Gaussian 09 GINC-KIMIK2024 CBGUSER 000036160 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 799.3598000000005 0 1 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrBrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20447.inp" -scrdir="/scratch/" chk=000036160.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 14 15 17 18 18 19 20 20 12 13 14 15 16 17 19 21 10 11 12 13 17 18 15 14 16 16 20 19 22 21 21 23 1.9151 1.9151 1.9225 1.9224 1.9247 1.8957 1.9007 1.9012 1.3837 1.3634 1.3865 1.3868 1.3949 1.3948 1.3949 1.3948 1.3949 1.395 1.3949 1.3949 1.0848 1.3949 1.3949 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 9 9 12 9 9 17 1 1 10 2 2 10 3 3 13 4 4 12 5 5 14 6 6 11 11 11 19 7 7 18 17 17 21 8 8 19 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 12 13 13 17 18 18 10 15 15 10 14 14 13 16 16 12 16 16 14 15 15 11 20 20 19 22 22 18 21 21 21 23 23 19 20 20 117.6132 119.4059 119.4046 121.1895 121.4266 118.5668 120.0065 118.0893 122.504 119.4067 118.0806 122.508 119.4114 119.3547 120.6525 119.9928 119.3518 120.6488 119.9994 120.0016 119.9982 120.0002 121.1383 118.8641 119.9976 119.9927 123.5776 116.4297 117.0563 122.9339 120.0097 120.0004 119.8235 120.1761 122.9312 117.0757 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 10 10 9 9 13 13 9 9 12 12 9 9 18 18 9 9 17 17 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 12 6 6 11 11 11 11 22 22 7 7 18 18 17 17 23 23 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 12 13 17 18 1 15 1 15 2 14 2 14 6 20 6 20 19 22 19 22 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 14 21 23 21 23 7 21 7 21 8 20 8 20 8 19 8 19 90.0049 -89.9981 -179.9978 0.0646 -0.0097 -179.9894 179.9933 0.0136 -0.0015 -179.9954 179.9955 0.0016 0.0606 -179.9315 179.9973 0.0052 179.9383 -0.0451 -0.0002 -179.9836 0.0053 -179.9996 179.9841 -0.0208 -0.0013 179.9968 179.9924 -0.0095 -0.0179 -179.9997 179.984 0.0022 0.0262 -179.992 -179.9688 0.013 -179.9972 -0.0085 -0.005 179.9838 -179.9205 -0.005 0.064 179.9795 -0.0215 179.9156 -179.9318 0.0052 179.9404 -0.0002 -0.0483 -179.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 7503 NPrTT= 34780 LenC2= 7214 LenP2D= 23669. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 2.72D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01908 0.02142 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02161 0.02170 0.02179 0.02196 0.02217 0.02227 0.02436 0.14131 0.16044 0.17108 0.17195 0.17250 0.17533 0.17749 0.18205 0.18307 0.19160 0.21125 0.23253 0.24095 0.24865 0.24981 0.24998 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25041 0.25401 0.27239 0.35042 0.35573 0.41867 0.42760 0.42949 0.43264 0.45031 0.46468 0.46479 0.46482 0.46521 0.47041 0.47408 0.47759 0.49032 0.54363 RFO step: Lambda=-7.62180896D-06. 1 2 3 0.00174308 0.00000277 0.00000000 0.00000156 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.65651 3.65624 3.66364 3.66376 3.66577 3.67016 3.67908 3.67899 2.65095 2.66045 2.67875 2.67868 2.67471 2.66420 2.68000 2.67998 2.69083 2.69078 2.65768 2.66655 2.06648 2.67210 2.67297 2.06488 2.09764 2.08756 2.08636 2.10396 2.04302 2.14688 2.09328 2.05318 2.13792 2.09199 2.05316 2.13804 2.09191 2.08686 2.10587 2.09045 2.08676 2.10607 2.09035 2.09286 2.09264 2.09768 2.10033 2.09118 2.09167 2.09675 2.09674 2.08969 2.05275 2.13452 2.09591 2.10237 2.08938 2.09143 2.13956 2.05723 2.08639 1.62544 -1.62598 3.13659 -0.00493 -0.08980 3.03727 -3.12044 0.00663 0.09109 -3.03753 3.12180 -0.00681 -0.00013 -3.14118 3.14140 0.00034 3.14140 -0.00085 -0.00011 3.14081 -0.01339 3.12549 -3.13972 -0.00084 0.01250 -3.12675 3.14046 0.00120 0.00353 -3.13469 -3.14042 0.00454 -0.00409 3.13413 3.14024 -0.00472 -3.14151 -0.00028 -0.00045 3.14078 3.14153 -0.00001 0.00060 -3.14094 0.00031 3.14155 -3.14133 -0.00010 3.14158 0.00033 0.00035 -3.14090 0.00015 0.00017 0.00007 0.00006 0.00005 -0.00007 -0.00001 0.00001 0.00074 0.00186 -0.00028 -0.00017 -0.00017 0.00017 -0.00006 -0.00007 -0.00009 -0.00008 0.00006 -0.00012 -0.00015 -0.00018 0.00006 -0.00005 -0.00014 -0.00009 0.00011 -0.00002 -0.00024 0.00013 0.00011 -0.00012 0.00004 0.00008 -0.00002 -0.00003 0.00005 0.00010 -0.00005 -0.00006 0.00011 -0.00004 -0.00007 -0.00001 0.00000 0.00001 0.00005 0.00009 -0.00014 -0.00004 0.00000 0.00004 -0.00010 0.00012 -0.00002 0.00003 0.00008 -0.00010 0.00006 -0.00012 0.00006 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00030 -0.00046 -0.00046 -0.00036 -0.00075 -0.00010 -0.00024 0.00060 0.00176 -0.00014 -0.00017 -0.00028 -0.00043 -0.00040 -0.00040 -0.00019 -0.00019 -0.00042 -0.00061 -0.00015 -0.00049 0.00005 -0.00007 -0.00267 0.00024 0.00010 -0.00057 -0.00040 -0.00023 0.00063 -0.00017 -0.00024 0.00041 -0.00021 -0.00019 0.00041 0.00008 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00003 0.00001 -0.00004 -0.00033 0.00049 -0.00016 -0.00052 -0.00158 0.00210 -0.00011 -0.00005 0.00015 -0.00045 0.00062 -0.00017 -0.00018 -0.00016 0.00034 0.00180 -0.00083 -0.00035 -0.00020 -0.00284 -0.00263 -0.00021 0.00000 0.00316 0.00256 0.00055 -0.00005 -0.00003 0.00009 -0.00017 -0.00005 -0.00005 -0.00003 0.00010 0.00012 0.00013 0.00013 -0.00009 -0.00010 -0.00036 -0.00043 0.00027 0.00020 -0.00023 -0.00036 -0.00016 -0.00029 0.00011 0.00024 0.00011 0.00024 0.00009 -0.00001 -0.00003 -0.00013 0.00001 -0.00006 -0.00001 -0.00008 0.00005 -0.00010 0.00013 -0.00002 -0.00008 0.00007 0.00002 0.00016 0.00120 0.00134 0.00068 0.00066 0.00048 0.00027 0.00015 0.00027 0.00137 0.00321 -0.00044 -0.00016 -0.00001 0.00048 0.00016 0.00015 0.00005 0.00007 0.00036 0.00008 -0.00020 -0.00002 0.00021 -0.00008 -0.00002 -0.00053 0.00050 0.00018 -0.00083 0.00031 0.00051 -0.00045 0.00037 0.00009 0.00002 -0.00001 -0.00003 0.00046 -0.00028 -0.00018 0.00050 -0.00025 -0.00025 -0.00013 -0.00006 0.00019 0.00054 0.00011 -0.00065 -0.00014 0.00051 -0.00037 -0.00039 0.00054 -0.00015 0.00030 0.00029 -0.00059 0.00034 -0.00047 0.00013 -0.00129 0.00034 -0.00085 -0.00175 -0.00014 0.00033 -0.00181 -0.00134 -0.00116 -0.00004 0.00044 0.00156 -0.00038 -0.00071 0.00050 0.00016 0.00061 0.00049 -0.00031 -0.00043 0.00055 0.00059 0.00007 0.00010 0.00027 0.00063 -0.00090 -0.00054 -0.00020 -0.00032 -0.00057 -0.00069 0.00082 0.00094 0.00079 0.00091 -0.00022 -0.00008 0.00011 0.00025 -0.00022 0.00019 -0.00010 0.00031 -0.00005 0.00051 -0.00048 0.00008 0.00030 -0.00024 0.00016 -0.00037 0.00094 0.00104 0.00022 0.00020 0.00011 -0.00048 0.00005 0.00003 0.00198 0.00497 -0.00058 -0.00034 -0.00029 0.00006 -0.00024 -0.00026 -0.00014 -0.00012 -0.00005 -0.00053 -0.00035 -0.00051 0.00027 -0.00014 -0.00269 -0.00029 0.00059 -0.00039 -0.00123 0.00009 0.00114 -0.00062 0.00013 0.00050 -0.00019 -0.00020 0.00038 0.00054 -0.00026 -0.00028 0.00058 -0.00023 -0.00035 -0.00010 -0.00005 0.00015 0.00021 0.00060 -0.00081 -0.00067 -0.00107 0.00174 -0.00050 0.00050 0.00001 -0.00015 0.00091 -0.00076 0.00015 -0.00063 0.00048 0.00051 -0.00049 -0.00120 -0.00196 -0.00297 -0.00229 -0.00202 -0.00134 0.00200 0.00252 0.00100 0.00151 -0.00041 -0.00062 0.00033 0.00011 0.00056 0.00046 -0.00022 -0.00032 0.00068 0.00071 -0.00002 0.00001 -0.00009 0.00020 -0.00063 -0.00035 -0.00044 -0.00069 -0.00073 -0.00098 0.00093 0.00118 0.00090 0.00115 -0.00013 -0.00009 0.00008 0.00013 -0.00021 0.00013 -0.00011 0.00023 0.00001 0.00042 -0.00035 0.00006 0.00022 -0.00017 0.00018 -0.00021 3.65745 3.65728 3.66386 3.66396 3.66588 3.66968 3.67913 3.67902 2.65293 2.66542 2.67817 2.67834 2.67442 2.66425 2.67976 2.67972 2.69069 2.69066 2.65763 2.66602 2.06612 2.67160 2.67324 2.06473 2.09495 2.08727 2.08695 2.10357 2.04180 2.14696 2.09443 2.05255 2.13805 2.09249 2.05297 2.13784 2.09229 2.08740 2.10561 2.09017 2.08734 2.10585 2.09000 2.09276 2.09260 2.09783 2.10054 2.09178 2.09086 2.09609 2.09567 2.09143 2.05225 2.13502 2.09591 2.10222 2.09030 2.09067 2.13972 2.05660 2.08687 1.62595 -1.62647 3.13539 -0.00689 -0.09277 3.03497 -3.12246 0.00528 0.09309 -3.03501 3.12280 -0.00530 -0.00053 3.14138 -3.14146 0.00045 -3.14122 -0.00039 -0.00033 3.14050 -0.01271 3.12620 -3.13974 -0.00084 0.01241 -3.12656 3.13982 0.00086 0.00309 -3.13538 -3.14116 0.00356 -0.00316 3.13531 3.14114 -0.00357 3.14155 -0.00037 -0.00036 3.14090 3.14133 0.00013 0.00049 -3.14071 0.00032 -3.14122 3.14150 -0.00004 -3.14138 0.00016 0.00053 -3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001855 0.000202 0.008181 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.050558e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 14 15 17 18 18 19 20 20 12 13 14 15 16 17 19 21 10 11 12 13 17 18 15 14 16 16 20 19 22 21 21 23 1.9349 1.9348 1.9387 1.9388 1.9398 1.9422 1.9469 1.9468 1.4028 1.4079 1.4175 1.4175 1.4154 1.4098 1.4182 1.4182 1.4239 1.4239 1.4064 1.4111 1.0935 1.414 1.4145 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0019|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 9 9 12 9 9 17 1 1 10 2 2 10 3 3 13 4 4 12 5 5 14 6 6 11 11 11 19 7 7 18 17 17 21 8 8 19 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 12 13 13 17 18 18 10 15 15 10 14 14 13 16 16 12 16 16 14 15 15 11 20 20 19 22 22 18 21 21 21 23 23 19 20 20 120.1861 119.6085 119.5395 120.5483 117.0567 123.007 119.9363 117.6383 122.494 119.8622 117.6375 122.5007 119.8575 119.5685 120.6574 119.7739 119.5625 120.669 119.7683 119.912 119.8996 120.1881 120.34 119.816 119.844 120.1351 120.1346 119.7302 117.6141 122.2992 120.0866 120.4567 119.7129 119.8303 122.588 117.8707 119.5412 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 10 10 9 9 13 13 9 9 12 12 9 9 18 18 9 9 17 17 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 12 6 6 11 11 11 11 22 22 7 7 18 18 17 17 23 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 12 13 17 18 1 15 1 15 2 14 2 14 6 20 6 20 19 22 19 22 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 14 21 23 21 23 7 21 7 21 8 20 8 20 8 19 8 93.1308 -93.1617 179.7133 -0.2826 -5.1449 174.0227 -178.7878 0.3798 5.2189 -174.0374 178.8662 -0.3901 -0.0072 180.0235 -180.0112 0.0195 -180.0108 -0.0488 -0.0065 179.9554 -0.7671 179.0773 -179.8928 -0.0484 0.7162 -179.1498 179.935 0.069 0.2023 -179.6046 -179.9331 0.26 -0.2346 179.5723 179.9228 -0.2703 180.0049 -0.0161 -0.0257 179.9533 179.9966 -0.0004 0.0345 -179.9625 0.018 -180.0025 180.0148 -0.0056 -180.0008 0.0188 0.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 799.3598000000005 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrBrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645955 0.000000 6.625830 3.367012 0.000000 3.366840 6.625551 5.767597 0.000000 5.782233 5.782253 3.337501 3.337357 0.000000 5.020423 5.022387 8.050680 8.049212 9.194797 0.000000 5.880289 5.873686 6.976203 6.981207 7.467642 6.584614 0.000000 7.175405 7.170258 9.425301 9.428723 10.370030 5.634689 3.461845 0.000000 3.006806 3.006827 5.262325 5.262049 6.081549 3.120053 5.184402 6.052835 0.000000 2.844348 2.844451 4.174410 4.174061 4.697860 4.500586 5.191228 6.801948 1.383689 0.000000 3.494016 3.494001 5.925751 5.925371 6.821422 2.876505 4.142011 4.689451 1.363395 2.349946 0.000000 1.915087 4.160210 4.712336 2.875825 4.194813 5.318934 5.464953 7.340652 2.391828 1.386484 3.192040 0.000000 4.160373 1.915085 2.875872 4.712070 4.194682 5.319941 5.461855 7.338538 2.392059 1.386770 3.192182 2.415972 0.000000 4.703906 2.912764 1.922505 4.198914 2.887091 6.684479 5.973238 8.326925 3.664324 2.401759 4.433786 2.789905 1.394824 0.000000 2.912758 4.703683 4.199022 1.922450 2.887115 6.683694 5.975766 8.328583 3.664134 2.401503 4.433573 1.394880 2.789693 2.416156 0.000000 4.208810 4.208668 2.894183 2.894156 1.924715 7.271019 6.214357 8.780286 4.156834 2.773145 4.938805 2.416110 2.415904 1.394922 1.395011 0.000000 4.361075 4.361070 7.162164 7.161804 8.209142 1.895693 4.688922 4.142783 2.405809 3.647335 1.394925 4.456999 4.457158 5.763457 5.763257 6.316022 0.000000 3.791101 3.789061 5.660129 5.661003 6.391780 4.177662 2.823193 4.199090 2.371275 2.671700 1.394786 3.278944 3.277986 4.248317 4.248842 4.658523 2.416040 0.000000 4.831931 4.828740 6.718768 6.720533 7.485753 4.685133 1.900748 2.905794 3.649105 4.066264 2.415813 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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|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|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 -18.84656 -10.02578 -10.01330 -10.01253 -10.01243 -10.01146 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-0.05238 -0.59459 0.00580 -1.12463 0.01026 0.97568 -0.46303 0.00055 0.12104 -0.04091 -1.24393 0.00163 -0.32054 -0.00187 -0.00164 0.00335 -0.27848 1.39271 0.22822 1.16138 0.53230 0.00397 0.00981 0.00249 -0.16254 -0.02092 -0.60592 0.32064 -0.00247 0.06894 -0.39765 -0.00352 -0.53431 2.85431 -1.16945 1.91661 -0.15650 -0.00004 0.61276 -0.80087 0.07364 -0.00218 1.11915 -0.28825 -0.00136 0.03362 0.00076 1.24309 -0.16564 0.05959 1.42077 -1.04871 -1.15174 -0.00442 -0.24443 1.36230 0.52168 0.30195 4.08580 2.37427 -0.45324 0.48603 -0.89186 0.00011 -0.53856 -0.21208 0.43501 -0.00064 0.02553 -0.05276 -0.02807 -0.03121 -0.02265 0.00067 -0.20858 -0.00107 0.00000 -0.02357 -0.07448 0.13683 0.02071 -0.05566 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 8 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|8 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S 1.21659 0.79924 1.27614 1.32425 1.04610 0.41618 0.48093 0.24256 0.00859 0.01218 0.01528 1.21658 0.79925 1.27573 1.34744 1.02336 0.41585 0.49700 0.22668 0.00854 0.01261 0.01487 1.21682 0.79569 1.29504 1.32823 1.02269 0.44545 0.49881 0.23027 0.00465 0.01158 0.00478 1.21681 0.79568 1.29473 1.34928 1.00199 0.44525 0.51430 0.21498 0.00462 0.01129 0.00504 1.21691 0.79479 0.99035 1.25629 1.39701 0.21898 0.44601 0.50636 0.00796 0.01238 0.00418 1.21366 0.79765 1.37870 0.92644 1.35964 0.49932 0.15315 0.53471 0.02760 0.00961 0.01841 1.21425 0.79691 1.37085 0.93576 1.35807 0.50731 0.15656 0.53693 0.01561 0.00939 0.01604 1.21405 0.79522 1.04678 1.25689 1.36085 0.25433 0.40847 0.53994 0.00909 0.01525 0.01751 1.13216 0.85947 0.93622 0.89328 0.96962 1.18433 1.33921 0.12278 0.35159 0.44791 1.17426 0.81385 0.76611 0.23403 0.80824 0.84276 0.94587 0.10678 0.13646 -0.46432 1.17433 0.81393 0.77718 0.20042 0.83513 0.89771 0.84940 -0.15621 -0.10159 0.18135 1.17437 0.81387 0.73055 0.73565 0.89033 0.85879 0.83825 0.10531 0.23354 0.01037 1.17437 0.81387 0.73057 0.73549 0.89020 0.86387 0.83315 0.10520 0.24191 0.00224 1.17439 0.81392 0.73177 0.71437 0.88481 0.85604 0.83527 0.01822 0.18439 -0.06606 1.17439 0.81392 0.73178 0.71436 0.88471 0.86094 0.83041 0.01831 0.18258 -0.06430 1.17439 0.81391 0.72988 0.73749 0.81269 0.84050 0.92228 0.03777 0.18491 -0.04155 1.17435 0.81394 0.73165 0.76336 0.93489 0.80159 0.85906 0.16910 -0.05836 0.28012 1.17425 0.81396 0.75410 0.46407 0.94657 0.90458 0.81647 0.13922 -0.04383 0.22428 1.17440 0.81391 0.73605 0.72828 0.93712 0.80218 0.83547 -0.01389 -0.05998 0.25936 1.17434 0.81398 0.75662 0.49657 0.95096 0.90286 0.78164 0.13946 -0.08800 0.19092 1.17438 0.81396 0.73669 0.70690 0.83593 0.89475 0.85323 -0.07000 0.02448 0.26140 0.51230 0.19173 0.50999 0.20787 0.9769 -0.1091 -0.0051 0.9830 -187.8775 -196.0174 -188.3609 -5.6490 -0.2998 -0.4090 2.8745 -5.2655 2.3910 -5.6490 -0.2998 -0.4090 -71.0175 65.0005 4.2354 -22.2008 22.6468 1.1560 -6.4142 27.6886 0.4828 -0.8170 -10757.1128 -3076.2084 -3070.2218 -112.6747 -5.7241 14.4885 12.5905 -4.4904 -9.5238 -2360.0282 -2366.3846 -1094.3819 0.8148 4.0961 -30.6214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799.3598000000005 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrBrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.720358 0.000000 6.715656 3.414951 0.000000 3.414713 6.715719 5.845681 0.000000 5.857147 5.857331 3.379856 3.379839 0.000000 5.018606 4.998946 8.022614 8.035110 9.164717 0.000000 6.141136 6.152478 7.708645 7.698689 8.365882 6.712532 0.000000 7.397651 7.392817 9.995712 9.998783 11.061919 5.768271 3.502879 0.000000 3.051359 3.049715 5.342206 5.343097 6.169209 3.066068 5.356437 6.178825 0.000000 2.880648 2.880482 4.241512 4.241594 4.770815 4.451007 5.508694 7.045985 1.402823 0.000000 3.578126 3.575850 6.127319 6.128409 7.057076 2.924461 4.218725 4.773546 1.407852 2.436396 0.000000 1.934939 4.222147 4.782704 2.912607 4.250042 5.287534 5.903460 7.685439 2.437679 1.417533 3.326524 0.000000 4.222265 1.934801 2.912621 4.782892 4.250209 5.279337 5.909453 7.684064 2.436793 1.417496 3.325814 2.461962 0.000000 4.777537 2.950143 1.938714 4.265007 2.923249 6.648035 6.629811 8.826669 3.730069 2.454005 4.620397 2.844039 1.418183 0.000000 2.950190 4.777543 4.264828 1.938780 2.923050 6.654570 6.624665 8.828020 3.730701 2.454108 4.621009 1.418198 2.844165 2.468623 0.000000 4.270817 4.270811 2.932822 2.933023 1.939841 7.238836 6.956724 9.344660 4.229912 2.830975 5.145679 2.458451 2.458532 1.423926 1.423899 0.000000 4.433690 4.422682 7.340865 7.347403 8.422996 1.942163 4.770472 4.222631 2.407946 3.703689 1.415394 4.564184 4.559785 5.920383 5.923855 6.495248 0.000000 3.946534 3.953220 6.065152 6.060250 6.871006 4.243564 2.885871 4.270324 2.476311 2.881364 1.409832 3.563208 3.567091 4.640887 4.638056 5.089885 2.445934 0.000000 5.017633 5.021577 7.231473 7.228124 8.103105 4.766743 1.946886 2.958880 3.753526 4.291697 2.444642 4.904249 4.906715 5.947017 5.945146 6.400946 2.824593 1.411078 0.000000 5.404538 5.394009 8.325408 8.332018 9.449795 2.909664 4.266863 2.892328 3.703052 4.876392 2.441813 5.668043 5.664079 6.986106 6.989428 7.561298 1.406385 2.818826 2.443865 0.000000 5.661629 5.657818 8.285774 8.287933 9.317637 4.239992 2.954965 1.946837 4.234335 5.120660 2.827734 5.817053 5.816032 7.006238 7.007227 7.529875 2.448543 2.447672 1.414017 1.414476 0.000000 3.817923 3.834136 5.335546 5.323160 5.931396 5.099553 2.959219 5.130821 2.735840 2.567510 2.175180 3.074392 3.083926 3.906010 3.898663 4.251358 3.438301 1.093532 2.171961 3.912355 3.436547 0.000000 6.225962 6.211064 9.283351 9.293203 10.482175 3.005190 5.130245 2.970488 4.573437 5.834691 3.431174 6.627573 6.621830 7.977347 7.982212 8.576521 2.166857 3.911512 3.434269 1.092687 2.175397 5.005042 0.000000 0.1001522 0.0434306 0.0420594 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= 221 221 221 221 222 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 34780 LenC2= 7157 LenP2D= 23300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 3.37D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 221 221 221 221 221 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -639.713218418708 -639.746096670830 -0.032878252122 -639.895595757256 -0.149499086426 -639.911729203761 -0.016133446506 -639.930149107386 -0.018419903625 -639.931310221470 -0.001161114084 -639.931615661946 -0.000305440476 -639.931626041444 -0.000010379499 -639.931627484583 -0.000001443138 -639.931627695244 -0.000000210662 -639.931627706146 -0.000000010902 -639.931627707250 -0.000000001104 -639.931627707309 -0.000000000059 -639.931627707292 0.000000000016 -639.931627707 14 5.672248285774e+02 -4.074996948749e+03 1.554137337916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081665. IVT= 169112 IEndB= 169112 NGot= 939524096 MDV= 632987104 LenX= 632987104 LenY= 632937379 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.84331723e-01 -4.29264698e-02 -2.00518999e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.004315798 0.002941341 -0.006720547 -0.004287361 0.002192104 0.006999555 0.003556632 -0.002113691 0.006662127 0.003579454 -0.001396432 -0.006884229 0.006451534 -0.003381598 -0.000173274 0.000073823 0.019283385 0.001022171 0.001482836 -0.018564860 -0.000978935 -0.015449482 -0.011668376 -0.000590648 0.009952428 0.035673243 0.001785826 -0.009908347 0.006703975 0.000532405 -0.003125262 -0.019860777 -0.000987632 -0.001172251 0.003150156 -0.016256881 -0.001417140 0.001609322 0.016329371 0.006354337 -0.003020424 0.018195733 0.006394027 -0.001120912 -0.018288295 0.016328591 -0.008846803 -0.000533386 -0.003819407 0.002829614 0.000135821 -0.007391163 -0.014092319 -0.000753489 0.001950560 0.000873115 0.000079454 -0.002923141 0.005897434 0.000283831 -0.005498085 -0.001257198 -0.000056129 0.005680759 0.002960810 0.000136938 -0.002497543 0.001208891 0.000060213 0.035673243 0.008842277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.946207537567 -639.946272842878 -0.000065305312 -639.946254082086 0.000018760792 -639.946288477723 -0.000034395637 -639.946289195869 -0.000000718146 -639.946289266900 -0.000000071032 -639.946289283962 -0.000000017061 -639.946289284532 -0.000000000570 -639.946289284645 -0.000000000113 -639.946289284675 -0.000000000030 -639.946289284665 0.000000000011 -639.946289285 11 5.661955520918e+02 -4.010144418713e+03 1.522445000097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081665. IVT= 169112 IEndB= 169112 NGot= 939524096 MDV= 632987104 LenX= 632987104 LenY= 632937379 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|8 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S 1.21722 0.79777 1.26581 1.33341 1.04291 0.41205 0.49831 0.24872 0.00758 0.01241 0.01355 1.21721 0.79782 1.26493 1.35175 1.02547 0.41135 0.51114 0.23645 0.00743 0.01265 0.01323 1.21738 0.79464 1.28548 1.33943 1.01668 0.43717 0.51389 0.23148 0.00327 0.01267 0.00427 1.21738 0.79464 1.28480 1.35468 1.00206 0.43673 0.52503 0.22086 0.00322 0.01250 0.00444 1.21741 0.79424 0.94649 1.29739 1.39611 0.18638 0.48353 0.50923 0.00644 0.01284 0.00454 1.21525 0.79193 1.38897 0.90399 1.35930 0.51258 0.15430 0.54021 0.02647 0.00970 0.01886 1.21579 0.79195 1.38314 0.91045 1.35863 0.52246 0.15668 0.54301 0.01680 0.00820 0.01669 1.21560 0.79070 1.00496 1.28498 1.36183 0.23519 0.44116 0.54508 0.00773 0.01637 0.01770 1.13226 0.85939 0.94068 0.90790 0.95483 1.16166 1.33953 0.14577 0.36684 0.45334 1.17434 0.81395 0.76393 0.27864 0.79133 0.83833 0.92633 0.09292 0.14463 -0.40266 1.17442 0.81397 0.77536 0.26836 0.79952 0.89791 0.84162 -0.12708 -0.14429 0.18694 1.17445 0.81391 0.73180 0.75544 0.87918 0.84631 0.82250 0.07227 0.24389 0.01730 1.17445 0.81391 0.73182 0.75558 0.87900 0.85042 0.81858 0.07223 0.25017 0.01115 1.17445 0.81396 0.73285 0.71736 0.87562 0.84524 0.82109 -0.00250 0.21537 -0.04936 1.17445 0.81396 0.73283 0.71747 0.87542 0.84872 0.81781 -0.00238 0.21442 -0.04835 1.17446 0.81396 0.73162 0.73898 0.79588 0.83620 0.90529 0.02919 0.21412 -0.03600 1.17443 0.81396 0.73357 0.75985 0.92881 0.77917 0.84645 0.16020 -0.04271 0.27581 1.17430 0.81402 0.75180 0.49553 0.93792 0.89495 0.81117 0.12276 -0.01661 0.22822 1.17448 0.81396 0.73815 0.72112 0.92562 0.78051 0.82995 -0.02641 -0.04027 0.25766 1.17437 0.81402 0.75661 0.51309 0.94315 0.89799 0.77791 0.11879 -0.07348 0.19899 1.17446 0.81400 0.73718 0.71367 0.80744 0.89046 0.84443 -0.04890 0.02501 0.26065 0.50765 0.20378 0.50751 0.21264 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Br Br Br Br Br Br O C C C C C C C C C C C C H H 0.150284 0.150578 0.143638 0.143656 0.145412 0.078448 0.076211 0.078705 -0.262198 0.578262 0.513267 -0.357042 -0.357310 -0.144095 -0.144370 -0.203706 -0.429528 -0.214053 -0.174752 -0.121434 -0.218394 0.288568 0.279854 0.00000 3.81005515e-01 -6.12367020e-02 -2.27260565e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9684 -0.1556 -0.0058 0.9809 -187.7945 -196.1642 -189.0010 -5.6192 -0.3216 -0.3424 3.1921 -5.1776 1.9855 -5.6192 -0.3216 -0.3424 -72.2669 51.8105 3.3987 -30.4188 20.6803 1.2056 -7.2045 22.9935 0.2489 -1.2358 -12009.4968 -2946.0282 -3152.7940 -357.1013 -19.6639 -213.9838 14.6027 -16.8661 -12.9557 -2593.8195 -2597.1960 -1102.0695 -1.2509 -0.2210 -107.3557 0 -639.9462893 4.259E-9 3.61E-4 2.3732309,-3.8494301,1.4761992,-4.1777708,-0.2390899,-0.2545471 C01 [X(C12H2Br8O1)] 0.3810055 -0.0612367 -0.0022726 @ -0.000113796 0.000021062 -0.000102718 -0.000077977 0.000020006 0.000141884 0.000063413 -0.000040806 0.000035314 0.000059973 -0.000043224 -0.000036628 0.000046097 -0.000020407 0.000002418 0.000021994 -0.000055853 -0.000004405 0.000047776 0.000022192 -0.000002755 -0.000036250 0.000059913 -0.000000674 0.000812132 0.001597126 -0.000043828 0.000760470 -0.000395400 -0.000000924 -0.001691494 -0.001109066 -0.000003592 0.000086257 -0.000046083 0.000445527 0.000110820 -0.000085146 -0.000422480 -0.000082170 0.000014638 -0.000017957 -0.000077426 0.000015199 0.000014186 -0.000141230 0.000048761 0.000009006 0.000258974 0.000249386 0.000021311 0.000054582 -0.000369959 -0.000046306 -0.000176789 0.000148252 0.000013554 -0.000032926 0.000089744 -0.000004063 0.000226415 -0.000129462 0.000004123 -0.000124872 0.000094726 0.000005576 0.000006027 -0.000085600 -0.000006569 799.3598000000005 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrBrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036160 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H2Br8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 799.3598000000005 0 1 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrBrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20848.inp" -scrdir="/scratch/" chk=000036160-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 000036160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.001671 0.000361 0.010452 0.003634 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.236510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.5575360586 222 472 222 69 69 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799.3598000000005 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrBrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.720358 0.000000 6.715656 3.414950 0.000000 3.414713 6.715719 5.845681 0.000000 5.857148 5.857331 3.379856 3.379839 0.000000 5.018606 4.998947 8.022614 8.035111 9.164718 0.000000 6.141136 6.152479 7.708645 7.698689 8.365882 6.712533 0.000000 7.397651 7.392818 9.995713 9.998783 11.061919 5.768271 3.502879 0.000000 3.051359 3.049714 5.342205 5.343097 6.169208 3.066069 5.356437 6.178826 0.000000 2.880649 2.880482 4.241512 4.241594 4.770815 4.451008 5.508694 7.045986 1.402823 0.000000 3.578126 3.575851 6.127319 6.128409 7.057076 2.924461 4.218724 4.773546 1.407853 2.436396 0.000000 1.934939 4.222147 4.782705 2.912607 4.250042 5.287534 5.903460 7.685440 2.437679 1.417533 3.326524 0.000000 4.222265 1.934801 2.912620 4.782892 4.250209 5.279338 5.909453 7.684064 2.436792 1.417496 3.325815 2.461962 0.000000 4.777537 2.950142 1.938713 4.265008 2.923250 6.648035 6.629811 8.826670 3.730069 2.454004 4.620398 2.844040 1.418182 0.000000 2.950191 4.777542 4.264827 1.938780 2.923050 6.654570 6.624665 8.828021 3.730701 2.454107 4.621010 1.418198 2.844165 2.468623 0.000000 4.270818 4.270811 2.932822 2.933023 1.939841 7.238836 6.956724 9.344660 4.229912 2.830975 5.145680 2.458452 2.458532 1.423927 1.423898 0.000000 4.433690 4.422683 7.340865 7.347403 8.422996 1.942163 4.770472 4.222631 2.407947 3.703690 1.415394 4.564184 4.559785 5.920383 5.923855 6.495249 0.000000 3.946534 3.953220 6.065152 6.060250 6.871006 4.243564 2.885871 4.270324 2.476311 2.881364 1.409832 3.563208 3.567091 4.640888 4.638057 5.089885 2.445934 0.000000 5.017633 5.021577 7.231473 7.228123 8.103104 4.766742 1.946887 2.958881 3.753525 4.291697 2.444641 4.904248 4.906715 5.947017 5.945146 6.400946 2.824592 1.411078 0.000000 5.404538 5.394009 8.325408 8.332019 9.449795 2.909664 4.266863 2.892328 3.703053 4.876393 2.441813 5.668043 5.664080 6.986106 6.989429 7.561298 1.406386 2.818826 2.443865 0.000000 5.661629 5.657819 8.285774 8.287933 9.317637 4.239993 2.954965 1.946837 4.234335 5.120660 2.827734 5.817053 5.816033 7.006239 7.007228 7.529875 2.448544 2.447672 1.414017 1.414476 0.000000 3.817923 3.834136 5.335546 5.323160 5.931396 5.099554 2.959219 5.130822 2.735840 2.567510 2.175180 3.074391 3.083926 3.906011 3.898663 4.251358 3.438301 1.093533 2.171960 3.912356 3.436547 0.000000 6.225962 6.211063 9.283350 9.293203 10.482175 3.005190 5.130245 2.970489 4.573437 5.834691 3.431174 6.627573 6.621830 7.977346 7.982212 8.576521 2.166856 3.911511 3.434269 1.092687 2.175398 5.005042 0.000000 C12H2Br8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799.3598000000005 AuxInfo=1/0/N:20,18,21,19,17,11,16,14,15,13,12,10,8,7,6,5,3,4,2,1,9/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrBrBrBrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s11;s11;s7s18;s17;s8s19s20;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.1001522 0.0434306 0.0420594 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= 7503 NPrTT= 34780 LenC2= 7157 LenP2D= 23300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 3.37D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 221 221 221 221 221 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -639.751556959233 -639.781713118905 -0.030156159672 -639.905807960833 -0.124094841928 -639.922261654777 -0.016453693945 -639.944577421161 -0.022315766384 -639.946008476387 -0.001431055226 -639.946372120123 -0.000363643736 -639.946380738659 -0.000008618536 -639.946382770032 -0.000002031373 -639.946382950158 -0.000000180126 -639.946382966411 -0.000000016253 -639.946382967806 -0.000000001395 -639.946382968015 -0.000000000209 -639.946382967995 0.000000000019 -639.946382968 14 5.661954737081e+02 -4.010144546894e+03 1.522445154159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082009. IVT= 169456 IEndB= 169456 NGot= 939524096 MDV= 632986760 LenX= 632986760 LenY= 632937035 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311919918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.47D-14 1.39D-09 XBig12= 6.18D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 1.37D+02 2.02D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 2.11D+00 3.67D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 6.28D-03 7.51D-03. 69 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 2.58D-06 1.65D-04. 31 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 5.40D-10 2.36D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 1.25D-13 3.77D-08. 3 vectors produced by pass 7 Test12= 1.47D-14 1.39D-09 XBig12= 6.24D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 382 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.539 0.656 249.624 24.722 0.277 240.821 558.552 1.753 453.260 64.380 0.753 440.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2499.500S Fri May 5 05:27:14 2017 -18.84874 -10.03096 -10.01842 -10.01751 -10.01739 -10.01735 -10.01447 -10.01444 -9.99701 -9.99305 -9.99085 -9.95525 -9.95422 -1.03915 -0.87381 -0.84603 -0.82377 -0.81174 -0.79583 -0.78380 -0.77652 -0.77336 -0.76500 -0.75692 -0.72120 -0.70208 -0.69575 -0.67949 -0.62138 -0.59056 -0.58836 -0.56309 -0.52995 -0.51244 -0.48491 -0.47187 -0.45612 -0.43629 -0.42771 -0.42123 -0.42064 -0.40882 -0.40476 -0.39414 -0.38171 -0.37977 -0.36992 -0.35379 -0.35181 -0.35130 -0.32533 -0.31614 -0.30804 -0.30278 -0.29918 -0.29237 -0.29042 -0.28550 -0.28398 -0.27928 -0.27158 -0.26932 -0.26867 -0.26063 -0.25126 -0.24725 -0.24490 -0.24366 -0.22504 -0.13059 -0.10030 -0.09862 -0.08770 -0.08539 -0.08077 -0.07205 -0.07006 -0.06372 -0.05108 -0.03802 -0.03326 0.00399 0.01626 0.01643 0.02316 0.02791 0.02973 0.03293 0.03569 0.03792 0.04038 0.04275 0.04612 0.04640 0.05360 0.05918 0.06043 0.06315 0.06662 0.07165 0.07530 0.07684 0.08171 0.08268 0.08414 0.08453 0.09813 0.10862 0.13628 0.14489 0.16175 0.17719 0.18394 0.18858 0.19152 0.21196 0.21930 0.22204 0.25297 0.27673 0.29322 0.29418 0.30549 0.31524 0.32830 0.33076 0.33430 0.33578 0.34057 0.34167 0.34619 0.34770 0.35060 0.35196 0.35577 0.35781 0.35902 0.35996 0.36588 0.36857 0.36929 0.37784 0.38170 0.38365 0.38803 0.39335 0.39454 0.40474 0.40915 0.41019 0.42845 0.43424 0.43913 0.43986 0.44193 0.44573 0.45124 0.45669 0.46403 0.46491 0.46685 0.47993 0.48318 0.48721 0.48786 0.49921 0.50462 0.52365 0.53139 0.53888 0.54770 0.55344 0.55432 0.58379 0.61809 0.65676 0.69634 0.70494 0.71740 0.72118 0.76293 0.78357 0.79508 0.83156 0.86400 0.90939 0.92162 0.93364 0.96197 0.97647 0.98780 0.99482 1.01643 1.04444 1.04756 1.08241 1.11767 1.18387 1.24418 1.35642 1.76843 6.10051 7.03945 8.05895 8.08166 8.67143 8.77596 9.04556 9.52679 22.20920 22.24595 22.46788 22.48857 22.50025 22.54974 22.59741 22.61528 22.61685 22.65452 22.75480 22.76083 41.53684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br Br Br Br Br Br Br O C C C C C C C C C C C C H H 0.150353 0.150599 0.143652 0.143659 0.145396 0.078506 0.076227 0.078749 -0.262148 0.577994 0.513263 -0.357001 -0.357314 -0.144151 -0.144357 -0.203609 -0.429625 -0.214014 -0.174674 -0.121475 -0.218492 0.288594 0.279867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Br Br Br Br Br Br O C C C C C C C C C C C C 0.150353 0.150599 0.143652 0.143659 0.145396 0.078506 0.076227 0.078749 -0.262148 0.577994 0.513263 -0.357001 -0.357314 -0.144151 -0.144357 -0.203609 -0.429625 0.074581 -0.174674 0.158391 -0.218492 0.00000 -3.77557889e-01 -9.72037700e-04 -7.95113048e-02 3.48539093e+02 6.56259503e-01 2.49623662e+02 2.47223248e+01 2.76992170e-01 2.40821193e+02 -0.0004 -0.0003 0.0003 2.1631 2.9503 3.3300 10.4582 10.9245 18.2200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4467 10.8972 18.2194 36.9449 39.3879 40.0884 53.4067 82.3042 111.3640 119.7010 132.1842 136.2046 138.6715 145.9152 149.2343 167.7270 193.2268 200.6351 206.1098 211.9264 225.8619 276.4062 290.8498 305.4170 332.4393 342.4594 402.8480 422.7708 439.1097 516.5528 527.3660 579.0070 580.1803 598.4514 600.0211 638.1531 668.9591 686.2560 694.9469 744.3422 766.1164 826.5826 856.2030 879.1585 908.5879 1013.8589 1035.5272 1105.9799 1170.1983 1213.6495 1245.7626 1282.2445 1306.7022 1310.1234 1320.5636 1360.2852 1433.4338 1490.1110 1499.4310 1552.0873 1570.3533 3165.4650 3179.6233 56.1032 39.9869 55.0689 73.3818 70.4895 61.1716 55.3366 64.0589 10.2380 62.2977 55.6027 62.6988 43.9163 21.0459 77.9236 20.2006 5.3370 50.2382 63.0305 68.1288 71.6180 15.0706 14.0533 12.2846 13.8701 12.6967 9.9322 10.6834 3.0628 8.3198 13.7281 10.4683 12.0428 12.4358 11.3628 9.0105 10.2974 3.5174 10.5713 11.5676 12.3700 11.3605 1.5250 1.3863 11.0159 7.6536 11.2215 2.0492 7.7137 4.7957 1.2465 12.0215 12.0014 9.1696 11.6400 10.0008 2.8620 12.0013 11.8071 9.1839 8.3733 1.0917 1.0928 0.0036 0.0028 0.0108 0.0590 0.0644 0.0579 0.0930 0.2557 0.0748 0.5259 0.5724 0.6853 0.4976 0.2640 1.0225 0.3348 0.1174 1.1915 1.5776 1.8028 2.1526 0.6784 0.7004 0.6751 0.9031 0.8773 0.9497 1.1250 0.3479 1.3080 2.2495 2.0677 2.3884 2.6241 2.4103 2.1620 2.7150 0.9760 3.0080 3.7761 4.2777 4.5732 0.6587 0.6313 5.3580 4.6352 7.0896 1.4768 6.2234 4.1619 1.1398 11.6453 12.0735 9.2731 11.9597 10.9029 3.4648 15.7005 15.6404 13.0349 12.1658 6.4451 6.5091 0.0034 0.0082 0.0008 0.0018 0.0047 0.0092 0.0311 0.0561 0.0006 0.2183 0.1520 0.5134 0.2028 0.5230 0.0022 0.8434 0.0024 0.0150 0.0041 0.0251 0.0227 0.1525 1.5257 0.0430 4.5379 1.2274 0.7282 7.6068 10.2703 4.7838 29.4898 18.0555 0.2693 20.8455 1.4462 22.8308 12.3265 1.6000 24.4557 8.1196 0.6980 5.9983 3.0998 24.0260 29.8063 188.9585 26.6304 47.7410 43.2268 69.5665 6.2212 155.8483 18.2869 4.0621 597.2033 17.3530 316.7180 1.9988 3.4538 0.6980 34.9306 0.4449 0.2436 35 35 35 35 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.22 0.18 -0.15 -0.22 0.19 0.13 -0.26 0.02 0.22 0.26 0.01 -0.22 0.00 -0.07 0.01 0.00 0.13 0.00 0.00 -0.17 0.00 0.00 -0.42 0.01 0.00 0.26 -0.01 0.00 0.18 -0.01 0.00 0.12 0.00 0.10 0.14 -0.08 -0.10 0.14 0.07 -0.11 0.07 0.09 0.11 0.06 -0.09 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 0.14 -0.01 0.00 -0.17 0.00 -0.07 -0.13 -0.15 0.06 -0.12 0.16 0.07 0.02 0.16 -0.06 0.02 -0.16 0.00 0.09 0.00 0.00 0.36 -0.01 0.00 -0.38 0.01 0.00 0.21 -0.01 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 -0.03 -0.08 -0.06 0.03 -0.08 0.07 0.03 -0.02 0.06 -0.03 -0.02 -0.06 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.22 0.01 0.00 -0.15 0.00 0.00 0.22 -0.01 0.00 0.08 0.00 0.00 -0.39 0.01 0.00 0.39 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