Gaussian 09 GINC-KIMIK2025 CBGUSER 000292194 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.0374999999999 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,1,7,4,5,6,3,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:17BrSOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;;s5s6;s2;s7;s8s9;s1s2s9;s3s4s8;s3;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2518.inp" -scrdir="/scratch/" chk=000292194.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 6 7 8 8 9 9 10 13 13 13 11 8 11 12 13 12 7 7 9 10 12 10 11 14 15 16 17 1.8554 1.7291 1.7248 1.3751 1.4558 1.2098 1.2219 1.2148 1.4677 1.3688 1.4594 1.4396 1.382 1.0916 1.0947 1.0947 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 5 5 6 2 2 10 7 7 10 8 8 9 1 1 2 3 3 4 3 3 3 15 15 16 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 13 6 9 9 10 12 12 10 11 11 9 14 14 2 9 9 4 8 8 15 16 17 16 17 17 92.8441 116.1321 124.9233 115.8959 119.1808 111.5447 118.1466 130.3087 120.6125 125.8355 113.552 111.889 125.6905 122.4205 123.2804 126.5495 110.1701 122.8052 110.2499 126.9449 109.6154 109.6165 102.2092 110.8964 112.0727 112.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 13 13 12 12 12 5 5 6 6 2 2 12 12 2 2 10 10 7 7 11 11 7 7 10 10 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 11 11 12 12 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 10 12 1 9 4 8 15 16 17 10 11 10 11 9 14 9 14 3 4 3 4 8 14 8 14 1 2 1 2 0.0 -179.9977 179.997 0.0002 0.0273 179.9644 60.9697 -60.9685 -179.9996 0.0249 -179.9741 -179.9864 0.0145 -0.0003 -179.9981 179.9971 -0.0007 -179.9652 -0.0313 0.0376 179.9715 -179.9987 -0.0008 0.0004 179.9983 0.002 179.9987 -179.9971 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 82 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 20169 LenC2= 3636 LenP2D= 12396. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 1.65D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00796 0.00953 0.01303 0.01504 0.01546 0.01729 0.01774 0.01982 0.02021 0.02106 0.02154 0.09631 0.10163 0.10656 0.15094 0.15939 0.16000 0.16048 0.18207 0.20930 0.23353 0.23871 0.25000 0.25000 0.25000 0.25009 0.25470 0.26537 0.27865 0.30197 0.32173 0.34151 0.34278 0.34345 0.34406 0.35673 0.37455 0.38030 0.39007 0.48699 0.49660 0.53362 0.77028 0.96332 0.98850 RFO step: Lambda=-1.36945718D-06. 1 2 3 0.00153799 0.00000186 0.00000000 0.00000095 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3.59362 3.42688 3.39392 2.63253 2.80601 2.37440 2.44552 2.43581 2.77466 2.61280 2.77959 2.71709 2.64740 2.05973 2.08354 2.08354 2.07549 1.56707 2.01262 2.17203 2.03611 2.07505 1.95352 2.06015 2.26952 2.09532 2.20046 1.98740 1.97420 2.16214 2.14684 2.05875 2.28185 1.94258 2.16902 1.93709 2.17708 1.92160 1.92159 1.82623 1.90857 1.94236 1.94236 -0.00003 3.14157 3.14158 0.00002 -0.00040 -3.14115 1.05281 -1.05279 -3.14158 0.00024 -3.14138 -3.14122 0.00034 0.00003 -3.14158 -3.14157 0.00000 3.14116 0.00042 -0.00042 -3.14116 3.14155 -0.00002 -0.00002 -3.14159 0.00006 -3.14157 -3.14156 0.00000 0.00011 -0.00012 -0.00018 -0.00030 -0.00002 -0.00010 -0.00007 0.00005 -0.00039 -0.00003 0.00023 0.00008 0.00037 0.00000 0.00005 0.00005 0.00000 0.00006 -0.00015 0.00004 0.00002 -0.00006 0.00006 -0.00019 0.00014 0.00005 0.00008 -0.00013 0.00001 0.00012 -0.00014 0.00009 -0.00009 0.00000 0.00012 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 0.00006 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00030 -0.00022 -0.00012 0.00004 -0.00018 -0.00018 -0.00021 -0.00026 -0.00003 -0.00005 0.00011 0.00001 -0.00003 -0.00006 -0.00006 -0.00001 0.00006 0.00028 -0.00005 0.00034 -0.00029 0.00003 -0.00017 0.00014 0.00033 -0.00021 -0.00012 -0.00001 0.00019 -0.00018 0.00024 -0.00029 0.00005 0.00001 -0.00005 0.00004 -0.00003 -0.00003 -0.00006 0.00006 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00000 0.00026 0.00026 -0.00022 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00052 -0.00028 -0.00042 -0.00066 -0.00005 -0.00005 0.00002 0.00019 -0.00133 -0.00016 0.00059 0.00022 0.00082 0.00005 0.00016 0.00016 -0.00002 0.00015 -0.00075 0.00007 -0.00010 0.00003 0.00008 -0.00076 0.00068 -0.00003 0.00041 -0.00038 0.00012 0.00072 -0.00084 0.00015 -0.00017 0.00003 0.00048 -0.00019 -0.00029 -0.00035 -0.00030 -0.00038 0.00047 0.00026 0.00025 0.00011 0.00005 -0.00009 -0.00005 0.00175 -0.00190 0.00006 -0.00011 -0.00003 0.00003 0.00007 -0.00017 -0.00013 -0.00013 -0.00003 -0.00007 0.00003 0.00189 -0.00178 0.00183 -0.00184 0.00013 0.00003 0.00009 -0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00029 -0.00058 -0.00063 -0.00079 0.00000 -0.00023 -0.00016 -0.00002 -0.00159 -0.00019 0.00054 0.00033 0.00083 0.00002 0.00010 0.00010 -0.00003 0.00021 -0.00047 0.00002 0.00024 -0.00026 0.00011 -0.00093 0.00082 0.00030 0.00020 -0.00050 0.00011 0.00091 -0.00102 0.00039 -0.00046 0.00007 0.00048 -0.00024 -0.00025 -0.00037 -0.00034 -0.00044 0.00053 0.00029 0.00027 0.00011 0.00005 -0.00009 -0.00006 0.00170 -0.00185 0.00008 -0.00013 -0.00003 0.00029 0.00033 -0.00039 -0.00035 -0.00013 -0.00003 -0.00007 0.00003 0.00184 -0.00173 0.00178 -0.00180 0.00012 0.00003 0.00009 -0.00001 0.00000 -0.00004 0.00003 0.00000 3.59391 3.42630 3.39329 2.63174 2.80600 2.37417 2.44537 2.43579 2.77307 2.61260 2.78014 2.71742 2.64823 2.05975 2.08364 2.08364 2.07546 1.56727 2.01214 2.17205 2.03634 2.07479 1.95363 2.05922 2.27034 2.09562 2.20066 1.98690 1.97431 2.16305 2.14582 2.05913 2.28139 1.94266 2.16950 1.93685 2.17683 1.92122 1.92125 1.82579 1.90911 1.94264 1.94263 0.00008 -3.14156 3.14149 -0.00004 0.00130 3.14018 1.05289 -1.05292 3.14158 0.00053 -3.14105 3.14158 -0.00001 -0.00010 3.14157 3.14155 0.00003 -3.14018 -0.00131 0.00136 3.14022 -3.14152 0.00000 0.00007 3.14158 0.00005 3.14158 -3.14153 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000100 0.004424 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.440999e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 6 7 8 8 9 9 10 13 13 13 11 8 11 12 13 12 7 7 9 10 12 10 11 14 15 16 17 1.9017 1.8134 1.796 1.3931 1.4849 1.2565 1.2941 1.289 1.4683 1.3826 1.4709 1.4378 1.4009 1.09 1.1026 1.1026 1.0983 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 12 5 5 6 2 2 10 7 7 10 8 8 9 1 1 2 3 3 4 3 3 3 15 15 16 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 13 6 9 9 10 12 12 10 11 11 9 14 14 2 9 9 4 8 8 15 16 17 16 17 17 89.7863 115.3144 124.4482 116.6603 118.8916 111.9285 118.0377 130.0338 120.0529 126.0772 113.8699 113.1135 123.8815 123.005 117.9575 130.7406 111.3019 124.2756 110.9869 124.7374 110.0993 110.0988 104.6354 109.3532 111.2889 111.2891 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 8 8 13 13 12 12 12 5 5 6 6 2 2 12 12 2 2 10 10 7 7 11 11 7 7 10 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 8 8 11 11 12 12 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 10 12 1 9 4 8 15 16 17 10 11 10 11 9 14 9 14 3 4 3 4 8 14 8 14 1 2 1 -0.0017 -180.0011 179.9994 0.001 -0.0231 180.0253 60.3216 -60.3202 180.0007 0.0136 -179.988 180.0212 0.0196 0.002 180.0007 180.0013 0.0 -180.0248 0.0238 -0.0241 180.0245 -180.0027 -0.0014 -0.0013 180.0 0.0033 180.0015 -179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0374999999999 AuxInfo=1/0/N:13,10,9,8,11,12,1,7,4,5,6,3,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:17BrSOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;;s5s6;s2;s7;s8s9;s1s2s9;s3s4s8;s3;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.151125 0.000000 6.633752 3.935866 0.000000 6.195234 3.053598 2.270956 0.000000 4.578362 4.802848 5.181656 6.404059 0.000000 2.944011 4.548033 6.439416 7.012433 2.160624 0.000000 3.359654 3.991604 5.301425 6.091089 1.221859 1.214835 0.000000 4.329856 1.729129 2.325931 2.390793 4.088042 4.644063 3.700487 0.000000 2.899345 2.555105 4.245043 4.702764 2.283342 2.317067 1.467736 2.327151 0.000000 4.156206 2.569435 2.831583 3.671596 2.738047 3.618028 2.525634 1.368841 1.439639 0.000000 1.855394 1.724809 4.784932 4.565094 3.581190 2.869753 2.537537 2.502163 1.381959 2.360577 0.000000 5.694841 2.738707 1.375113 1.209814 5.265041 6.069464 5.062563 1.459394 3.757233 2.566744 3.914438 0.000000 8.006538 5.139857 1.455815 2.687480 6.553979 7.891513 6.744069 3.676907 5.698688 4.287281 6.174059 2.402870 0.000000 5.100679 3.632867 2.682869 4.160414 2.500671 3.998895 2.793279 2.192908 2.224694 1.091612 3.380840 2.958453 4.059524 0.000000 8.275944 5.328531 2.094683 2.684293 7.120381 8.353282 7.239403 4.026881 6.131215 4.772394 6.486403 2.692902 1.094675 4.650599 0.000000 8.275161 5.327889 2.094698 2.683966 7.120185 8.352642 7.238921 4.026513 6.130694 4.772070 6.485729 2.692910 1.094676 4.650505 1.803179 0.000000 8.604420 5.923642 1.998745 3.735493 6.549316 8.126267 6.933117 4.321217 6.073647 4.634020 6.749907 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21693 0.80690 1.03024 1.26228 1.35428 0.20986 0.37000 0.50384 0.01622 0.01937 0.01160 0.74107 1.22728 0.97855 1.00565 1.10642 0.84073 1.79072 1.79994 1.80591 0.21122 0.20910 0.20888 0.61199 0.73944 0.80557 0.22782 0.44782 0.77273 1.13233 0.85934 0.94931 0.87551 1.05663 1.12157 1.26384 0.23843 0.29271 0.47190 1.13246 0.85920 0.97415 0.83938 1.22218 1.16304 1.02333 0.33294 0.29319 0.36803 1.13260 0.85893 0.98253 0.91062 1.35177 0.94823 1.04829 0.41396 0.18021 0.35508 1.13261 0.85890 0.98252 0.91750 0.97897 1.32689 1.04334 0.18602 0.39435 0.35099 1.15947 0.83053 0.90011 0.55393 1.00043 0.99524 0.99562 0.11447 0.10325 0.28978 1.17424 0.81391 0.74733 0.63799 0.92257 0.86693 0.87400 0.00953 -0.06196 0.31185 1.17430 0.81405 0.76417 0.25303 0.85517 0.86728 0.88545 -0.10251 -0.28670 0.20670 1.17435 0.81398 0.75366 0.54967 0.88566 0.97599 0.76015 0.06013 0.14521 0.17242 1.17432 0.81400 0.72716 0.92155 0.84632 0.90994 0.85625 0.06877 0.10289 0.32094 1.17447 0.81389 0.80350 0.14258 0.92005 0.82295 0.76744 0.02903 0.08558 0.14480 1.17434 0.81430 0.75492 0.66500 0.67780 0.98139 0.98683 0.04666 0.19535 0.19743 0.49937 0.17095 0.51286 0.24222 0.51285 0.24223 0.51385 0.24769 -2.9771 0.5537 0.0004 3.0282 -90.2241 -94.3990 -88.1726 17.9401 -0.0017 -0.0019 0.7078 -3.4671 2.7593 17.9401 -0.0017 -0.0019 -136.9651 -82.0524 -0.0105 -17.6056 -41.2426 -0.0010 -19.7183 -33.2788 0.0084 0.0011 -3201.2891 -1261.5687 -100.3669 97.9508 -0.1830 -88.7421 -0.0890 -0.1377 -0.0802 -762.7711 -555.1876 -226.0193 -0.0207 -0.0301 -72.5417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0374999999999 AuxInfo=1/0/N:13,10,9,8,11,12,1,7,4,5,6,3,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:17BrSOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;;s5s6;s2;s7;s8s9;s1s2s9;s3s4s8;s3;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.169264 0.000000 6.743975 4.047511 0.000000 6.250037 3.091897 2.343274 0.000000 4.805987 4.960725 5.190775 6.478271 0.000000 3.099077 4.674767 6.533727 7.123382 2.285460 0.000000 3.515874 4.085884 5.319112 6.138479 1.294116 1.288974 0.000000 4.403235 1.813426 2.360500 2.418366 4.142277 4.729613 3.720300 0.000000 3.009381 2.648830 4.285975 4.755681 2.352826 2.376162 1.468289 2.353674 0.000000 4.241118 2.659490 2.869422 3.719700 2.770415 3.678839 2.517482 1.382633 1.437822 0.000000 1.901663 1.795985 4.858489 4.629910 3.673984 2.916045 2.557565 2.547504 1.400944 2.379118 0.000000 5.776065 2.821285 1.393075 1.256481 5.298100 6.161009 5.081810 1.470896 3.790292 2.586800 3.976803 0.000000 8.130502 5.253072 1.484874 2.752444 6.590395 8.015923 6.792659 3.728472 5.767391 4.354257 6.269906 2.431967 0.000000 5.202640 3.715988 2.681007 4.188842 2.509833 4.069025 2.789769 2.186308 2.227703 1.089961 3.401579 2.944730 4.096930 0.000000 8.391995 5.429885 2.132068 2.735544 7.170626 8.484024 7.295864 4.077585 6.204133 4.842236 6.583183 2.723141 1.102562 4.693887 0.000000 8.392561 5.430328 2.132061 2.735793 7.170932 8.484360 7.296216 4.077837 6.204512 4.842485 6.583655 2.723123 1.102562 4.693997 1.799164 0.000000 8.786715 6.083135 2.057970 3.816207 6.632161 8.305436 7.036991 4.417814 6.195573 4.757818 6.892466 3.309364 1.098303 4.252065 1.816929 1.816931 0.000000 0.9031985 0.2887615 0.2191163 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 20169 LenC2= 3627 LenP2D= 12298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 1.79D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -996.827496077855 -996.677697981082 0.149798096773 -996.994032551480 -0.316334570397 -996.463794762086 0.530237789394 -997.157449963997 -0.693655201911 -997.191377208720 -0.033927244723 -997.202784658402 -0.011407449682 -997.208814867161 -0.006030208759 -997.209138036402 -0.000323169240 -997.209144618517 -0.000006582115 -997.209147185758 -0.000002567241 -997.209147404446 -0.000000218688 -997.209147435945 -0.000000031499 -997.209147441837 -0.000000005892 -997.209147442023 -0.000000000186 -997.209147442063 -0.000000000040 -997.209147442054 0.000000000009 -997.209147442 17 9.860231242708e+02 -4.034409448082e+03 1.206320912628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876878. IVT= 85175 IEndB= 85175 NGot= 939524096 MDV= 880268041 LenX= 880268041 LenY= 880245991 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.17128425e+00 2.17826651e-01 1.46354766e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 0.013279954 0.020076133 0.000006321 -0.011791415 0.058429772 0.000002997 0.014052337 -0.014534623 -0.000041867 -0.037806461 0.060317991 -0.000030052 -0.025868843 -0.094123145 -0.000047733 0.093678703 0.037289653 0.000059059 -0.058817294 0.040798461 -0.000021345 -0.011354997 -0.015391234 -0.000045362 -0.012781954 -0.012064727 0.000008310 0.014670891 -0.017785229 -0.000004688 0.013109405 -0.014554812 0.000000232 0.029317792 -0.045186819 0.000111592 -0.001156554 -0.007527921 -0.000002741 -0.001246570 0.002242223 0.000000136 -0.005312552 0.001691125 -0.002965846 -0.005306041 0.001695286 0.002969184 -0.006666401 -0.001372134 0.000001802 0.094123145 0.027692080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.234590278319 -997.234668626837 -0.000078348519 -997.234654215649 0.000014411189 -997.234673073462 -0.000018857813 -997.234673974326 -0.000000900864 -997.234674666430 -0.000000692105 -997.234674757951 -0.000000091521 -997.234674770554 -0.000000012603 -997.234674771278 -0.000000000724 -997.234674771369 -0.000000000090 -997.234674771389 -0.000000000020 -997.234674771386 0.000000000004 -997.234674771 12 9.848622441586e+02 -3.995742594836e+03 1.187846183663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876878. IVT= 85175 IEndB= 85175 NGot= 939524096 MDV= 880268041 LenX= 880268041 LenY= 880245991 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.176009 -18.833404 -18.814086 -18.812593 -18.786943 -14.229284 -10.062820 -10.033772 -10.007749 -9.988584 -9.969648 -9.966663 -7.776714 -5.798923 -5.793809 -5.788044 -1.124419 -1.034308 -0.968528 -0.957502 -0.877050 -0.805225 -0.770965 -0.725644 -0.682230 -0.654796 -0.598100 -0.532396 -0.522633 -0.505817 -0.485820 -0.477438 -0.453137 -0.448138 -0.434187 -0.424564 -0.408695 -0.402171 -0.394597 -0.374503 -0.364281 -0.331056 -0.317371 -0.299156 -0.284963 -0.280154 -0.277666 -0.267788 -0.257645 -0.253207 -0.247901 -0.151436 -0.126346 -0.087669 -0.057902 -0.038385 -0.001218 0.012183 0.031299 0.039023 0.041429 0.047836 0.076468 0.082778 0.127895 0.134656 0.156540 0.158053 0.164268 0.170677 0.181755 0.206869 0.209621 0.218118 0.243570 0.252405 0.268884 0.273620 0.288611 0.291772 0.316865 0.335148 0.339777 0.346466 0.372280 0.373469 0.384890 0.391613 0.399152 0.409102 0.437337 0.447636 0.455734 0.471606 0.495517 0.507232 0.529166 0.533971 0.534471 0.560035 0.585579 0.611962 0.648706 0.662606 0.679937 0.698644 0.725174 0.726168 0.749001 0.776030 0.799104 0.805330 0.821382 0.837950 0.860039 0.887563 0.915335 0.973330 0.998874 1.027121 1.049117 1.067949 1.091133 1.208173 1.289561 1.343667 1.534314 1.632469 1.697163 1.729040 5.038388 5.072232 5.189527 7.396583 8.152345 22.238081 22.413080 22.483211 22.541818 22.600802 22.694753 31.328345 41.436968 41.476876 41.519701 41.540037 191.691277 121.095815 29.116096 29.116679 29.116842 29.117154 22.046921 15.956496 15.956570 15.954727 15.952986 15.958466 15.953514 18.393232 17.454881 17.461360 17.471699 2.492817 2.486678 2.812604 2.811163 1.625134 0.844764 2.086463 1.752688 1.872247 1.992710 1.833040 1.598915 2.398846 1.659436 1.671663 1.932060 2.297315 1.332103 1.885275 1.813534 1.617478 1.187141 1.619183 1.349427 1.992446 2.165482 0.985669 1.083676 1.988070 2.392208 2.149181 2.278801 2.476300 1.339768 2.483401 2.484543 1.987551 1.666880 2.154255 2.166224 2.578031 1.970029 2.026296 0.418169 0.232176 0.648563 1.247655 3.082179 1.858471 2.719208 1.110471 1.976617 1.890381 1.975868 1.971524 1.159657 1.881679 2.100039 1.489346 1.288728 1.972696 1.968158 1.311620 1.598541 1.760028 1.539386 1.566755 1.918746 1.872036 1.562910 1.470624 2.747675 2.087643 2.012479 1.044743 2.017820 3.089145 2.235122 2.528844 2.626456 2.333332 2.352348 2.454400 2.441347 2.267843 2.641297 2.472213 2.656937 2.689847 2.354961 2.341813 2.132880 2.599828 2.427423 2.692377 2.590412 2.577687 3.004392 2.588479 2.844497 2.692519 2.943581 2.831879 2.504211 3.106285 2.741258 2.870767 3.131011 2.782073 4.053028 4.894542 5.055489 5.389516 5.367072 13.832458 13.882273 13.861048 28.794984 4.566368 57.402130 57.408582 57.391681 57.397995 57.385833 57.390132 80.066346 105.851765 105.849056 105.841245 105.838580 495.336179 9.848622441586D+02 PT731S 2018-04-10T07:28:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O O O N C C C C C C H H H H 0.198486 0.469151 -0.261560 -0.207906 -0.182213 -0.172085 0.057153 -0.296392 0.569076 -0.291230 -0.742137 0.295693 -0.494017 0.329678 0.244918 0.244920 0.238465 0.00000 -14.22928 -10.06282 -10.03377 -10.00775 -9.98858 -9.96965 -9.96666 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-0.00048 -0.07563 1.49022 -1.72163 1.03129 0.12369 -0.06969 0.01167 0.24016 0.02095 0.00193 0.00001 0.01989 0.04153 -0.08055 -0.05661 -0.03181 0.00533 -0.12202 -0.00762 0.03569 0.03200 -0.00489 -0.00388 0.04001 0.01098 -0.00060 -0.01312 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21869 0.80209 1.06094 1.22036 1.35341 0.24134 0.35753 0.50764 0.01449 0.01801 0.01213 0.74113 1.22720 0.97968 1.00517 1.11285 0.86118 1.78941 1.79761 1.80639 0.21171 0.20986 0.20915 0.59000 0.70365 0.80586 0.26529 0.47137 0.80123 1.13240 0.85929 0.95290 0.88945 1.04696 1.10431 1.26259 0.25328 0.29415 0.47254 1.13255 0.85913 0.97814 0.86030 1.22029 1.12814 1.01956 0.35658 0.30222 0.38100 1.13278 0.85881 0.99255 0.93341 1.33870 0.90055 1.04235 0.43143 0.19903 0.37183 1.13278 0.85879 0.99255 0.94007 0.92961 1.31567 1.03544 0.20391 0.41533 0.36685 1.15965 0.83049 0.89330 0.64369 0.97291 0.96778 0.97401 0.10808 0.10269 0.30958 1.17436 0.81393 0.74366 0.66411 0.90742 0.83463 0.85686 -0.00505 -0.03980 0.30564 1.17434 0.81409 0.76565 0.26393 0.85397 0.85632 0.88091 -0.12682 -0.30635 0.20281 1.17437 0.81399 0.75589 0.55339 0.88455 0.97387 0.75639 0.05461 0.13391 0.18033 1.17449 0.81398 0.72625 0.95033 0.80863 0.88745 0.83262 0.10413 0.08934 0.31552 1.17457 0.81392 0.80199 0.20000 0.90461 0.80748 0.75338 0.02005 0.06832 0.15790 1.17437 0.81432 0.75305 0.67480 0.66317 0.98067 0.98336 0.04986 0.19892 0.20048 0.49881 0.16894 0.50919 0.24268 0.50919 0.24269 0.51210 0.24678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O O O N C C C C C C H H H H 0.193377 0.411257 -0.267871 -0.237907 -0.201444 -0.190992 0.037826 -0.255761 0.621155 -0.281288 -0.702735 0.297773 -0.493005 0.332248 0.248126 0.248122 0.241119 0.00000 -1.29609762e+00 2.90541956e-01 -7.85400770e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2944 0.7385 -0.0002 3.3761 -90.1359 -93.9656 -89.0282 19.7215 -0.0002 -0.0013 0.9073 -2.9224 2.0151 19.7215 -0.0002 -0.0013 -153.3904 -82.8866 0.0057 -18.0394 -43.0746 -0.0103 -21.2037 -35.5487 -0.0004 -0.0058 -3239.9731 -1352.5878 -101.8958 114.9842 0.1008 -89.1979 0.0175 0.1051 0.0318 -781.4831 -570.0912 -244.8065 -0.0018 0.0372 -77.5989 0 -997.2346748 5.84E-9 1.976E-4 0.6745591,-2.1727237,1.4981646,14.6624694,-0.0001198,-0.0010023 C01 [X(C6H4Br1N1O4S1)] -1.2960976 0.290542 -0.0000785 @ 0.000119905 0.000020467 -0.000000493 0.000032846 -0.000207079 0.000002690 0.000207220 0.000187310 0.000028349 0.000124239 -0.000037028 0.000038259 0.000010448 0.000069012 -0.000005011 0.000029847 0.000050377 -0.000005825 -0.000356559 0.000106743 0.000013816 0.000362928 -0.000040037 0.000025216 0.000511435 -0.000697399 -0.000004002 -0.000265719 0.000140407 0.000003710 -0.000334442 0.000475164 0.000000184 -0.000573345 -0.000092547 -0.000099867 -0.000068883 0.000015819 0.000002821 0.000119441 -0.000035778 0.000000244 0.000022953 0.000023562 -0.000063492 0.000020245 0.000021599 0.000062744 0.000037440 -0.000000592 0.000000657 262.0374999999999 AuxInfo=1/0/N:13,10,9,8,11,12,1,7,4,5,6,3,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:17BrSOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;;s5s6;s2;s7;s8s9;s1s2s9;s3s4s8;s3;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292194 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H4BrNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.0374999999999 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,1,7,4,5,6,3,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:17BrSOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;;s5s6;s2;s7;s8s9;s1s2s9;s3s4s8;s3;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2966.inp" -scrdir="/scratch/" chk=000292194-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000750 0.000205 0.004956 0.002237 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.016050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.7994625670 147 335 147 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0374999999999 AuxInfo=1/0/N:13,10,9,8,11,12,1,7,4,5,6,3,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:17BrSOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;;s5s6;s2;s7;s8s9;s1s2s9;s3s4s8;s3;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.169265 0.000000 6.743976 4.047511 0.000000 6.250037 3.091896 2.343275 0.000000 4.805987 4.960725 5.190775 6.478271 0.000000 3.099078 4.674768 6.533728 7.123382 2.285459 0.000000 3.515875 4.085885 5.319113 6.138479 1.294116 1.288973 0.000000 4.403236 1.813426 2.360500 2.418366 4.142276 4.729614 3.720301 0.000000 3.009382 2.648830 4.285974 4.755681 2.352825 2.376162 1.468290 2.353674 0.000000 4.241119 2.659490 2.869422 3.719700 2.770415 3.678839 2.517482 1.382633 1.437821 0.000000 1.901664 1.795985 4.858488 4.629910 3.673984 2.916046 2.557566 2.547504 1.400944 2.379117 0.000000 5.776065 2.821285 1.393076 1.256481 5.298101 6.161010 5.081811 1.470896 3.790291 2.586801 3.976803 0.000000 8.130503 5.253072 1.484874 2.752444 6.590396 8.015924 6.792660 3.728472 5.767391 4.354258 6.269906 2.431967 0.000000 5.202640 3.715988 2.681007 4.188841 2.509833 4.069025 2.789770 2.186308 2.227702 1.089960 3.401579 2.944730 4.096930 0.000000 8.391995 5.429885 2.132068 2.735544 7.170626 8.484024 7.295864 4.077585 6.204133 4.842236 6.583183 2.723141 1.102562 4.693887 0.000000 8.392562 5.430328 2.132061 2.735793 7.170933 8.484360 7.296217 4.077837 6.204511 4.842486 6.583654 2.723123 1.102562 4.693997 1.799164 0.000000 8.786715 6.083135 2.057970 3.816208 6.632161 8.305436 7.036992 4.417814 6.195573 4.757819 6.892466 3.309365 1.098303 4.252065 1.816930 1.816932 0.000000 C6H4BrNO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0374999999999 AuxInfo=1/0/N:13,10,9,8,11,12,1,7,4,5,6,3,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:17BrSOO1O1O1NC3C3C3C3C3CHHHH/rB:;;;;;s5s6;s2;s7;s8s9;s1s2s9;s3s4s8;s3;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.9031984 0.2887615 0.2191163 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 20169 LenC2= 3627 LenP2D= 12298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 1.79D-03 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -996.829044317065 -996.088007814565 0.741036502500 -996.536237522482 -0.448229707917 -995.919332869662 0.616904652820 -997.196646928444 -1.277314058782 -997.168007877878 0.028639050566 -997.112711146415 0.055296731463 -997.228633469631 -0.115922323216 -997.234366689895 -0.005733220264 -997.234630906634 -0.000264216739 -997.234663516281 -0.000032609647 -997.234670975001 -0.000007458721 -997.234671209732 -0.000000234731 -997.234671244507 -0.000000034775 -997.234671247557 -0.000000003050 -997.234671248212 -0.000000000654 -997.234671248289 -0.000000000078 -997.234671248293 -0.000000000004 -997.234671248 18 9.848622966733e+02 -3.995742647230e+03 1.187846216741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877114. IVT= 85411 IEndB= 85411 NGot= 939524096 MDV= 880267805 LenX= 880267805 LenY= 880245755 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. MDV= 939523775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60797165. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 53 vectors produced by pass 0 Test12= 9.07D-15 1.85D-09 XBig12= 5.49D+02 1.51D+01. AX will form 53 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.07D-15 1.85D-09 XBig12= 8.40D+02 9.47D+00. 51 vectors produced by pass 2 Test12= 9.07D-15 1.85D-09 XBig12= 2.93D+00 5.27D-01. 51 vectors produced by pass 3 Test12= 9.07D-15 1.85D-09 XBig12= 5.40D-03 1.12D-02. 48 vectors produced by pass 4 Test12= 9.07D-15 1.85D-09 XBig12= 1.38D-06 1.90D-04. 18 vectors produced by pass 5 Test12= 9.07D-15 1.85D-09 XBig12= 1.30D-10 1.49D-06. 2 vectors produced by pass 6 Test12= 9.07D-15 1.85D-09 XBig12= 3.00D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 274 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.305 -3.354 135.738 0.012 -0.002 47.298 406.022 -22.205 348.671 0.018 -0.002 68.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.900S 2018-04-10T07:31:11.000+02:00 -88.17601 -18.83340 -18.81408 -18.81259 -18.78694 -14.22928 -10.06282 -10.03377 -10.00775 -9.98858 -9.96965 -9.96666 -7.77671 -5.79892 -5.79381 -5.78804 -1.12442 -1.03431 -0.96853 -0.95750 -0.87705 -0.80523 -0.77096 -0.72564 -0.68223 -0.65479 -0.59810 -0.53240 -0.52263 -0.50582 -0.48582 -0.47744 -0.45314 -0.44813 -0.43419 -0.42457 -0.40869 -0.40217 -0.39460 -0.37450 -0.36428 -0.33105 -0.31737 -0.29916 -0.28496 -0.28015 -0.27766 -0.26779 -0.25764 -0.25321 -0.24790 -0.15144 -0.12635 -0.08767 -0.05790 -0.03838 -0.00121 0.01219 0.03130 0.03905 0.04144 0.04784 0.07649 0.08278 0.12789 0.13466 0.15655 0.15806 0.16427 0.17069 0.18176 0.20690 0.20964 0.21812 0.24359 0.25249 0.26894 0.27363 0.28861 0.29174 0.31686 0.33515 0.33979 0.34650 0.37229 0.37348 0.38492 0.39161 0.39912 0.40917 0.43731 0.44769 0.45575 0.47163 0.49551 0.50723 0.52916 0.53399 0.53448 0.56002 0.58555 0.61194 0.64870 0.66262 0.67994 0.69863 0.72518 0.72614 0.74900 0.77603 0.79910 0.80533 0.82138 0.83796 0.86003 0.88754 0.91533 0.97333 0.99886 1.02713 1.04915 1.06797 1.09115 1.20823 1.28962 1.34366 1.53432 1.63250 1.69716 1.72905 5.03840 5.07225 5.18951 7.39657 8.15227 22.23808 22.41308 22.48321 22.54182 22.60080 22.69476 31.32835 41.43697 41.47688 41.51970 41.54004 191.69128 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O O O N C C C C C C H H H H 0.193421 0.411233 -0.267892 -0.237932 -0.201431 -0.190970 0.037799 -0.255652 0.621234 -0.281463 -0.702773 0.297829 -0.493041 0.332272 0.248123 0.248119 0.241125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S O O O O N C C C C C C 0.193421 0.411233 -0.267892 -0.237932 -0.201431 -0.190970 0.037799 -0.255652 0.621234 0.050809 -0.702773 0.297829 0.244326 0.00000 -1.17944812e+00 -6.11012388e-01 7.82993944e-05 1.97304601e+02 -3.35356314e+00 1.35737859e+02 1.20488856e-02 -2.29509720e-03 4.72977504e+01 -3.9305 -0.0018 -0.0014 -0.0012 2.4230 4.2497 35.6122 49.3740 69.7810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6007 49.3723 69.7770 87.3018 91.7993 131.2615 146.2902 168.2261 209.5836 262.1034 285.5563 288.8455 326.4259 382.5215 420.8778 469.7268 558.4319 586.3087 657.5554 699.3095 702.8676 718.6844 733.3646 851.5787 874.6251 914.8077 967.5972 1031.0871 1113.3130 1134.1009 1149.4379 1202.7201 1241.7642 1323.2011 1372.2106 1424.2866 1452.9364 1455.3787 1461.7629 1545.0292 1623.1241 3009.8790 3114.0373 3157.5585 3219.6100 15.5187 5.6309 2.0314 6.2508 1.8876 6.7147 21.2519 5.2648 10.0292 8.8684 10.3571 6.0679 13.8624 13.0214 14.9504 7.4470 5.7868 6.8225 9.7571 7.3046 9.2940 11.3640 6.1519 10.9968 9.6816 1.4201 10.8937 6.2528 1.2597 1.5586 1.4354 11.5828 7.2158 6.3394 11.6320 1.2053 1.0493 7.8772 1.0967 7.9930 10.3054 1.0295 1.1049 1.1051 1.0958 0.0116 0.0081 0.0058 0.0281 0.0094 0.0682 0.2680 0.0878 0.2596 0.3590 0.4976 0.2983 0.8703 1.1226 1.5603 0.9681 1.0632 1.3818 2.4856 2.1047 2.7052 3.4583 1.9494 4.6986 4.3635 0.7002 6.0092 3.9167 0.9199 1.1811 1.1173 9.8718 6.5556 6.5396 12.9046 1.4405 1.3050 9.8304 1.3807 11.2418 15.9962 5.4949 6.3130 6.4916 6.6928 0.0021 2.5011 0.0006 2.5176 0.9069 0.1188 0.6458 10.4945 2.1068 5.5620 2.3611 20.3482 0.3747 0.4981 2.2104 7.3846 1.2900 14.8701 6.5966 30.7785 17.9018 0.5184 0.7336 13.3053 6.3698 23.3815 26.0411 173.2391 0.0259 135.9034 22.6135 305.5766 206.3103 103.3423 60.0794 19.1178 16.1210 191.5189 1.4044 32.2962 242.6279 32.2838 22.2220 11.0754 16.3422 35 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.64 0.00 0.00 -0.73 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.00 -0.02 0.05 -0.07 0.02 -0.05 -0.07 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.21 0.00 0.00 -0.28 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.31 0.00 0.00 -0.08 0.10 -0.30 0.15 -0.10 0.30 0.15 0.00 0.00 0.68 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.06 -0.06 -0.46 -0.43 0.06 0.46 -0.43 0.00 0.00 0.36 -0.06 -0.05 0.00 -0.05 0.12 0.00 -0.14 -0.08 0.00 0.19 -0.03 0.00 0.19 0.08 0.00 0.11 -0.05 0.00 0.11 0.04 0.00 0.00 0.16 0.00 0.04 0.09 0.00 0.03 0.14 0.00 -0.02 0.07 0.00 0.03 0.04 0.00 -0.11 -0.35 0.00 0.07 0.17 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 -0.29 -0.43 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.10 -0.48 -0.26 -0.10 0.48 -0.26 0.00 0.00 0.57 0.00 0.00 -0.06 0.00 0.00 0.28 0.00 0.00 -0.17 0.00 0.00 -0.09 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.28 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 -0.47 0.26 -0.08 0.25 -0.26 0.08 0.25 0.00 0.00 0.42 0.03 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