Gaussian 09 GINC-KIMIK2023 CBGUSER 000283003 EM64L-G09RevD.01 30-Mar-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 243.44139999999993 0 1 AuxInfo=1/0/N:11,8,9,5,6,7,10,12,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18BrClOO1C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;s1s5;s5;s6s7;s2s6s8;s5;s3s4s6;s8;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14775.inp" -scrdir="/scratch/" chk=000283003.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 000283003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R18 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 11 11 11 7 10 12 18 12 7 8 11 9 10 12 9 10 13 14 15 16 17 1.9033 1.7114 1.3844 0.9954 1.2074 1.4115 1.4035 1.4865 1.4076 1.405 1.475 1.3921 1.396 1.0919 1.0991 1.1038 1.1038 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 12 7 7 8 9 9 10 1 1 5 5 5 10 6 6 7 2 2 6 5 5 5 15 15 16 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 18 8 11 11 10 12 12 5 9 9 10 13 13 7 14 14 6 8 8 15 16 17 16 17 17 4 6 6 111.9391 118.3328 121.2727 120.3945 118.6315 120.4153 120.9532 120.0489 118.4199 121.5311 120.2026 119.9808 119.8166 119.9514 118.9416 121.107 120.0685 118.5809 121.3506 111.4627 111.4646 113.291 106.3151 106.9566 106.9548 118.8193 110.5282 130.6525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 18 18 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 1 1 5 5 5 5 13 13 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 4 6 1 9 1 9 10 13 10 13 15 16 17 15 16 17 7 14 7 14 2 8 2 8 3 4 3 4 6 14 6 14 2 6 2 6 0.0036 -179.9983 -179.9979 0.0017 0.0018 -179.9987 -0.001 179.9977 179.9993 -0.002 -59.3211 59.2949 179.9864 120.6785 -120.7055 -0.014 -0.001 179.9982 -179.9991 0.0001 179.9997 0.0016 -0.0022 179.9997 -0.0417 179.9563 179.9603 -0.0418 179.9989 -0.0003 -0.0006 -179.9998 -179.9987 -0.0006 0.0025 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3828 NPrTT= 18975 LenC2= 3602 LenP2D= 12442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.40D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00945 0.01097 0.01337 0.01548 0.01729 0.01899 0.01989 0.02041 0.02056 0.02072 0.02093 0.02102 0.02119 0.07257 0.07381 0.15260 0.16000 0.16000 0.16000 0.16010 0.16047 0.18234 0.20574 0.23859 0.24016 0.24823 0.25000 0.25000 0.25000 0.25182 0.29081 0.33265 0.33266 0.33714 0.33841 0.33958 0.34579 0.35679 0.38028 0.41278 0.42650 0.45217 0.45565 0.47454 0.48043 0.48507 0.52516 0.97305 RFO step: Lambda=-2.71712141D-05 EMin= 9.44951906D-03 1 2 3 0.00174463 0.00000492 0.00000000 0.00000366 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.70948 3.41736 2.66895 1.87851 2.36391 2.68561 2.67660 2.85614 2.68941 2.68861 2.82127 2.64843 2.66443 2.06820 2.06275 2.08967 2.08972 2.08315 1.88603 2.03291 2.14745 2.10282 2.04986 2.07453 2.15879 2.09368 2.05855 2.13096 2.13334 2.07586 2.07398 2.11319 2.05925 2.11075 2.15277 2.02430 2.10612 1.93785 1.93793 1.94097 1.85851 1.89304 1.89280 2.11365 1.94132 2.22821 0.00064 3.14098 -3.14095 -0.00002 0.00055 3.14147 -0.00003 -3.14138 -3.14153 0.00031 -1.03152 1.03262 -3.14116 2.10997 -2.10908 0.00032 0.00034 3.14133 -3.14056 0.00043 3.14148 -0.00038 -0.00084 3.14047 0.00165 -3.14130 -3.13920 0.00104 3.14080 -0.00017 -0.00014 -3.14111 3.14158 0.00024 -0.00026 3.14159 0.00005 0.00092 -0.00108 0.00029 -0.00103 -0.00011 0.00030 -0.00009 0.00046 -0.00085 -0.00091 -0.00035 -0.00064 -0.00019 -0.00006 -0.00012 -0.00012 -0.00022 0.00047 0.00002 0.00000 -0.00003 -0.00032 -0.00030 0.00062 -0.00020 -0.00004 0.00024 -0.00062 0.00032 0.00030 -0.00025 0.00009 0.00016 -0.00052 -0.00041 0.00092 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00076 0.00004 0.00072 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 0.00072 -0.00092 0.00028 -0.00022 -0.00041 -0.00013 -0.00038 -0.00064 -0.00056 -0.00179 -0.00063 -0.00074 0.00000 0.00052 -0.00013 -0.00013 -0.00018 -0.00052 -0.00005 -0.00003 0.00008 0.00014 -0.00186 0.00171 -0.00045 -0.00016 0.00061 -0.00066 0.00042 0.00024 -0.00064 0.00009 0.00055 0.00043 -0.00102 0.00060 -0.00040 -0.00040 -0.00023 0.00030 0.00039 0.00040 0.00014 -0.00148 0.00134 0.00007 -0.00008 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00013 -0.00001 0.00007 0.00011 -0.00003 0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00017 0.00000 0.00020 0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00155 0.00400 -0.00158 0.00054 -0.00049 0.00012 0.00104 0.00025 0.00187 -0.00203 -0.00158 -0.00030 -0.00103 -0.00059 -0.00069 -0.00031 -0.00031 -0.00058 0.00327 0.00007 0.00019 -0.00026 -0.00181 0.00053 0.00128 -0.00084 -0.00028 0.00112 -0.00259 0.00131 0.00127 -0.00073 0.00027 0.00045 -0.00282 -0.00111 0.00393 -0.00013 -0.00009 0.00005 -0.00002 0.00009 0.00009 -0.00352 0.00195 0.00158 -0.00192 0.00258 -0.00018 -0.00006 -0.00014 -0.00002 0.00002 0.00004 -0.00002 0.00000 0.00041 0.00024 0.00034 0.00045 0.00028 0.00038 0.00006 0.00010 -0.00002 0.00002 -0.00001 -0.00010 0.00007 -0.00001 -0.00162 0.00324 -0.00171 0.00315 0.00014 0.00009 0.00002 -0.00003 -0.00002 0.00006 -0.00005 0.00004 0.00091 0.00471 -0.00250 0.00082 -0.00071 -0.00029 0.00091 -0.00013 0.00123 -0.00259 -0.00337 -0.00093 -0.00177 -0.00060 -0.00017 -0.00044 -0.00044 -0.00075 0.00274 0.00002 0.00016 -0.00017 -0.00166 -0.00132 0.00299 -0.00129 -0.00044 0.00173 -0.00325 0.00174 0.00151 -0.00136 0.00036 0.00100 -0.00239 -0.00214 0.00453 -0.00053 -0.00049 -0.00018 0.00028 0.00048 0.00049 -0.00338 0.00046 0.00291 -0.00184 0.00249 -0.00016 -0.00007 -0.00014 -0.00005 0.00003 0.00005 0.00001 0.00003 0.00054 0.00023 0.00041 0.00056 0.00025 0.00043 0.00008 0.00009 0.00002 0.00004 -0.00002 -0.00011 0.00004 -0.00006 -0.00145 0.00324 -0.00151 0.00318 0.00010 0.00008 0.00002 0.00000 -0.00002 0.00006 -0.00004 0.00004 3.71039 3.42207 2.66645 1.87933 2.36320 2.68533 2.67752 2.85600 2.69064 2.68602 2.81790 2.64750 2.66265 2.06760 2.06258 2.08923 2.08928 2.08240 1.88878 2.03292 2.14761 2.10265 2.04820 2.07321 2.16178 2.09239 2.05811 2.13269 2.13009 2.07760 2.07550 2.11183 2.05961 2.11175 2.15038 2.02216 2.11064 1.93732 1.93745 1.94079 1.85878 1.89352 1.89330 2.11027 1.94178 2.23113 -0.00120 -3.13971 -3.14110 -0.00009 0.00041 3.14142 0.00000 -3.14133 -3.14151 0.00035 -1.03098 1.03285 -3.14076 2.11053 -2.10883 0.00075 0.00041 3.14142 -3.14054 0.00047 3.14146 -0.00050 -0.00081 3.14042 0.00019 -3.13805 -3.14072 0.00423 3.14090 -0.00009 -0.00012 -3.14112 3.14156 0.00030 -0.00030 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001076 0.000343 0.006490 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.804697e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 11 11 11 7 10 12 18 12 7 8 11 9 10 12 9 10 13 14 15 16 17 1.963 1.8084 1.4123 0.9941 1.2509 1.4212 1.4164 1.5114 1.4232 1.4228 1.493 1.4015 1.41 1.0944 1.0916 1.1058 1.1058 1.1024 -DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 12 7 7 8 9 9 10 1 1 5 5 5 10 6 6 7 2 2 6 5 5 5 15 15 16 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 18 8 11 11 10 12 12 5 9 9 10 13 13 7 14 14 6 8 8 15 16 17 16 17 17 4 6 6 108.0618 116.4771 123.0399 120.483 117.4484 118.8618 123.6898 119.9589 117.9463 122.0948 122.2312 118.9382 118.8306 121.0769 117.9862 120.9369 123.3447 115.9838 120.6715 111.0304 111.0355 111.2094 106.4846 108.4632 108.4495 121.1032 111.2296 127.6672 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 18 18 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 1 1 5 5 5 5 13 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 4 6 1 9 1 9 10 13 10 13 15 16 17 15 16 17 7 14 7 14 2 8 2 8 3 4 3 4 6 14 6 14 2 6 2 0.0366 -180.0348 -179.9629 -0.0011 0.0313 179.9931 -0.0018 -179.9878 -179.9962 0.0179 -59.1017 59.1647 -179.9754 120.8923 -120.8413 0.0186 0.0192 179.9848 -179.9408 0.0248 179.9938 -0.022 -0.0483 179.9359 0.0943 -179.9831 -179.863 0.0596 179.9546 -0.01 -0.008 -179.9726 179.9992 0.0138 -0.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.44139999999993 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0.00002 -0.00669 0.00006 -0.05407 0.04694 0.18446 0.00025 -0.05759 0.00002 0.00252 0.00305 0.00595 -0.02490 0.00002 -0.03614 -0.08037 0.02488 0.01547 0.04964 -0.02264 -0.00010 0.00011 -0.06770 0.01805 -0.00039 0.00002 -0.01535 -0.00002 -0.00642 0.02824 0.00239 0.03673 0.01747 -0.00001 0.11945 -0.04982 -0.00490 0.03886 -0.00020 -0.06407 -0.14493 0.00076 0.03163 -0.00022 0.05357 0.02280 0.06011 0.20870 0.07393 0.26926 0.00080 -0.05753 0.04784 -0.00016 -0.01693 0.00087 0.21297 0.00037 -0.77267 -0.21122 -0.05544 -0.35501 -0.42291 0.05187 0.20279 -0.17902 -0.00023 0.14203 0.29056 0.39848 -0.48533 -0.06192 -0.08417 -0.29907 0.24001 0.55304 0.47019 0.00001 -0.00020 0.01559 -0.03028 -0.00376 -0.00326 -0.00257 0.00534 0.00405 0.00144 0.00578 0.01068 -0.00015 -0.02689 0.01574 -0.00102 0.00001 0.00043 -0.00005 -0.00141 0.00025 0.00038 0.00024 0.00125 0.00078 0.00037 0.00028 0.00021 0.00005 0.00000 0.00009 0.01136 -0.00578 -0.00548 0.00357 0.00522 0.00986 0.00410 -0.02281 0.06186 -0.01343 -0.06779 0.05049 0.03801 -0.03794 0.00000 -0.00575 -0.04520 0.01350 0.00001 -0.03164 0.00001 -0.02640 0.07466 0.04809 -0.00003 0.00581 -0.00001 0.00002 -0.00485 0.00003 0.02053 -0.00003 -0.00003 0.00007 -0.01852 0.00023 -0.32704 0.30416 1.24286 0.00173 -0.42815 0.00038 0.00918 -0.01301 0.16859 -0.33392 0.00049 -0.59263 -0.63382 -0.11109 -0.18608 0.40262 -0.00267 -0.00071 0.00102 -0.52091 0.22246 0.13425 0.00187 -0.35194 0.00045 -0.05456 -0.35806 0.05119 0.25641 -0.12419 0.00038 0.09997 -0.35916 -0.02036 0.15912 -0.00028 -0.10973 -0.45011 0.00221 0.19514 0.00047 -0.32840 0.00324 -0.02928 -0.01957 0.06063 -0.14925 -0.00004 -0.20334 -0.13572 0.00005 -0.05528 -0.53601 -0.45095 -0.00139 1.68181 0.55523 -0.00878 0.28880 0.49427 -0.40416 -0.70355 -0.40620 0.00079 -0.49206 -0.62325 0.11425 -0.43240 0.13673 -0.18804 -0.29582 0.12644 -0.17726 -0.31580 0.00001 -0.00836 -0.00723 -0.10723 -0.00509 -0.02462 0.05276 -0.05432 -0.03933 -0.03027 -0.03064 -0.01629 -0.01844 -0.00816 -0.00113 -0.00265 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21293 0.79470 1.17246 1.14799 1.35304 0.34969 0.32903 0.54596 0.01791 0.01874 0.02083 0.74383 1.22402 0.97471 1.00907 1.09618 0.91368 1.79452 1.79275 1.80155 0.22715 0.22753 0.22742 0.82822 0.80364 0.90811 0.72152 0.69823 0.93831 1.13229 0.85947 0.94647 0.88180 1.12164 1.07755 1.27037 0.34986 0.29435 0.52298 1.13246 0.85918 0.97483 0.83677 1.13627 1.25611 1.01583 0.24934 0.37461 0.36164 1.17440 0.81394 0.76426 0.33499 0.92956 0.90793 0.74987 -0.08971 -0.39164 0.17737 1.17425 0.81392 0.75142 0.40137 0.89680 0.91486 0.83478 -0.04871 -0.32303 0.22390 1.17441 0.81387 0.73632 0.73964 0.87339 0.85944 0.84273 0.07690 0.00409 0.28887 1.17434 0.81398 0.75097 0.52205 0.90153 0.94643 0.78842 0.07579 0.22536 0.22794 1.17437 0.81390 0.75557 0.55408 0.90896 0.96677 0.74475 -0.06107 0.19810 0.19189 1.17435 0.81379 0.74778 0.68538 0.89876 0.88498 0.81928 0.10994 -0.02249 0.24861 1.17414 0.81428 0.72200 0.74019 0.87989 0.94004 0.93497 0.13574 0.26698 0.23046 1.17452 0.81384 0.80524 0.17541 0.93816 0.80246 0.75094 0.14208 0.10467 0.16743 0.51209 0.21684 0.50341 0.19616 0.50521 0.23589 0.50521 0.23589 0.51305 0.24940 0.46880 0.14232 -2.1824 0.3003 -0.0186 2.2030 -82.8561 -81.2112 -86.3530 12.7202 0.4586 0.4413 0.6173 2.2622 -2.8796 12.7202 0.4586 0.4413 34.8568 1.3974 -18.3812 25.3609 23.8079 -5.2571 21.9439 0.1203 -5.6352 1.4506 -2451.0419 -1311.4361 -107.5333 363.0989 2.3504 258.0273 -20.9553 -1.8849 -26.6396 -554.9219 -432.8617 -255.2891 -0.7549 2.3236 76.8655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.44139999999993 AuxInfo=1/0/N:11,8,9,5,6,7,10,12,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18BrClOO1C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;s1s5;s5;s6s7;s2s6s8;s5;s3s4s6;s8;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.570900 0.000000 5.245383 4.659386 0.000000 6.594313 2.989105 2.320532 0.000000 2.942653 4.089155 5.035435 5.265650 0.000000 4.249652 2.850088 2.398059 2.464991 2.891252 0.000000 1.962972 4.607929 4.091811 4.911685 1.421165 2.459421 0.000000 4.243904 2.737228 4.851692 4.456153 1.416398 2.461460 2.412631 0.000000 2.897585 4.139469 2.692250 3.697489 2.469901 1.423175 1.401491 2.798454 0.000000 4.765482 1.808391 3.749072 3.052703 2.474744 1.422751 2.803117 1.409953 2.432352 0.000000 3.254508 5.261310 6.507435 6.755537 1.511403 4.402421 2.578037 2.542134 3.868182 3.852357 0.000000 5.391281 3.256001 1.412347 1.250925 4.383259 1.492954 3.809261 3.853350 2.511085 2.570913 5.894636 0.000000 5.110787 2.810258 5.839567 5.140254 2.168903 3.443469 3.409787 1.094445 3.892820 2.161949 2.734483 4.729842 0.000000 2.990955 5.009142 2.257983 3.928835 3.459304 2.162151 2.174538 3.889985 1.091560 3.416388 4.750995 2.678177 4.984312 0.000000 3.131018 5.955545 6.873548 7.295295 2.169492 4.915628 2.901847 3.278530 4.227729 4.504545 1.105807 6.377752 3.510128 4.995703 0.000000 3.132518 5.955263 6.875125 7.295776 2.169576 4.915879 2.902339 3.278313 4.228155 4.504442 1.105834 6.378389 3.509544 4.996416 1.771908 0.000000 4.354683 5.138556 7.163507 7.079582 2.169112 4.896821 3.483345 2.635794 4.639012 4.044908 1.102357 6.372033 2.362545 5.611996 1.791676 1.791543 0.000000 6.205566 5.136657 0.994066 2.370106 5.993815 3.251628 5.084477 5.709733 3.683916 4.507162 7.477977 1.963026 6.648831 3.215112 7.851110 7.852829 8.100250 0.000000 0.9793970 0.3309991 0.2477743 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3828 NPrTT= 18975 LenC2= 3584 LenP2D= 12342. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.96D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -931.418019772066 -931.411796791300 0.006222980766 -931.590484638300 -0.178687847000 -931.522804704681 0.067679933619 -931.661756305191 -0.138951600510 -931.668425377947 -0.006669072756 -931.669335902637 -0.000910524690 -931.669420605839 -0.000084703202 -931.669422567391 -0.000001961552 -931.669422947075 -0.000000379684 -931.669422962160 -0.000000015086 -931.669422970411 -0.000000008250 -931.669422970749 -0.000000000339 -931.669422970802 -0.000000000053 -931.669422970811 -0.000000000008 -931.669422971 15 9.200388825387e+02 -3.646429679504e+03 1.066297107678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.58611101e-01 1.18129891e-01 -7.29917961e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.014447265 0.016025101 0.000536671 0.026971334 -0.043464013 -0.001583675 -0.005536177 0.031159437 0.001333338 0.054097719 -0.045582071 -0.001240835 -0.003484341 -0.002341872 -0.000136669 0.001584971 0.000385889 0.000020455 0.008714608 -0.006131679 -0.000171635 -0.002667071 -0.001375122 -0.000069189 0.002599756 0.012893759 0.000587851 -0.016314714 0.017851285 0.000580086 -0.016319512 -0.005235977 -0.000446830 -0.033106145 0.037400490 0.001182081 -0.000470899 -0.000985147 -0.000059435 -0.000603685 -0.005338393 -0.000251365 -0.000851227 0.001736216 0.000923009 -0.000844277 0.001772937 -0.000799270 0.002957578 -0.003186584 -0.000113243 -0.002280652 -0.005584257 -0.000291343 0.054097719 0.015444177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.682440952826 -931.682864243004 -0.000423290179 -931.682815934361 0.000048308643 -931.682889412564 -0.000073478203 -931.682890851351 -0.000001438787 -931.682891245648 -0.000000394297 -931.682891324526 -0.000000078878 -931.682891336915 -0.000000012389 -931.682891337504 -0.000000000590 -931.682891337540 -0.000000000036 -931.682891337543 -0.000000000003 -931.682891338 11 9.193129304955e+02 -3.613877672676e+03 1.050416958512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626560. IVT= 79921 IEndB= 79921 NGot= 939524096 MDV= 889329110 LenX= 889329110 LenY= 889308788 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= 10011 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 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 -100.715585 -18.818441 -18.776251 -10.052133 -9.994054 -9.981550 -9.961086 -9.960508 -9.944318 -9.941248 -9.916282 -9.194570 -7.020760 -7.006858 -7.005467 -1.024979 -0.945049 -0.839416 -0.798633 -0.757080 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0.06328 -0.05126 -0.03960 -0.02761 -0.02820 -0.01781 0.01604 -0.01258 -0.00224 -0.00310 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21463 0.78838 1.17231 1.13318 1.35353 0.36755 0.33590 0.55398 0.01785 0.01846 0.02161 0.74385 1.22399 0.97501 1.00948 1.09740 0.91851 1.79542 1.78984 1.80194 0.22751 0.22816 0.22768 0.83406 0.76110 0.90958 0.78513 0.69694 0.95759 1.13236 0.85939 0.95192 0.89423 1.11464 1.05850 1.27155 0.34555 0.30008 0.52240 1.13256 0.85910 0.97966 0.85681 1.12889 1.22680 1.01150 0.26857 0.38165 0.37146 1.17445 0.81396 0.76363 0.36874 0.92086 0.89892 0.74487 -0.08096 -0.35485 0.18302 1.17431 0.81396 0.75147 0.43643 0.88955 0.90285 0.82653 -0.07162 -0.31068 0.22938 1.17449 0.81387 0.73809 0.74566 0.86109 0.84054 0.83321 0.07866 0.00832 0.27975 1.17437 0.81400 0.75244 0.53195 0.89410 0.94496 0.78195 0.04033 0.22620 0.23444 1.17438 0.81391 0.75647 0.56027 0.90229 0.96652 0.74494 -0.06659 0.19745 0.20015 1.17449 0.81383 0.74208 0.73524 0.87463 0.84834 0.80872 0.10050 -0.04004 0.24245 1.17418 0.81430 0.72272 0.74109 0.86713 0.93625 0.93562 0.13587 0.25190 0.22940 1.17463 0.81387 0.80371 0.23407 0.91915 0.78885 0.73408 0.13427 0.10450 0.17692 0.51061 0.22101 0.50593 0.18985 0.50419 0.23724 0.50418 0.23723 0.51114 0.25566 0.47119 0.13778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl O O C C C C C C C C H H H H H H 0.022602 0.016829 -0.450614 -0.217009 0.567361 0.357824 -0.373676 -0.394724 -0.249807 -0.300232 -0.808489 0.115951 0.268383 0.304222 0.258571 0.258584 0.233194 0.391030 0.00000 -9.41122895e-01 1.66445815e-01 -5.08307158e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3921 0.4231 -0.0129 2.4293 -83.2623 -81.8734 -86.9175 13.6216 0.4988 0.4575 0.7554 2.1443 -2.8998 13.6216 0.4988 0.4575 30.1009 2.4901 -18.3734 25.0528 24.8308 -5.1824 21.4237 0.6575 -5.6469 1.5460 -2505.8948 -1418.6841 -108.9014 382.2285 2.7508 270.2356 -22.9534 -1.6875 -28.9670 -578.1202 -442.1119 -274.8616 -1.0782 2.3902 81.9041 0 -931.6828913 9.553E-9 6.676E-4 0.5616413,1.5942524,-2.1558937,10.1273577,0.3708159,0.3401369 C01 [X(C8H6Br1Cl1O2)] -0.9411229 0.1664458 -0.0050831 @ -0.000069419 0.000008913 -0.000005677 0.000623340 -0.000677842 -0.000018204 0.000183529 -0.001417154 -0.000085295 -0.000487991 0.001105630 -0.000005745 -0.000182995 0.000634750 0.000028722 0.001756496 -0.001267337 -0.000065375 0.000591352 -0.000315393 0.000000701 0.000741222 -0.001313341 -0.000049317 -0.000669466 0.000627992 0.000009006 -0.002067902 0.002392089 0.000081667 -0.000074656 -0.000164065 -0.000006151 -0.000807769 -0.000200201 0.000082182 0.000059508 0.000182225 0.000013048 0.000011999 -0.000065647 -0.000007537 0.000081622 -0.000022975 -0.000085287 0.000077511 -0.000040059 0.000088083 0.000013067 0.000215607 0.000019393 0.000220552 0.000316808 0.000005787 243.44139999999993 AuxInfo=1/0/N:11,8,9,5,6,7,10,12,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18BrClOO1C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;s1s5;s5;s6s7;s2s6s8;s5;s3s4s6;s8;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000283003 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6BrClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.44139999999993 0 1 AuxInfo=1/0/N:11,8,9,5,6,7,10,12,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18BrClOO1C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;s1s5;s5;s6s7;s2s6s8;s5;s3s4s6;s8;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21444.inp" -scrdir="/scratch/" chk=000283003-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 000283003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002418 0.000658 0.005151 0.002324 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.186315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.4648694178 141 319 141 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.44139999999993 AuxInfo=1/0/N:11,8,9,5,6,7,10,12,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18BrClOO1C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;s1s5;s5;s6s7;s2s6s8;s5;s3s4s6;s8;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.570901 0.000000 5.245384 4.659386 0.000000 6.594314 2.989106 2.320531 0.000000 2.942653 4.089155 5.035435 5.265650 0.000000 4.249652 2.850089 2.398059 2.464991 2.891251 0.000000 1.962972 4.607930 4.091812 4.911685 1.421165 2.459421 0.000000 4.243904 2.737228 4.851692 4.456154 1.416398 2.461460 2.412632 0.000000 2.897585 4.139469 2.692251 3.697490 2.469900 1.423175 1.401491 2.798454 0.000000 4.765482 1.808391 3.749071 3.052703 2.474744 1.422751 2.803118 1.409953 2.432352 0.000000 3.254508 5.261310 6.507434 6.755537 1.511402 4.402420 2.578036 2.542134 3.868181 3.852356 0.000000 5.391282 3.256002 1.412347 1.250926 4.383259 1.492954 3.809261 3.853350 2.511086 2.570913 5.894636 0.000000 5.110788 2.810258 5.839567 5.140254 2.168903 3.443469 3.409788 1.094445 3.892820 2.161949 2.734484 4.729843 0.000000 2.990955 5.009143 2.257984 3.928835 3.459304 2.162151 2.174538 3.889985 1.091560 3.416387 4.750994 2.678177 4.984312 0.000000 3.131018 5.955545 6.873549 7.295295 2.169493 4.915627 2.901847 3.278530 4.227728 4.504545 1.105807 6.377752 3.510128 4.995703 0.000000 3.132518 5.955263 6.875125 7.295777 2.169576 4.915879 2.902339 3.278312 4.228154 4.504442 1.105834 6.378389 3.509545 4.996415 1.771908 0.000000 4.354683 5.138556 7.163508 7.079583 2.169113 4.896821 3.483345 2.635795 4.639012 4.044909 1.102358 6.372033 2.362545 5.611996 1.791676 1.791544 0.000000 6.205566 5.136658 0.994066 2.370106 5.993815 3.251629 5.084478 5.709733 3.683917 4.507162 7.477976 1.963026 6.648831 3.215113 7.851110 7.852829 8.100251 0.000000 C8H6BrClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.44139999999993 AuxInfo=1/0/N:11,8,9,5,6,7,10,12,1,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18BrClOO1C3C3C3C3C3C3CC3HHHHHH/rB:;;;;;s1s5;s5;s6s7;s2s6s8;s5;s3s4s6;s8;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;; 0.9793970 0.3309991 0.2477743 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= 3828 NPrTT= 18975 LenC2= 3584 LenP2D= 12342. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 4.96D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -931.440836497278 -931.391295382018 0.049541115259 -931.573152542870 -0.181857160852 -931.507202037188 0.065950505682 -931.661332944637 -0.154130907448 -931.680952763797 -0.019619819161 -931.682636345317 -0.001683581520 -931.682853330712 -0.000216985394 -931.682861334259 -0.000008003547 -931.682863148860 -0.000001814602 -931.682863205968 -0.000000057108 -931.682863223791 -0.000000017823 -931.682863224511 -0.000000000720 -931.682863224729 -0.000000000218 -931.682863224738 -0.000000000009 -931.682863224739 -0.000000000001 -931.682863225 16 9.193130607899e+02 -3.613877869449e+03 1.050417076017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626788. IVT= 80149 IEndB= 80149 NGot= 939524096 MDV= 889328882 LenX= 889328882 LenY= 889308560 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523771 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51552296. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 4.10D+02 1.23D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 1.61D+02 3.49D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 1.76D+00 2.75D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 2.95D-03 8.93D-03. 47 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 5.27D-07 8.06D-05. 13 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 5.03D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 4.93D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.989 -0.991 131.547 0.008 0.007 48.085 362.068 -19.569 247.766 0.025 0.032 70.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628.700S 2018-03-30T17:52:30.000+02:00 -100.71558 -18.81844 -18.77626 -10.05213 -9.99406 -9.98154 -9.96108 -9.96050 -9.94431 -9.94125 -9.91628 -9.19456 -7.02075 -7.00685 -7.00546 -1.02498 -0.94505 -0.83941 -0.79863 -0.75708 -0.74427 -0.67980 -0.66968 -0.60221 -0.58300 -0.53418 -0.49118 -0.46290 -0.44159 -0.41822 -0.41520 -0.41358 -0.40004 -0.39925 -0.36983 -0.35748 -0.35685 -0.35250 -0.33495 -0.32021 -0.28443 -0.28329 -0.27659 -0.26829 -0.25674 -0.23608 -0.23059 -0.10672 -0.07025 -0.06089 -0.02682 -0.01755 0.02906 0.03572 0.04249 0.04875 0.07831 0.09979 0.10988 0.12898 0.13744 0.15204 0.15898 0.16532 0.18104 0.19745 0.20528 0.22915 0.24253 0.24369 0.24865 0.25641 0.29429 0.30077 0.32286 0.33196 0.33450 0.33731 0.34663 0.35818 0.37407 0.38005 0.38712 0.40034 0.41215 0.41251 0.43408 0.44317 0.44934 0.45651 0.46266 0.50182 0.50937 0.53865 0.55819 0.58908 0.59316 0.63894 0.64676 0.66784 0.68228 0.69322 0.71961 0.73808 0.76887 0.78452 0.81622 0.84201 0.89077 0.90586 0.94105 0.96712 0.98718 0.99154 1.05002 1.05086 1.09591 1.10545 1.11385 1.15780 1.26239 1.30386 1.39662 1.58045 1.70938 5.86746 5.89892 5.92452 7.82991 8.84395 22.22981 22.46009 22.52551 22.57276 22.61532 22.64635 22.67312 22.76099 41.45009 41.53401 217.75043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl O O C C C C C C C C H H H H H H 0.022580 0.016883 -0.450611 -0.217026 0.567332 0.358000 -0.373576 -0.394765 -0.249919 -0.300361 -0.808481 0.115970 0.268366 0.304263 0.258556 0.258564 0.233196 0.391030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl O O C C C C C C C C 0.022580 0.016883 -0.059581 -0.217026 0.567332 0.358000 -0.373576 -0.126399 0.054344 -0.300361 -0.058165 0.115970 0.00000 9.14398519e-01 2.78246883e-01 8.31415174e-04 1.84989048e+02 -9.91074074e-01 1.31547348e+02 7.99490667e-03 6.89545870e-03 4.80852608e+01 -3.7482 -0.0025 -0.0023 -0.0017 4.5307 5.2919 40.7201 60.9579 118.4561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4851 60.9469 118.4528 138.1331 148.2222 195.8600 214.5140 229.1785 253.6812 317.6679 337.1599 363.1039 439.1535 477.4926 532.7527 551.1623 589.8299 601.5063 679.6353 686.3245 712.2910 752.7697 881.5512 889.4922 929.5980 989.8217 1013.2325 1045.4470 1054.4830 1151.5569 1218.9812 1262.4778 1301.3819 1332.2251 1369.5591 1401.0757 1459.7900 1459.8913 1468.7999 1536.5163 1596.7839 1650.0612 2983.6542 3062.4179 3097.0233 3157.5428 3192.2915 3539.2267 13.5426 6.9578 4.8761 11.0625 1.0687 13.8819 3.7764 5.5389 8.2439 6.5403 11.4690 5.9725 2.8520 5.0503 5.0075 2.4572 6.2863 1.6659 6.9721 4.0850 5.1469 5.2964 1.3664 7.9172 1.4595 2.8179 1.8974 1.5485 3.1957 1.6886 3.2705 1.2703 2.5461 4.7138 9.4871 1.2285 1.7977 1.1009 1.5087 6.0426 7.8129 9.1303 1.0373 1.0968 1.0999 1.0922 1.0923 1.0643 0.0131 0.0152 0.0403 0.1244 0.0138 0.3138 0.1024 0.1714 0.3126 0.3889 0.7682 0.4639 0.3241 0.6784 0.8374 0.4398 1.2885 0.3551 1.8974 1.1337 1.5385 1.7683 0.6256 3.6907 0.7431 1.6266 1.1477 0.9972 2.0936 1.3193 2.8633 1.1929 2.5406 4.9292 10.4845 1.4208 2.2570 1.3824 1.9176 8.4052 11.7370 14.6465 5.4406 6.0603 6.2158 6.4156 6.5587 7.8548 1.0332 0.9490 0.8364 0.5710 0.2349 0.9033 0.1316 0.9403 0.2874 0.0602 2.8529 2.1386 25.4066 11.3055 36.1272 22.2038 32.0679 117.1661 2.6535 18.0057 27.6007 12.3981 11.8183 18.8717 14.8545 184.4595 143.8114 12.6641 96.6372 97.4772 1.3573 6.2248 81.7449 24.8461 19.3735 14.3748 13.2173 14.6625 76.6392 16.4411 51.7622 283.8374 10.1334 8.6812 16.9112 1.7667 4.2317 53.5327 35 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.56 0.00 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.43 0.00 0.00 0.11 0.00 0.00 0.24 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.38 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.01 0.04 0.13 -0.39 -0.04 -0.13 -0.39 0.00 0.00 -0.50 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 0.22 0.00 0.00 0.20 0.00 0.00 0.13 0.00 0.00 0.31 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.36 0.27 0.00 -0.40 -0.27 0.00 -0.40 0.00 0.00 -0.08 0.00 0.00 -0.30 0.14 0.16 0.00 0.05 -0.04 0.00 -0.43 -0.08 0.00 -0.15 0.24 0.00 -0.01 -0.17 0.00 -0.03 -0.14 0.00 0.00 -0.17 0.00 0.01 -0.14 0.00 -0.02 -0.18 0.00 0.01 -0.13 0.00 -0.01 -0.17 0.00 -0.18 0.01 0.00 0.03 -0.14 0.00 -0.04 -0.19 0.00 -0.02 -0.16 0.01 0.00 -0.18 0.01 -0.01 -0.18 -0.01 -0.56 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.36 0.34 0.32 0.36 -0.35 0.32 0.00 0.00 -0.54 0.00 0.00 -0.04 -0.05 0.11 0.00 0.14 0.41 0.00 0.17 -0.16 0.00 -0.04 -0.39 0.00 -0.02 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