277935 3.803630 4.679814 5.742569 6.226514 2.239534 1.381179 0.000000 5.742615 4.679834 3.803633 4.277984 5.418682 6.226585 2.239534 2.192009 1.360281 0.000000 4.754007 3.771326 2.640220 2.930266 4.115743 5.044247 1.336333 2.129888 2.192010 1.381180 0.000000 1.109014 2.048305 3.416927 4.052286 3.675492 2.342759 4.468720 4.726303 6.033702 6.533798 5.672665 0.000000 3.675489 4.052284 3.416926 2.048305 1.109014 2.342759 4.468715 5.672510 6.533736 6.033780 4.726487 4.619698 0.000000 2.440597 3.580623 4.028447 3.580624 2.440597 1.211595 5.390723 6.216183 7.396320 7.396401 6.216377 2.790661 2.790664 0.000000 3.781425 2.612841 2.844763 4.173327 4.993553 4.968324 2.043344 1.016535 2.169931 3.186204 3.091328 4.191228 6.004371 6.084053 0.000000 6.178999 5.045463 4.770631 5.727823 6.750090 7.117814 3.265508 2.172443 1.085111 2.226219 3.261274 6.662053 7.564102 8.263902 2.615805 0.000000 6.750182 5.727864 4.770635 5.045541 6.179132 7.117946 3.265508 3.261273 2.226219 1.085111 2.172443 7.564217 6.662199 8.264056 4.237695 2.777797 0.000000 4.993813 4.173464 2.844772 2.613051 3.781768 4.968666 2.043344 3.091328 3.186206 2.169931 1.016535 6.004658 4.191613 6.084432 4.001602 4.237698 2.615804 0.000000 3.119151 2.223741 1.239115 2.223747 3.119151 3.534836 2.266280 3.162043 4.274425 4.274366 3.161875 4.047038 4.047051 4.655715 3.314860 5.200784 5.200680 3.314554 0.000000 C5H8B2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.3953,1.329,-.2278;-1.2073,1.3232,.2635;-.6208,-.0001,.7018;-1.2073,-1.3232,.2633;-2.3953,-1.329,-.228;-3.2041,0,-.4385;.9244,0,.2541;1.7029,1.0649,.0409;2.9837,.6802,-.3043;2.9838,-.6801,-.3042;1.7031,-1.0649,.0412;-2.8217,2.3099,-.5212;-2.8216,-2.3098,-.5216;-4.3657,0,-.7829;1.3111,2.0008,.1042;3.7764,1.389,-.5205;3.7766,-1.3888,-.5202;1.3114,-2.0008,.1047;-.5896,-.0002,1.9405; 2.8666726 0.7345931 0.6120777 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= 205 205 205 205 205 MxSgAt= 19 MxSgA2= 19. 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= 205 205 205 205 205 MxSgAt= 19 MxSgA2= 19. 1 3.17433110e+00 2.00848466e-05 7.82613962e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 7 5 7 6 5 6 7 6 6 7 1 1 1 1 1 1 1 1 0.003548443 0.003793657 -0.004580749 -0.032174915 0.021671108 -0.017815497 0.033693376 0.000001064 0.021740578 -0.032177391 -0.021669112 -0.017810832 0.003545299 -0.003794256 -0.004558674 0.007475987 -0.000002628 -0.005677543 0.002529917 0.000000537 -0.020379462 -0.004790459 0.000620431 0.000641098 0.004652612 -0.004323887 0.001045919 0.004651918 0.004324377 0.000969995 -0.004790835 -0.000620978 0.000669818 0.000861366 -0.000438399 0.003169474 0.000861743 0.000439584 0.003153056 0.000438080 0.000000007 0.001193992 0.001466492 -0.000844121 -0.000716868 -0.000034259 -0.000095227 0.000266850 -0.000034252 0.000095488 0.000259647 0.001464059 0.000844685 -0.000700783 0.008812820 -0.000002333 0.039129980 0.039129980 0.011567727 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -463.559896634522 -463.559898445433 -0.000001810911 -463.559898623270 -0.000000177836 -463.559898635165 -0.000000011895 -463.559898638732 -0.000000003567 -463.559898639132 -0.000000000401 -463.559898639239 -0.000000000107 -463.559898639244 -0.000000000005 -463.559898639248 -0.000000000004 -463.559898639 9 4.587340768297e+02 -2.148227723778e+03 6.898742820231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572774784 LenY= 1572732318 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1508S Wed Oct 2 16:33:27 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N B N C B C N C C N H H H H H H H H -0.027298 -0.094587 -0.420376 -0.094542 -0.027301 -0.027180 0.291296 -0.126295 0.042800 0.042785 -0.126300 0.010313 0.010312 -0.037094 0.189331 0.068985 0.068984 0.189334 0.066831 -0.00000 -14.53656 -14.53654 -14.39857 -14.39852 -10.38107 -10.37395 -10.37332 -10.28725 -10.28724 -6.83427 -6.80176 -1.17401 -1.03277 -0.96136 -0.92338 -0.89493 -0.77808 -0.75014 -0.71196 -0.66447 -0.63476 -0.61239 -0.59494 -0.58297 -0.57010 -0.56087 -0.53431 -0.48676 -0.46069 -0.44190 -0.43970 -0.43717 -0.40887 -0.36562 -0.36318 -0.32714 -0.31589 -0.25876 0.00234 0.06687 0.06998 0.09456 0.11904 0.15731 0.16422 0.17704 0.18836 0.20534 0.21124 0.23533 0.24249 0.26342 0.26515 0.28690 0.29346 0.30421 0.31504 0.34029 0.34679 0.38945 0.39644 0.39807 0.42346 0.43722 0.44191 0.45159 0.50043 0.51395 0.51534 0.51566 0.53426 0.54652 0.55736 0.57530 0.60589 0.61237 0.62794 0.63486 0.67451 0.68475 0.68992 0.71019 0.73256 0.73461 0.73652 0.74895 0.77748 0.78261 0.78823 0.80130 0.80854 0.81491 0.83659 0.83711 0.85934 0.86494 0.88853 0.91034 0.95631 0.98770 1.01699 1.03367 1.03480 1.07907 1.08566 1.09663 1.10814 1.16823 1.16855 1.18638 1.23441 1.24026 1.24772 1.25467 1.26452 1.30485 1.34820 1.35446 1.38269 1.38690 1.44532 1.46529 1.49427 1.50827 1.52554 1.54713 1.55967 1.59594 1.64931 1.65120 1.66799 1.73043 1.73347 1.76991 1.77670 1.83046 1.83384 1.85628 1.86451 1.86654 1.88775 1.90575 1.90826 1.92749 1.94565 1.99273 1.99761 2.02866 2.04449 2.06269 2.06450 2.09329 2.10272 2.12431 2.19291 2.19753 2.20254 2.26469 2.26646 2.30933 2.33498 2.36439 2.41480 2.43017 2.50133 2.51189 2.53988 2.54671 2.56527 2.63384 2.63671 2.65303 2.70369 2.72621 2.73675 2.77072 2.80981 2.82319 2.85567 2.87168 2.91228 2.93679 2.96643 2.98051 3.04562 3.10354 3.17258 3.18113 3.25407 3.30563 3.43781 3.50093 3.60632 3.69424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N B N C B C N C C N H H H H H H H H -0.042877 -0.160460 -0.132234 -0.160448 -0.042882 0.044474 0.218320 -0.119379 0.043621 0.043622 -0.119376 0.011558 0.011559 -0.032045 0.182760 0.069016 0.069016 0.182767 -0.067011 -0.00000 2.70155428e+00 4.82685185e-05 -6.79516405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8667 0.0001 -1.7272 7.0805 -54.4897 -60.3526 -67.6113 -0.0008 -1.3354 -0.0021 6.3282 0.4653 -6.7934 -0.0008 -1.3354 -0.0021 88.2633 0.0012 -4.1399 34.8026 -0.0021 -5.3762 6.2204 -0.0004 -5.1794 -0.0027 -1863.1428 -454.9444 -146.8421 -0.0063 -69.2526 -0.0050 -0.0102 -0.8861 -0.0012 -351.2413 -357.3196 -108.0731 -0.0060 -0.9025 0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -463.5598986 5.589E-9 1.265E-5 4.6622285,0.3459171,-5.0081457,-0.0006674,-1.1830164,-0.0015093 C01 [X(C5H8B2N4)] 2.6877339 0.0000224 -0.7322734 -0.000010933 -0.000018277 0.000026108 0.000003619 0.000008617 -0.000009715 0.000019566 0.000000977 0.000014161 0.000002641 -0.000009316 -0.000004811 -0.000009480 0.000019449 0.000021163 0.000004830 -0.000000933 -0.000004355 -0.000010513 0.000001949 0.000042537 -0.000013128 0.000015836 -0.000019279 0.000004396 -0.000005768 0.000002977 0.000010141 0.000005155 0.000021732 -0.000016845 -0.000017987 -0.000029309 0.000001606 0.000000695 -0.000014742 0.000000623 -0.000000982 -0.000012340 0.000002674 0.000000071 -0.000003393 0.000003419 0.000000567 0.000002612 -0.000001891 0.000000052 -0.000001944 -0.000001306 -0.000000113 0.000000087 0.000004856 0.000000297 -0.000002955 0.000005724 -0.000000288 -0.000028535 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.4206,1.3291,-.0855;-1.2232,1.3232,.3824;-.6282,-.0001,.8091;-1.2232,-1.3232,.3822;-2.4207,-1.329,-.0858;-3.2333,.0001,-.2804;.9079,0,.3313;1.6821,1.0649,.1029;2.9559,.6802,-.2673;2.956,-.6801,-.2673;1.6823,-1.0649,.1032;-2.8526,2.3099,-.3705;-2.8526,-2.3098,-.371;-4.4015,.0001,-.6019;1.2916,2.0008,.1739;3.7442,1.3889,-.4989;3.7444,-1.3888,-.4987;1.2918,-2.0008,.1744;-.5728,-.0002,2.047; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 51 C1[X(C5H8B2N4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.4206,1.3291,-.0855;-1.2232,1.3232,.3824;-.6282,-.0001,.8091;-1.2232,-1.3232,.3822;-2.4207,-1.329,-.0858;-3.2333,.0001,-.2804;.9079,0,.3313;1.6821,1.0649,.1029;2.9559,.6802,-.2673;2.956,-.6801,-.2673;1.6823,-1.0649,.1032;-2.8526,2.3099,-.3705;-2.8526,-2.3098,-.371;-4.4015,.0001,-.6019;1.2916,2.0008,.1739;3.7442,1.3889,-.4989;3.7444,-1.3888,-.4988;1.2918,-2.0008,.1744;-.5728,-.0002,2.047; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 11 14 12 11 12 14 12 12 14 1 1 1 1 1 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 3 2 0 3 0 2 0 0 2 1 1 1 1 1 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_H_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 2 6 12 3 4 7 19 5 6 13 14 8 11 9 15 10 16 11 17 18 1.2856 1.5699 1.109 1.5123 1.5123 1.6087 1.2391 1.2856 1.5699 1.109 1.2116 1.3363 1.3363 1.3812 1.0165 1.3603 1.0851 1.3812 1.0851 1.0165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 6 1 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 1 1 1 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 3 4 7 19 7 19 19 5 6 13 13 5 14 14 8 11 11 9 15 15 10 16 16 11 17 17 10 18 18 121.5637 117.4112 121.01 118.2383 122.081 106.9684 107.4302 106.9686 107.4306 104.715 118.2382 121.5637 117.4111 121.0099 115.6766 122.1415 122.1415 127.1584 127.1589 105.673 110.9863 119.9438 129.0117 106.1769 123.0421 130.7807 106.177 130.7807 123.0421 110.9863 119.9438 129.0116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 12 2 2 12 12 1 1 1 2 7 19 2 2 4 4 19 19 3 3 4 4 13 13 3 3 11 11 3 3 8 8 7 7 15 15 8 8 16 16 9 9 17 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 6 6 6 6 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 3 3 5 14 5 14 4 7 19 5 5 5 8 11 8 11 8 11 6 13 1 14 1 14 9 15 9 15 10 18 10 18 10 16 10 16 11 17 11 17 7 18 7 18 -2.8943 178.5085 -9.2539 173.0141 169.293 -8.439 16.2885 139.7508 -108.2773 -16.2889 -139.7511 108.2766 24.4622 -156.8383 156.8132 -24.4873 -89.362 89.3375 2.8952 -178.5107 9.2535 -173.0145 -169.2904 8.4416 178.7056 -3.824 -0.2179 177.2525 -178.7087 3.823 0.2148 -177.2535 0.1401 179.996 -177.0386 2.8173 -0.0047 179.8417 -179.8452 0.0013 -0.132 177.0444 -179.9934 -2.8169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00265 0.00458 0.00807 0.00974 0.01006 0.01082 0.01334 0.01505 0.02095 0.02836 0.02932 0.03506 0.04015 0.04590 0.04786 0.05727 0.06041 0.06283 0.08061 0.09540 0.10497 0.10808 0.11523 0.11741 0.13147 0.14849 0.16292 0.16926 0.17810 0.19918 0.20362 0.23029 0.23775 0.24109 0.24246 0.25657 0.27447 0.27694 0.31759 0.32077 0.36693 0.38457 0.38569 0.43312 0.46001 0.46977 0.47531 0.49455 0.60877 0.63074 0.71872 Angle between quadratic step and forces= 55.85 degrees. 1 2 0.00020806 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.42950 2.96673 2.09573 2.85780 2.85780 3.04002 2.34159 2.42950 2.96673 2.09573 2.28958 2.52531 2.52530 2.61005 1.92097 2.57056 2.05056 2.61005 2.05056 1.92097 2.12169 2.04921 2.11202 2.06365 2.13071 1.86695 1.87501 1.86695 1.87502 1.82762 2.06365 2.12169 2.04921 2.11202 2.01894 2.13177 2.13177 2.21933 2.21934 1.84434 1.93708 2.09341 2.25168 1.85314 2.14749 2.28255 1.85314 2.28255 2.14749 1.93708 2.09341 2.25168 -0.05052 3.11556 -0.16151 3.01967 2.95472 -0.14729 0.28429 2.43911 -1.88980 -0.28430 -2.43912 1.88978 0.42695 -2.73735 2.73691 -0.42738 -1.55966 1.55923 0.05053 -3.11560 0.16150 -3.01967 -2.95467 0.14733 3.11900 -0.06674 -0.00380 3.09364 -3.11906 0.06672 0.00375 -3.09366 0.00245 3.14152 -3.08991 0.04917 -0.00008 3.13883 -3.13889 0.00002 -0.00230 3.09001 -3.14148 -0.04916 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00002 -0.00012 -0.00012 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00001 -0.00005 -0.00004 0.00000 0.00005 0.00002 0.00005 0.00001 -0.00018 -0.00004 0.00005 -0.00000 -0.00005 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00001 -0.00019 0.00023 0.00029 0.00047 -0.00015 0.00004 0.00007 0.00019 0.00002 -0.00006 -0.00018 -0.00001 0.00020 0.00015 0.00028 0.00023 0.00024 0.00019 0.00017 -0.00019 -0.00028 -0.00046 0.00010 -0.00009 -0.00029 0.00004 -0.00025 0.00008 0.00035 -0.00002 0.00030 -0.00006 0.00010 0.00001 -0.00027 -0.00036 0.00008 -0.00012 0.00019 -0.00002 -0.00024 0.00017 -0.00006 0.00035 0.00000 -0.00005 0.00002 0.00001 0.00002 -0.00012 -0.00012 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00001 -0.00005 -0.00004 0.00000 0.00005 0.00002 0.00005 0.00001 -0.00018 -0.00004 0.00005 -0.00000 -0.00005 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00001 -0.00019 0.00023 0.00029 0.00047 -0.00015 0.00004 0.00007 0.00019 0.00002 -0.00006 -0.00018 -0.00001 0.00020 0.00015 0.00028 0.00023 0.00024 0.00019 0.00017 -0.00019 -0.00028 -0.00046 0.00010 -0.00009 -0.00029 0.00004 -0.00025 0.00008 0.00035 -0.00002 0.00030 -0.00006 0.00010 0.00001 -0.00027 -0.00036 0.00008 -0.00012 0.00019 -0.00002 -0.00024 0.00017 -0.00006 0.00035 2.42950 2.96667 2.09575 2.85781 2.85781 3.03989 2.34147 2.42950 2.96667 2.09575 2.28957 2.52532 2.52532 2.61006 1.92097 2.57055 2.05056 2.61007 2.05056 1.92097 2.12174 2.04921 2.11197 2.06361 2.13072 1.86700 1.87503 1.86701 1.87503 1.82744 2.06361 2.12174 2.04921 2.11197 2.01893 2.13177 2.13177 2.21933 2.21933 1.84436 1.93706 2.09346 2.25166 1.85315 2.14748 2.28256 1.85315 2.28256 2.14748 1.93706 2.09346 2.25166 -0.05070 3.11579 -0.16123 3.02014 2.95457 -0.14725 0.28436 2.43930 -1.88977 -0.28435 -2.43930 1.88977 0.42715 -2.73719 2.73718 -0.42716 -1.55942 1.55942 0.05070 -3.11579 0.16123 -3.02013 -2.95458 0.14725 3.11871 -0.06670 -0.00405 3.09372 -3.11871 0.06670 0.00405 -3.09372 0.00255 3.14153 -3.09017 0.04881 0.00000 3.13871 -3.13871 -0.00000 -0.00255 3.09017 -3.14153 -0.04881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.000780 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.534986e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 2 6 12 3 4 7 19 5 6 13 14 8 11 9 15 10 16 11 17 18 1.2856 1.5699 1.109 1.5123 1.5123 1.6087 1.2391 1.2856 1.5699 1.109 1.2116 1.3363 1.3363 1.3812 1.0165 1.3603 1.0851 1.3812 1.0851 1.0165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 6 1 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 1 1 1 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 12 12 3 4 7 19 7 19 19 5 6 13 13 5 14 14 8 11 11 9 15 15 10 16 16 11 17 17 10 18 18 121.5637 117.4112 121.01 118.2383 122.081 106.9684 107.4302 106.9686 107.4306 104.715 118.2382 121.5637 117.4111 121.0099 115.6766 122.1415 122.1415 127.1584 127.1589 105.673 110.9863 119.9438 129.0117 106.1769 123.0421 130.7807 106.177 130.7807 123.0421 110.9863 119.9438 129.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 12 2 2 12 12 1 1 1 2 7 19 2 2 4 4 19 19 3 3 4 4 13 13 3 3 11 11 3 3 8 8 7 7 15 15 8 8 16 16 9 9 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 6 6 6 6 3 3 3 4 4 4 7 7 7 7 7 7 5 5 6 6 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0.0|-DE/DX = 0.0|-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 205 A 194 A 194 331 205 38 38 536.0694111598 19 19 19 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 -0.0099448739 0.000000 1.285635 0.000000 2.404090 1.512282 0.000000 2.947375 2.646377 1.512280 0.000000 2.658035 2.947375 2.404088 1.285635 0.000000 1.569923 2.496099 2.823736 2.496100 1.569924 0.000000 3.608190 2.508973 1.608707 2.508974 3.608193 4.186117 0.000000 4.115569 2.930158 2.640216 3.771254 4.753872 5.044071 1.336334 0.000000 5.418604 4.277935 3.803630 4.679814 5.742569 6.226514 2.239534 1.381179 0.000000 5.742615 4.679834 3.803633 4.277984 5.418682 6.226585 2.239534 2.192009 1.360281 0.000000 4.754007 3.771326 2.640220 2.930266 4.115743 5.044247 1.336333 2.129888 2.192010 1.381180 0.000000 1.109014 2.048305 3.416927 4.052286 3.675492 2.342759 4.468720 4.726303 6.033702 6.533798 5.672665 0.000000 3.675489 4.052284 3.416926 2.048305 1.109014 2.342759 4.468715 5.672510 6.533736 6.033780 4.726487 4.619698 0.000000 2.440597 3.580623 4.028447 3.580624 2.440597 1.211595 5.390723 6.216183 7.396320 7.396401 6.216377 2.790661 2.790664 0.000000 3.781425 2.612841 2.844763 4.173327 4.993553 4.968324 2.043344 1.016535 2.169931 3.186204 3.091328 4.191228 6.004371 6.084053 0.000000 6.178999 5.045463 4.770631 5.727823 6.750090 7.117814 3.265508 2.172443 1.085111 2.226219 3.261274 6.662053 7.564102 8.263902 2.615805 0.000000 6.750182 5.727864 4.770635 5.045541 6.179132 7.117946 3.265508 3.261273 2.226219 1.085111 2.172443 7.564217 6.662199 8.264056 4.237695 2.777797 0.000000 4.993813 4.173464 2.844772 2.613051 3.781768 4.968666 2.043344 3.091328 3.186206 2.169931 1.016535 6.004658 4.191613 6.084432 4.001602 4.237698 2.615804 0.000000 3.119151 2.223741 1.239115 2.223747 3.119151 3.534836 2.266280 3.162043 4.274425 4.274366 3.161875 4.047038 4.047051 4.655715 3.314860 5.200784 5.200680 3.314554 0.000000 C5H8B2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.3953,1.329,-.2278;-1.2073,1.3232,.2635;-.6208,-.0001,.7018;-1.2073,-1.3232,.2633;-2.3953,-1.329,-.228;-3.2041,0,-.4385;.9244,0,.2541;1.7029,1.0649,.0409;2.9837,.6802,-.3043;2.9838,-.6801,-.3042;1.7031,-1.0649,.0412;-2.8217,2.3099,-.5212;-2.8216,-2.3098,-.5216;-4.3657,0,-.7829;1.3111,2.0008,.1042;3.7764,1.389,-.5205;3.7766,-1.3888,-.5202;1.3114,-2.0008,.1047;-.5896,-.0002,1.9405; 2.8666726 0.7345931 0.6120777 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= 205 205 205 205 205 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -463.559898639242 -463.559898639 1 4.587340763607e+02 -2.148227725572e+03 6.898742842867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572774784 LenY= 1572732318 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5712 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=373901956. 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= 18915 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.88D-15 1.67D-09 XBig12= 6.39D+01 3.04D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.88D-15 1.67D-09 XBig12= 8.09D+00 9.11D-01. 57 vectors produced by pass 2 Test12= 9.88D-15 1.67D-09 XBig12= 2.54D-01 1.35D-01. 57 vectors produced by pass 3 Test12= 9.88D-15 1.67D-09 XBig12= 2.57D-03 1.14D-02. 57 vectors produced by pass 4 Test12= 9.88D-15 1.67D-09 XBig12= 2.11D-05 6.97D-04. 57 vectors produced by pass 5 Test12= 9.88D-15 1.67D-09 XBig12= 1.22D-07 4.88D-05. 54 vectors produced by pass 6 Test12= 9.88D-15 1.67D-09 XBig12= 6.05D-10 2.67D-06. 22 vectors produced by pass 7 Test12= 9.88D-15 1.67D-09 XBig12= 2.85D-12 1.91D-07. 3 vectors produced by pass 8 Test12= 9.88D-15 1.67D-09 XBig12= 1.40D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 421 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.327 -0.001 96.065 9.876 -0.002 65.221 137.628 -0.002 112.179 12.325 -0.003 80.112 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT588S Wed Oct 2 16:34:19 2024 -14.53656 -14.53654 -14.39857 -14.39852 -10.38107 -10.37395 -10.37332 -10.28725 -10.28724 -6.83427 -6.80176 -1.17401 -1.03277 -0.96136 -0.92338 -0.89493 -0.77808 -0.75014 -0.71196 -0.66447 -0.63476 -0.61239 -0.59494 -0.58297 -0.57010 -0.56087 -0.53431 -0.48676 -0.46069 -0.44190 -0.43970 -0.43717 -0.40887 -0.36562 -0.36318 -0.32714 -0.31589 -0.25876 0.00234 0.06687 0.06998 0.09456 0.11904 0.15731 0.16422 0.17704 0.18836 0.20534 0.21124 0.23533 0.24249 0.26342 0.26515 0.28690 0.29346 0.30421 0.31504 0.34029 0.34679 0.38945 0.39644 0.39807 0.42346 0.43722 0.44191 0.45159 0.50043 0.51395 0.51534 0.51566 0.53426 0.54652 0.55736 0.57530 0.60589 0.61237 0.62794 0.63486 0.67451 0.68475 0.68992 0.71019 0.73256 0.73461 0.73652 0.74895 0.77748 0.78261 0.78823 0.80130 0.80854 0.81491 0.83659 0.83711 0.85934 0.86494 0.88853 0.91034 0.95631 0.98770 1.01699 1.03367 1.03480 1.07907 1.08566 1.09663 1.10814 1.16823 1.16855 1.18638 1.23441 1.24026 1.24772 1.25467 1.26452 1.30485 1.34820 1.35446 1.38269 1.38690 1.44532 1.46529 1.49427 1.50827 1.52554 1.54713 1.55967 1.59594 1.64931 1.65120 1.66799 1.73043 1.73347 1.76991 1.77670 1.83046 1.83384 1.85628 1.86451 1.86654 1.88775 1.90575 1.90826 1.92749 1.94565 1.99273 1.99761 2.02866 2.04449 2.06269 2.06450 2.09329 2.10272 2.12431 2.19291 2.19753 2.20254 2.26469 2.26646 2.30933 2.33498 2.36439 2.41480 2.43017 2.50133 2.51189 2.53988 2.54671 2.56527 2.63384 2.63671 2.65303 2.70369 2.72621 2.73675 2.77072 2.80981 2.82319 2.85567 2.87168 2.91228 2.93679 2.96643 2.98051 3.04562 3.10354 3.17258 3.18113 3.25407 3.30563 3.43781 3.50093 3.60632 3.69424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N B N C B C N C C N H H H H H H H H -0.042877 -0.160461 -0.132233 -0.160448 -0.042883 0.044474 0.218320 -0.119379 0.043621 0.043622 -0.119376 0.011558 0.011559 -0.032045 0.182760 0.069016 0.069016 0.182767 -0.067011 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C N B N C B C N C C N -0.031319 -0.160461 -0.199245 -0.160448 -0.031324 0.012429 0.218320 0.063381 0.112637 0.112638 0.063391 0.00000 2.70155436e+00 4.82484360e-05 -6.79516052e-01 1.43326899e+02 -1.28347467e-03 9.60649050e+01 9.87635705e+00 -1.52703221e-03 6.52206011e+01 -9.5666 0.0005 0.0005 0.0008 4.7624 18.2921 58.1666 70.9847 102.6882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9771 70.9826 102.6795 148.7215 256.4602 307.7313 351.7122 419.8540 477.3449 555.6482 620.0857 635.0605 710.0010 739.1109 752.3754 773.3963 820.9666 830.0023 864.1804 870.2980 880.6239 883.9784 905.2401 940.3579 951.0138 963.8088 1000.7052 1057.6775 1068.3534 1111.9496 1131.8816 1159.1221 1256.5798 1278.5411 1299.1073 1394.2453 1401.2345 1443.8869 1526.8857 1582.1848 1656.9804 1670.4287 1681.8533 2379.9467 2594.9946 3006.7434 3010.6796 3307.2392 3326.8842 3640.7000 3645.9002 4.0127 4.2022 4.4559 2.7451 4.2302 4.3911 5.1637 6.5112 7.6101 4.7480 3.3003 3.5177 1.8603 1.2370 1.1725 1.1164 3.8988 3.1698 3.4415 1.2721 3.0907 1.3490 1.2845 5.6336 1.3591 2.1482 1.6947 1.6860 1.4293 2.5928 1.6930 1.7871 2.6497 3.5044 1.3654 1.4377 1.2911 2.9914 6.2654 6.4322 3.8554 11.5252 10.4128 1.0832 1.0973 1.0871 1.0873 1.0933 1.1125 1.0815 1.0852 0.0079 0.0125 0.0277 0.0358 0.1639 0.2450 0.3763 0.6763 1.0217 0.8637 0.7477 0.8359 0.5525 0.3981 0.3910 0.3934 1.5482 1.2866 1.5143 0.5677 1.4122 0.6211 0.6202 2.9351 0.7242 1.1758 0.9999 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AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.4206,1.3291,-.0855;-1.2232,1.3232,.3824;-.6282,-.0001,.8091;-1.2232,-1.3232,.3822;-2.4207,-1.329,-.0858;-3.2333,.0001,-.2804;.9079,0,.3313;1.6821,1.0649,.1029;2.9559,.6802,-.2673;2.956,-.6801,-.2673;1.6823,-1.0649,.1032;-2.8526,2.3099,-.3705;-2.8526,-2.3098,-.371;-4.4015,.0001,-.6019;1.2916,2.0008,.1739;3.7442,1.3889,-.4989;3.7444,-1.3888,-.4987;1.2918,-2.0008,.1744;-.5728,-.0002,2.047; Gaussian 16 2-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 51 C1[X(C5H8B2N4)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.4206,1.3291,-.0855;-1.2232,1.3232,.3824;-.6282,-.0001,.8091;-1.2232,-1.3232,.3822;-2.4207,-1.329,-.0858;-3.2333,.0001,-.2804;.9079,0,.3313;1.6821,1.0649,.1029;2.9559,.6802,-.2673;2.956,-.6801,-.2673;1.6823,-1.0649,.1032;-2.8526,2.3099,-.3705;-2.8526,-2.3098,-.371;-4.4015,.0001,-.6019;1.2916,2.0008,.1739;3.7442,1.3889,-.4989;3.7444,-1.3888,-.4988;1.2918,-2.0008,.1744;-.5728,-.0002,2.047; chk=15_H_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 14 11 14 12 11 12 14 12 12 14 1 1 1 1 1 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 3 2 0 3 0 2 0 0 2 1 1 1 1 1 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_H_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 516 A 453 A 453 697 516 38 38 536.0694111598 19 19 19 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 -0.0099448739 0.000000 1.285635 0.000000 2.404090 1.512282 0.000000 2.947375 2.646377 1.512280 0.000000 2.658035 2.947375 2.404088 1.285635 0.000000 1.569923 2.496099 2.823736 2.496100 1.569924 0.000000 3.608190 2.508973 1.608707 2.508974 3.608193 4.186117 0.000000 4.115569 2.930158 2.640216 3.771254 4.753872 5.044071 1.336334 0.000000 5.418604 4.277935 3.803630 4.679814 5.742569 6.226514 2.239534 1.381179 0.000000 5.742615 4.679834 3.803633 4.277984 5.418682 6.226585 2.239534 2.192009 1.360281 0.000000 4.754007 3.771326 2.640220 2.930266 4.115743 5.044247 1.336333 2.129888 2.192010 1.381180 0.000000 1.109014 2.048305 3.416927 4.052286 3.675492 2.342759 4.468720 4.726303 6.033702 6.533798 5.672665 0.000000 3.675489 4.052284 3.416926 2.048305 1.109014 2.342759 4.468715 5.672510 6.533736 6.033780 4.726487 4.619698 0.000000 2.440597 3.580623 4.028447 3.580624 2.440597 1.211595 5.390723 6.216183 7.396320 7.396401 6.216377 2.790661 2.790664 0.000000 3.781425 2.612841 2.844763 4.173327 4.993553 4.968324 2.043344 1.016535 2.169931 3.186204 3.091328 4.191228 6.004371 6.084053 0.000000 6.178999 5.045463 4.770631 5.727823 6.750090 7.117814 3.265508 2.172443 1.085111 2.226219 3.261274 6.662053 7.564102 8.263902 2.615805 0.000000 6.750182 5.727864 4.770635 5.045541 6.179132 7.117946 3.265508 3.261273 2.226219 1.085111 2.172443 7.564217 6.662199 8.264056 4.237695 2.777797 0.000000 4.993813 4.173464 2.844772 2.613051 3.781768 4.968666 2.043344 3.091328 3.186206 2.169931 1.016535 6.004658 4.191613 6.084432 4.001602 4.237698 2.615804 0.000000 3.119151 2.223741 1.239115 2.223747 3.119151 3.534836 2.266280 3.162043 4.274425 4.274366 3.161875 4.047038 4.047051 4.655715 3.314860 5.200784 5.200680 3.314554 0.000000 C5H8B2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.7023 AuxInfo=1/0/N:9,10,1,5,7,6,3,8,11,2,4/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2/rA:19nC3N2B4N2C3BC3NC3C3NHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s5;s6;s8;s9;s10;s11;s3;/rC:-2.3953,1.329,-.2278;-1.2073,1.3232,.2635;-.6208,-.0001,.7018;-1.2073,-1.3232,.2633;-2.3953,-1.329,-.228;-3.2041,0,-.4385;.9244,0,.2541;1.7029,1.0649,.0409;2.9837,.6802,-.3043;2.9838,-.6801,-.3042;1.7031,-1.0649,.0412;-2.8217,2.3099,-.5212;-2.8216,-2.3098,-.5216;-4.3657,0,-.7829;1.3111,2.0008,.1042;3.7764,1.389,-.5205;3.7766,-1.3888,-.5202;1.3114,-2.0008,.1047;-.5896,-.0002,1.9405; 2.8666726 0.7345931 0.6120777 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= 514 514 514 514 514 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -463.816037733573 -463.936917569263 -0.120879835690 -464.062323022083 -0.125405452820 -464.062521177486 -0.000198155404 -464.062556540442 -0.000035362956 -464.062561819125 -0.000005278683 -464.062562376008 -0.000000556884 -464.062562529147 -0.000000153139 -464.062562545585 -0.000000016437 -464.062562546745 -0.000000001160 -464.062562546853 -0.000000000108 -464.062562546890 -0.000000000037 -464.062562547 12 4.616186307995e+02 -2.152024410179e+03 6.902837505471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572320386 LenY= 1572053614 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. PT1031.700S Wed Oct 2 16:35:48 2024 -14.52417 -14.52415 -14.39321 -14.39321 -10.37034 -10.36091 -10.36017 -10.27810 -10.27810 -6.82745 -6.79406 -1.17922 -1.04115 -0.97378 -0.93683 -0.90039 -0.78018 -0.75187 -0.71836 -0.66985 -0.64514 -0.60955 -0.60030 -0.58207 -0.56933 -0.55847 -0.53773 -0.48973 -0.46403 -0.44945 -0.44367 -0.43611 -0.41206 -0.36929 -0.36359 -0.33082 -0.32209 -0.26425 -0.00382 0.06094 0.06299 0.08487 0.09699 0.12283 0.12690 0.13958 0.14852 0.15492 0.15723 0.16535 0.17453 0.18428 0.20278 0.21370 0.21592 0.23065 0.23686 0.23888 0.25039 0.26107 0.27033 0.28522 0.29540 0.30216 0.31331 0.31450 0.33934 0.34300 0.35222 0.35447 0.36266 0.38177 0.40231 0.40416 0.41401 0.41654 0.42734 0.43797 0.44548 0.45224 0.46036 0.46106 0.46601 0.47737 0.47943 0.48387 0.48829 0.49613 0.51204 0.52043 0.52402 0.53309 0.54639 0.55401 0.57640 0.58164 0.59635 0.59831 0.60714 0.61375 0.61567 0.63777 0.64016 0.65254 0.67341 0.68551 0.68833 0.69633 0.70603 0.71812 0.73058 0.73227 0.73721 0.74728 0.75756 0.78731 0.78736 0.80122 0.80567 0.81429 0.82411 0.84052 0.85386 0.85421 0.86539 0.89460 0.89748 0.91726 0.94861 0.94951 0.96411 0.98043 1.00465 1.01067 1.01293 1.04173 1.04561 1.05918 1.06793 1.08231 1.08538 1.08763 1.09650 1.09953 1.12691 1.14222 1.15467 1.17082 1.17655 1.17762 1.20548 1.22030 1.22449 1.23651 1.25200 1.26555 1.26787 1.30505 1.30627 1.32682 1.33964 1.35259 1.37501 1.37791 1.38297 1.38902 1.40079 1.42942 1.43265 1.44933 1.47481 1.48772 1.49600 1.50041 1.52548 1.52874 1.54610 1.56353 1.57949 1.58262 1.60311 1.61892 1.63109 1.63828 1.63887 1.64394 1.66888 1.67948 1.68204 1.69232 1.71432 1.73412 1.73971 1.76597 1.77881 1.78446 1.80506 1.80911 1.83111 1.83505 1.84168 1.88921 1.89069 1.89549 1.92094 1.93617 1.95366 1.97238 1.97855 2.02370 2.03399 2.05169 2.05176 2.09203 2.09925 2.11501 2.12553 2.13539 2.17746 2.19610 2.20611 2.22268 2.24984 2.26614 2.28192 2.29728 2.30678 2.31700 2.32296 2.34682 2.34849 2.38023 2.39586 2.42095 2.43713 2.44396 2.45419 2.48424 2.49395 2.50620 2.52366 2.57759 2.58501 2.59478 2.60146 2.63557 2.64208 2.66885 2.67967 2.68180 2.69527 2.73364 2.73665 2.75979 2.77314 2.79593 2.85639 2.87811 2.88565 2.93746 2.94712 2.96360 2.96459 2.99437 2.99794 3.03188 3.03744 3.05270 3.06152 3.08849 3.09746 3.09969 3.10623 3.12887 3.14882 3.15944 3.18316 3.18371 3.19993 3.20086 3.20896 3.22052 3.25619 3.27038 3.27443 3.27924 3.30185 3.32978 3.33053 3.35073 3.35417 3.35962 3.38456 3.40528 3.42728 3.43196 3.44714 3.44861 3.46672 3.49499 3.49774 3.51706 3.51974 3.53831 3.54846 3.54968 3.55576 3.58242 3.59730 3.60803 3.62022 3.63128 3.64573 3.65043 3.67818 3.67848 3.69741 3.74092 3.74315 3.75473 3.75879 3.76831 3.79546 3.82333 3.82503 3.83479 3.84571 3.85914 3.86394 3.87820 3.88185 3.89099 3.93415 3.95117 3.95338 3.96225 3.97270 3.98971 3.99029 3.99907 4.00626 4.03064 4.06084 4.06460 4.07476 4.12764 4.14724 4.15292 4.19118 4.19439 4.22365 4.23353 4.26057 4.27414 4.29625 4.30402 4.31339 4.33697 4.36483 4.38968 4.39681 4.39968 4.42479 4.42957 4.45270 4.47903 4.48657 4.53187 4.53838 4.55337 4.57986 4.60123 4.63573 4.66109 4.68124 4.71835 4.73879 4.76327 4.77691 4.79257 4.80600 4.82394 4.82606 4.84264 4.85699 4.86683 4.88512 4.91417 4.91877 4.92155 4.97257 4.97439 4.98862 5.01987 5.03450 5.04490 5.07027 5.08735 5.12223 5.12462 5.12891 5.14314 5.17638 5.18400 5.24949 5.25802 5.32182 5.32738 5.33590 5.36561 5.37768 5.42487 5.43739 5.43810 5.45253 5.47036 5.48500 5.51643 5.52570 5.54721 5.56732 5.62236 5.62413 5.68166 5.68520 5.72430 5.72924 5.74271 5.78259 5.79926 5.80156 5.83886 5.86365 5.94568 6.02997 6.24521 6.28804 6.32596 6.51312 6.73177 6.86944 7.00382 15.66158 16.10172 22.97516 23.29107 23.42537 23.49596 23.62561 32.58018 32.58558 32.98811 33.01406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C N B N C B C N C C N H H H H H H H H -0.062177 -0.340697 0.136978 -0.340661 -0.062190 -0.030608 0.184951 -0.100951 -0.067823 -0.067819 -0.100952 0.081742 0.081742 0.038724 0.177999 0.160504 0.160504 0.178001 -0.027266 -0.00000 6.6191 0.0001 -1.7143 6.8375 -54.0443 -60.9309 -68.2651 -0.0008 -1.1945 -0.0022 7.0358 0.1492 -7.1850 -0.0008 -1.1945 -0.0022 86.6211 0.0015 -4.1326 34.9610 -0.0021 -6.2981 6.4449 -0.0005 -5.7763 -0.0029 -1867.7090 -466.5118 -153.1722 -0.0067 -69.6747 -0.0051 -0.0107 -0.6121 -0.0014 -350.0228 -361.8552 -111.7192 -0.0058 0.0050 0.0016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-10-02T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-464.0625625 RMSD=5.837e-09 Dipole=2.5904349,0.0000279,-0.7253265 Quadrupole=5.1921326,0.1109012,-5.3030338,-0.0006674,-1.0943357,-0.0015395 PG=C01 [X(C5H8B2N4)] 0 -2.4206317639 1.3290635736 -0.0855472426 0 -1.2232147434 1.3231781622 0.3824434138 0 -0.6282435267 -0.000057476 0.8091194578 0 -1.2232423211 -1.3231986201 0.3821937598 0 -2.420662601 -1.328971266 -0.0857901116 0 -3.233339938 0.000073552 -0.2803552671 0 0.9078544831 -0.0000263856 0.3312684613 0 1.6821265969 1.0649387217 0.1029247393 0 2.9559065069 0.680170116 -0.2673379907 0 2.9559685743 -0.6801109898 -0.2672513071 0 1.6822540644 -1.0649494455 0.1031660626 0 -2.8526040924 2.3099283568 -0.370530505 0 -2.8526414205 -2.3097692499 -0.3709933601 0 -4.4014784731 0.0001167352 -0.6019385113 0 1.2916005511 2.0007796894 0.1738842009 0 3.7442324113 1.3889492086 -0.4989440271 0 3.7443640464 -1.3888478618 -0.4987496086 0 1.291844782 -2.0008219496 0.1743524878 0 -0.5727922066 -0.000169513 2.0469935478