Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 14 14 37 37 154 (5D, 7F) def2SVP 36 36 C1[X(C4H6BIN2)] C1[X(C4H6BIN2)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 213.77167 0 1 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2483,-1.1776,-.0001;1.1202,-1.1352,-.0001;1.1202,1.1352,.0001;-.2484,1.1776,-.0001;-.8134,-2.1087,0;1.6729,-2.0797,.0002;1.6729,2.0797,0;-.8134,2.1087,-.0003;-1.0004,0,-.0001;1.8493,0,.0001;-2.4269,0,.0001;-2.8203,.9637,-.5557;-2.8203,-.9633,-.5565;-3.1633,-.0009,2.0838; /usr/local/CompChem/Gaussian/g16/g16 Output=pyrazime_BH2_I.log chk=pyrazime_BH2_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 12 12 12 12 1 1 1 1 14 14 11 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 0 1 1 1 1 2 2 3 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3693 1.0891 1.3973 1.0943 1.3491 1.3693 1.0943 1.3491 1.0891 1.3973 1.4265 1.18 1.18 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.0288 120.7883 116.1829 118.5588 124.4843 116.9569 118.5578 124.4847 116.9575 123.026 120.7885 116.1855 114.8719 122.563 122.5652 114.5824 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 14 -0.0084 -179.9842 179.9823 0.0065 0.0059 -179.989 179.9972 0.0022 -0.0125 -179.9886 0.0032 179.9985 -179.9896 0.0056 0.0064 -179.9865 -0.0115 179.9834 179.9841 -0.021 -150.0258 -30.0258 89.9742 29.9796 149.9796 -90.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 163 A 154 A 284 163 439.7431132078 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01723 0.01871 0.01879 0.02088 0.02165 0.02318 0.02411 0.02455 0.02466 0.04582 0.08884 0.09542 0.11206 0.15999 0.16000 0.16000 0.16229 0.16394 0.21234 0.22000 0.23031 0.23402 0.24993 0.26185 0.26232 0.29924 0.34319 0.34402 0.34913 0.35046 0.43915 0.47450 0.48085 0.53232 0.54664 0.56185 -1.10605926e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.62806 2.06048 2.53011 2.06589 2.51191 2.62807 2.06589 2.51190 2.06048 2.53010 3.01909 2.28919 2.28919 4.27447 2.15247 2.09399 2.03670 2.09467 2.13224 2.05627 2.09467 2.13224 2.05628 2.15247 2.09399 2.03670 2.07022 2.10636 2.10638 2.04370 1.87804 1.87803 1.83185 2.03659 1.91382 1.91381 0.00842 -3.13455 3.14112 -0.00185 0.00097 -3.11784 3.13425 0.01544 0.00256 -3.14038 -0.00836 -3.14107 3.13451 0.00179 -0.00254 3.14030 -0.00095 3.11787 -3.13423 -0.01542 -2.68676 -0.47867 1.55887 0.47808 2.68617 -1.55947 0.00004 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00010 0.00015 0.00015 -0.00038 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00005 -0.00004 -0.00003 0.00033 -0.00054 0.00018 0.00018 -0.00002 -0.00005 0.00003 0.00001 -0.00007 -0.00025 -0.00002 -0.00020 0.00004 0.00002 0.00004 -0.00002 0.00003 -0.00003 -0.00003 -0.00004 0.00008 0.00026 0.00003 0.00021 0.00045 -0.00025 0.00010 0.00026 -0.00044 -0.00009 0.00006 -0.00000 0.00001 0.00000 -0.00003 0.00006 0.00000 -0.00003 -0.00000 0.00001 0.00006 0.00000 0.00000 -0.00005 0.00002 -0.00007 0.00005 0.00001 -0.00008 0.00006 0.00001 -0.00008 0.00006 0.00002 -0.00007 0.00005 0.00014 -0.00007 -0.00007 0.00017 0.00002 0.00001 -0.00009 -0.00016 0.00011 0.00011 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00015 -0.00004 0.00011 0.00006 0.00007 -0.00014 -0.00009 0.00007 0.00012 -0.00012 0.00009 -0.00006 -0.00021 -0.00002 -0.00016 0.00003 -0.00015 -0.00006 0.00017 -0.00000 0.00008 0.00006 0.00001 -0.00003 -0.00000 -0.00003 0.00006 -0.00000 -0.00003 0.00001 -0.00003 -0.00004 0.00015 0.00015 -0.00042 -0.00002 -0.00004 0.00006 0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00005 -0.00002 -0.00004 0.00006 0.00010 -0.00005 -0.00005 0.00012 -0.00002 -0.00002 0.00024 -0.00070 0.00029 0.00029 0.00001 -0.00000 0.00002 0.00000 -0.00006 -0.00010 -0.00006 -0.00009 0.00010 0.00008 -0.00010 -0.00011 0.00010 0.00009 -0.00015 0.00005 0.00002 0.00005 0.00001 0.00004 0.00047 -0.00041 0.00003 0.00044 -0.00044 -0.00000 2.62812 2.06049 2.53008 2.06588 2.51188 2.62813 2.06588 2.51187 2.06049 2.53007 3.01905 2.28934 2.28934 4.27405 2.15245 2.09394 2.03676 2.09469 2.13217 2.05632 2.09469 2.13217 2.05632 2.15245 2.09394 2.03676 2.07032 2.10631 2.10633 2.04382 1.87802 1.87801 1.83209 2.03590 1.91411 1.91409 0.00843 -3.13455 3.14114 -0.00184 0.00091 -3.11794 3.13419 0.01535 0.00266 -3.14029 -0.00846 -3.14118 3.13461 0.00189 -0.00268 3.14035 -0.00093 3.11792 -3.13423 -0.01538 -2.68629 -0.47908 1.55890 0.47852 2.68573 -1.55948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000015 0.000535 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.519995e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3907 1.0904 1.3389 1.0932 1.3292 1.3907 1.0932 1.3292 1.0904 1.3389 1.5976 1.2114 1.2114 2.262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.3275 119.9765 116.6942 120.0159 122.1683 117.8157 120.0159 122.1681 117.8159 123.3274 119.9766 116.6942 118.6149 120.6856 120.6865 117.0955 107.6037 107.6035 104.9571 116.6881 109.6537 109.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 0.4823 -179.5964 179.9729 -0.1058 0.0557 -178.6391 179.5793 0.8845 0.1468 -179.9303 -0.479 -179.9701 179.5939 0.1028 -0.1453 179.9261 -0.0543 178.6405 -179.5784 -0.8836 -153.9401 -27.426 89.3165 27.3922 153.9062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0075767374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2483,-1.1776,-.0001;1.1202,-1.1352,-.0001;1.1202,1.1352,0;-.2484,1.1776,-.0001;-.8134,-2.1087,0;1.6729,-2.0797,.0002;1.6729,2.0797,0;-.8134,2.1087,-.0003;-1.0004,0,-.0001;1.8493,0,.0001;-2.4269,0,.0001;-2.8203,.9637,-.5557;-2.8203,-.9633,-.5565;-3.1633,-.0009,2.0838; 0.000000 1.369252 0.000000 2.687421 2.270400 0.000000 2.355257 2.687428 1.369269 0.000000 1.089136 2.164895 3.776508 3.334564 0.000000 2.122502 1.094313 3.262053 3.781732 2.486509 0.000000 3.781725 3.262061 1.094314 2.122506 4.870794 4.159396 0.000000 3.334589 3.776517 2.164882 1.089136 4.217453 4.870802 2.486465 0.000000 1.397316 2.405417 2.405402 1.397279 2.117007 3.387047 3.387019 2.117004 0.000000 2.405591 1.349143 1.349127 2.405595 3.396563 2.087166 2.087159 3.396545 2.849719 0.000000 2.476464 3.724366 3.724371 2.476457 2.655178 4.597136 4.597133 2.655230 1.426458 4.276177 0.000000 3.392478 4.499120 3.983260 2.639966 3.711606 5.455308 4.662985 2.376422 2.132916 4.800289 1.180000 0.000000 2.640146 3.983336 4.499006 3.392304 2.376814 4.663185 5.455097 3.711347 2.132916 4.800266 1.180000 1.926932 0.000000 3.771533 4.896736 4.897087 3.772058 3.782515 5.661454 5.662154 3.783683 3.003420 5.428405 2.210000 2.831083 2.831083 0.000000 C4H6BIN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-1.727,-1.1774,.3218;-2.9457,-1.1355,-.301;-2.9461,1.1349,-.3021;-1.7275,1.1778,.3208;-1.2236,-2.1083,.5792;-3.4375,-2.0802,-.5523;-3.4385,2.0792,-.5539;-1.2246,2.1092,.5777;-1.0575,.0005,.6634;-3.595,-.0006,-.6334;.2129,.001,1.3123;.3101,.965,1.9858;.3101,-.9619,1.9873;1.8167,-.0001,-.2082; 3.7834859 0.5248863 0.5070076 -14.57569 -14.51718 -10.41023 -10.41022 -10.39716 -10.39715 -6.90936 -6.83413 -4.92833 -4.91856 -4.91817 -1.96278 -1.95968 -1.95929 -1.95093 -1.95093 -1.14108 -1.06804 -0.93368 -0.83884 -0.80243 -0.75431 -0.70907 -0.67242 -0.62287 -0.60424 -0.58450 -0.58364 -0.52254 -0.49835 -0.47511 -0.41503 -0.40946 -0.40298 -0.35045 -0.30289 -0.29344 -0.07001 -0.00336 0.12221 0.12819 0.14020 0.15528 0.16958 0.17335 0.19516 0.22726 0.26330 0.27243 0.27433 0.30395 0.34654 0.35284 0.37169 0.38206 0.41097 0.42300 0.42949 0.45064 0.48756 0.49042 0.50314 0.51009 0.52326 0.52752 0.54690 0.55369 0.57087 0.58175 0.58475 0.60073 0.61125 0.62525 0.66557 0.67300 0.67671 0.70547 0.72731 0.74778 0.76996 0.78495 0.79795 0.82330 0.84677 0.85992 0.90593 0.92252 0.94823 0.97199 1.01695 1.03591 1.08349 1.14487 1.15365 1.19452 1.24826 1.26277 1.26729 1.31816 1.34906 1.38674 1.45149 1.48603 1.49828 1.50987 1.61476 1.69035 1.70985 1.72225 1.74319 1.76208 1.80207 1.80914 1.81840 1.83754 1.86393 1.88882 1.94023 1.96218 1.99239 1.99867 2.00486 2.07112 2.09625 2.13393 2.17236 2.21243 2.21506 2.37707 2.38949 2.42425 2.49694 2.52293 2.53723 2.58173 2.65627 2.70640 2.70652 2.72417 2.75020 2.77715 2.85210 2.88498 2.93847 3.00633 3.10497 3.12413 3.17151 3.41112 3.63298 18.86440 18.87697 19.13289 56.68399 1-A. -5.8559 -0.0004 -0.3594 5.8670 -70.8323 -59.1648 -73.4454 -0.0054 -2.9918 -0.0062 -3.0181 8.6494 -5.6313 -0.0054 -2.9918 -0.0062 93.1788 -0.0150 -24.8395 -0.1615 0.0143 -0.6373 30.4005 -0.0084 -6.3767 0.0122 -2039.7402 -272.3543 -257.7863 -0.1099 -67.3016 -0.0053 -0.0242 -26.1996 -0.0178 -303.6008 -368.2837 -95.0283 -0.0363 1.4598 -0.0165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2413,-1.1513,-.019;1.1489,-1.1339,.0137;1.1489,1.1339,.0136;-.2413,1.1513,-.019;-.829,-2.0697,-.0251;1.7074,-2.0736,.0268;1.7074,2.0736,.0268;-.829,2.0697,-.0251;-.9246,0,-.0344;1.8423,0,.0284;-2.5222,0,-.0393;-2.887,1.0313,-.5597;-2.887,-1.031,-.5603;-3.1126,-.0007,2.1442; 0.000000 1.390710 0.000000 2.675112 2.267886 0.000000 2.302644 2.675109 1.390717 0.000000 1.090360 2.188429 3.765256 3.274244 0.000000 2.156453 1.093221 3.255869 3.768290 2.536914 0.000000 3.768292 3.255871 1.093221 2.156460 4.858355 4.147281 0.000000 3.274244 3.765253 2.188434 1.090359 4.139497 4.858352 2.536919 0.000000 1.338876 2.363753 2.363755 1.338871 2.071977 3.351256 3.351258 2.071973 0.000000 2.381044 1.329244 1.329239 2.381045 3.379731 2.078027 2.078024 3.379730 2.767589 0.000000 2.555039 3.842573 3.842585 2.555046 2.674124 4.711012 4.711025 2.674138 1.597631 4.365024 0.000000 3.472114 4.615746 4.077676 2.702995 3.759987 5.576082 4.747491 2.366321 2.278267 4.876021 1.211385 0.000000 2.703110 4.077745 4.615674 3.472015 2.366560 4.747600 5.575979 3.759833 2.278264 4.876015 1.211386 2.062299 0.000000 3.774628 4.897362 4.897692 3.775039 3.768580 5.658051 5.658543 3.769312 3.087761 5.387776 2.261954 2.902941 2.902932 0.000000 C4H6BIN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-1.7332,-1.1511,.3511;-2.9474,-1.1342,-.3267;-2.9478,1.1337,-.3277;-1.7336,1.1515,.3501;-1.2162,-2.0693,.6313;-3.4351,-2.0741,-.5986;-3.4358,2.0732,-.6004;-1.2169,2.0702,.6295;-1.1364,.0005,.6832;-3.554,-.0005,-.664;.2742,.001,1.4333;.3537,1.0326,2.0633;.3538,-1.0297,2.0648;1.8157,-.0001,-.2221; 3.6367806 0.5216411 0.5083795 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= 163 163 163 163 163 MxSgAt= 14 MxSgA2= 14. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 14 MxSgA2= 14. 1 -2.30390637e+00 -1.59358807e-04 -1.41389376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 1 1 1 1 7 7 5 1 1 53 -0.039606651 0.038344761 0.000165775 0.028261124 0.009261886 0.000520842 0.028258253 -0.009261159 0.000468249 -0.039597588 -0.038335215 0.000154429 -0.001881507 0.000688910 -0.000001623 0.000490840 0.000944188 -0.000157048 0.000491861 -0.000944577 -0.000134691 -0.001884962 -0.000691904 0.000011463 0.131901259 -0.000009801 0.002527614 -0.027189911 0.000000844 -0.000196443 -0.065212725 0.000005861 -0.007988425 -0.005451657 0.016220734 -0.004032025 -0.005451514 -0.016219144 -0.004044081 -0.003126822 -0.000005384 0.012705965 0.131901259 0.027214253 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -587.885151233944 -587.885153086773 -0.000001852828 -587.885153254155 -0.000000167382 -587.885153264726 -0.000000010571 -587.885153268867 -0.000000004142 -587.885153269131 -0.000000000264 -587.885153269173 -0.000000000041 -587.885153269188 -0.000000000015 -587.885153269188 -0.000000000000 -587.885153269 9 4.006119938963e+02 -2.178597679165e+03 7.521567092086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572806782 LenY= 1572779772 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) PT770.600S 2025-06-25T20:50:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H I 0.117626 0.036988 0.036980 0.117601 0.100663 0.077664 0.077660 0.100644 -0.016146 -0.118563 -0.160148 -0.064400 -0.064352 -0.242217 -0.00000 -14.56950 -14.51191 -10.40685 -10.40683 -10.39719 -10.39719 -6.90776 -6.86395 -4.92638 -4.91714 -4.91667 -1.96068 -1.95790 -1.95744 -1.94955 -1.94954 -1.15559 -1.07434 -0.93471 -0.81962 -0.81523 -0.74955 -0.70392 -0.67601 -0.62386 -0.59251 -0.58737 -0.58323 -0.53018 -0.49298 -0.47461 -0.41359 -0.41042 -0.40004 -0.35290 -0.30245 -0.29484 -0.05149 -0.00893 0.12066 0.12215 0.14407 0.15254 0.16652 0.18191 0.19392 0.23217 0.24663 0.26293 0.28998 0.30504 0.34539 0.35330 0.36901 0.38625 0.40635 0.41175 0.42677 0.45117 0.47149 0.48881 0.49847 0.50831 0.52198 0.53280 0.53601 0.54659 0.55150 0.57440 0.58223 0.58531 0.63120 0.63347 0.66824 0.66889 0.67549 0.70874 0.73352 0.74124 0.75929 0.77421 0.77758 0.79737 0.84087 0.85347 0.89825 0.92137 0.94437 0.95796 1.01086 1.03651 1.10065 1.13561 1.13913 1.19609 1.25051 1.25993 1.28735 1.31554 1.33879 1.38848 1.41130 1.46748 1.50671 1.52173 1.52259 1.58219 1.69255 1.70075 1.71517 1.77587 1.79672 1.82246 1.82612 1.85785 1.86091 1.87226 1.94225 1.95444 1.97331 2.00475 2.02837 2.04273 2.08426 2.12828 2.16863 2.18825 2.19065 2.36697 2.37452 2.41350 2.46911 2.55647 2.56476 2.58471 2.61007 2.62022 2.67739 2.69579 2.72803 2.74304 2.88436 2.90331 2.93687 3.04882 3.11930 3.15454 3.17742 3.39712 3.70551 18.86324 18.87978 19.09887 56.66285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H I 0.103062 0.034817 0.034812 0.103048 0.097406 0.076727 0.076727 0.097395 -0.076711 -0.103707 -0.066005 -0.055654 -0.055626 -0.266290 -0.00000 -2.36034026e+00 -1.08818583e-04 -8.79535948e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9994 -0.0003 -0.2236 6.0036 -70.8408 -59.7381 -73.3078 -0.0039 -2.9666 -0.0065 -2.8786 8.2241 -5.3456 -0.0039 -2.9666 -0.0065 87.6509 -0.0151 -27.3624 0.0845 0.0086 -1.2442 30.1731 -0.0083 -7.1643 0.0142 -2026.8377 -272.9728 -283.1038 -0.0840 -68.0689 0.0006 -0.0288 -29.0124 -0.0219 -303.7688 -371.0729 -97.4900 -0.0412 1.7890 -0.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -587.8851533 6.555E-9 3.418E-5 -4.3608367,6.114437,-1.7536004,0.0005396,-2.0015755,-0.0002056 C01 [X(C4H6B1I1N2)] 2.1284544 0.0003164 -1.0240233 -0.000072779 -0.000000127 -0.000002841 0.000071817 0.000001102 0.000006224 0.000071075 -0.000000959 0.000016415 -0.000072434 0.000000253 -0.000003591 0.000004797 -0.000004462 0.000000610 -0.000002502 0.000000051 0.000003737 -0.000002427 -0.000000041 0.000000011 0.000004775 0.000004517 -0.000000239 0.000051745 -0.000000249 -0.000010502 -0.000066687 -0.000000235 -0.000003656 0.000041838 0.000000291 0.000114333 -0.000016593 0.000002058 -0.000048286 -0.000016448 -0.000002258 -0.000048019 0.000003824 0.000000061 -0.000024194 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2413,-1.1513,-.019;1.1489,-1.1339,.0137;1.1489,1.1339,.0136;-.2413,1.1513,-.019;-.829,-2.0698,-.0251;1.7074,-2.0736,.0268;1.7074,2.0736,.0268;-.829,2.0697,-.0251;-.9246,0,-.0344;1.8423,0,.0284;-2.5222,0,-.0393;-2.887,1.0313,-.5597;-2.887,-1.031,-.5603;-3.1126,-.0007,2.1442; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 36 C1[X(C4H6BIN2)] 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 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2413,-1.1513,-.019;1.1489,-1.1339,.0137;1.1489,1.1339,.0136;-.2413,1.1513,-.019;-.829,-2.0697,-.0251;1.7074,-2.0736,.0268;1.7074,2.0736,.0268;-.829,2.0697,-.0251;-.9246,0,-.0344;1.8423,0,.0284;-2.5222,0,-.0393;-2.887,1.0313,-.5597;-2.887,-1.031,-.5603;-3.1126,-.0007,2.1442; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 1 1 1 1 14 14 11 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 0 1 1 1 1 2 2 3 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazime_BH2_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3907 1.0904 1.3389 1.0932 1.3292 1.3907 1.0932 1.3292 1.0904 1.3389 1.5976 1.2114 1.2114 2.262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.3275 119.9765 116.6942 120.0159 122.1683 117.8157 120.0159 122.1681 117.8159 123.3274 119.9766 116.6942 118.6149 120.6856 120.6865 117.0955 107.6037 107.6035 104.9571 116.6881 109.6537 109.6531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 14 0.4823 -179.5964 179.9729 -0.1058 0.0557 -178.6391 179.5793 0.8845 0.1468 -179.9303 -0.479 -179.9701 179.5939 0.1028 -0.1453 179.9261 -0.0543 178.6405 -179.5784 -0.8836 -153.9401 -27.426 89.3165 27.3922 153.9062 -89.3512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.01324 0.01498 0.02225 0.02368 0.03094 0.03217 0.03586 0.03966 0.04110 0.05543 0.09003 0.11812 0.11842 0.12074 0.12688 0.13145 0.14174 0.17082 0.17438 0.19375 0.22496 0.23043 0.23269 0.23601 0.23876 0.27757 0.36357 0.36405 0.37318 0.37322 0.45667 0.49375 0.50220 0.57162 0.61334 Angle between quadratic step and forces= 44.21 degrees. 1 2 0.00018023 0.00000006 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.62806 2.06048 2.53011 2.06589 2.51191 2.62807 2.06589 2.51190 2.06048 2.53010 3.01909 2.28919 2.28919 4.27447 2.15247 2.09399 2.03670 2.09467 2.13224 2.05627 2.09467 2.13224 2.05628 2.15247 2.09399 2.03670 2.07022 2.10636 2.10638 2.04370 1.87804 1.87803 1.83185 2.03659 1.91382 1.91381 0.00842 -3.13455 3.14112 -0.00185 0.00097 -3.11784 3.13425 0.01544 0.00256 -3.14038 -0.00836 -3.14107 3.13451 0.00179 -0.00254 3.14030 -0.00095 3.11787 -3.13423 -0.01542 -2.68676 -0.47867 1.55887 0.47808 2.68617 -1.55947 0.00004 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 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 0.00010 0.00000 -0.00004 -0.00000 -0.00006 0.00009 -0.00000 -0.00006 0.00000 -0.00004 -0.00004 0.00015 0.00015 -0.00046 0.00001 -0.00008 0.00007 0.00003 -0.00009 0.00006 0.00004 -0.00009 0.00006 0.00001 -0.00008 0.00007 0.00017 -0.00008 -0.00009 0.00019 -0.00000 -0.00000 0.00018 -0.00084 0.00037 0.00037 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00001 0.00006 0.00004 -0.00007 -0.00007 0.00004 0.00005 -0.00008 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00065 -0.00038 0.00013 0.00070 -0.00033 0.00019 0.00010 0.00000 -0.00004 -0.00000 -0.00006 0.00009 -0.00000 -0.00006 0.00000 -0.00004 -0.00004 0.00015 0.00015 -0.00046 0.00001 -0.00008 0.00007 0.00003 -0.00009 0.00006 0.00004 -0.00009 0.00006 0.00001 -0.00008 0.00007 0.00017 -0.00008 -0.00009 0.00019 -0.00000 -0.00000 0.00018 -0.00084 0.00037 0.00037 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00001 0.00006 0.00004 -0.00007 -0.00007 0.00004 0.00005 -0.00008 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00065 -0.00038 0.00013 0.00070 -0.00033 0.00019 2.62816 2.06048 2.53007 2.06588 2.51184 2.62817 2.06588 2.51184 2.06048 2.53006 3.01905 2.28934 2.28934 4.27401 2.15248 2.09390 2.03677 2.09471 2.13215 2.05633 2.09471 2.13214 2.05633 2.15248 2.09390 2.03677 2.07039 2.10628 2.10629 2.04389 1.87804 1.87803 1.83203 2.03575 1.91419 1.91418 0.00844 -3.13454 3.14114 -0.00184 0.00093 -3.11783 3.13421 0.01545 0.00262 -3.14034 -0.00843 -3.14114 3.13455 0.00184 -0.00262 3.14034 -0.00093 3.11783 -3.13421 -0.01546 -2.68611 -0.47906 1.55900 0.47878 2.68584 -1.55929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000015 0.000714 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.036699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 9 11 11 11 2 5 9 6 10 4 7 10 8 9 11 12 13 14 1.3907 1.0904 1.3389 1.0932 1.3292 1.3907 1.0932 1.3292 1.0904 1.3389 1.5976 1.2114 1.2114 2.262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 4 2 9 9 9 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 10 11 11 11 11 11 11 5 9 9 6 10 10 7 10 10 8 9 9 4 11 11 3 12 13 14 13 14 14 123.3275 119.9765 116.6942 120.0159 122.1683 117.8157 120.0159 122.1681 117.8159 123.3274 119.9766 116.6942 118.6149 120.6856 120.6865 117.0955 107.6037 107.6035 104.9571 116.6881 109.6537 109.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 5 5 1 6 7 7 10 10 4 7 3 3 8 8 1 1 1 4 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 2 2 2 2 9 9 9 9 10 10 4 4 4 4 10 10 9 9 9 9 11 11 11 11 11 6 10 6 10 4 11 4 11 3 3 8 9 8 9 2 2 1 11 1 11 12 13 14 12 13 0.4823 -179.5964 179.9729 -0.1058 0.0557 -178.6391 179.5793 0.8845 0.1468 -179.9303 -0.479 -179.9701 179.5939 0.1028 -0.1453 179.9261 -0.0543 178.6405 -179.5784 -0.8836 -153.9401 -27.426 89.3165 27.3922 153.9062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 163 A 154 A 154 284 163 37 37 437.9514955828 14 14 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0076727923 0.000000 1.390710 0.000000 2.675112 2.267886 0.000000 2.302644 2.675109 1.390717 0.000000 1.090360 2.188429 3.765256 3.274244 0.000000 2.156453 1.093221 3.255869 3.768290 2.536914 0.000000 3.768292 3.255871 1.093221 2.156460 4.858355 4.147281 0.000000 3.274244 3.765253 2.188434 1.090359 4.139497 4.858352 2.536919 0.000000 1.338876 2.363753 2.363755 1.338871 2.071977 3.351256 3.351258 2.071973 0.000000 2.381044 1.329244 1.329239 2.381045 3.379731 2.078027 2.078024 3.379730 2.767589 0.000000 2.555039 3.842573 3.842585 2.555046 2.674124 4.711012 4.711025 2.674138 1.597631 4.365024 0.000000 3.472114 4.615746 4.077676 2.702995 3.759987 5.576082 4.747491 2.366321 2.278267 4.876021 1.211385 0.000000 2.703110 4.077745 4.615674 3.472015 2.366560 4.747600 5.575979 3.759833 2.278264 4.876015 1.211386 2.062299 0.000000 3.774628 4.897362 4.897692 3.775039 3.768580 5.658051 5.658543 3.769312 3.087761 5.387776 2.261954 2.902941 2.902932 0.000000 C4H6BIN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-1.7332,-1.1511,.3511;-2.9474,-1.1342,-.3267;-2.9478,1.1337,-.3277;-1.7336,1.1515,.3501;-1.2162,-2.0693,.6313;-3.4351,-2.0741,-.5986;-3.4358,2.0732,-.6004;-1.2169,2.0702,.6295;-1.1364,.0005,.6832;-3.554,-.0005,-.664;.2742,.001,1.4333;.3537,1.0326,2.0633;.3538,-1.0297,2.0648;1.8157,-.0001,-.2221; 3.6367806 0.5216411 0.5083795 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= 163 163 163 163 163 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -587.885153269185 -587.885153269 1 4.006119943403e+02 -2.178597680665e+03 7.521567102653e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572806782 LenY= 1572779772 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= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 4145 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=156161683. 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= 11935 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.62D-15 2.22D-09 XBig12= 6.21D+01 4.27D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.62D-15 2.22D-09 XBig12= 6.21D+00 6.98D-01. 42 vectors produced by pass 2 Test12= 9.62D-15 2.22D-09 XBig12= 1.55D-01 9.25D-02. 42 vectors produced by pass 3 Test12= 9.62D-15 2.22D-09 XBig12= 2.16D-03 7.87D-03. 42 vectors produced by pass 4 Test12= 9.62D-15 2.22D-09 XBig12= 1.52D-05 5.95D-04. 42 vectors produced by pass 5 Test12= 9.62D-15 2.22D-09 XBig12= 9.58D-08 4.81D-05. 42 vectors produced by pass 6 Test12= 9.62D-15 2.22D-09 XBig12= 5.14D-10 4.32D-06. 14 vectors produced by pass 7 Test12= 9.62D-15 2.22D-09 XBig12= 2.30D-12 2.27D-07. 3 vectors produced by pass 8 Test12= 9.62D-15 2.22D-09 XBig12= 1.01D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 311 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.728 -0.003 89.419 2.536 -0.003 71.842 122.536 -0.004 111.975 4.653 -0.005 87.172 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT393S 2025-06-25T20:50:54.000 -14.56950 -14.51191 -10.40685 -10.40683 -10.39719 -10.39719 -6.90776 -6.86395 -4.92638 -4.91714 -4.91667 -1.96068 -1.95790 -1.95744 -1.94955 -1.94954 -1.15559 -1.07434 -0.93471 -0.81962 -0.81523 -0.74955 -0.70392 -0.67601 -0.62386 -0.59251 -0.58737 -0.58323 -0.53018 -0.49298 -0.47461 -0.41359 -0.41042 -0.40004 -0.35290 -0.30245 -0.29484 -0.05149 -0.00893 0.12066 0.12215 0.14407 0.15254 0.16652 0.18191 0.19392 0.23217 0.24663 0.26293 0.28998 0.30504 0.34539 0.35330 0.36901 0.38625 0.40635 0.41175 0.42677 0.45117 0.47149 0.48881 0.49847 0.50831 0.52198 0.53280 0.53601 0.54659 0.55150 0.57440 0.58223 0.58531 0.63120 0.63347 0.66824 0.66889 0.67549 0.70874 0.73352 0.74124 0.75929 0.77421 0.77758 0.79737 0.84087 0.85347 0.89825 0.92137 0.94437 0.95796 1.01086 1.03651 1.10065 1.13561 1.13913 1.19609 1.25051 1.25993 1.28735 1.31554 1.33879 1.38848 1.41130 1.46748 1.50671 1.52173 1.52259 1.58219 1.69255 1.70075 1.71517 1.77587 1.79672 1.82246 1.82612 1.85785 1.86091 1.87226 1.94225 1.95444 1.97331 2.00475 2.02837 2.04273 2.08426 2.12828 2.16863 2.18825 2.19065 2.36697 2.37452 2.41350 2.46911 2.55647 2.56476 2.58471 2.61007 2.62022 2.67739 2.69579 2.72803 2.74304 2.88436 2.90331 2.93687 3.04882 3.11930 3.15454 3.17742 3.39712 3.70551 18.86324 18.87978 19.09887 56.66285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H I 0.103062 0.034817 0.034812 0.103048 0.097406 0.076727 0.076727 0.097395 -0.076711 -0.103707 -0.066005 -0.055654 -0.055626 -0.266290 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 10 11 14 C C C C N N B I 0.200468 0.111544 0.111539 0.200443 -0.076711 -0.103707 -0.177285 -0.266290 0.00000 -2.36033993e+00 -1.08821756e-04 -8.79534118e-02 1.18727936e+02 -3.36823793e-03 8.94193661e+01 2.53561813e+00 -2.75982067e-03 7.18423983e+01 -11.2035 -5.3396 -2.0631 0.0004 0.0005 0.0007 37.6036 71.0923 204.7220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4204 71.0916 204.7220 327.2645 381.0152 449.9559 509.6893 558.6475 721.2985 738.3721 747.2358 774.1494 847.5139 930.7978 963.6485 1015.2949 1028.4942 1045.7306 1061.8234 1126.3583 1134.2462 1165.1202 1195.4516 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8.107978 18.669309 0.883750e+06 5.946330 13.691930 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9994 -0.0003 -0.2236 6.0035 -70.8408 -59.7381 -73.3078 -0.0039 -2.9666 -0.0065 -2.8786 8.2241 -5.3456 -0.0039 -2.9666 -0.0065 87.6509 -0.0151 -27.3624 0.0845 0.0086 -1.2442 30.1731 -0.0083 -7.1643 0.0142 -2026.8377 -272.9728 -283.1038 -0.0840 -68.0689 0.0006 -0.0288 -29.0124 -0.0219 -303.7688 -371.0729 -97.4900 -0.0412 1.7890 -0.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -587.8851533 1.689E-9 3.418E-5 0.1034347 0.1106515 -587.7745018 -587.7735576 -587.8164154 -4.3608389,6.1144384,-1.7535995,0.0005396,-2.0015741,-0.0002056 C01 [X(C4H6B1I1N2)] 2.128454 0.0003164 -1.0240233 -0.0191482 0.4643003 0.0532575 -0.0092096 -0.0699272 0.0044103 0.0161047 -0.0042698 0.0832356 0.2263375 -0.5225311 -0.0393216 -0.1108346 0.1240268 0.016111 -0.0072194 -0.0185265 0.0655649 0.2261827 0.5225836 -0.0393029 0.1109072 0.1239123 -0.0161305 -0.0072313 0.0185307 0.0655927 -0.0190542 -0.4643484 0.053249 0.0092323 -0.0699022 -0.0044144 0.0161098 0.0042663 0.0832573 0.1098917 -0.0375003 -0.0119887 -0.0043423 0.1047865 0.0060043 0.0024922 0.0069236 0.1035926 0.0754259 0.0402415 0.0042819 0.0261412 0.0043822 -0.0026243 0.0027034 -0.0001387 0.0989001 0.0754245 -0.0402437 0.0042863 -0.0261418 0.0043791 0.002629 0.0026891 0.0001234 0.0989018 0.1098942 0.0375107 -0.0119835 0.004342 0.1047799 -0.006003 0.0025113 -0.0069025 0.1035766 -0.2839188 0.0000375 -0.0897803 -0.0000045 0.0820308 0.0000315 -0.0969116 0.000023 -0.1677217 -0.4411522 -0.0000315 0.064509 -0.0000533 -0.054138 0.000012 0.0018832 -0.0000024 -0.2485292 0.7720096 0.0000374 -0.1995976 -0.0000098 0.3394629 -0.0001707 -0.1766945 -0.0001731 0.9060299 -0.189502 -0.0204611 0.0579345 0.0475445 -0.2210838 0.1414899 -0.0168721 0.1010959 -0.270247 -0.189512 0.0204308 0.0579463 -0.0475041 -0.2209325 -0.1414612 -0.0169041 -0.1010622 -0.2703727 -0.4528788 -0.0000257 0.0965101 -0.0000672 -0.2517768 0.000116 0.2773392 0.0001122 -0.6517809 110.6049912|0.0061105|89.4193674|-17.9247224|-0.0082991|79.9653421 -0.000072815 -0.000000124 -0.000002832 0.000071793 0.000001091 0.000006239 0.000071052 -0.000000948 0.000016429 -0.000072469 0.000000249 -0.000003582 0.000004808 -0.000004452 0.000000605 -0.000002491 0.000000036 0.000003736 -0.000002417 -0.000000027 0.000000009 0.000004785 0.000004507 -0.000000244 0.000051767 -0.000000251 -0.000010506 -0.000066637 -0.000000234 -0.000003679 0.000041840 0.000000291 0.000114317 -0.000016592 0.000002054 -0.000048283 -0.000016448 -0.000002254 -0.000048016 0.000003824 0.000000061 -0.000024192 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2413,-1.1513,-.019;1.1489,-1.1339,.0137;1.1489,1.1339,.0136;-.2413,1.1513,-.019;-.829,-2.0698,-.0251;1.7074,-2.0736,.0268;1.7074,2.0736,.0268;-.829,2.0697,-.0251;-.9246,0,-.0344;1.8423,0,.0284;-2.5222,0,-.0393;-2.887,1.0313,-.5597;-2.887,-1.031,-.5603;-3.1126,-.0007,2.1442; Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 C1[X(C4H6BIN2)] 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 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-.2413,-1.1513,-.019;1.1489,-1.1339,.0137;1.1489,1.1339,.0136;-.2413,1.1513,-.019;-.829,-2.0697,-.0251;1.7074,-2.0736,.0268;1.7074,2.0736,.0268;-.829,2.0697,-.0251;-.9246,0,-.0344;1.8423,0,.0284;-2.5222,0,-.0393;-2.887,1.0313,-.5597;-2.887,-1.031,-.5603;-3.1126,-.0007,2.1442; chk=pyrazime_BH2_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 12 12 12 12 1 1 1 1 14 14 11 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 0 1 1 1 1 2 2 3 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "pyrazime_BH2_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 351 A 351 568 401 37 37 437.9514955828 14 14 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0076727923 0.000000 1.390710 0.000000 2.675112 2.267886 0.000000 2.302644 2.675109 1.390717 0.000000 1.090360 2.188429 3.765256 3.274244 0.000000 2.156453 1.093221 3.255869 3.768290 2.536914 0.000000 3.768292 3.255871 1.093221 2.156460 4.858355 4.147281 0.000000 3.274244 3.765253 2.188434 1.090359 4.139497 4.858352 2.536919 0.000000 1.338876 2.363753 2.363755 1.338871 2.071977 3.351256 3.351258 2.071973 0.000000 2.381044 1.329244 1.329239 2.381045 3.379731 2.078027 2.078024 3.379730 2.767589 0.000000 2.555039 3.842573 3.842585 2.555046 2.674124 4.711012 4.711025 2.674138 1.597631 4.365024 0.000000 3.472114 4.615746 4.077676 2.702995 3.759987 5.576082 4.747491 2.366321 2.278267 4.876021 1.211385 0.000000 2.703110 4.077745 4.615674 3.472015 2.366560 4.747600 5.575979 3.759833 2.278264 4.876015 1.211386 2.062299 0.000000 3.774628 4.897362 4.897692 3.775039 3.768580 5.658051 5.658543 3.769312 3.087761 5.387776 2.261954 2.902941 2.902932 0.000000 C4H6BIN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.77167 AuxInfo=1/0/N:2,3,1,4,11,14,10,9/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.4,7.2/rA:14nC3C3C3C3HHHHNN2B4HHI/rB:s1;;s3;s1;s2;s3;s4;s1s4;s2s3;s9;s11;s11;s11;/rC:-1.7332,-1.1511,.3511;-2.9474,-1.1342,-.3267;-2.9478,1.1337,-.3277;-1.7336,1.1515,.3501;-1.2162,-2.0693,.6313;-3.4351,-2.0741,-.5986;-3.4358,2.0732,-.6004;-1.2169,2.0702,.6295;-1.1364,.0005,.6832;-3.554,-.0005,-.664;.2742,.001,1.4333;.3537,1.0326,2.0633;.3538,-1.0297,2.0648;1.8157,-.0001,-.2221; 3.6367806 0.5216411 0.5083795 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= 399 399 399 399 399 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -588.054663173608 -588.092430554926 -0.037767381318 -588.209227457577 -0.116796902651 -588.209684222585 -0.000456765008 -588.209711303292 -0.000027080706 -588.209721640372 -0.000010337081 -588.209721987817 -0.000000347444 -588.209722054606 -0.000000066789 -588.209722062850 -0.000000008244 -588.209722063985 -0.000000001136 -588.209722064146 -0.000000000161 -588.209722064166 -0.000000000020 -588.209722064170 -0.000000000003 -588.209722064 13 4.023614585380e+02 -2.181028908399e+03 7.525139050063e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572533778 LenY= 1572372536 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. PT682.400S 2025-06-25T20:51:54.000 -14.55710 -14.50143 -10.39180 -10.39178 -10.38270 -10.38268 -6.91142 -6.85378 -4.92802 -4.92128 -4.92095 -1.96285 -1.96074 -1.96042 -1.95460 -1.95460 -1.15818 -1.07924 -0.93792 -0.82256 -0.81603 -0.75291 -0.70315 -0.67072 -0.62569 -0.59239 -0.58514 -0.57943 -0.52747 -0.49138 -0.47588 -0.41719 -0.40654 -0.40147 -0.35493 -0.30766 -0.30028 -0.05193 -0.00852 0.09724 0.10424 0.12418 0.13387 0.13700 0.14115 0.14999 0.15963 0.18235 0.19919 0.20355 0.20881 0.22683 0.24335 0.25102 0.25839 0.26306 0.26657 0.26693 0.28320 0.30013 0.30374 0.31382 0.32104 0.32518 0.32650 0.35123 0.36321 0.37726 0.37734 0.40928 0.42571 0.43556 0.44500 0.45098 0.45469 0.45541 0.46909 0.47623 0.49310 0.50405 0.52992 0.53090 0.54867 0.55442 0.56486 0.57518 0.60862 0.61087 0.62340 0.62811 0.63344 0.67172 0.67650 0.69462 0.70290 0.71252 0.71807 0.72269 0.75944 0.78328 0.78749 0.79797 0.80534 0.80750 0.82805 0.83280 0.86040 0.88718 0.89575 0.89994 0.93557 0.93776 0.97568 1.00333 1.00367 1.00495 1.02838 1.03465 1.03509 1.04329 1.05790 1.06472 1.10663 1.10672 1.12033 1.13722 1.14581 1.17556 1.17683 1.23883 1.24942 1.25512 1.27607 1.27979 1.31121 1.31562 1.32780 1.35162 1.35651 1.36340 1.40333 1.41113 1.42632 1.44921 1.46677 1.47152 1.47502 1.50152 1.51285 1.51764 1.53632 1.53869 1.54210 1.55206 1.56287 1.56540 1.56936 1.59301 1.60924 1.62936 1.64211 1.64219 1.69918 1.70880 1.72758 1.73646 1.77031 1.78201 1.82826 1.82921 1.83852 1.86646 1.91723 1.93230 1.96998 2.01333 2.04366 2.04941 2.07420 2.07711 2.10393 2.16515 2.17065 2.21129 2.21288 2.22393 2.25884 2.26418 2.28593 2.29595 2.40014 2.41092 2.42621 2.42685 2.49191 2.52065 2.53084 2.56585 2.57780 2.59116 2.63279 2.65432 2.69198 2.73929 2.74288 2.76692 2.80118 2.85324 2.86156 2.87119 2.90646 2.94230 2.94476 2.96933 2.97745 3.02842 3.05402 3.06219 3.07536 3.08445 3.11689 3.14465 3.16468 3.18025 3.18580 3.18626 3.19638 3.20536 3.22985 3.23379 3.25022 3.27034 3.27441 3.27923 3.29413 3.29715 3.31674 3.32835 3.35276 3.38348 3.39979 3.43818 3.43855 3.45722 3.48009 3.51487 3.53034 3.53633 3.55129 3.56119 3.57985 3.62830 3.64755 3.67955 3.70011 3.71941 3.73994 3.74295 3.75895 3.83540 3.83620 3.84418 3.85951 3.87626 3.87928 3.90881 3.92190 3.92909 3.96603 3.99188 3.99826 4.06508 4.08534 4.10327 4.13107 4.15995 4.18375 4.20405 4.24251 4.25776 4.26839 4.29872 4.30514 4.32127 4.34263 4.36826 4.37979 4.38828 4.47469 4.47816 4.48233 4.54668 4.56578 4.57912 4.62980 4.63799 4.65930 4.68006 4.71635 4.77391 4.79054 4.82420 4.83257 4.86700 4.90472 4.91033 4.91812 4.93018 4.99243 5.05286 5.05881 5.07921 5.12864 5.13468 5.14114 5.15701 5.16008 5.16937 5.21658 5.23832 5.24408 5.27278 5.36085 5.44073 5.44708 5.45262 5.48612 5.54719 5.58564 5.67769 5.69975 5.79307 5.90898 5.96586 6.03911 6.07864 6.17277 6.33682 6.81007 15.53464 23.09411 23.21351 23.51731 23.52608 32.45856 32.91210 34.83661 34.84715 35.05194 43.03588 119.79441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H N N B H H I 0.055495 0.024745 0.024741 0.055499 0.141303 0.134002 0.134001 0.141295 0.024338 -0.237726 -0.278411 -0.001421 -0.001398 -0.216462 -0.00000 -5.8721 -0.0001 -0.0814 5.8726 -71.1196 -59.8317 -73.6682 -0.0036 -2.5013 -0.0065 -2.9131 8.3748 -5.4617 -0.0036 -2.5013 -0.0065 85.9802 -0.0148 -26.2327 -1.4619 0.0090 -1.4858 30.0500 -0.0077 -7.0513 0.0148 -2043.0733 -277.1317 -289.1699 -0.0839 -64.8580 0.0030 -0.0301 -28.4692 -0.0210 -304.4186 -375.3313 -99.9006 -0.0429 3.1247 -0.0188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2025-06-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-588.2097221 RMSD=4.296e-09 Dipole=2.0580536,0.0003339,-1.0501003 Quadrupole=-4.1141246,6.2264513,-2.1123267,0.000489,-1.8314326,-0.0001721 PG=C01 [X(C4H6B1I1N2)] 0 -0.2413364717 -1.1513233735 -0.0189758699 0 1.1488812544 -1.133943641 0.0136669586 0 1.1488869503 1.1339419593 0.0136248133 0 -0.2413387944 1.1513205153 -0.018988949 0 -0.8289917021 -2.0697502673 -0.0251198302 0 1.7073886479 -2.0736406023 0.0267639323 0 1.7073920848 2.0736399325 0.0267568804 0 -0.8289935148 2.0697469732 -0.0251277489 0 -0.9245655272 0.0000005483 -0.0344489921 0 1.8423090088 0.0000008318 0.028423634 0 -2.5221895983 -0.0000118186 -0.0393132947 0 -2.8869759302 1.0312839747 -0.559710466 0 -2.886953285 -1.0310147576 -0.5603091906 0 -3.1126430425 -0.000664965 2.1442164528