Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 62 62 261 (5D, 7F) def2SVP 57 57 C1[X(C9H5BIN5)] C1[X(C9H5BIN5)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 315.84527 0 1 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:.0097,1.7735,-1.3048;1.2201,2.3844,-1.5796;2.1475,2.5412,-.5498;1.8319,2.0842,.7249;.6052,1.4744,.9339;-.2773,1.3333,-.0675;3.1132,3.0121,-.7429;-.7766,1.6224,-2.0462;1.4289,2.7305,-2.5919;2.5341,2.1729,1.5531;.2757,1.0876,1.8992;-3.6362,1.5898,.2001;-3.2106,1.2765,1.6132;-1.6635,.6273,.1993;-1.4456,-1.5622,-.3702;-2.0515,.7488,1.6638;-2.7495,1.2636,-.6552;-4.9748,2.2574,-.166;-4.0638,1.5878,2.8569;-5.9715,2.7545,-.4386;-4.6991,1.8196,3.7828; /usr/local/CompChem/Gaussian/g16/g16 Output=2_I.log chk=2_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 2 2 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 18 19 2 6 8 3 9 4 7 5 10 6 11 14 13 17 18 16 19 15 16 17 20 21 1.3833 1.3442 1.0913 1.3948 1.09 1.3905 1.0916 1.3858 1.0893 1.3422 1.0909 1.5783 1.5088 1.2744 1.54 1.2745 1.54 2.2728 1.5199 1.5213 1.1466 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 16 6 6 6 15 15 16 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 16 17 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 17 18 18 16 19 19 15 16 17 16 17 17 14 14 120.9498 123.825 115.2209 118.9985 119.4935 121.508 119.2747 120.4065 120.3177 118.9321 121.5942 119.457 121.0502 123.8342 115.1125 120.792 119.3146 119.8892 112.2804 123.9127 123.7926 112.3139 123.9231 123.7487 107.7184 110.5679 110.1777 110.0538 109.3077 108.9982 103.1214 103.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 12 13 12 13 18 19 18 19 20 21 20 21 21 20 21 20 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 17 17 18 18 13 18 12 19 6 15 17 6 15 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 17 17 16 16 16 16 16 17 17 17 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 16 17 15 16 17 16 19 16 19 14 14 14 14 13 13 13 12 12 12 -0.0515 179.8685 179.1641 -0.916 -0.0683 -179.3184 -179.348 1.4019 -0.1761 179.4633 179.9056 -0.455 0.5113 179.013 -179.1285 -0.6268 -0.6409 -179.9729 -179.1752 1.4928 0.4208 179.6666 179.808 -0.9462 84.1527 -155.5576 -35.0048 -95.1042 25.1855 145.7382 -0.0328 178.6323 -178.703 -0.0379 2.575 -178.7529 -2.5318 178.8003 125.3145 -115.8031 4.0606 -125.5718 116.244 -4.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 278 A 261 A 477 278 1116.2545215279 21 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 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.01186 0.01354 0.01535 0.01656 0.02163 0.02204 0.02235 0.02251 0.02302 0.02332 0.02362 0.02371 0.03399 0.04975 0.05044 0.05045 0.05940 0.08416 0.09199 0.10935 0.14371 0.15644 0.16000 0.16001 0.16005 0.16083 0.17219 0.19106 0.22000 0.22004 0.23502 0.24209 0.24972 0.24988 0.25385 0.26296 0.27022 0.28517 0.29098 0.30185 0.32366 0.34634 0.34669 0.34723 0.34817 0.34891 0.43532 0.44100 0.46276 0.48322 0.53751 0.54187 0.69460 0.74666 1.36906 1.36980 -5.55846689e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.61668 2.54078 2.06225 2.63361 2.05971 2.63352 2.06307 2.61678 2.05970 2.54053 2.06226 2.97784 2.87337 2.40386 2.73323 2.40384 2.73320 4.24860 2.87813 2.87836 2.18455 2.18455 2.11046 2.15658 2.01613 2.07693 2.08476 2.12149 2.08174 2.10066 2.10079 2.07686 2.12164 2.08469 2.11057 2.15616 2.01644 2.10981 2.08667 2.08614 1.95189 2.15659 2.17425 1.95172 2.15670 2.17428 1.89323 1.92985 1.93026 1.91167 1.91147 1.88734 1.81436 1.81421 3.11923 3.11928 3.13272 3.15039 0.00042 -3.14126 3.13705 -0.00464 0.00172 -3.10383 -3.13528 0.04235 -0.00249 3.13962 3.13920 -0.00188 0.00247 -3.13908 -3.13964 0.00200 -0.00038 -3.13681 3.14117 0.00474 -0.00174 3.10382 3.13508 -0.04254 1.55372 -2.63290 -0.54286 -1.55233 0.54423 2.63428 0.00041 3.10975 -3.10984 -0.00050 0.05825 -3.11507 -0.05882 3.11541 2.20848 -1.98923 0.09280 -2.20797 1.98960 -0.09255 -0.00000 -0.00005 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00010 0.00002 -0.00006 0.00004 -0.00005 -0.00004 0.00006 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00005 0.00002 -0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00009 -0.00002 0.00007 0.00000 -0.00006 -0.00000 0.00004 0.00000 -0.00013 0.00002 -0.00013 -0.00002 0.00014 -0.00005 0.00013 -0.00003 -0.00052 -0.00012 0.00018 0.00001 0.00001 -0.00005 0.00000 0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00011 0.00008 0.00007 0.00013 -0.00017 0.00007 0.00017 -0.00020 0.00001 -0.00015 -0.00001 0.00007 -0.00012 0.00020 -0.00008 -0.00017 0.00013 0.00015 -0.00024 0.00026 -0.00006 -0.00002 -0.00003 0.00001 -0.00007 -0.00013 -0.00010 -0.00016 0.00015 0.00019 0.00011 0.00015 -0.00011 0.00011 -0.00015 0.00007 -0.00001 0.00004 -0.00023 -0.00018 0.00010 0.00016 0.00006 0.00011 -0.00022 -0.00022 -0.00007 -0.00028 -0.00028 -0.00013 -0.00036 0.00120 -0.00133 0.00024 -0.00025 0.00073 0.00075 -0.00084 -0.00086 -0.00090 -0.00089 0.00074 0.00081 0.00068 0.00002 -0.00016 0.00003 -0.00006 -0.00001 0.00007 0.00000 -0.00005 0.00000 0.00020 -0.00002 0.00010 -0.00031 -0.00013 -0.00006 -0.00009 -0.00008 0.00021 0.00028 -0.00016 -0.00000 -0.00000 0.00008 -0.00010 0.00002 -0.00004 -0.00003 0.00007 0.00001 0.00003 -0.00004 0.00003 -0.00007 0.00004 -0.00007 0.00018 -0.00011 -0.00001 -0.00011 0.00013 -0.00002 -0.00018 0.00019 0.00010 -0.00027 0.00019 -0.00033 0.00049 -0.00007 -0.00004 0.00015 -0.00019 -0.00002 0.00017 -0.00038 -0.00043 0.00024 -0.00012 0.00009 0.00009 -0.00011 -0.00010 0.00003 -0.00030 0.00021 -0.00012 -0.00016 -0.00018 -0.00016 -0.00019 0.00011 -0.00023 0.00014 -0.00020 0.00000 -0.00011 0.00034 0.00023 -0.00008 0.00025 0.00003 0.00035 0.00021 0.00024 0.00027 -0.00012 -0.00009 -0.00005 -0.00036 -0.00003 0.00014 0.00047 0.00009 -0.00042 0.00043 0.00010 -0.00030 -0.00043 -0.00039 -0.00026 0.00009 0.00017 -0.00002 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00000 -0.00003 -0.00033 0.00001 -0.00011 0.00004 -0.00011 -0.00030 0.00016 0.00002 0.00001 0.00001 0.00002 -0.00009 0.00007 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00014 -0.00009 0.00003 -0.00022 0.00021 0.00004 -0.00005 0.00002 0.00017 -0.00010 -0.00001 -0.00032 0.00034 -0.00007 0.00003 0.00003 0.00000 -0.00010 0.00000 -0.00024 -0.00028 0.00000 0.00014 0.00002 0.00007 -0.00013 -0.00009 -0.00003 -0.00043 0.00011 -0.00028 -0.00001 0.00001 -0.00005 -0.00003 0.00000 -0.00012 -0.00002 -0.00014 -0.00001 -0.00007 0.00011 0.00005 0.00003 0.00041 0.00008 0.00046 -0.00002 0.00002 0.00020 -0.00040 -0.00036 -0.00019 -0.00072 0.00117 -0.00119 0.00071 -0.00016 0.00031 0.00118 -0.00074 -0.00116 -0.00133 -0.00128 0.00047 0.00090 0.00085 2.61666 2.54072 2.06227 2.63362 2.05970 2.63354 2.06308 2.61677 2.05970 2.54060 2.06226 2.97781 2.87304 2.40388 2.73311 2.40388 2.73309 4.24830 2.87829 2.87839 2.18456 2.18456 2.11049 2.15649 2.01620 2.07690 2.08475 2.12153 2.08175 2.10067 2.10076 2.07687 2.12162 2.08470 2.11052 2.15630 2.01635 2.10984 2.08645 2.08635 1.95193 2.15654 2.17427 1.95188 2.15660 2.17427 1.89291 1.93019 1.93019 1.91170 1.91150 1.88734 1.81427 1.81421 3.11898 3.11901 3.13272 3.15053 0.00045 -3.14120 3.13691 -0.00473 0.00169 -3.10426 -3.13517 0.04207 -0.00250 3.13963 3.13914 -0.00191 0.00247 -3.13920 -3.13966 0.00186 -0.00039 -3.13687 3.14128 0.00479 -0.00172 3.10423 3.13516 -0.04208 1.55370 -2.63288 -0.54266 -1.55273 0.54387 2.63409 -0.00032 3.11092 -3.11103 0.00021 0.05809 -3.11476 -0.05765 3.11467 2.20732 -1.99056 0.09152 -2.20750 1.99050 -0.09170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000026 0.001438 0.000511 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.778146e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 18 19 2 6 8 3 9 4 7 5 10 6 11 14 13 17 18 16 19 15 16 17 20 21 1.3847 1.3445 1.0913 1.3936 1.09 1.3936 1.0917 1.3847 1.0899 1.3444 1.0913 1.5758 1.5205 1.2721 1.4464 1.2721 1.4463 2.2483 1.523 1.5232 1.156 1.156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 16 6 6 6 15 15 16 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 16 17 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 17 18 18 16 19 19 15 16 17 16 17 17 14 14 120.9206 123.5631 115.5157 118.9992 119.4481 121.5526 119.2747 120.359 120.3664 118.995 121.5613 119.4437 120.9268 123.539 115.5336 120.8834 119.5575 119.5272 111.8348 123.5635 124.5752 111.8251 123.5698 124.5771 108.4743 110.5723 110.5958 109.5307 109.5194 108.1364 103.9554 103.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 12 13 12 18 19 18 20 21 20 21 20 21 -1 -1 -2 178.7184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7216 179.4919 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 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 17 17 18 18 13 18 12 19 6 15 17 6 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 17 17 16 16 16 16 16 17 17 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 16 17 15 16 17 16 19 16 19 14 14 14 14 13 13 13 12 12 0.0242 -179.9811 179.7396 -0.2658 0.0986 -177.8365 -179.6386 2.4263 -0.1428 179.887 179.8627 -0.1075 0.1415 -179.8558 -179.8883 0.1144 -0.0216 -179.7257 179.9758 0.2716 -0.1 177.8358 179.6267 -2.4375 89.0213 -150.8543 -31.1034 -88.9421 31.1823 150.9331 0.0232 178.1753 -178.1807 -0.0286 3.3372 -178.4805 -3.3702 178.4998 126.5363 -113.9744 5.3169 -126.5076 113.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0145477263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:.0097,1.7735,-1.3048;1.22,2.3844,-1.5796;2.1475,2.5412,-.5498;1.8319,2.0842,.7249;.6052,1.4744,.9339;-.2773,1.3333,-.0675;3.1132,3.0121,-.7429;-.7766,1.6224,-2.0462;1.4289,2.7305,-2.5919;2.534,2.1729,1.5531;.2757,1.0876,1.8992;-3.6362,1.5898,.2001;-3.2106,1.2765,1.6132;-1.6635,.6273,.1993;-1.4456,-1.5622,-.3702;-2.0515,.7488,1.6638;-2.7495,1.2636,-.6552;-4.9748,2.2574,-.166;-4.0638,1.5878,2.8569;-5.9715,2.7545,-.4386;-4.6991,1.8196,3.7828; 0.000000 1.383341 0.000000 2.393684 1.394764 0.000000 2.745337 2.403237 1.390487 0.000000 2.335743 2.742971 2.391317 1.385824 0.000000 1.344234 2.373450 2.751643 2.375032 1.342195 0.000000 3.388409 2.162866 1.091554 2.158076 3.386220 3.843169 0.000000 1.091254 2.187488 3.410901 3.833675 3.288163 2.061048 4.331332 0.000000 2.141566 1.089966 2.173110 3.403153 3.832384 3.351914 2.516910 2.527809 0.000000 3.833958 3.403699 2.169605 1.089328 2.142875 3.351866 2.512258 4.921216 4.325860 0.000000 3.287385 3.830901 3.408010 2.189526 1.090884 2.057741 4.328519 4.118195 4.919218 2.529389 0.000000 3.948547 5.232760 5.909238 5.515469 4.305916 3.379277 6.961761 3.636465 5.894984 6.343690 4.294444 0.000000 4.374034 5.572451 5.915036 5.183467 3.880782 3.381155 6.968046 4.408526 6.428171 5.814434 3.503069 1.508774 0.000000 2.525006 3.816635 4.329921 3.823206 2.530606 1.578337 5.421411 2.611282 4.666527 4.673428 2.619558 2.194969 2.194087 0.000000 3.757446 4.913663 5.457194 5.023702 3.889326 3.136949 6.468832 3.660330 5.623645 5.786815 3.890261 3.880611 3.886771 2.272838 0.000000 3.756453 4.888519 5.073887 4.212537 2.849013 2.546910 6.130931 4.018981 5.843820 4.802818 2.363447 2.315401 1.274535 1.519886 3.137662 0.000000 2.880171 4.227087 5.062078 4.854675 3.717986 2.542048 6.118509 2.440478 4.833356 5.798209 3.963312 1.274381 2.314829 1.521313 3.125172 2.475860 0.000000 5.135792 6.355358 7.138328 6.867005 5.741001 4.788542 8.143574 4.643588 6.864066 7.703598 5.762091 1.540000 2.690857 3.708817 5.204456 3.764310 2.485707 0.000000 5.826469 6.945247 7.148122 6.289017 5.050776 4.791103 8.154553 5.903123 7.820757 6.750864 4.472018 2.690987 1.540000 3.707665 5.214527 2.485336 3.763897 3.227427 0.000000 6.122661 7.290863 8.122572 7.918109 6.839191 5.880542 9.093384 5.554471 7.707259 8.754938 6.875408 2.686600 3.743971 4.846659 6.254728 4.879461 3.556736 1.146600 3.982535 0.000000 6.932464 8.006957 8.134448 7.216340 6.030854 5.883377 9.106954 7.028661 8.889241 7.577291 5.369622 3.744134 2.686600 4.845419 6.266504 3.556242 4.879108 3.982600 1.146600 4.507042 0.000000 C9H5BIN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:1.8626,-1.2129,1.1721;3.0062,-1.9896,1.2204;3.526,-2.5024,.032;2.8813,-2.2239,-1.1681;1.7432,-1.4335,-1.1501;1.2545,-.9497,.0026;4.4322,-3.1108,.0424;1.3821,-.7838,2.053;3.4812,-2.1863,2.1815;3.2631,-2.5916,-2.1198;1.1754,-1.1657,-2.0423;-2.0162,-.5907,.7729;-2.0286,-.6195,-.7355;-.0392,-.0456,-.0095;.6341,2.125,-.0393;-.8882,-.3447,-1.2341;-.8676,-.2982,1.2412;-3.2421,-.9102,1.6485;-3.2683,-.9724,-1.5783;-4.1549,-1.148,2.3003;-4.1913,-1.2352,-2.2057; 0.4088885 0.2856742 0.2184632 -14.57383 -14.46542 -14.46511 -14.46284 -14.46227 -10.41680 -10.41672 -10.41656 -10.41592 -10.39373 -10.38041 -10.38021 -10.35560 -10.35512 -6.93697 -6.92987 -4.95656 -4.94592 -4.94528 -1.99069 -1.98758 -1.98700 -1.97793 -1.97792 -1.15026 -1.09205 -1.01648 -1.01291 -0.98926 -0.98040 -0.93829 -0.82858 -0.81021 -0.79731 -0.76884 -0.72629 -0.71945 -0.66688 -0.65540 -0.63653 -0.62083 -0.59491 -0.59202 -0.56907 -0.55555 -0.53489 -0.52143 -0.50510 -0.46834 -0.46811 -0.46397 -0.46239 -0.44904 -0.44501 -0.43530 -0.41889 -0.40035 -0.39794 -0.37999 -0.37928 -0.32853 -0.32407 -0.05603 -0.04273 -0.01582 0.03723 0.08610 0.09797 0.10295 0.11888 0.13936 0.14523 0.15601 0.15846 0.17681 0.18789 0.19577 0.20103 0.20897 0.21231 0.21947 0.25912 0.28489 0.28580 0.30348 0.30483 0.32123 0.33354 0.33522 0.36101 0.40237 0.41324 0.41655 0.42537 0.43597 0.45384 0.45914 0.47689 0.48108 0.49474 0.50024 0.50764 0.51648 0.51922 0.52045 0.52991 0.53502 0.55420 0.55495 0.55883 0.57156 0.57358 0.58921 0.59981 0.61643 0.62503 0.64577 0.65412 0.66691 0.66971 0.67773 0.69042 0.69492 0.70486 0.73425 0.74378 0.74728 0.75257 0.75368 0.75406 0.76124 0.77685 0.79020 0.80732 0.81344 0.81945 0.84008 0.87219 0.89712 0.90012 0.91709 0.92889 0.96838 0.98062 0.98256 0.98901 1.00303 1.01978 1.02314 1.02411 1.05852 1.08037 1.10246 1.11376 1.13255 1.13797 1.15667 1.19325 1.19824 1.20705 1.21650 1.25330 1.26471 1.27770 1.28925 1.32813 1.33236 1.33991 1.35971 1.37176 1.39555 1.40503 1.42364 1.43913 1.50973 1.52312 1.52716 1.55546 1.62586 1.66088 1.66664 1.67239 1.67614 1.68622 1.69341 1.71727 1.73350 1.75406 1.76281 1.77251 1.77352 1.79106 1.80657 1.83521 1.89448 1.91390 1.91601 1.93821 1.95374 1.96501 1.97552 1.99342 1.99511 1.99673 2.02921 2.04528 2.07124 2.10969 2.14372 2.15181 2.18596 2.20776 2.24266 2.31645 2.32500 2.33853 2.34168 2.34447 2.35068 2.36332 2.36903 2.42054 2.42521 2.44786 2.49263 2.54122 2.57007 2.59946 2.63542 2.65203 2.71397 2.71977 2.73992 2.74173 2.75005 2.78613 2.79972 2.81586 2.84911 2.90991 2.91772 2.94783 2.97905 3.02569 3.03419 3.07750 3.07793 3.08888 3.14807 3.16891 3.22335 3.27806 3.33484 3.44616 3.50451 3.63475 3.69760 18.84492 18.85680 19.11483 56.66851 1-A. 11.2536 -4.7153 0.0242 12.2015 -120.3701 -105.6891 -118.1508 -24.6893 1.0521 0.7472 -5.6334 9.0475 -3.4141 -24.6893 1.0521 0.7472 258.8804 90.8728 -3.1206 61.4835 23.8372 1.8033 89.8419 34.1835 -3.4556 1.6380 -4170.9851 -1663.9923 -1051.8101 -385.1051 17.3819 -35.0504 4.1936 11.9344 1.9092 -807.5206 -967.6273 -451.4462 -5.4140 -9.5466 -96.8227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:-.0223,1.8454,-1.2784;1.1971,2.435,-1.566;2.1603,2.5194,-.5623;1.8719,2.0124,.7033;.6339,1.4343,.9287;-.2824,1.3592,-.0521;3.13,2.9782,-.7653;-.8297,1.7438,-2.0054;1.3824,2.8214,-2.5682;2.5966,2.0608,1.516;.3287,1.0186,1.8904;-3.6659,1.572,.1878;-3.2392,1.3059,1.6228;-1.6613,.6489,.226;-1.4433,-1.5388,-.2444;-2.0659,.8182,1.6845;-2.7584,1.2495,-.6432;-4.9372,2.1603,-.1723;-4.0613,1.6147,2.772;-5.9553,2.6409,-.4347;-4.7326,1.8794,3.6751; 0.000000 1.384689 0.000000 2.393891 1.393649 0.000000 2.746414 2.404958 1.393600 0.000000 2.338964 2.746325 2.393842 1.384741 0.000000 1.344524 2.374537 2.751989 2.374539 1.344390 0.000000 3.388677 2.161506 1.091732 2.161540 3.388699 3.843720 0.000000 1.091297 2.186124 3.409486 3.835121 3.293495 2.064645 4.329101 0.000000 2.142277 1.089950 2.172553 3.405445 3.835708 3.352667 2.515814 2.524193 0.000000 3.835786 3.405500 2.172593 1.089944 2.142271 3.352594 2.516023 4.923464 4.328250 0.000000 3.293660 3.835057 3.409304 2.185931 1.091299 2.064729 4.328953 4.128633 4.923419 2.523784 0.000000 3.937094 5.241195 5.950236 5.579162 4.365379 3.398637 7.004979 3.589367 5.885747 6.420407 4.377496 0.000000 4.365352 5.578926 5.949957 5.240969 3.936909 3.398586 7.004674 4.377295 6.420284 5.885344 3.589469 1.520520 0.000000 2.526107 3.817374 4.327249 3.817105 2.525608 1.575807 5.418901 2.620978 4.668143 4.667638 2.620519 2.207295 2.207318 0.000000 3.813272 4.950747 5.436590 4.949714 3.811906 3.127804 6.449007 3.775294 5.691755 5.690072 3.773301 3.847551 3.847512 2.248264 0.000000 3.743063 4.881386 5.079740 4.230296 2.870569 2.547451 6.137139 4.000057 5.830059 4.828182 2.411850 2.316953 1.272056 1.523041 3.108672 0.000000 2.871413 4.231241 5.080659 4.882092 3.743402 2.547913 6.138096 2.412384 4.829350 5.830622 4.000402 1.272069 2.317094 1.523165 3.108559 2.466562 0.000000 5.047692 6.296671 7.117292 6.866767 5.725104 4.724715 8.130171 4.517163 6.790760 7.721268 5.769637 1.446361 2.614511 3.629692 5.088752 3.673319 2.407972 0.000000 5.724707 6.866021 7.116484 6.296041 5.047292 4.724442 8.129275 5.769123 7.720571 6.789936 4.517161 2.614576 1.446348 3.629688 5.088874 2.407969 3.673460 3.119917 0.000000 6.045334 7.244328 8.117563 7.934455 6.836149 5.828433 9.097565 5.435398 7.643731 8.790707 6.894025 2.602191 3.659606 4.779473 6.153352 4.789622 3.492794 1.156013 3.863037 0.000000 6.835586 7.933456 8.116481 7.243495 6.044841 5.828071 9.096344 6.893375 8.789712 7.642682 5.435341 3.659713 2.602178 4.779457 6.153522 3.492777 4.789780 3.863115 1.156012 4.354920 0.000000 C9H5BIN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:1.8489,-1.2724,1.1698;3.0298,-1.9947,1.2025;3.6318,-2.3602,-.0001;3.0302,-1.9933,-1.2024;1.8493,-1.271,-1.1691;1.2838,-.9248,.0004;4.5641,-2.9282,-.0002;1.313,-.9514,2.0647;3.4668,-2.2639,2.1641;3.4674,-2.2614,-2.1642;1.3138,-.9493,-2.064;-2.0178,-.6543,.7602;-2.0175,-.6545,-.7603;-.0328,-.0589,.0002;.5437,2.1142,-.0001;-.8732,-.3629,-1.2331;-.8737,-.3622,1.2335;-3.1757,-.9888,1.5597;-3.175,-.9897,-1.5602;-4.1119,-1.2694,2.1771;-4.1108,-1.2708,-2.1779; 0.4203655 0.2898727 0.2217296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 21 MxSgA2= 21. 1 4.42748762e+00 -1.85513210e+00 9.53362368e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 7 1 1 1 1 1 6 6 5 53 7 7 6 6 7 7 -0.001242147 0.000511787 -0.000643946 0.000539067 0.000132011 -0.000369961 0.000328579 0.000353699 -0.001895529 -0.000207014 -0.002923969 0.001007790 -0.000006382 0.000304549 0.001668725 -0.001588459 0.000532683 0.000283187 -0.000076924 0.000393472 -0.000144107 0.000612170 0.000205046 -0.000743669 -0.000088932 0.000020239 0.000017653 -0.000133170 0.000764081 0.000580694 0.000805902 0.000000440 0.000669198 -0.035190993 0.017961410 -0.017796607 -0.017958728 0.005345189 0.038943768 0.004722884 -0.006044495 -0.003107478 -0.001009783 0.004522478 0.001794469 -0.010090822 0.005084685 0.000895287 -0.008278546 0.004009925 0.006473596 0.062113324 -0.031595517 0.017421425 0.039259204 -0.014835787 -0.058221128 -0.019813435 0.010226476 -0.005146666 -0.012695797 0.005031597 0.018313299 0.062113324 0.015672818 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -941.676367171372 -941.676377510639 -0.000010339267 -941.676378246698 -0.000000736059 -941.676378314241 -0.000000067543 -941.676378374715 -0.000000060474 -941.676378379299 -0.000000004584 -941.676378380715 -0.000000001416 -941.676378381059 -0.000000000344 -941.676378381102 -0.000000000044 -941.676378381137 -0.000000000035 -941.676378381136 0.000000000001 -941.676378381 11 7.511766811629e+02 -4.372511680463e+03 1.555927061701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572702752 LenY= 1572625027 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) PT1783.200S Thu Sep 5 17:10:55 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N H H H H H C C B I N N C C N N 0.129360 -0.045143 0.066358 -0.044432 0.120421 -0.125475 0.070758 0.110792 0.072104 0.071675 0.108243 -0.092233 -0.088556 -0.058012 -0.142575 -0.080179 -0.074076 -0.120710 -0.120834 0.121180 0.121333 -0.00000 -14.57252 -14.46609 -14.46603 -14.46071 -14.46066 -10.41586 -10.41584 -10.40311 -10.40304 -10.39308 -10.37956 -10.37954 -10.35355 -10.35349 -6.93669 -6.92492 -4.95625 -4.94569 -4.94505 -1.99049 -1.98733 -1.98674 -1.97773 -1.97772 -1.14834 -1.08952 -1.01689 -1.01153 -0.98606 -0.97908 -0.93726 -0.84030 -0.80899 -0.79884 -0.77118 -0.74961 -0.71900 -0.66719 -0.65471 -0.63663 -0.61997 -0.59417 -0.59093 -0.56893 -0.55572 -0.53703 -0.52060 -0.50475 -0.47375 -0.46880 -0.46460 -0.46428 -0.44843 -0.44433 -0.43119 -0.41759 -0.39507 -0.39129 -0.37879 -0.37361 -0.32819 -0.32340 -0.05485 -0.04230 -0.01520 0.02922 0.08567 0.09346 0.09877 0.12216 0.13988 0.15042 0.15784 0.16384 0.18380 0.19109 0.19529 0.21257 0.22134 0.22809 0.24147 0.27411 0.28683 0.28825 0.30396 0.30656 0.33111 0.33288 0.33988 0.37340 0.41291 0.41680 0.42050 0.43844 0.43970 0.45716 0.46551 0.47637 0.48188 0.50134 0.50313 0.50830 0.51986 0.52138 0.52608 0.53283 0.53513 0.55935 0.56185 0.56472 0.57734 0.57846 0.59474 0.60224 0.61859 0.62481 0.64638 0.65751 0.66712 0.67074 0.67748 0.69175 0.69749 0.71061 0.73506 0.74672 0.75127 0.75251 0.75423 0.75760 0.76541 0.77698 0.80025 0.80812 0.81836 0.82424 0.84527 0.87690 0.90151 0.90823 0.92883 0.93769 0.97671 0.98356 0.98986 0.98996 1.00339 1.02484 1.02852 1.04377 1.06304 1.09587 1.10617 1.13001 1.13726 1.15272 1.15738 1.19986 1.20039 1.20616 1.21890 1.23588 1.26583 1.28289 1.29375 1.33712 1.34078 1.34753 1.35883 1.37865 1.39055 1.40499 1.44227 1.44677 1.51551 1.52252 1.52811 1.54366 1.62494 1.66121 1.66495 1.66853 1.67139 1.68675 1.70285 1.71944 1.73626 1.75760 1.76262 1.77226 1.77545 1.79140 1.80761 1.83827 1.88599 1.93035 1.94083 1.94127 1.95797 1.99427 1.99460 1.99829 2.00718 2.01487 2.03093 2.08443 2.11135 2.13446 2.14984 2.15214 2.20711 2.22820 2.24576 2.32056 2.32407 2.33243 2.33594 2.34103 2.35311 2.36358 2.39494 2.42384 2.42703 2.44840 2.49735 2.54072 2.57742 2.59849 2.63761 2.65932 2.71750 2.72860 2.74064 2.74339 2.75974 2.79557 2.80370 2.81905 2.86282 2.92260 2.93843 2.96823 2.97793 3.03430 3.05713 3.10385 3.11430 3.12691 3.15305 3.16955 3.25571 3.31981 3.33887 3.50433 3.53308 3.67027 3.69657 18.84756 18.85888 19.13327 56.67652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N H H H H H C C B I N N C C N N 0.125512 -0.045408 0.066159 -0.045376 0.125519 -0.125411 0.070529 0.109318 0.071540 0.071528 0.109349 -0.113440 -0.113316 -0.056757 -0.136926 -0.073877 -0.073917 -0.131637 -0.131679 0.149130 0.149160 -0.00000 4.43926053e+00 -1.70462627e+00 9.97966239e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.2835 -4.3327 0.0003 12.0867 -117.7115 -106.9287 -116.9679 -24.5298 -0.0005 -0.0122 -3.8421 6.9407 -3.0986 -24.5298 -0.0005 -0.0122 251.4110 95.7696 0.0075 56.9232 24.6179 -0.0275 84.1099 34.4287 0.0304 0.0073 -4075.4371 -1623.6739 -1008.5198 -404.7555 0.0616 -30.8537 -0.0881 -0.0567 -0.0913 -814.2160 -931.4883 -441.1499 -0.0872 0.0004 -97.9153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -941.6763784 2.116E-9 4.448E-5 2.5974351,1.1210718,-3.7185069,17.7930755,1.8443152,-4.6621558 C01 [X(C9H5B1I1N5)] 4.4655786 1.2056216 -1.103571 -0.000034195 -0.000038794 0.000057788 0.000003583 0.000006578 -0.000011216 -0.000003879 0.000000316 -0.000014939 -0.000027515 -0.000000300 0.000003864 0.000075696 0.000027213 0.000049721 0.000005192 -0.000051366 -0.000071749 0.000000989 0.000000987 0.000004765 0.000003297 0.000006643 -0.000014687 -0.000005786 -0.000002134 0.000000597 0.000005233 -0.000002008 -0.000003231 -0.000017071 -0.000012216 -0.000008888 -0.000043741 0.000048972 0.000088251 -0.000010973 0.000184408 -0.000069956 0.000001632 0.000042004 -0.000045516 0.000027406 0.000043159 0.000003186 -0.000024064 -0.000115005 0.000081049 0.000007367 -0.000030280 -0.000017292 0.000054486 -0.000068409 0.000017541 0.000016743 -0.000079453 -0.000066103 -0.000019896 0.000018504 0.000000980 -0.000014504 0.000021180 0.000015835 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:-.0223,1.8454,-1.2784;1.1971,2.435,-1.566;2.1603,2.5194,-.5623;1.8719,2.0124,.7033;.6339,1.4343,.9287;-.2824,1.3592,-.0521;3.13,2.9782,-.7653;-.8297,1.7438,-2.0054;1.3824,2.8214,-2.5682;2.5966,2.0608,1.516;.3287,1.0186,1.8904;-3.6659,1.572,.1878;-3.2392,1.3059,1.6228;-1.6613,.6489,.226;-1.4433,-1.5388,-.2444;-2.0659,.8182,1.6845;-2.7584,1.2495,-.6432;-4.9372,2.1603,-.1723;-4.0613,1.6147,2.772;-5.9553,2.6409,-.4347;-4.7326,1.8794,3.6751; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 57 C1[X(C9H5BIN5)] RwB97XD def2SVP Freq #PGeom=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 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:-.0223,1.8454,-1.2784;1.1971,2.435,-1.566;2.1603,2.5194,-.5623;1.8719,2.0124,.7033;.6339,1.4343,.9287;-.2824,1.3592,-.0521;3.13,2.9782,-.7653;-.8297,1.7438,-2.0054;1.3824,2.8214,-2.5682;2.5966,2.0608,1.516;.3287,1.0186,1.8904;-3.6659,1.572,.1878;-3.2392,1.3059,1.6228;-1.6613,.6489,.226;-1.4433,-1.5388,-.2444;-2.0659,.8182,1.6845;-2.7584,1.2495,-.6432;-4.9372,2.1603,-.1723;-4.0613,1.6147,2.772;-5.9553,2.6409,-.4347;-4.7326,1.8794,3.6751; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 5830.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 18 19 2 6 8 3 9 4 7 5 10 6 11 14 13 17 18 16 19 15 16 17 20 21 1.3847 1.3445 1.0913 1.3936 1.09 1.3936 1.0917 1.3847 1.0899 1.3444 1.0913 1.5758 1.5205 1.2721 1.4464 1.2721 1.4463 2.2483 1.523 1.5232 1.156 1.156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 17 12 12 16 6 6 6 15 15 16 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 16 17 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 17 18 18 16 19 19 15 16 17 16 17 17 14 14 120.9206 123.5631 115.5157 118.9992 119.4481 121.5526 119.2747 120.359 120.3664 118.995 121.5613 119.4437 120.9268 123.539 115.5336 120.8834 119.5575 119.5272 111.8348 123.5635 124.5752 111.8251 123.5698 124.5771 108.4743 110.5723 110.5958 109.5307 109.5194 108.1364 103.9554 103.9463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 12 13 12 13 18 19 18 19 20 21 20 21 21 20 21 20 -1 -1 -2 -2 178.7184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7216 179.4919 180.5042 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 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 17 17 18 18 13 18 12 19 6 15 17 6 15 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 17 17 16 16 16 16 16 17 17 17 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 16 17 15 16 17 16 19 16 19 14 14 14 14 13 13 13 12 12 12 0.0242 -179.9811 179.7396 -0.2658 0.0986 -177.8365 -179.6386 2.4263 -0.1428 179.887 179.8627 -0.1075 0.1415 -179.8558 -179.8883 0.1144 -0.0216 -179.7257 179.9758 0.2716 -0.1 177.8358 179.6267 -2.4375 89.0213 -150.8543 -31.1034 -88.9421 31.1823 150.9331 0.0232 178.1753 -178.1807 -0.0286 3.3372 -178.4805 -3.3702 178.4998 126.5363 -113.9744 5.3169 -126.5076 113.9956 -5.3028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00307 0.01308 0.01452 0.01708 0.01741 0.01769 0.02262 0.02487 0.02599 0.02783 0.03142 0.03161 0.03755 0.05003 0.05246 0.05767 0.06795 0.07154 0.07782 0.07947 0.09032 0.10882 0.11432 0.12045 0.12511 0.12839 0.13283 0.13635 0.15593 0.15604 0.17936 0.18306 0.18849 0.19540 0.20088 0.21359 0.22025 0.27197 0.27412 0.29213 0.30004 0.35565 0.36787 0.37105 0.37183 0.37215 0.37243 0.37500 0.44946 0.45515 0.51300 0.53016 0.56691 0.66081 0.73961 1.30895 1.30950 Angle between quadratic step and forces= 54.28 degrees. 1 2 0.00070659 0.00000041 0.00000026 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.61668 2.54078 2.06225 2.63361 2.05971 2.63352 2.06307 2.61678 2.05970 2.54053 2.06226 2.97784 2.87337 2.40386 2.73323 2.40384 2.73320 4.24860 2.87813 2.87836 2.18455 2.18455 2.11046 2.15658 2.01613 2.07693 2.08476 2.12149 2.08174 2.10066 2.10079 2.07686 2.12164 2.08469 2.11057 2.15616 2.01644 2.10981 2.08667 2.08614 1.95189 2.15659 2.17425 1.95172 2.15670 2.17428 1.89323 1.92985 1.93026 1.91167 1.91147 1.88734 1.81436 1.81421 3.11923 3.11928 3.13272 3.15039 0.00042 -3.14126 3.13705 -0.00464 0.00172 -3.10383 -3.13528 0.04235 -0.00249 3.13962 3.13920 -0.00188 0.00247 -3.13908 -3.13964 0.00200 -0.00038 -3.13681 3.14117 0.00474 -0.00174 3.10382 3.13508 -0.04254 1.55372 -2.63290 -0.54286 -1.55233 0.54423 2.63428 0.00041 3.10975 -3.10984 -0.00050 0.05825 -3.11507 -0.05882 3.11541 2.20848 -1.98923 0.09280 -2.20797 1.98960 -0.09255 -0.00000 -0.00005 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00010 0.00002 -0.00006 0.00004 -0.00005 -0.00004 0.00006 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00005 0.00002 -0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00005 -0.00003 -0.00004 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00012 0.00001 -0.00004 -0.00001 0.00006 0.00000 -0.00007 0.00000 0.00013 0.00001 -0.00010 -0.00042 0.00007 -0.00015 0.00009 -0.00012 -0.00024 0.00025 0.00002 0.00002 0.00002 0.00003 -0.00018 0.00015 -0.00004 -0.00003 0.00008 0.00002 0.00006 -0.00007 0.00003 -0.00007 0.00004 -0.00008 0.00024 -0.00016 0.00004 -0.00028 0.00025 0.00006 -0.00010 0.00007 0.00022 -0.00021 0.00004 -0.00049 0.00036 -0.00005 -0.00002 0.00018 0.00003 -0.00018 -0.00002 -0.00020 -0.00025 -0.00012 0.00019 -0.00003 0.00004 -0.00015 -0.00008 -0.00004 -0.00058 0.00007 -0.00047 0.00008 0.00010 0.00001 0.00003 -0.00005 -0.00013 -0.00008 -0.00015 -0.00002 -0.00009 0.00006 -0.00002 0.00006 0.00060 0.00014 0.00067 -0.00042 -0.00053 -0.00030 -0.00095 -0.00106 -0.00083 -0.00040 0.00128 -0.00119 0.00050 -0.00027 0.00052 0.00085 -0.00086 -0.00084 -0.00123 -0.00101 0.00034 0.00086 0.00077 0.00003 -0.00012 0.00001 -0.00004 -0.00001 0.00006 0.00000 -0.00007 0.00000 0.00013 0.00001 -0.00010 -0.00042 0.00007 -0.00015 0.00009 -0.00012 -0.00024 0.00025 0.00001 0.00002 0.00002 0.00003 -0.00018 0.00015 -0.00004 -0.00003 0.00008 0.00002 0.00006 -0.00007 0.00003 -0.00007 0.00004 -0.00008 0.00024 -0.00016 0.00004 -0.00028 0.00025 0.00006 -0.00010 0.00007 0.00022 -0.00021 0.00004 -0.00049 0.00036 -0.00005 -0.00002 0.00018 0.00003 -0.00018 -0.00002 -0.00020 -0.00025 -0.00012 0.00019 -0.00003 0.00004 -0.00015 -0.00008 -0.00004 -0.00058 0.00007 -0.00047 0.00008 0.00010 0.00001 0.00003 -0.00005 -0.00013 -0.00008 -0.00015 -0.00002 -0.00009 0.00006 -0.00002 0.00006 0.00060 0.00014 0.00067 -0.00042 -0.00053 -0.00030 -0.00095 -0.00106 -0.00083 -0.00040 0.00128 -0.00119 0.00050 -0.00027 0.00052 0.00085 -0.00086 -0.00084 -0.00123 -0.00101 0.00034 0.00086 0.00077 2.61671 2.54066 2.06226 2.63358 2.05970 2.63358 2.06308 2.61671 2.05970 2.54066 2.06226 2.97775 2.87295 2.40393 2.73308 2.40393 2.73308 4.24836 2.87838 2.87838 2.18457 2.18457 2.11049 2.15641 2.01628 2.07689 2.08473 2.12157 2.08175 2.10072 2.10072 2.07689 2.12157 2.08473 2.11049 2.15641 2.01628 2.10986 2.08639 2.08639 1.95194 2.15649 2.17432 1.95194 2.15649 2.17432 1.89274 1.93021 1.93021 1.91165 1.91165 1.88736 1.81418 1.81418 3.11903 3.11903 3.13260 3.15058 0.00039 -3.14122 3.13690 -0.00472 0.00168 -3.10442 -3.13521 0.04187 -0.00242 3.13972 3.13920 -0.00184 0.00242 -3.13920 -3.13972 0.00184 -0.00039 -3.13690 3.14123 0.00472 -0.00168 3.10442 3.13521 -0.04187 1.55330 -2.63344 -0.54316 -1.55328 0.54317 2.63345 0.00000 3.11103 -3.11103 0.00000 0.05798 -3.11456 -0.05798 3.11455 2.20763 -1.99046 0.09179 -2.20763 1.99046 -0.09179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000026 0.002405 0.000707 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.039591e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 278 A 261 A 261 477 278 62 62 1123.7462058984 21 21 21 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 -0.0146466805 0.000000 1.384689 0.000000 2.393891 1.393649 0.000000 2.746414 2.404958 1.393600 0.000000 2.338964 2.746325 2.393842 1.384741 0.000000 1.344524 2.374537 2.751989 2.374539 1.344390 0.000000 3.388677 2.161506 1.091732 2.161540 3.388699 3.843720 0.000000 1.091297 2.186124 3.409486 3.835121 3.293495 2.064645 4.329101 0.000000 2.142277 1.089950 2.172553 3.405445 3.835708 3.352667 2.515814 2.524193 0.000000 3.835786 3.405500 2.172593 1.089944 2.142271 3.352594 2.516023 4.923464 4.328250 0.000000 3.293660 3.835057 3.409304 2.185931 1.091299 2.064729 4.328953 4.128633 4.923419 2.523784 0.000000 3.937094 5.241195 5.950236 5.579162 4.365379 3.398637 7.004979 3.589367 5.885747 6.420407 4.377496 0.000000 4.365352 5.578926 5.949957 5.240969 3.936909 3.398586 7.004674 4.377295 6.420284 5.885344 3.589469 1.520520 0.000000 2.526107 3.817374 4.327249 3.817105 2.525608 1.575807 5.418901 2.620978 4.668143 4.667638 2.620519 2.207295 2.207318 0.000000 3.813272 4.950747 5.436590 4.949714 3.811906 3.127804 6.449007 3.775294 5.691755 5.690072 3.773301 3.847551 3.847512 2.248264 0.000000 3.743063 4.881386 5.079740 4.230296 2.870569 2.547451 6.137139 4.000057 5.830059 4.828182 2.411850 2.316953 1.272056 1.523041 3.108672 0.000000 2.871413 4.231241 5.080659 4.882092 3.743402 2.547913 6.138096 2.412384 4.829350 5.830622 4.000402 1.272069 2.317094 1.523165 3.108559 2.466562 0.000000 5.047692 6.296671 7.117292 6.866767 5.725104 4.724715 8.130171 4.517163 6.790760 7.721268 5.769637 1.446361 2.614511 3.629692 5.088752 3.673319 2.407972 0.000000 5.724707 6.866021 7.116484 6.296041 5.047292 4.724442 8.129275 5.769123 7.720571 6.789936 4.517161 2.614576 1.446348 3.629688 5.088874 2.407969 3.673460 3.119917 0.000000 6.045334 7.244328 8.117563 7.934455 6.836149 5.828433 9.097565 5.435398 7.643731 8.790707 6.894025 2.602191 3.659606 4.779473 6.153352 4.789622 3.492794 1.156013 3.863037 0.000000 6.835586 7.933456 8.116481 7.243495 6.044841 5.828071 9.096344 6.893375 8.789712 7.642682 5.435341 3.659713 2.602178 4.779457 6.153522 3.492777 4.789780 3.863115 1.156012 4.354920 0.000000 C9H5BIN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:1.8489,-1.2724,1.1698;3.0298,-1.9947,1.2025;3.6318,-2.3602,-.0001;3.0302,-1.9933,-1.2024;1.8493,-1.271,-1.1691;1.2838,-.9248,.0004;4.5641,-2.9282,-.0002;1.313,-.9514,2.0647;3.4668,-2.2639,2.1641;3.4674,-2.2614,-2.1642;1.3138,-.9493,-2.064;-2.0178,-.6543,.7602;-2.0175,-.6545,-.7603;-.0328,-.0589,.0002;.5437,2.1142,-.0001;-.8732,-.3629,-1.2331;-.8737,-.3622,1.2335;-3.1757,-.9888,1.5597;-3.175,-.9897,-1.5602;-4.1119,-1.2694,2.1771;-4.1108,-1.2708,-2.1779; 0.4203655 0.2898727 0.2217296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -941.676378381117 -941.676378381 1 7.511766809633e+02 -4.372511680920e+03 1.555927062358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572702752 LenY= 1572625027 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 6273 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1191349931. 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.87D-14 1.52D-09 XBig12= 1.06D+02 4.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.87D-14 1.52D-09 XBig12= 1.91D+01 9.58D-01. 63 vectors produced by pass 2 Test12= 1.87D-14 1.52D-09 XBig12= 1.62D+00 2.55D-01. 63 vectors produced by pass 3 Test12= 1.87D-14 1.52D-09 XBig12= 5.62D-02 4.54D-02. 63 vectors produced by pass 4 Test12= 1.87D-14 1.52D-09 XBig12= 8.69D-04 5.16D-03. 63 vectors produced by pass 5 Test12= 1.87D-14 1.52D-09 XBig12= 8.49D-06 4.70D-04. 63 vectors produced by pass 6 Test12= 1.87D-14 1.52D-09 XBig12= 6.80D-08 5.99D-05. 45 vectors produced by pass 7 Test12= 1.87D-14 1.52D-09 XBig12= 4.05D-10 2.76D-06. 3 vectors produced by pass 8 Test12= 1.87D-14 1.52D-09 XBig12= 2.05D-12 1.37D-07. 3 vectors produced by pass 9 Test12= 1.87D-14 1.52D-09 XBig12= 1.05D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 492 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.683 5.311 137.074 -0.006 -0.009 132.424 216.660 11.675 153.685 -0.009 -0.012 167.782 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1363.400S Thu Sep 5 17:12:54 2024 -14.57252 -14.46609 -14.46603 -14.46071 -14.46066 -10.41586 -10.41584 -10.40311 -10.40304 -10.39308 -10.37956 -10.37954 -10.35355 -10.35349 -6.93669 -6.92492 -4.95625 -4.94569 -4.94505 -1.99049 -1.98733 -1.98674 -1.97773 -1.97772 -1.14834 -1.08952 -1.01689 -1.01153 -0.98606 -0.97908 -0.93726 -0.84030 -0.80899 -0.79884 -0.77118 -0.74961 -0.71900 -0.66719 -0.65471 -0.63663 -0.61997 -0.59417 -0.59093 -0.56893 -0.55572 -0.53703 -0.52060 -0.50475 -0.47375 -0.46880 -0.46460 -0.46428 -0.44843 -0.44433 -0.43119 -0.41759 -0.39507 -0.39129 -0.37879 -0.37361 -0.32819 -0.32340 -0.05485 -0.04230 -0.01520 0.02922 0.08567 0.09346 0.09877 0.12216 0.13988 0.15042 0.15784 0.16384 0.18380 0.19109 0.19529 0.21257 0.22134 0.22809 0.24147 0.27411 0.28683 0.28825 0.30396 0.30656 0.33111 0.33288 0.33988 0.37340 0.41291 0.41680 0.42050 0.43844 0.43970 0.45716 0.46551 0.47637 0.48188 0.50134 0.50313 0.50830 0.51986 0.52138 0.52608 0.53283 0.53513 0.55935 0.56185 0.56472 0.57734 0.57846 0.59474 0.60224 0.61859 0.62481 0.64638 0.65751 0.66712 0.67074 0.67748 0.69175 0.69749 0.71061 0.73506 0.74672 0.75127 0.75251 0.75423 0.75760 0.76541 0.77698 0.80025 0.80812 0.81836 0.82424 0.84527 0.87690 0.90151 0.90823 0.92883 0.93769 0.97671 0.98356 0.98986 0.98996 1.00339 1.02484 1.02852 1.04377 1.06304 1.09587 1.10617 1.13001 1.13726 1.15272 1.15738 1.19986 1.20039 1.20616 1.21890 1.23588 1.26583 1.28289 1.29375 1.33712 1.34078 1.34753 1.35883 1.37865 1.39055 1.40499 1.44227 1.44677 1.51551 1.52252 1.52811 1.54366 1.62494 1.66121 1.66495 1.66853 1.67139 1.68675 1.70285 1.71944 1.73626 1.75760 1.76262 1.77226 1.77545 1.79140 1.80761 1.83827 1.88599 1.93035 1.94083 1.94127 1.95797 1.99427 1.99460 1.99829 2.00718 2.01487 2.03093 2.08443 2.11135 2.13446 2.14984 2.15214 2.20711 2.22820 2.24576 2.32056 2.32407 2.33243 2.33594 2.34103 2.35311 2.36358 2.39494 2.42384 2.42703 2.44840 2.49735 2.54072 2.57742 2.59849 2.63761 2.65932 2.71750 2.72860 2.74064 2.74339 2.75974 2.79557 2.80370 2.81905 2.86282 2.92260 2.93843 2.96823 2.97793 3.03430 3.05713 3.10385 3.11430 3.12691 3.15305 3.16955 3.25571 3.31981 3.33887 3.50433 3.53308 3.67027 3.69657 18.84756 18.85888 19.13327 56.67652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N H H H H H C C B I N N C C N N 0.125512 -0.045408 0.066159 -0.045376 0.125519 -0.125411 0.070529 0.109318 0.071540 0.071528 0.109349 -0.113440 -0.113316 -0.056757 -0.136926 -0.073877 -0.073917 -0.131638 -0.131679 0.149131 0.149159 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 15 16 17 18 19 20 21 C C C C C N C C B I N N C C N N 0.234830 0.026132 0.136688 0.026151 0.234868 -0.125411 -0.113440 -0.113316 -0.056757 -0.136926 -0.073877 -0.073917 -0.131638 -0.131679 0.149131 0.149159 -0.00000 4.43926002e+00 -1.70462638e+00 1.00457967e-04 2.01682899e+02 5.31139549e+00 1.37074429e+02 -5.84711583e-03 -9.36533059e-03 1.32423567e+02 -2.0549 -0.0007 -0.0006 0.0005 1.8334 8.2409 40.5433 41.5171 56.1848 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 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5389 41.5168 56.1844 66.9181 102.8368 108.6266 190.5939 209.5375 209.8169 228.8369 251.9436 359.2374 368.6410 408.8657 451.9409 471.6627 478.7962 534.1590 591.0111 643.2056 665.0841 679.0004 694.3307 710.7303 769.8264 804.5935 817.9354 818.5727 903.8042 1002.0810 1009.3137 1031.5648 1038.2459 1054.7420 1057.9342 1088.2855 1120.3837 1164.9226 1169.5949 1177.2275 1229.5030 1251.6155 1344.6023 1370.5179 1514.1945 1530.2743 1669.3274 1689.4637 1719.4219 1733.3358 2411.2248 2411.2709 3230.1745 3245.6610 3248.0765 3255.4294 3258.4664 3.8770 9.3711 12.6214 10.8215 13.1656 8.1132 10.2838 7.8091 6.8773 12.7531 8.6592 8.5561 11.4988 2.7374 12.4915 6.0849 5.7440 11.9818 12.1400 8.2153 6.4010 12.0608 8.8130 1.7993 3.6389 4.8849 3.1815 12.1703 1.2442 4.4642 1.6612 4.5881 1.6347 1.4496 3.9961 2.0293 1.6372 9.8216 4.0925 1.0997 1.1950 11.0866 3.4642 1.5114 2.5512 2.3232 6.6436 12.7739 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0.000042011 -0.000045531 0.000027406 0.000043159 0.000003186 -0.000024091 -0.000114995 0.000081047 0.000007372 -0.000030282 -0.000017292 0.000054429 -0.000068373 0.000017521 0.000016782 -0.000079459 -0.000066158 -0.000019865 0.000018484 0.000000988 -0.000014529 0.000021183 0.000015870 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:-.0223,1.8454,-1.2784;1.1971,2.435,-1.566;2.1603,2.5194,-.5623;1.8719,2.0124,.7033;.6339,1.4343,.9287;-.2824,1.3592,-.0521;3.13,2.9782,-.7653;-.8297,1.7438,-2.0054;1.3824,2.8214,-2.5682;2.5966,2.0608,1.516;.3287,1.0186,1.8904;-3.6659,1.572,.1878;-3.2392,1.3059,1.6228;-1.6613,.6489,.226;-1.4433,-1.5388,-.2444;-2.0659,.8182,1.6845;-2.7584,1.2495,-.6432;-4.9372,2.1603,-.1723;-4.0613,1.6147,2.772;-5.9553,2.6409,-.4347;-4.7326,1.8794,3.6751; Gaussian 16 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C9H5BIN5)] RwB97XD 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 0 0 0 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:-.0223,1.8454,-1.2784;1.1971,2.435,-1.566;2.1603,2.5194,-.5623;1.8719,2.0124,.7033;.6339,1.4343,.9287;-.2824,1.3592,-.0521;3.13,2.9782,-.7653;-.8297,1.7438,-2.0054;1.3824,2.8214,-2.5682;2.5966,2.0608,1.516;.3287,1.0186,1.8904;-3.6659,1.572,.1878;-3.2392,1.3059,1.6228;-1.6613,.6489,.226;-1.4433,-1.5388,-.2444;-2.0659,.8182,1.6845;-2.7584,1.2495,-.6432;-4.9372,2.1603,-.1723;-4.0613,1.6147,2.772;-5.9553,2.6409,-.4347;-4.7326,1.8794,3.6751; chk=2_I.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 14 1 1 1 1 1 12 12 11 127 14 14 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 3 5 2 2 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 5830.0000000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 674 A 585 A 585 959 674 62 62 1123.7462058984 21 21 21 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 -0.0146466805 0.000000 1.384689 0.000000 2.393891 1.393649 0.000000 2.746414 2.404958 1.393600 0.000000 2.338964 2.746325 2.393842 1.384741 0.000000 1.344524 2.374537 2.751989 2.374539 1.344390 0.000000 3.388677 2.161506 1.091732 2.161540 3.388699 3.843720 0.000000 1.091297 2.186124 3.409486 3.835121 3.293495 2.064645 4.329101 0.000000 2.142277 1.089950 2.172553 3.405445 3.835708 3.352667 2.515814 2.524193 0.000000 3.835786 3.405500 2.172593 1.089944 2.142271 3.352594 2.516023 4.923464 4.328250 0.000000 3.293660 3.835057 3.409304 2.185931 1.091299 2.064729 4.328953 4.128633 4.923419 2.523784 0.000000 3.937094 5.241195 5.950236 5.579162 4.365379 3.398637 7.004979 3.589367 5.885747 6.420407 4.377496 0.000000 4.365352 5.578926 5.949957 5.240969 3.936909 3.398586 7.004674 4.377295 6.420284 5.885344 3.589469 1.520520 0.000000 2.526107 3.817374 4.327249 3.817105 2.525608 1.575807 5.418901 2.620978 4.668143 4.667638 2.620519 2.207295 2.207318 0.000000 3.813272 4.950747 5.436590 4.949714 3.811906 3.127804 6.449007 3.775294 5.691755 5.690072 3.773301 3.847551 3.847512 2.248264 0.000000 3.743063 4.881386 5.079740 4.230296 2.870569 2.547451 6.137139 4.000057 5.830059 4.828182 2.411850 2.316953 1.272056 1.523041 3.108672 0.000000 2.871413 4.231241 5.080659 4.882092 3.743402 2.547913 6.138096 2.412384 4.829350 5.830622 4.000402 1.272069 2.317094 1.523165 3.108559 2.466562 0.000000 5.047692 6.296671 7.117292 6.866767 5.725104 4.724715 8.130171 4.517163 6.790760 7.721268 5.769637 1.446361 2.614511 3.629692 5.088752 3.673319 2.407972 0.000000 5.724707 6.866021 7.116484 6.296041 5.047292 4.724442 8.129275 5.769123 7.720571 6.789936 4.517161 2.614576 1.446348 3.629688 5.088874 2.407969 3.673460 3.119917 0.000000 6.045334 7.244328 8.117563 7.934455 6.836149 5.828433 9.097565 5.435398 7.643731 8.790707 6.894025 2.602191 3.659606 4.779473 6.153352 4.789622 3.492794 1.156013 3.863037 0.000000 6.835586 7.933456 8.116481 7.243495 6.044841 5.828071 9.096344 6.893375 8.789712 7.642682 5.435341 3.659713 2.602178 4.779457 6.153522 3.492777 4.789780 3.863115 1.156012 4.354920 0.000000 C9H5BIN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.84527 AuxInfo=1/0/N:3,2,4,1,5,18,19,12,13,14,15,20,21,17,16,6/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,12.1,13.1,14.2,15.2/rA:21nC3C3C3C3C3NHHHHHC3C3B4IN2N2C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;s14;s13s14;s12s14;s12;s13;s18;s19;/rC:1.8489,-1.2724,1.1698;3.0298,-1.9947,1.2025;3.6318,-2.3602,-.0001;3.0302,-1.9933,-1.2024;1.8493,-1.271,-1.1691;1.2838,-.9248,.0004;4.5641,-2.9282,-.0002;1.313,-.9514,2.0647;3.4668,-2.2639,2.1641;3.4674,-2.2614,-2.1642;1.3138,-.9493,-2.064;-2.0178,-.6543,.7602;-2.0175,-.6545,-.7603;-.0328,-.0589,.0002;.5437,2.1142,-.0001;-.8732,-.3629,-1.2331;-.8737,-.3622,1.2335;-3.1757,-.9888,1.5597;-3.175,-.9897,-1.5602;-4.1119,-1.2694,2.1771;-4.1108,-1.2708,-2.1779; 0.4203655 0.2898727 0.2217296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 666 666 666 666 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -942.051709983417 -942.133571684051 -0.081861700634 -942.386168570572 -0.252596886521 -942.386749628069 -0.000581057497 -942.386804330347 -0.000054702278 -942.386822298437 -0.000017968090 -942.386823311752 -0.000001013315 -942.386823426980 -0.000000115228 -942.386823461890 -0.000000034910 -942.386823466593 -0.000000004703 -942.386823467701 -0.000000001108 -942.386823467892 -0.000000000191 -942.386823467927 -0.000000000035 -942.386823467919 0.000000000008 -942.386823468 14 7.548884721142e+02 -4.377519480479e+03 1.556512625679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571941220 LenY= 1571486270 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. PT2702.700S Thu Sep 5 17:16:48 2024 -14.56164 -14.45796 -14.45795 -14.45440 -14.45438 -10.40190 -10.40188 -10.39616 -10.39594 -10.37959 -10.36613 -10.36611 -10.34202 -10.34201 -6.93940 -6.91967 -4.95684 -4.94887 -4.94846 -1.99161 -1.98912 -1.98875 -1.98186 -1.98186 -1.15363 -1.09911 -1.02886 -1.02327 -0.99763 -0.98394 -0.94220 -0.84774 -0.81111 -0.80307 -0.77453 -0.75716 -0.71863 -0.67063 -0.65165 -0.63849 -0.62280 -0.59272 -0.58885 -0.57059 -0.55794 -0.53843 -0.51869 -0.50361 -0.47729 -0.47612 -0.47252 -0.46375 -0.45135 -0.44680 -0.43283 -0.41616 -0.39754 -0.39607 -0.38016 -0.37818 -0.33258 -0.32840 -0.05742 -0.04595 -0.01745 0.02344 0.07676 0.08634 0.08671 0.09985 0.11258 0.11837 0.12731 0.13106 0.14007 0.14926 0.15480 0.15855 0.17177 0.17707 0.18053 0.19657 0.20315 0.22203 0.22892 0.23068 0.23266 0.23742 0.24096 0.24935 0.25715 0.26582 0.26583 0.27527 0.28568 0.29475 0.29778 0.29994 0.31079 0.31338 0.31619 0.31941 0.32627 0.34540 0.35013 0.35775 0.36427 0.37361 0.37686 0.37764 0.39029 0.39656 0.40567 0.41646 0.42664 0.43387 0.44250 0.44386 0.44585 0.45426 0.45843 0.45873 0.46420 0.46827 0.47519 0.48197 0.48744 0.49505 0.49790 0.51250 0.51302 0.52289 0.52461 0.52984 0.54595 0.54993 0.56742 0.57626 0.59922 0.60584 0.60699 0.61374 0.61731 0.61834 0.62901 0.64270 0.64323 0.64668 0.65462 0.65892 0.66064 0.66638 0.67756 0.67972 0.69150 0.69632 0.70544 0.72073 0.73637 0.74144 0.75292 0.75387 0.76433 0.77036 0.77951 0.78306 0.79313 0.79923 0.80315 0.81267 0.81580 0.82453 0.83345 0.83783 0.85445 0.86751 0.87810 0.89508 0.89737 0.90509 0.90568 0.92810 0.93931 0.96627 0.97780 0.98179 0.98724 0.98762 0.99439 0.99466 1.00031 1.00252 1.01029 1.03037 1.05845 1.06152 1.08657 1.08822 1.10187 1.10883 1.11386 1.12652 1.13730 1.15153 1.16086 1.17951 1.18399 1.18435 1.20823 1.20917 1.22073 1.22744 1.23492 1.23618 1.26307 1.27509 1.27592 1.29159 1.30791 1.31134 1.31994 1.32491 1.33030 1.33812 1.34123 1.34629 1.36818 1.36914 1.38117 1.38816 1.39380 1.39775 1.40387 1.41182 1.42688 1.44035 1.44699 1.45039 1.45225 1.46466 1.47888 1.49166 1.49631 1.50294 1.51496 1.51979 1.52147 1.53319 1.53508 1.55020 1.57304 1.58024 1.59603 1.60962 1.61140 1.62104 1.63361 1.63556 1.65507 1.65851 1.67065 1.67586 1.67976 1.70098 1.71409 1.71539 1.71605 1.72360 1.73625 1.74690 1.75809 1.76426 1.78626 1.81107 1.82137 1.82196 1.84896 1.85734 1.86177 1.89704 1.91088 1.91472 1.95784 1.97309 1.99839 2.00529 2.01517 2.02054 2.02776 2.03947 2.04157 2.06446 2.07427 2.09285 2.11532 2.11858 2.15758 2.16227 2.20334 2.22321 2.24442 2.26774 2.27652 2.29446 2.29765 2.33809 2.34279 2.34860 2.36280 2.36479 2.37506 2.38855 2.39415 2.39592 2.43253 2.44086 2.44643 2.46366 2.48910 2.49474 2.51898 2.52716 2.52994 2.56577 2.56948 2.59008 2.60968 2.61836 2.62876 2.63955 2.64492 2.67354 2.69137 2.70436 2.70968 2.72072 2.73151 2.75232 2.75387 2.75823 2.79066 2.80399 2.82128 2.82744 2.83048 2.83569 2.84834 2.85822 2.87223 2.87362 2.90523 2.91014 2.93850 2.93853 2.94989 2.96162 2.96571 2.97730 3.00951 3.01000 3.01801 3.02360 3.04215 3.04778 3.04789 3.05775 3.06204 3.06536 3.09497 3.11659 3.11936 3.12568 3.13530 3.14715 3.15892 3.16360 3.16470 3.17401 3.17613 3.18353 3.19498 3.19538 3.20415 3.21774 3.22776 3.23026 3.23891 3.24548 3.25211 3.26035 3.27848 3.28111 3.28776 3.29383 3.30792 3.31279 3.31358 3.32911 3.35047 3.35222 3.35584 3.37984 3.38289 3.40219 3.40724 3.41972 3.43056 3.44458 3.45119 3.46288 3.48306 3.48955 3.50080 3.50858 3.53147 3.53726 3.53966 3.53994 3.56275 3.57343 3.57964 3.61488 3.63626 3.64581 3.65634 3.68854 3.70676 3.73266 3.73432 3.75949 3.76388 3.78255 3.79725 3.80186 3.83278 3.84350 3.84797 3.85572 3.85595 3.87533 3.91115 3.92116 3.92326 3.94975 3.97388 3.98071 3.98352 4.00637 4.01402 4.03062 4.04019 4.04491 4.04785 4.05134 4.05853 4.07996 4.09409 4.11184 4.13656 4.14597 4.16878 4.18159 4.19433 4.24348 4.27007 4.28278 4.29353 4.31842 4.32023 4.36170 4.38196 4.38741 4.38931 4.39668 4.42712 4.44957 4.45754 4.51014 4.51942 4.54409 4.57547 4.58224 4.60332 4.60401 4.61084 4.62329 4.62516 4.63186 4.64330 4.64470 4.65923 4.67640 4.68282 4.69807 4.70934 4.73813 4.74876 4.76159 4.76216 4.78371 4.81512 4.84861 4.89377 4.90227 4.91667 4.95199 4.96471 4.97511 5.01942 5.02553 5.04682 5.04777 5.06282 5.06926 5.08185 5.12687 5.13981 5.16172 5.18263 5.20849 5.21084 5.21432 5.21894 5.23544 5.24704 5.24777 5.26613 5.27873 5.29226 5.31409 5.31941 5.33967 5.34092 5.38283 5.43379 5.44838 5.45987 5.46655 5.49934 5.52417 5.55268 5.56520 5.56589 5.60791 5.68893 5.70034 5.70509 5.73067 5.73191 5.76601 5.77211 5.77405 5.79411 5.82962 5.96962 5.99917 6.02170 6.04766 6.18811 6.19472 6.20767 6.25714 6.28080 6.37422 6.77536 15.46184 22.99005 23.16552 23.19044 23.20772 23.23280 23.44499 23.49107 23.83047 23.96098 32.16684 32.23931 32.41742 32.57055 32.98743 34.81625 34.84350 35.05081 43.05997 119.77948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N H H H H H C C B I N N C C N N 0.059107 -0.127967 -0.035685 -0.128054 0.059287 0.008923 0.147740 0.155608 0.143192 0.143194 0.155611 0.215789 0.215783 0.040491 -0.087236 -0.271254 -0.271299 -0.234753 -0.234802 0.023158 0.023169 -0.00000 11.3728 -4.2860 0.0004 12.1536 -119.0928 -107.6748 -117.7480 -25.3319 -0.0005 -0.0125 -4.2543 7.1637 -2.9095 -25.3319 -0.0005 -0.0125 261.2726 94.8967 0.0085 58.7083 24.6552 -0.0283 87.5090 34.3412 0.0319 0.0079 -4133.8517 -1643.4112 -1031.5288 -427.1649 0.0619 -40.9618 -0.0925 -0.0569 -0.0969 -823.7902 -945.6564 -448.1177 -0.0895 0.0009 -104.0907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-05T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-942.3868235 RMSD=2.110e-09 Dipole=4.4960952,1.18397,-1.1167012 Quadrupole=2.5079171,1.1591931,-3.6671102,18.3849672,2.0225159,-4.857315 PG=C01 [X(C9H5B1I1N5)] 0 -0.022250522 1.8453758561 -1.2783806533 0 1.1971499523 2.4350202047 -1.5660355157 0 2.1603223706 2.5194379183 -0.5623278992 0 1.871904876 2.0123764284 0.7033038014 0 0.6339349624 1.4343332666 0.9287023371 0 -0.2824364916 1.3592398929 -0.0521180275 0 3.1299675024 2.9782272764 -0.7652550264 0 -0.829744304 1.7437945513 -2.0054053717 0 1.3823840218 2.8214214634 -2.5682203303 0 2.5965640867 2.0608102929 1.516015854 0 0.3287431016 1.0185597861 1.890432364 0 -3.6659099787 1.572011902 0.1878142922 0 -3.239182382 1.3058639984 1.6227532579 0 -1.6612807528 0.6488911838 0.2260199136 0 -1.4433358864 -1.5387748247 -0.2444149514 0 -2.0659350412 0.8182149692 1.684525307 0 -2.7584073269 1.2495374721 -0.6432144259 0 -4.9371960483 2.1602984835 -0.1723396727 0 -4.0612730782 1.6147076501 2.7719723617 0 -5.9553278949 2.6408752094 -0.434675175 0 -4.7325548366 1.8794362889 3.6751136902