Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 51 51 230 (5D, 7F) def2SVP 60 60 C1[X(C8H10BIN2)] C1[X(C8H10BIN2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 261.81447000000003 0 1 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.2743,.6778,-.0002;-3.2742,-.678,0;-1.0972,.0001,.0002;-1.953,1.0787,.0003;-1.6247,2.0331,-.0029;-4.1013,1.3806,-.0004;-4.1011,-1.3809,.0002;-1.6242,-2.0331,.002;-1.9528,-1.0786,.0001;1.2457,1.3168,.0001;1.2456,-1.3167,-.0003;2.5952,1.2735,.0001;.793,2.3188,.0003;2.595,-1.2735,-.0003;.7929,-2.3187,-.0008;3.3917,-.0001,.0002;3.1874,2.1975,.0002;3.1871,-2.1976,-.0006;4.0796,.0001,-.8699;.4215,.0001,0;4.0789,-.0003,.8708;.3924,-.0002,2.2098; /usr/local/CompChem/Gaussian/g16/g16 Output=53I_opt.log chk=53I_opt.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 14 1 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 127 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 126.9004000 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 3 4 8 10 10 10 11 11 11 12 12 14 14 16 16 20 2 4 6 7 9 4 9 20 5 9 12 13 20 14 15 20 16 17 16 18 19 21 22 1.3557 1.3808 1.0853 1.0853 1.3808 1.3768 1.3768 1.5187 1.0093 1.0094 1.3501 1.0996 1.5534 1.3501 1.0996 1.5534 1.5021 1.0975 1.5021 1.0975 1.1091 1.1091 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 7 4 4 9 1 1 3 2 2 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 12 14 14 19 3 3 3 10 10 11 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 4 6 6 7 9 9 9 20 20 3 5 5 3 8 8 13 20 20 15 20 20 16 17 17 16 18 18 14 19 21 19 21 21 10 11 22 11 22 22 106.8716 130.3666 122.7617 130.3598 106.874 122.7662 103.1513 128.4324 128.4163 111.5532 125.8588 122.5876 111.5499 125.8667 122.5833 116.1489 120.2126 123.6385 116.1449 120.2102 123.6449 123.858 120.8205 115.3214 123.8599 120.8195 115.3206 115.9482 109.1899 109.1926 109.1958 109.1853 103.3874 122.0463 122.0426 89.2388 115.9111 90.4032 90.404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 6 6 2 2 6 6 1 1 7 7 9 9 20 20 4 4 20 20 4 4 4 9 9 9 13 13 20 20 12 12 12 13 13 13 15 15 20 20 14 14 14 15 15 15 10 10 10 17 17 17 11 11 11 18 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 2 2 2 2 4 4 4 4 9 9 9 9 4 4 4 4 9 9 9 9 20 20 20 20 20 20 12 12 12 12 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 7 9 7 9 3 5 3 5 3 8 3 8 1 5 1 5 2 8 2 8 10 11 22 10 11 22 16 17 16 17 3 11 22 3 11 22 16 18 16 18 3 10 22 3 10 22 14 19 21 14 19 21 12 19 21 12 19 21 179.9695 -0.0205 -0.0087 -179.9986 0.0262 179.7843 -179.9936 -0.2355 0.0086 179.8796 -179.9823 -0.1113 -0.0202 -179.7875 179.9699 0.2026 0.007 -179.869 -179.9831 0.1409 0.0122 -179.9885 90.0114 179.9999 -0.0008 -90.0009 179.9903 -0.0082 -0.002 179.9995 179.9887 -0.0107 90.6343 -0.0031 179.9975 -89.3574 179.9958 -0.011 0.0127 -179.9941 -179.994 0.0054 -90.6391 0.0243 -179.9764 89.3791 0.0191 123.8355 -123.7853 -179.9823 -56.1659 56.2132 -0.0249 -123.8382 123.7834 179.9817 56.1683 -56.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 243 A 230 A 412 243 845.4046250379 22 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 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00608 0.01029 0.01155 0.01299 0.01489 0.01520 0.01655 0.01682 0.01822 0.01976 0.02249 0.02379 0.02443 0.03405 0.04132 0.04361 0.06591 0.06793 0.09697 0.10371 0.10596 0.11748 0.15975 0.15984 0.15984 0.15997 0.16000 0.16016 0.16057 0.16184 0.17954 0.21376 0.21998 0.22001 0.22152 0.24990 0.26081 0.27156 0.28694 0.30264 0.31818 0.32572 0.32688 0.33684 0.33729 0.33939 0.33965 0.34653 0.35363 0.35379 0.42229 0.44366 0.46075 0.46117 0.49078 0.49486 0.51642 0.55035 0.55505 -2.65573503e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.56616 2.60743 2.05032 2.05032 2.60741 2.53528 2.53531 3.04489 1.91446 1.91446 2.53264 2.07823 3.00218 2.53264 2.07820 3.00218 2.83731 2.07407 2.83732 2.07406 2.09257 2.09230 4.48252 1.85234 2.28542 2.14541 2.28540 1.85238 2.14539 1.82767 2.22753 2.22779 1.94600 2.20704 2.12921 1.94598 2.20698 2.12927 2.03645 2.11761 2.12859 2.03647 2.11760 2.12860 2.17064 2.10184 2.01052 2.17066 2.10183 2.01051 2.01995 1.90903 1.90075 1.90904 1.90078 1.81287 1.97155 1.97162 1.71505 1.96987 1.90881 1.90888 -3.13574 0.00051 -0.00020 3.13605 -0.01693 -3.11260 3.13010 0.03444 0.01607 3.11120 -3.13034 -0.03520 0.02612 3.12416 -3.09569 0.00235 -0.02579 -3.12332 3.09602 -0.00151 -0.44862 -2.71114 1.56166 2.71714 0.45462 -1.55576 3.10309 -0.01684 -0.00416 -3.12409 -2.25424 0.00917 2.13831 0.92352 -3.09626 -0.96711 -3.10338 0.01666 0.00420 3.12423 2.25419 -0.00919 -2.13829 -0.92323 3.09658 0.96747 -0.00170 2.16353 -2.14924 3.11925 -0.99871 0.97171 0.00168 -2.16355 2.14920 -3.11937 0.99859 -0.97185 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00006 -0.00002 -0.00000 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00003 -0.00000 -0.00000 -0.00003 0.00002 0.00002 -0.00013 0.00001 0.00001 0.00005 -0.00001 -0.00029 0.00005 -0.00001 -0.00029 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00032 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00010 -0.00011 0.00020 -0.00010 -0.00011 0.00020 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00006 0.00004 -0.00003 0.00004 -0.00003 -0.00008 -0.00009 -0.00008 -0.00003 0.00026 -0.00005 -0.00005 -0.00018 -0.00043 0.00011 -0.00013 0.00039 0.00053 0.00012 0.00026 0.00034 -0.00009 0.00013 -0.00031 -0.00017 -0.00031 0.00001 -0.00013 -0.00011 0.00030 -0.00029 0.00012 -0.00006 -0.00027 -0.00017 0.00016 -0.00006 0.00005 -0.00020 -0.00017 -0.00033 -0.00030 0.00059 0.00062 0.00070 0.00046 0.00049 0.00057 0.00021 0.00018 0.00033 0.00030 -0.00060 -0.00062 -0.00070 -0.00047 -0.00050 -0.00058 -0.00001 0.00011 0.00002 -0.00005 0.00008 -0.00001 0.00002 -0.00011 -0.00002 0.00005 -0.00008 0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00020 -0.00000 -0.00000 -0.00006 -0.00001 0.00032 -0.00006 -0.00001 0.00032 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00011 0.00007 -0.00018 0.00011 0.00007 -0.00018 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00008 0.00007 0.00007 -0.00016 -0.00021 0.00012 0.00013 0.00017 -0.00012 0.00001 -0.00028 0.00009 0.00012 0.00023 0.00026 0.00013 -0.00008 -0.00014 -0.00035 -0.00001 -0.00004 -0.00011 -0.00014 -0.00007 0.00013 0.00003 0.00023 0.00025 0.00041 0.00033 0.00013 0.00029 0.00021 0.00005 0.00011 0.00011 0.00017 -0.00013 -0.00015 -0.00004 -0.00007 -0.00009 0.00002 -0.00007 -0.00013 -0.00010 -0.00016 0.00012 0.00015 0.00004 0.00010 0.00012 0.00002 -0.00005 -0.00008 0.00000 -0.00011 -0.00014 -0.00006 0.00004 0.00008 -0.00001 0.00010 0.00013 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00029 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00005 0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00019 0.00005 0.00007 0.00008 -0.00001 -0.00055 0.00012 -0.00041 0.00047 0.00065 0.00035 0.00053 0.00047 -0.00017 -0.00001 -0.00066 -0.00018 -0.00035 -0.00010 -0.00027 -0.00018 0.00043 -0.00026 0.00035 0.00018 0.00014 0.00016 0.00028 0.00024 0.00026 -0.00016 -0.00006 -0.00023 -0.00013 0.00046 0.00047 0.00066 0.00039 0.00040 0.00059 0.00014 0.00005 0.00023 0.00014 -0.00047 -0.00048 -0.00066 -0.00037 -0.00038 -0.00056 -0.00006 0.00003 0.00002 -0.00016 -0.00006 -0.00007 0.00006 -0.00003 -0.00003 0.00015 0.00005 0.00006 2.56617 2.60743 2.05032 2.05032 2.60740 2.53529 2.53533 3.04495 1.91447 1.91446 2.53263 2.07822 3.00222 2.53262 2.07819 3.00221 2.83733 2.07407 2.83734 2.07407 2.09255 2.09231 4.48280 1.85236 2.28541 2.14540 2.28539 1.85240 2.14538 1.82771 2.22750 2.22779 1.94597 2.20705 2.12922 1.94595 2.20698 2.12928 2.03647 2.11757 2.12861 2.03649 2.11756 2.12863 2.17064 2.10184 2.01053 2.17066 2.10182 2.01052 2.01998 1.90906 1.90070 1.90907 1.90073 1.81287 1.97152 1.97160 1.71486 1.96992 1.90889 1.90896 -3.13575 -0.00004 -0.00008 3.13563 -0.01646 -3.11195 3.13045 0.03496 0.01654 3.11103 -3.13035 -0.03586 0.02594 3.12381 -3.09579 0.00208 -0.02597 -3.12289 3.09575 -0.00116 -0.44844 -2.71099 1.56182 2.71742 0.45486 -1.55551 3.10293 -0.01690 -0.00439 -3.12422 -2.25378 0.00964 2.13897 0.92391 -3.09586 -0.96652 -3.10324 0.01671 0.00443 3.12438 2.25371 -0.00966 -2.13895 -0.92361 3.09620 0.96691 -0.00176 2.16356 -2.14922 3.11910 -0.99877 0.97164 0.00174 -2.16358 2.14918 -3.11923 0.99864 -0.97179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.001689 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.654875e-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 R21 R22 R23 1 1 1 2 2 3 3 3 4 8 10 10 10 11 11 11 12 12 14 14 16 16 20 2 4 6 7 9 4 9 20 5 9 12 13 20 14 15 20 16 17 16 18 19 21 22 1.358 1.3798 1.085 1.085 1.3798 1.3416 1.3416 1.6113 1.0131 1.0131 1.3402 1.0998 1.5887 1.3402 1.0997 1.5887 1.5014 1.0975 1.5014 1.0975 1.1073 1.1072 2.372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 7 4 4 9 1 1 3 2 2 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 12 14 14 19 3 3 3 10 10 11 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 4 6 6 7 9 9 9 20 20 3 5 5 3 8 8 13 20 20 15 20 20 16 17 17 16 18 18 14 19 21 19 21 21 10 11 22 11 22 22 106.1315 130.9446 122.9229 130.9437 106.1335 122.9221 104.7178 127.6281 127.6432 111.4976 126.4542 121.9948 111.4967 126.4506 121.9981 116.6802 121.3304 121.959 116.6809 121.3293 121.9599 124.3685 120.4268 115.1941 124.3698 120.4261 115.1937 115.7345 109.3794 108.9052 109.3799 108.9069 103.8697 112.9612 112.9653 98.2651 112.8651 109.367 109.3706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 6 6 2 2 6 6 1 1 7 7 9 9 20 20 4 4 20 20 4 4 4 9 9 9 13 13 20 20 12 12 12 13 13 13 15 15 20 20 14 14 14 15 15 15 10 10 10 17 17 17 11 11 11 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 2 2 2 2 4 4 4 4 9 9 9 9 4 4 4 4 9 9 9 9 20 20 20 20 20 20 12 12 12 12 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 7 9 7 9 3 5 3 5 3 8 3 8 1 5 1 5 2 8 2 8 10 11 22 10 11 22 16 17 16 17 3 11 22 3 11 22 16 18 16 18 3 10 22 3 10 22 14 19 21 14 19 21 12 19 21 12 19 -179.6648 0.0289 -0.0114 179.6823 -0.9703 -178.3389 179.3416 1.973 0.9205 178.2587 -179.355 -2.0168 1.4967 179.0012 -177.3698 0.1347 -1.4776 -178.953 177.3887 -0.0868 -25.7041 -155.3367 89.4768 155.6805 26.0478 -89.1387 177.7939 -0.9649 -0.2383 -178.9972 -129.1585 0.5253 122.5161 52.9139 -177.4024 -55.4115 -177.8104 0.9544 0.2405 179.0054 129.1553 -0.5263 -122.5151 -52.8974 177.421 55.4322 -0.0973 123.9611 -123.1423 178.7199 -57.2216 55.675 0.0962 -123.962 123.1403 -178.7268 57.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0158150495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.2743,.6778,-.0002;-3.2742,-.678,0;-1.0972,.0001,.0002;-1.953,1.0787,.0002;-1.6247,2.0331,-.0029;-4.1013,1.3806,-.0004;-4.1011,-1.3809,.0002;-1.6242,-2.0331,.002;-1.9528,-1.0786,.0001;1.2457,1.3168,.0001;1.2456,-1.3167,-.0003;2.5952,1.2735,.0001;.793,2.3188,.0003;2.595,-1.2735,-.0003;.7929,-2.3187,-.0008;3.3917,-.0001,.0002;3.1874,2.1975,.0002;3.1871,-2.1976,-.0007;4.0796,.0001,-.8699;.4215,.0001,0;4.0789,-.0003,.8708;.3924,-.0002,2.2098; 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0.000000 1.357954 0.000000 2.249557 2.249550 0.000000 1.379795 2.188392 1.341611 0.000000 2.142741 3.171097 2.065566 1.013089 0.000000 1.084983 2.225375 3.273902 2.169873 2.573410 0.000000 2.225368 1.084984 3.273897 3.258062 4.220112 2.779984 0.000000 3.171084 2.142695 2.065614 3.094597 4.024123 4.220090 2.573338 0.000000 2.188410 1.379782 1.341630 2.124729 3.094593 3.258079 2.169854 1.013087 0.000000 4.474875 4.860563 2.667842 3.125891 2.856179 5.242801 5.904089 4.339415 3.925018 0.000000 4.860352 4.475853 2.667902 3.923979 4.337349 5.903516 5.244316 2.859678 3.127588 2.647497 0.000000 5.592003 5.893765 3.761501 4.297439 4.037949 6.355625 6.891302 5.155852 4.888070 1.340217 2.920371 0.000000 4.415098 5.080155 3.039526 3.046833 2.443418 5.003710 6.161575 4.968415 4.377700 1.099752 3.676394 2.080681 0.000000 5.892929 5.593418 3.761522 4.885891 5.151577 6.889651 6.358064 4.043607 4.300149 2.920346 1.340213 2.542899 4.018626 0.000000 5.080317 4.415896 3.039508 4.377296 4.967552 6.161613 5.004891 2.445564 3.047790 3.676391 1.099737 4.018645 4.648323 2.080674 0.000000 6.310944 6.312312 4.302436 5.143678 5.130598 7.190617 7.193129 5.136472 5.146592 2.514438 2.514453 1.501441 3.482296 1.501446 3.482302 0.000000 6.283105 6.742058 4.659954 4.978289 4.535196 6.929130 7.762185 6.187998 5.842903 2.119124 4.014261 1.097549 2.390187 3.516949 5.110869 2.204976 0.000000 6.741212 6.284746 4.659959 5.840639 6.183566 7.760440 6.932013 4.541486 4.981219 4.014236 2.119112 3.516945 5.110851 1.097547 2.390174 2.204974 4.390385 0.000000 6.657815 6.659709 4.842433 5.585172 5.583027 7.485965 7.489488 5.590924 5.589101 3.240227 3.240248 2.141008 4.122844 2.141017 4.122797 1.107342 2.532101 2.532065 0.000000 3.816324 3.816399 1.611285 2.652500 2.892340 4.781352 4.781480 2.892707 2.652688 1.588687 1.588683 2.556235 2.362831 2.556216 2.362825 3.016176 3.565858 3.565837 3.804419 0.000000 7.306078 7.307232 5.231243 6.091856 6.016549 8.188359 8.190513 6.021426 6.094250 3.230383 3.230403 2.134818 4.097131 2.134844 4.097210 1.107196 2.515362 2.515433 1.743528 3.795983 0.000000 4.737709 4.736010 3.053146 3.778131 3.915653 5.583502 5.580487 3.908422 3.774394 3.263415 3.263482 4.302417 3.500581 4.302463 3.500859 4.834705 5.129728 5.129843 5.831193 2.372045 5.226825 0.000000 C8H10BIN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.1531,-1.5697,-.6788;-3.1544,-1.5657,.6792;-1.0935,-.9721,.0005;-1.8758,-1.2153,-1.0619;-1.5421,-1.101,-2.0116;-3.9405,-1.7964,-1.3899;-3.9433,-1.7881,1.3901;-1.5468,-1.0872,2.0125;-1.8781,-1.2084,1.0628;1.2209,-.8788,-1.3232;1.2209,-.8777,1.3243;2.4071,-1.5005,-1.2707;.8358,-.6337,-2.3237;2.4071,-1.4994,1.2722;.8357,-.6319,2.3246;3.1139,-1.8716,.001;2.9417,-1.757,-2.1943;2.9416,-1.7551,2.1961;3.3225,-2.9592,.0014;.4397,-.4766,.0004;4.1196,-1.4085,.0007;.0423,1.8619,-.0008; 0.6029844 0.5694892 0.3576151 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= 243 243 243 243 243 MxSgAt= 22 MxSgA2= 22. 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= 243 243 243 243 243 MxSgAt= 22 MxSgA2= 22. 1 -2.57147476e+00 -9.48535822e-01 -5.95205760e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 7 1 1 1 1 7 6 6 6 1 6 1 6 1 1 1 5 1 53 0.000755115 -0.000644519 0.002278574 0.000752591 0.000632790 0.002291759 -0.066874165 -0.000015718 -0.020418597 0.012804046 -0.020505984 -0.007564260 0.001497419 0.001761793 0.000574844 0.000489610 0.000199479 0.000425734 0.000494405 -0.000208989 0.000435803 0.001453226 -0.001658408 0.000481120 0.012804152 0.020435920 -0.007382528 0.025818673 0.019624205 -0.036754279 0.025823774 -0.019600324 -0.036786165 -0.008049354 0.002911034 -0.010129250 -0.000825895 -0.000937782 0.001179304 -0.008050491 -0.002910106 -0.010126634 -0.000832870 0.000939620 0.001188514 0.002956040 -0.000000332 -0.000741241 -0.001520122 -0.000314302 0.002404711 -0.001519502 0.000314057 0.002400788 0.000102114 -0.000006877 0.000662371 0.023351689 -0.000007376 0.025802528 -0.001505118 0.000007894 0.001045338 -0.019925336 -0.000016076 0.088731567 0.088731567 0.017780753 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -742.569364750136 -742.569372854041 -0.000008103905 -742.569373531012 -0.000000676971 -742.569373557726 -0.000000026715 -742.569373573421 -0.000000015694 -742.569373573975 -0.000000000555 -742.569373574074 -0.000000000099 -742.569373574083 -0.000000000009 -742.569373574 8 5.533212994053e+02 -3.275900179341e+03 1.173107002845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572739838 LenY= 1572680348 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) PT3358.500S 2024-09-26T03:10:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C N H H H H N C C C H C H C H H H B H I 0.051774 0.051841 0.303520 -0.152848 0.178524 0.068550 0.068550 0.178590 -0.152946 0.015388 0.015491 -0.109174 -0.008235 -0.109204 -0.008250 0.061811 0.008179 0.008178 0.036683 -0.412667 0.037830 -0.131586 -0.00000 -14.54676 -14.54673 -10.39648 -10.38062 -10.37998 -10.28664 -10.28176 -10.28171 -10.25763 -10.25757 -6.88687 -6.83387 -4.90475 -4.89636 -4.89631 -1.93889 -1.93640 -1.93633 -1.92917 -1.92917 -1.18258 -1.04260 -0.90611 -0.88841 -0.81001 -0.79351 -0.76795 -0.75691 -0.72028 -0.69214 -0.63533 -0.62542 -0.60752 -0.58901 -0.57763 -0.56952 -0.55988 -0.52354 -0.49816 -0.48926 -0.46218 -0.44663 -0.42829 -0.41920 -0.39162 -0.35338 -0.34025 -0.32477 -0.28760 -0.27919 -0.27727 0.03651 0.06438 0.09111 0.09901 0.11020 0.13770 0.14548 0.16349 0.16533 0.18845 0.19898 0.20636 0.22962 0.23423 0.25061 0.25501 0.25780 0.26010 0.28754 0.30253 0.32182 0.33718 0.35512 0.38387 0.39650 0.41172 0.41453 0.45064 0.46528 0.49020 0.49212 0.50438 0.51385 0.51805 0.51830 0.52258 0.53409 0.54069 0.55228 0.56839 0.57595 0.58335 0.59401 0.60616 0.61543 0.62407 0.62833 0.66097 0.66556 0.66573 0.67512 0.69897 0.70442 0.72257 0.73286 0.73669 0.74105 0.75930 0.76287 0.76779 0.77947 0.78910 0.79404 0.80880 0.81222 0.81429 0.82968 0.83362 0.83959 0.85197 0.88545 0.89073 0.90689 0.93409 0.95761 0.96095 0.98998 1.01470 1.01888 1.03502 1.08983 1.09762 1.11200 1.15055 1.19683 1.21568 1.22035 1.24854 1.26794 1.28876 1.32871 1.33349 1.34139 1.37032 1.37352 1.40241 1.41592 1.49028 1.49663 1.53499 1.63319 1.64673 1.65998 1.66411 1.67398 1.69223 1.73105 1.74819 1.77295 1.77581 1.77660 1.84057 1.86693 1.86786 1.87322 1.87753 1.90157 1.93048 1.94277 1.95891 1.96359 1.97528 1.98373 1.98755 1.99343 1.99497 2.06004 2.07943 2.08492 2.08515 2.10066 2.13591 2.17592 2.18326 2.19996 2.20801 2.22715 2.23751 2.25362 2.27941 2.31904 2.40049 2.41408 2.42449 2.43702 2.43836 2.50413 2.50612 2.54351 2.56165 2.58345 2.62532 2.72067 2.72608 2.74348 2.75504 2.76829 2.79156 2.79556 2.84070 2.89308 2.91797 2.93866 2.96328 2.98890 3.02743 3.06776 3.07451 3.10489 3.16575 3.27783 3.39226 3.45424 3.59953 3.68269 18.89349 18.91104 19.16522 56.69247 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 22 C C C N H H H H N C C C H C H C H H H B H I 0.049459 0.049505 0.245811 -0.121408 0.182268 0.072760 0.072771 0.182356 -0.121234 0.003224 0.003895 -0.119736 0.001873 -0.119857 0.001726 0.065680 0.013002 0.013001 0.038869 -0.286023 0.047691 -0.275634 -0.00000 -2.31978714e+00 -2.28086115e+00 8.29836548e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8963 -5.7974 0.0021 8.2690 -74.2658 -97.2102 -81.2967 7.2399 -0.0179 0.0467 9.9918 -12.9526 2.9609 7.2399 -0.0179 0.0467 -56.0957 89.7309 -0.0213 -11.7687 -11.2117 0.0588 -28.6929 13.7165 -0.1299 -0.0782 -1801.4666 -1394.9521 -483.1389 102.3403 -0.2743 16.3519 0.1742 -0.1144 0.1841 -524.3975 -371.4640 -313.6133 0.1438 0.2413 37.1137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -742.5693736 7.722E-9 2.258E-5 6.96098,2.2013996,-9.1623796,0.0090552,6.0606976,-0.0206567 C01 [X(C8H10B1I1N2)] -2.2247207 0.0013035 -2.37368 0.000014474 -0.000004532 -0.000042503 -0.000020694 0.000004779 0.000078608 -0.000048685 -0.000002198 -0.000007239 -0.000001525 0.000029166 0.000020082 -0.000006318 0.000003536 0.000020275 0.000007394 0.000000124 -0.000015746 0.000003286 -0.000000322 -0.000002630 -0.000005052 -0.000003384 0.000012790 0.000017946 -0.000028178 -0.000052136 0.000062021 0.000047053 -0.000021033 0.000066311 -0.000045252 -0.000023248 -0.000021095 0.000007934 0.000004103 -0.000005818 -0.000004231 0.000001607 -0.000021871 -0.000007935 0.000004653 -0.000005826 0.000004896 0.000000299 0.000004274 -0.000000191 -0.000021131 -0.000000820 0.000003389 0.000001635 -0.000000804 -0.000003244 0.000001133 -0.000004846 0.000000165 0.000007637 -0.000020951 -0.000000745 0.000021794 0.000003739 0.000000340 0.000005574 -0.000015136 -0.000001171 0.000005477 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.0776,.6791,-.3907;-3.0788,-.6788,-.3882;-1.044,-.0005,.2898;-1.8159,1.0621,.016;-1.4874,2.0117,.1449;-3.8553,1.3904,-.6485;-3.8579,-1.3896,-.6433;-1.4918,-2.0124,.1541;-1.8181,-1.0627,.0205;1.2644,1.3235,.4789;1.2649,-1.324,.4773;2.475,1.2718,-.0938;.8694,2.3237,.7092;2.4754,-1.2711,-.0955;.8701,-2.3246,.706;3.1966,.0007,-.4372;3.0194,2.1958,-.3272;3.0201,-2.1946,-.3302;3.4495,.0014,-1.5153;.4677,-.0006,.8475;4.1825,.0005,.0667;-.0249,-.0021,3.1678; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 60 C1[X(C8H10BIN2)] 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 0 0 0 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.0776,.6791,-.3907;-3.0788,-.6788,-.3882;-1.044,-.0005,.2898;-1.8159,1.0621,.016;-1.4874,2.0117,.1449;-3.8553,1.3904,-.6485;-3.8579,-1.3896,-.6433;-1.4918,-2.0124,.1541;-1.8181,-1.0627,.0205;1.2644,1.3235,.4789;1.2649,-1.324,.4773;2.475,1.2718,-.0938;.8694,2.3237,.7092;2.4754,-1.2711,-.0955;.8701,-2.3246,.706;3.1966,.0007,-.4372;3.0194,2.1958,-.3272;3.0201,-2.1946,-.3302;3.4495,.0014,-1.5153;.4677,-.0006,.8475;4.1825,.0005,.0667;-.0249,-.0021,3.1678; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 14 1 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 127 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 126.9004000 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 5 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53I_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 3 4 8 10 10 10 11 11 11 12 12 14 14 16 16 20 2 4 6 7 9 4 9 20 5 9 12 13 20 14 15 20 16 17 16 18 19 21 22 1.358 1.3798 1.085 1.085 1.3798 1.3416 1.3416 1.6113 1.0131 1.0131 1.3402 1.0998 1.5887 1.3402 1.0997 1.5887 1.5014 1.0975 1.5014 1.0975 1.1073 1.1072 2.372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 7 4 4 9 1 1 3 2 2 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 12 14 14 19 3 3 3 10 10 11 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 4 6 6 7 9 9 9 20 20 3 5 5 3 8 8 13 20 20 15 20 20 16 17 17 16 18 18 14 19 21 19 21 21 10 11 22 11 22 22 106.1315 130.9446 122.9229 130.9437 106.1335 122.9221 104.7178 127.6281 127.6432 111.4976 126.4542 121.9948 111.4967 126.4506 121.9981 116.6802 121.3304 121.959 116.6809 121.3293 121.9599 124.3685 120.4268 115.1941 124.3698 120.4261 115.1937 115.7345 109.3794 108.9052 109.3799 108.9069 103.8697 112.9612 112.9653 98.2651 112.8651 109.367 109.3706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 6 6 2 2 6 6 1 1 7 7 9 9 20 20 4 4 20 20 4 4 4 9 9 9 13 13 20 20 12 12 12 13 13 13 15 15 20 20 14 14 14 15 15 15 10 10 10 17 17 17 11 11 11 18 18 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 2 2 2 2 4 4 4 4 9 9 9 9 4 4 4 4 9 9 9 9 20 20 20 20 20 20 12 12 12 12 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 16 16 16 7 9 7 9 3 5 3 5 3 8 3 8 1 5 1 5 2 8 2 8 10 11 22 10 11 22 16 17 16 17 3 11 22 3 11 22 16 18 16 18 3 10 22 3 10 22 14 19 21 14 19 21 12 19 21 12 19 21 -179.6648 0.0289 -0.0114 179.6823 -0.9703 -178.3389 179.3416 1.973 0.9205 178.2587 -179.355 -2.0168 1.4967 179.0012 -177.3698 0.1347 -1.4776 -178.953 177.3887 -0.0868 -25.7041 -155.3367 89.4768 155.6805 26.0478 -89.1387 177.7939 -0.9649 -0.2383 -178.9972 -129.1585 0.5253 122.5161 52.9139 -177.4024 -55.4115 -177.8104 0.9544 0.2405 179.0054 129.1553 -0.5263 -122.5151 -52.8974 177.421 55.4322 -0.0973 123.9611 -123.1423 178.7199 -57.2216 55.675 0.0962 -123.962 123.1403 -178.7268 57.215 -55.6827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00113 0.00160 0.00547 0.00863 0.00893 0.01113 0.01146 0.01274 0.01672 0.01792 0.01843 0.01960 0.02046 0.02413 0.04379 0.04441 0.04896 0.05354 0.05578 0.05597 0.08236 0.09109 0.09642 0.09881 0.10084 0.10514 0.10667 0.11029 0.11136 0.11477 0.11995 0.12323 0.13401 0.14984 0.15318 0.19494 0.21105 0.23381 0.23939 0.24075 0.26483 0.29975 0.30733 0.32317 0.33275 0.34420 0.34530 0.35015 0.35172 0.36780 0.38495 0.38607 0.43008 0.46327 0.47761 0.48284 0.48505 0.56835 0.60378 0.63749 Angle between quadratic step and forces= 76.42 degrees. 1 2 3 0.00200090 0.00000233 0.00000000 0.00000162 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.56616 2.60743 2.05032 2.05032 2.60741 2.53528 2.53531 3.04489 1.91446 1.91446 2.53264 2.07823 3.00218 2.53264 2.07820 3.00218 2.83731 2.07407 2.83732 2.07406 2.09257 2.09230 4.48252 1.85234 2.28542 2.14541 2.28540 1.85238 2.14539 1.82767 2.22753 2.22779 1.94600 2.20704 2.12921 1.94598 2.20698 2.12927 2.03645 2.11761 2.12859 2.03647 2.11760 2.12860 2.17064 2.10184 2.01052 2.17066 2.10183 2.01051 2.01995 1.90903 1.90075 1.90904 1.90078 1.81287 1.97155 1.97162 1.71505 1.96987 1.90881 1.90888 -3.13574 0.00051 -0.00020 3.13605 -0.01693 -3.11260 3.13010 0.03444 0.01607 3.11120 -3.13034 -0.03520 0.02612 3.12416 -3.09569 0.00235 -0.02579 -3.12332 3.09602 -0.00151 -0.44862 -2.71114 1.56166 2.71714 0.45462 -1.55576 3.10309 -0.01684 -0.00416 -3.12409 -2.25424 0.00917 2.13831 0.92352 -3.09626 -0.96711 -3.10338 0.01666 0.00420 3.12423 2.25419 -0.00919 -2.13829 -0.92323 3.09658 0.96747 -0.00170 2.16353 -2.14924 3.11925 -0.99871 0.97171 0.00168 -2.16355 2.14920 -3.11937 0.99859 -0.97185 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00006 -0.00002 -0.00000 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 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0.00017 -0.00061 0.00004 -0.00075 0.00046 0.00044 0.00058 0.00057 0.00059 -0.00093 -0.00011 -0.00164 -0.00009 -0.00008 -0.00004 -0.00003 -0.00031 0.00114 -0.00037 0.00108 0.00299 0.00305 0.00295 0.00306 0.00312 0.00302 -0.00013 -0.00004 -0.00011 -0.00003 0.00054 0.00056 0.00082 0.00055 0.00057 0.00083 -0.00019 -0.00017 0.00016 0.00018 -0.00062 -0.00058 -0.00080 -0.00025 -0.00021 -0.00043 -0.00035 -0.00034 -0.00032 -0.00043 -0.00043 -0.00041 0.00032 0.00032 0.00028 0.00030 0.00030 0.00025 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00016 0.00001 0.00000 -0.00004 0.00001 0.00023 -0.00004 -0.00003 0.00021 0.00004 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00012 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00006 -0.00023 0.00017 -0.00004 0.00006 -0.00002 -0.00007 -0.00004 0.00005 0.00008 0.00002 -0.00010 0.00010 -0.00001 -0.00009 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00000 -0.00001 0.00004 -0.00003 0.00008 -0.00027 -0.00007 0.00010 0.00019 0.00017 -0.00061 0.00004 -0.00075 0.00046 0.00044 0.00058 0.00057 0.00059 -0.00093 -0.00011 -0.00164 -0.00009 -0.00008 -0.00004 -0.00003 -0.00031 0.00114 -0.00037 0.00108 0.00299 0.00305 0.00295 0.00306 0.00312 0.00302 -0.00013 -0.00004 -0.00012 -0.00003 0.00054 0.00056 0.00082 0.00055 0.00057 0.00083 -0.00019 -0.00017 0.00016 0.00018 -0.00062 -0.00058 -0.00080 -0.00025 -0.00021 -0.00043 -0.00035 -0.00034 -0.00032 -0.00043 -0.00043 -0.00041 0.00032 0.00032 0.00028 0.00030 0.00030 0.00025 2.56616 2.60746 2.05032 2.05032 2.60741 2.53527 2.53535 3.04504 1.91447 1.91446 2.53261 2.07824 3.00241 2.53259 2.07817 3.00239 2.83735 2.07408 2.83737 2.07407 2.09254 2.09231 4.48263 1.85235 2.28542 2.14540 2.28538 1.85242 2.14536 1.82773 2.22730 2.22796 1.94596 2.20710 2.12919 1.94591 2.20694 2.12932 2.03654 2.11763 2.12849 2.03657 2.11759 2.12851 2.17064 2.10183 2.01053 2.17069 2.10180 2.01051 2.01997 1.90902 1.90071 1.90904 1.90078 1.81291 1.97151 1.97170 1.71478 1.96980 1.90892 1.90906 -3.13557 -0.00010 -0.00016 3.13530 -0.01648 -3.11216 3.13068 0.03501 0.01666 3.11027 -3.13045 -0.03684 0.02603 3.12408 -3.09573 0.00233 -0.02610 -3.12218 3.09565 -0.00044 -0.44563 -2.70809 1.56461 2.72019 0.45774 -1.55274 3.10296 -0.01688 -0.00427 -3.12412 -2.25370 0.00973 2.13913 0.92407 -3.09569 -0.96628 -3.10357 0.01649 0.00436 3.12442 2.25356 -0.00977 -2.13909 -0.92348 3.09637 0.96705 -0.00205 2.16319 -2.14956 3.11882 -0.99913 0.97131 0.00200 -2.16322 2.14948 -3.11907 0.99889 -0.97159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.009400 0.002001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.917723e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 243 A 230 A 230 412 243 51 51 806.9183518242 22 22 22 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 -0.0158483068 0.000000 1.357954 0.000000 2.249557 2.249550 0.000000 1.379795 2.188392 1.341611 0.000000 2.142741 3.171097 2.065566 1.013089 0.000000 1.084983 2.225375 3.273902 2.169873 2.573410 0.000000 2.225368 1.084984 3.273897 3.258062 4.220112 2.779984 0.000000 3.171084 2.142695 2.065614 3.094597 4.024123 4.220090 2.573338 0.000000 2.188410 1.379782 1.341630 2.124729 3.094593 3.258079 2.169854 1.013087 0.000000 4.474875 4.860563 2.667842 3.125891 2.856179 5.242801 5.904089 4.339415 3.925018 0.000000 4.860352 4.475853 2.667902 3.923979 4.337349 5.903516 5.244316 2.859678 3.127588 2.647497 0.000000 5.592003 5.893765 3.761501 4.297439 4.037949 6.355625 6.891302 5.155852 4.888070 1.340217 2.920371 0.000000 4.415098 5.080155 3.039526 3.046833 2.443418 5.003710 6.161575 4.968415 4.377700 1.099752 3.676394 2.080681 0.000000 5.892929 5.593418 3.761522 4.885891 5.151577 6.889651 6.358064 4.043607 4.300149 2.920346 1.340213 2.542899 4.018626 0.000000 5.080317 4.415896 3.039508 4.377296 4.967552 6.161613 5.004891 2.445564 3.047790 3.676391 1.099737 4.018645 4.648323 2.080674 0.000000 6.310944 6.312312 4.302436 5.143678 5.130598 7.190617 7.193129 5.136472 5.146592 2.514438 2.514453 1.501441 3.482296 1.501446 3.482302 0.000000 6.283105 6.742058 4.659954 4.978289 4.535196 6.929130 7.762185 6.187998 5.842903 2.119124 4.014261 1.097549 2.390187 3.516949 5.110869 2.204976 0.000000 6.741212 6.284746 4.659959 5.840639 6.183566 7.760440 6.932013 4.541486 4.981219 4.014236 2.119112 3.516945 5.110851 1.097547 2.390174 2.204974 4.390385 0.000000 6.657815 6.659709 4.842433 5.585172 5.583027 7.485965 7.489488 5.590924 5.589101 3.240227 3.240248 2.141008 4.122844 2.141017 4.122797 1.107342 2.532101 2.532065 0.000000 3.816324 3.816399 1.611285 2.652500 2.892340 4.781352 4.781480 2.892707 2.652688 1.588687 1.588683 2.556235 2.362831 2.556216 2.362825 3.016176 3.565858 3.565837 3.804419 0.000000 7.306078 7.307232 5.231243 6.091856 6.016549 8.188359 8.190513 6.021426 6.094250 3.230383 3.230403 2.134818 4.097131 2.134844 4.097210 1.107196 2.515362 2.515433 1.743528 3.795983 0.000000 4.737709 4.736010 3.053146 3.778131 3.915653 5.583502 5.580487 3.908422 3.774394 3.263415 3.263482 4.302417 3.500581 4.302463 3.500859 4.834705 5.129728 5.129843 5.831193 2.372045 5.226825 0.000000 C8H10BIN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.1531,-1.5697,-.6788;-3.1544,-1.5657,.6792;-1.0935,-.9721,.0005;-1.8758,-1.2153,-1.0619;-1.5421,-1.101,-2.0116;-3.9405,-1.7964,-1.3899;-3.9433,-1.7881,1.3901;-1.5468,-1.0872,2.0125;-1.8781,-1.2084,1.0628;1.2209,-.8788,-1.3232;1.2209,-.8777,1.3243;2.4071,-1.5005,-1.2707;.8358,-.6337,-2.3237;2.4071,-1.4994,1.2722;.8357,-.6319,2.3246;3.1139,-1.8716,.001;2.9417,-1.757,-2.1943;2.9416,-1.7551,2.1961;3.3225,-2.9592,.0014;.4397,-.4766,.0004;4.1196,-1.4085,.0007;.0423,1.8619,-.0008; 0.6029844 0.5694892 0.3576151 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= 243 243 243 243 243 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -742.569373574079 -742.569373574 1 5.533212991056e+02 -3.275900175607e+03 1.173106999410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572739838 LenY= 1572680348 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6571 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=724742523. 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= 26565 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.32D-14 1.45D-09 XBig12= 7.58D+01 4.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.32D-14 1.45D-09 XBig12= 6.63D+00 5.04D-01. 66 vectors produced by pass 2 Test12= 1.32D-14 1.45D-09 XBig12= 2.03D-01 1.17D-01. 66 vectors produced by pass 3 Test12= 1.32D-14 1.45D-09 XBig12= 3.02D-03 8.49D-03. 66 vectors produced by pass 4 Test12= 1.32D-14 1.45D-09 XBig12= 2.57D-05 7.35D-04. 66 vectors produced by pass 5 Test12= 1.32D-14 1.45D-09 XBig12= 1.73D-07 6.62D-05. 64 vectors produced by pass 6 Test12= 1.32D-14 1.45D-09 XBig12= 9.40D-10 4.25D-06. 21 vectors produced by pass 7 Test12= 1.32D-14 1.45D-09 XBig12= 4.58D-12 2.46D-07. 3 vectors produced by pass 8 Test12= 1.32D-14 1.45D-09 XBig12= 2.08D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 484 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.744 -14.642 134.951 0.001 0.046 114.796 167.331 -17.184 151.882 -0.008 0.072 140.183 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1276.900S 2024-09-26T03:12:07.000 -14.54676 -14.54673 -10.39648 -10.38062 -10.37998 -10.28664 -10.28176 -10.28171 -10.25763 -10.25757 -6.88687 -6.83387 -4.90475 -4.89636 -4.89631 -1.93889 -1.93640 -1.93633 -1.92917 -1.92917 -1.18258 -1.04260 -0.90611 -0.88841 -0.81001 -0.79351 -0.76795 -0.75691 -0.72028 -0.69214 -0.63533 -0.62542 -0.60752 -0.58901 -0.57763 -0.56952 -0.55988 -0.52354 -0.49816 -0.48926 -0.46218 -0.44663 -0.42829 -0.41920 -0.39162 -0.35338 -0.34025 -0.32477 -0.28760 -0.27919 -0.27727 0.03651 0.06438 0.09111 0.09901 0.11020 0.13770 0.14548 0.16349 0.16533 0.18845 0.19898 0.20636 0.22962 0.23423 0.25061 0.25501 0.25780 0.26010 0.28754 0.30253 0.32182 0.33718 0.35512 0.38387 0.39650 0.41172 0.41453 0.45064 0.46528 0.49020 0.49212 0.50438 0.51385 0.51805 0.51830 0.52258 0.53409 0.54069 0.55228 0.56839 0.57595 0.58335 0.59401 0.60616 0.61543 0.62407 0.62833 0.66097 0.66556 0.66573 0.67512 0.69897 0.70442 0.72257 0.73286 0.73669 0.74105 0.75930 0.76287 0.76779 0.77947 0.78910 0.79404 0.80880 0.81222 0.81429 0.82968 0.83362 0.83959 0.85197 0.88545 0.89073 0.90689 0.93409 0.95761 0.96095 0.98998 1.01470 1.01888 1.03502 1.08983 1.09762 1.11200 1.15055 1.19683 1.21568 1.22035 1.24854 1.26794 1.28876 1.32871 1.33349 1.34139 1.37032 1.37352 1.40241 1.41592 1.49028 1.49663 1.53499 1.63319 1.64673 1.65998 1.66411 1.67398 1.69223 1.73105 1.74819 1.77295 1.77581 1.77660 1.84057 1.86693 1.86786 1.87322 1.87753 1.90157 1.93048 1.94277 1.95891 1.96359 1.97528 1.98373 1.98755 1.99343 1.99497 2.06004 2.07943 2.08492 2.08515 2.10066 2.13591 2.17592 2.18326 2.19996 2.20801 2.22715 2.23751 2.25362 2.27941 2.31904 2.40049 2.41408 2.42449 2.43702 2.43836 2.50413 2.50612 2.54351 2.56165 2.58345 2.62532 2.72067 2.72608 2.74348 2.75504 2.76829 2.79156 2.79556 2.84070 2.89308 2.91797 2.93866 2.96328 2.98890 3.02743 3.06776 3.07451 3.10489 3.16575 3.27783 3.39226 3.45424 3.59953 3.68269 18.89349 18.91104 19.16522 56.69247 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 22 C C C N H H H H N C C C H C H C H H H B H I 0.049459 0.049506 0.245810 -0.121408 0.182268 0.072760 0.072771 0.182356 -0.121234 0.003224 0.003895 -0.119737 0.001873 -0.119857 0.001726 0.065680 0.013002 0.013001 0.038869 -0.286023 0.047691 -0.275634 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 12 14 16 20 22 C C C N N C C C C C B I 0.122220 0.122276 0.245810 0.060860 0.061122 0.005097 0.005621 -0.106735 -0.106855 0.152241 -0.286023 -0.275634 0.00000 -2.31978813e+00 -2.28086130e+00 8.29901712e-04 1.62743661e+02 -1.46415874e+01 1.34951311e+02 7.96507663e-04 4.57142971e-02 1.14796340e+02 -30.7355 -9.4546 -0.0002 0.0003 0.0005 2.0773 6.7483 44.5401 68.7133 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 58 59 60 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1.1250404 -0.1297744 -0.0000261 -0.0223583 0.0000084 0.0187987 -0.0000304 -0.1017945 -0.0000474 0.0571161 -0.5397861 -0.0001154 0.0975289 -0.0001212 -0.3387319 0.0005966 0.1115162 0.0003598 -1.0396525 163.8920092|0.0251794|114.7964691|-13.4588727|-0.0688782|133.8028339 0.000014472 -0.000004566 -0.000042505 -0.000020692 0.000004811 0.000078610 -0.000048659 -0.000002201 -0.000007233 -0.000001567 0.000029183 0.000020070 -0.000006315 0.000003531 0.000020276 0.000007414 0.000000109 -0.000015739 0.000003306 -0.000000306 -0.000002621 -0.000005050 -0.000003376 0.000012789 0.000017902 -0.000028194 -0.000052152 0.000062019 0.000047037 -0.000021038 0.000066314 -0.000045235 -0.000023257 -0.000021125 0.000007931 0.000004118 -0.000005814 -0.000004227 0.000001607 -0.000021897 -0.000007933 0.000004666 -0.000005824 0.000004891 0.000000300 0.000004292 -0.000000196 -0.000021129 -0.000000811 0.000003397 0.000001637 -0.000000798 -0.000003248 0.000001136 -0.000004836 0.000000165 0.000007621 -0.000020918 -0.000000743 0.000021795 0.000003730 0.000000340 0.000005575 -0.000015143 -0.000001171 0.000005472 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.0776,.6791,-.3907;-3.0788,-.6788,-.3882;-1.044,-.0005,.2898;-1.8159,1.0621,.016;-1.4874,2.0117,.1449;-3.8553,1.3904,-.6485;-3.8579,-1.3896,-.6433;-1.4918,-2.0124,.1541;-1.8181,-1.0627,.0205;1.2644,1.3235,.4789;1.2649,-1.324,.4773;2.475,1.2718,-.0938;.8694,2.3237,.7092;2.4754,-1.2711,-.0955;.8701,-2.3246,.706;3.1966,.0007,-.4372;3.0194,2.1958,-.3272;3.0201,-2.1946,-.3302;3.4495,.0014,-1.5153;.4677,-.0006,.8475;4.1825,.0005,.0667;-.0249,-.0021,3.1678; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C8H10BIN2)] 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 0 0 0 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.0776,.6791,-.3907;-3.0788,-.6788,-.3882;-1.044,-.0005,.2898;-1.8159,1.0621,.016;-1.4874,2.0117,.1449;-3.8553,1.3904,-.6485;-3.8579,-1.3896,-.6433;-1.4918,-2.0124,.1541;-1.8181,-1.0627,.0205;1.2644,1.3235,.4789;1.2649,-1.324,.4773;2.475,1.2718,-.0938;.8694,2.3237,.7092;2.4754,-1.2711,-.0955;.8701,-2.3246,.706;3.1966,.0007,-.4372;3.0194,2.1958,-.3272;3.0201,-2.1946,-.3302;3.4495,.0014,-1.5153;.4677,-.0006,.8475;4.1825,.0005,.0667;-.0249,-.0021,3.1678; chk=53I_opt.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 14 1 1 1 1 14 12 12 12 1 12 1 12 1 1 1 11 1 127 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 126.9004000 0 0 0 2 1 1 1 1 2 0 0 0 1 0 1 0 1 1 1 3 1 5 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "53I_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 605 A 531 A 531 840 605 51 51 806.9183518242 22 22 22 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 -0.0158483068 0.000000 1.357954 0.000000 2.249557 2.249550 0.000000 1.379795 2.188392 1.341611 0.000000 2.142741 3.171097 2.065566 1.013089 0.000000 1.084983 2.225375 3.273902 2.169873 2.573410 0.000000 2.225368 1.084984 3.273897 3.258062 4.220112 2.779984 0.000000 3.171084 2.142695 2.065614 3.094597 4.024123 4.220090 2.573338 0.000000 2.188410 1.379782 1.341630 2.124729 3.094593 3.258079 2.169854 1.013087 0.000000 4.474875 4.860563 2.667842 3.125891 2.856179 5.242801 5.904089 4.339415 3.925018 0.000000 4.860352 4.475853 2.667902 3.923979 4.337349 5.903516 5.244316 2.859678 3.127588 2.647497 0.000000 5.592003 5.893765 3.761501 4.297439 4.037949 6.355625 6.891302 5.155852 4.888070 1.340217 2.920371 0.000000 4.415098 5.080155 3.039526 3.046833 2.443418 5.003710 6.161575 4.968415 4.377700 1.099752 3.676394 2.080681 0.000000 5.892929 5.593418 3.761522 4.885891 5.151577 6.889651 6.358064 4.043607 4.300149 2.920346 1.340213 2.542899 4.018626 0.000000 5.080317 4.415896 3.039508 4.377296 4.967552 6.161613 5.004891 2.445564 3.047790 3.676391 1.099737 4.018645 4.648323 2.080674 0.000000 6.310944 6.312312 4.302436 5.143678 5.130598 7.190617 7.193129 5.136472 5.146592 2.514438 2.514453 1.501441 3.482296 1.501446 3.482302 0.000000 6.283105 6.742058 4.659954 4.978289 4.535196 6.929130 7.762185 6.187998 5.842903 2.119124 4.014261 1.097549 2.390187 3.516949 5.110869 2.204976 0.000000 6.741212 6.284746 4.659959 5.840639 6.183566 7.760440 6.932013 4.541486 4.981219 4.014236 2.119112 3.516945 5.110851 1.097547 2.390174 2.204974 4.390385 0.000000 6.657815 6.659709 4.842433 5.585172 5.583027 7.485965 7.489488 5.590924 5.589101 3.240227 3.240248 2.141008 4.122844 2.141017 4.122797 1.107342 2.532101 2.532065 0.000000 3.816324 3.816399 1.611285 2.652500 2.892340 4.781352 4.781480 2.892707 2.652688 1.588687 1.588683 2.556235 2.362831 2.556216 2.362825 3.016176 3.565858 3.565837 3.804419 0.000000 7.306078 7.307232 5.231243 6.091856 6.016549 8.188359 8.190513 6.021426 6.094250 3.230383 3.230403 2.134818 4.097131 2.134844 4.097210 1.107196 2.515362 2.515433 1.743528 3.795983 0.000000 4.737709 4.736010 3.053146 3.778131 3.915653 5.583502 5.580487 3.908422 3.774394 3.263415 3.263482 4.302417 3.500581 4.302463 3.500859 4.834705 5.129728 5.129843 5.831193 2.372045 5.226825 0.000000 C8H10BIN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.81447000000003 AuxInfo=1/0/N:16,12,14,10,11,1,2,3,20,22,4,9/E:(2,3)(4,5)(6,7)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:22nC3C3C3NHHHHNC3C3C3HC3HCHHHB4HI/rB:s1;;s1s3;s4;s1;s2;;s2s3s8;;;s10;s10;s11;s11;s12s14;s12;s14;s16;s3s10s11;s16;s20;/rC:-3.1531,-1.5697,-.6788;-3.1544,-1.5657,.6792;-1.0935,-.9721,.0005;-1.8758,-1.2153,-1.0619;-1.5421,-1.101,-2.0116;-3.9405,-1.7964,-1.3899;-3.9433,-1.7881,1.3901;-1.5468,-1.0872,2.0125;-1.8781,-1.2084,1.0628;1.2209,-.8788,-1.3232;1.2209,-.8777,1.3243;2.4071,-1.5005,-1.2707;.8358,-.6337,-2.3237;2.4071,-1.4994,1.2722;.8357,-.6319,2.3246;3.1139,-1.8716,.001;2.9417,-1.757,-2.1943;2.9416,-1.7551,2.1961;3.3225,-2.9592,.0014;.4397,-.4766,.0004;4.1196,-1.4085,.0007;.0423,1.8619,-.0008; 0.6029844 0.5694892 0.3576151 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= 602 602 602 602 602 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -742.823589626658 -742.879779868323 -0.056190241665 -743.053957770933 -0.174177902611 -743.054409414426 -0.000451643493 -743.054446015279 -0.000036600853 -743.054449574154 -0.000003558875 -743.054449951892 -0.000000377738 -743.054450007407 -0.000000055515 -743.054450018816 -0.000000011409 -743.054450019742 -0.000000000926 -743.054450019898 -0.000000000156 -743.054450019899 -0.000000000001 -743.054450019898 0.000000000001 -743.054450020 13 5.562810044153e+02 -3.279663873885e+03 1.173425915933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572118978 LenY= 1571752348 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. PT2135.800S 2024-09-26T03:15:12.000 -14.53427 -14.53424 -10.38551 -10.36747 -10.36671 -10.27682 -10.27184 -10.27180 -10.24730 -10.24729 -6.89234 -6.82865 -4.90844 -4.90226 -4.90225 -1.94312 -1.94127 -1.94126 -1.93592 -1.93592 -1.18776 -1.05083 -0.91169 -0.89801 -0.82079 -0.79558 -0.77644 -0.75849 -0.72645 -0.69447 -0.64289 -0.62233 -0.61291 -0.58812 -0.57662 -0.56840 -0.56182 -0.52752 -0.50105 -0.49189 -0.46410 -0.44504 -0.43091 -0.42184 -0.39234 -0.35584 -0.34201 -0.32816 -0.29229 -0.28586 -0.28323 0.03093 0.05798 0.07706 0.08703 0.09417 0.10967 0.11595 0.13371 0.13902 0.14493 0.16114 0.17116 0.17395 0.18037 0.19151 0.19889 0.20753 0.20812 0.22141 0.22748 0.24072 0.24537 0.25763 0.26614 0.26666 0.27260 0.27686 0.28575 0.29313 0.30975 0.31204 0.31934 0.32454 0.33020 0.34608 0.34978 0.35563 0.35639 0.37572 0.38719 0.39782 0.40770 0.41183 0.42062 0.42175 0.43114 0.43296 0.44318 0.44703 0.45363 0.45804 0.46656 0.48615 0.48800 0.49429 0.50230 0.50460 0.50662 0.50775 0.52303 0.52538 0.52704 0.53208 0.53523 0.54232 0.55752 0.55872 0.56272 0.56577 0.57410 0.57981 0.58836 0.59847 0.61148 0.63093 0.65932 0.66240 0.67894 0.68219 0.68336 0.69091 0.70094 0.70920 0.72427 0.73948 0.74359 0.74516 0.75275 0.75850 0.76907 0.77074 0.79634 0.80183 0.82480 0.82889 0.86571 0.86657 0.88509 0.88605 0.89264 0.89861 0.94281 0.94336 0.95905 0.96997 0.97404 0.98975 0.99317 1.00067 1.01427 1.01954 1.02391 1.03205 1.04903 1.05204 1.05632 1.05911 1.07303 1.08183 1.09066 1.10758 1.11683 1.11891 1.12737 1.12952 1.13418 1.16019 1.16508 1.17011 1.17487 1.18091 1.20394 1.20981 1.22838 1.23048 1.24583 1.25097 1.27131 1.28384 1.28442 1.30135 1.31021 1.31937 1.33228 1.34392 1.34699 1.35113 1.36796 1.37747 1.39274 1.39287 1.39740 1.40971 1.41825 1.44273 1.44957 1.45101 1.46970 1.47410 1.48041 1.50641 1.50669 1.51940 1.52622 1.53907 1.54348 1.54553 1.55772 1.56216 1.57361 1.57368 1.58493 1.58891 1.60188 1.61407 1.61945 1.63427 1.65065 1.67805 1.68244 1.68941 1.70646 1.72746 1.73016 1.74244 1.75437 1.76919 1.77850 1.78119 1.78477 1.81223 1.81504 1.82562 1.85568 1.85991 1.87158 1.88671 1.91499 1.92194 1.92726 1.97642 2.00041 2.03199 2.05332 2.06111 2.06273 2.08070 2.08602 2.11761 2.11907 2.16569 2.17926 2.19659 2.21313 2.21597 2.25701 2.26539 2.27694 2.27902 2.29247 2.31812 2.32567 2.35800 2.36190 2.40287 2.41609 2.42938 2.43704 2.45333 2.47529 2.48767 2.52698 2.56033 2.56596 2.59970 2.60247 2.61820 2.63309 2.64563 2.67260 2.68679 2.69611 2.71125 2.73682 2.75054 2.75974 2.77541 2.83329 2.84183 2.84860 2.87179 2.87438 2.87919 2.91510 2.92137 2.94706 2.96363 2.96534 2.98132 2.98180 3.00422 3.00773 3.01797 3.02647 3.04766 3.05054 3.06116 3.06588 3.08595 3.09622 3.10806 3.12128 3.13395 3.13980 3.16031 3.16323 3.16431 3.17539 3.18187 3.18348 3.19963 3.20439 3.21232 3.21346 3.22173 3.22686 3.23185 3.23944 3.24134 3.26532 3.27664 3.28896 3.29474 3.30278 3.31359 3.32073 3.34813 3.35586 3.36605 3.37936 3.38606 3.39765 3.42333 3.43757 3.44142 3.46371 3.46902 3.47189 3.48327 3.48521 3.48942 3.50541 3.53382 3.53513 3.54332 3.56336 3.57240 3.58600 3.59282 3.60034 3.60209 3.60544 3.61239 3.61917 3.64198 3.64421 3.66247 3.68010 3.69059 3.69304 3.70468 3.72160 3.74457 3.74655 3.75772 3.76098 3.78460 3.79902 3.81010 3.83369 3.83469 3.84385 3.86335 3.86460 3.87134 3.88316 3.89528 3.90531 3.92279 3.93239 3.94972 3.95546 3.96405 3.98125 3.98851 3.99946 4.02566 4.03621 4.03861 4.05438 4.05659 4.08866 4.10044 4.14035 4.14607 4.15237 4.16769 4.17033 4.20397 4.21335 4.24508 4.24817 4.26189 4.27684 4.30306 4.31048 4.31723 4.32706 4.33994 4.34305 4.39346 4.39671 4.41244 4.42778 4.44192 4.45221 4.45631 4.47244 4.49065 4.50841 4.54016 4.54503 4.54998 4.60062 4.63860 4.65269 4.66634 4.67186 4.71680 4.73404 4.74039 4.76411 4.79158 4.80537 4.81319 4.81661 4.82682 4.82978 4.85064 4.86014 4.86264 4.89068 4.91087 4.95813 4.98904 5.00537 5.00967 5.03334 5.03530 5.04319 5.05895 5.06410 5.06734 5.10741 5.12725 5.16057 5.16261 5.18652 5.25400 5.31673 5.31728 5.34577 5.38081 5.39274 5.42105 5.43015 5.45059 5.45243 5.46751 5.50332 5.51637 5.55106 5.56258 5.56767 5.60894 5.61016 5.63289 5.67316 5.69533 5.74160 5.75825 5.76725 5.77270 5.78588 5.85282 5.94844 6.09866 6.12820 6.21992 6.34696 6.48652 6.73454 6.87594 6.96688 15.49298 22.81580 22.94562 23.00733 23.45708 23.47043 23.49997 23.63238 23.67225 32.96848 33.03065 34.87315 34.90523 35.09155 43.08646 119.82135 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 22 C C C N H H H H N C C C H C H C H H H B H I -0.059317 -0.059249 0.164697 -0.069074 0.168188 0.162505 0.162509 0.168214 -0.068977 -0.255939 -0.254986 -0.184921 0.065746 -0.185182 0.065498 0.013054 0.092428 0.092408 0.066692 0.122577 0.075225 -0.282099 -0.00000 -5.6260 -5.8015 0.0019 8.0814 -74.6019 -98.7032 -81.8790 7.2802 -0.0177 0.0469 10.4595 -13.6419 3.1824 7.2802 -0.0177 0.0469 -55.4958 88.2563 -0.0215 -11.0684 -12.9457 0.0606 -28.8505 13.0330 -0.1328 -0.0817 -1811.4388 -1424.2745 -491.7978 104.9321 -0.2836 16.0095 0.1711 -0.1136 0.1929 -531.1616 -372.6577 -322.1365 0.1506 0.2517 37.6250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-09-26T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-743.05445 RMSD=3.998e-09 Dipole=-2.1183887,0.0014224,-2.3709799 Quadrupole=7.3048413,2.3660782,-9.6709195,0.008945,6.1256579,-0.0200588 PG=C01 [X(C8H10B1I1N2)] 0 -3.0775944719 0.6791207204 -0.3906597088 0 -3.0788379419 -0.6788303224 -0.3881966484 0 -1.0439723389 -0.0004977351 0.2897857077 0 -1.8159285428 1.0620704076 0.0160126952 0 -1.4874042283 2.0117021435 0.1449355649 0 -3.8552744274 1.3903878172 -0.6485371513 0 -3.8578828085 -1.3895903496 -0.6433431209 0 -1.4918161259 -2.0124081565 0.1540886163 0 -1.8181043796 -1.0626530066 0.0204956174 0 1.2644232324 1.3234794811 0.478931632 0 1.2648922234 -1.3240173214 0.4772500738 0 2.4749856768 1.2717715235 -0.0938214799 0 0.8694080003 2.3236750786 0.7092046998 0 2.4754227919 -1.2711267232 -0.0954537705 0 0.8701141423 -2.3246465757 0.7059720261 0 3.1966032552 0.0006687928 -0.4371753824 0 3.0193880422 2.195760549 -0.3272389475 0 3.0200998525 -2.1946234197 -0.3301687898 0 3.4494634731 0.0014096474 -1.5152600174 0 0.4677063277 -0.0006470974 0.8475181445 0 4.1825111565 0.0005336531 0.066678211 0 -0.0249179891 -0.0021237367 3.1678447681