Gaussian 09 GINC-KIMIK2030 CBGUSER 000239210 EM64L-G09RevD.01 10-Jan-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 244.02049999999986 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,8,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:23BrOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3s5;s7;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30146.inp" -scrdir="/scratch/" chk=000239210.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 000239210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 2 3 4 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 7 6 8 8 5 6 15 16 7 8 17 18 9 10 11 12 19 13 20 14 21 14 22 23 1.908 1.4605 1.3954 1.1978 1.5027 1.5379 1.1081 1.108 1.3352 1.4986 1.1017 1.1018 1.4731 1.4036 1.4036 1.3971 1.0897 1.397 1.0897 1.399 1.0896 1.399 1.0896 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 5 5 5 6 6 15 4 4 7 2 2 2 4 4 17 1 1 5 2 2 3 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 6 15 16 15 16 16 7 8 8 4 17 18 17 18 18 5 9 9 3 5 5 10 11 11 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 111.2773 104.8339 111.2602 111.2594 111.8529 111.8579 105.9066 125.6606 107.9 126.4394 107.1627 105.1789 105.1805 113.8956 113.8855 110.6928 121.6387 113.9615 124.3998 118.521 108.8261 132.653 119.8368 119.836 120.3262 119.6071 120.0573 120.3332 119.6071 120.0556 120.3349 120.1943 119.8156 119.9895 120.1943 119.8163 119.9887 120.0689 119.9657 119.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 6 6 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 1 1 5 5 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 10 10 21 21 11 11 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 3 5 7 8 7 8 7 8 2 17 18 2 17 18 2 17 18 1 9 1 9 2 3 2 3 10 11 10 11 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 0.0395 -121.4984 121.5666 179.9718 -0.0238 -179.9914 0.0249 -58.9121 121.1043 58.9237 -121.06 -0.0384 115.8461 -115.9193 -120.7263 -4.8418 123.3929 120.6512 -123.4643 4.7703 -179.9704 0.0189 0.0103 179.9995 -0.0021 -179.9968 -179.9856 0.0197 -90.1076 89.5361 89.9024 -90.4539 -179.8416 0.7241 0.5165 -178.9177 179.8369 -0.7239 -0.5212 178.918 -0.1709 -179.875 179.2618 -0.4423 0.1803 179.8826 -179.2573 0.4449 -0.1677 -179.863 179.5359 -0.1594 0.1629 179.8582 -179.5388 0.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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= 5151 NPrTT= 26184 LenC2= 4818 LenP2D= 16754. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 1.06D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.00938 0.01044 0.01121 0.01488 0.01764 0.02051 0.02080 0.02088 0.02103 0.02104 0.02110 0.02114 0.02116 0.02117 0.02946 0.04153 0.04399 0.05433 0.05783 0.08229 0.09166 0.11561 0.11848 0.15969 0.15999 0.16000 0.16000 0.16001 0.18200 0.21985 0.22000 0.22368 0.23476 0.23797 0.24883 0.24999 0.25000 0.25177 0.26945 0.27531 0.30783 0.32785 0.32805 0.33420 0.33493 0.33652 0.34847 0.34849 0.34860 0.34877 0.34911 0.35704 0.37642 0.41534 0.41686 0.44698 0.45229 0.45728 0.45865 0.46501 0.59006 0.93019 RFO step: Lambda=-5.35889717D-05 EMin= 4.85582304D-03 1 2 3 0.00274996 0.00000403 0.00000000 0.00000311 0.00000144 0.00000144 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 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.71772 2.80579 2.68551 2.34248 2.87645 2.94061 2.08691 2.08693 2.57501 2.84355 2.08288 2.08287 2.81862 2.68386 2.68399 2.66992 2.07094 2.66984 2.07093 2.67395 2.07048 2.67399 2.07052 2.07055 1.94295 1.81586 1.94380 1.94312 1.95094 1.95118 1.86102 2.15696 1.90834 2.21788 1.87266 1.86710 1.86699 1.97006 1.97033 1.91046 2.14324 1.98156 2.15838 2.11608 1.88495 2.28216 2.09895 2.09942 2.08477 2.09772 2.08615 2.09927 2.09734 2.08649 2.09932 2.09761 2.08997 2.09559 2.09798 2.08976 2.09544 2.09093 2.09632 2.09591 0.00082 -2.11772 2.11962 3.14156 -0.00060 3.14014 0.00035 -1.03870 2.10469 1.03587 -2.10393 -0.00069 2.05183 -2.05322 -2.10023 -0.04771 2.13043 2.09817 -2.13251 0.04563 -3.13961 0.00039 -0.00014 3.13986 0.00013 3.14108 -3.13959 0.00137 -1.58484 1.56728 1.55821 -1.57285 -3.12411 0.02800 0.00704 -3.12404 3.12418 -0.02651 -0.00697 3.12553 -0.00296 -3.13902 3.12804 -0.00801 0.00282 3.13939 -3.12961 0.00696 -0.00124 -3.13651 3.13480 -0.00047 0.00131 3.13658 -3.13524 0.00003 -0.00004 0.00080 -0.00005 0.00241 0.00088 -0.00050 -0.00021 -0.00020 -0.00030 -0.00211 0.00002 0.00002 -0.00109 -0.00038 -0.00038 -0.00052 -0.00009 -0.00052 -0.00009 -0.00044 -0.00013 -0.00044 -0.00013 -0.00013 0.00005 0.00013 0.00007 0.00005 -0.00029 -0.00028 0.00032 -0.00078 0.00008 0.00070 -0.00058 0.00032 0.00032 -0.00006 -0.00006 0.00008 0.00012 -0.00039 0.00027 -0.00054 0.00032 0.00022 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00005 -0.00005 -0.00001 0.00005 0.00003 -0.00006 0.00003 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00025 0.00023 0.00023 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00025 0.00002 0.00013 0.00080 -0.00021 0.00094 -0.00012 -0.00012 -0.00018 -0.00089 -0.00004 -0.00004 -0.00014 0.00002 0.00001 -0.00016 0.00009 -0.00016 0.00009 0.00001 0.00004 0.00001 0.00004 0.00004 -0.00148 -0.00096 -0.00020 -0.00022 0.00024 0.00023 0.00087 -0.00019 0.00028 -0.00010 0.00107 -0.00071 -0.00072 0.00009 0.00010 0.00009 -0.00092 0.00004 0.00088 -0.00062 0.00108 -0.00046 0.00003 0.00002 -0.00005 0.00004 -0.00007 0.00003 0.00003 -0.00006 0.00003 -0.00001 -0.00012 0.00013 0.00000 -0.00012 0.00012 -0.00001 0.00001 0.00000 0.00000 -0.00031 0.00031 0.00001 0.00001 -0.00010 0.00001 -0.00051 -0.00039 0.00032 0.00043 -0.00001 -0.00014 0.00014 0.00069 0.00056 0.00084 -0.00073 -0.00087 -0.00059 0.00015 0.00003 0.00001 -0.00011 -0.00001 -0.00001 0.00010 0.00011 -0.00052 0.00011 -0.00041 0.00022 0.00077 0.00076 0.00014 0.00014 -0.00077 -0.00068 -0.00015 -0.00006 -0.00009 -0.00002 -0.00008 -0.00001 0.00010 0.00005 0.00001 -0.00004 0.00003 0.00017 -0.00003 0.00010 -0.00004 -0.00017 0.00001 -0.00012 0.00018 0.00268 0.00001 0.00299 0.00314 -0.00128 -0.00074 -0.00073 -0.00034 -0.00737 0.00006 0.00007 -0.00320 -0.00076 -0.00076 -0.00110 -0.00022 -0.00112 -0.00023 -0.00092 -0.00035 -0.00091 -0.00034 -0.00034 0.00014 0.00026 0.00099 0.00075 -0.00342 -0.00334 0.00451 -0.00354 0.00041 0.00312 -0.00193 0.00181 0.00190 -0.00137 -0.00134 0.00122 0.00049 -0.00174 0.00126 -0.00206 0.00112 0.00094 -0.00003 -0.00006 0.00010 -0.00013 -0.00018 0.00030 -0.00017 -0.00014 0.00030 0.00015 -0.00039 0.00025 0.00018 -0.00039 0.00021 -0.00012 0.00008 0.00004 0.00017 0.00185 -0.00143 -0.00016 -0.00053 -0.00071 -0.00057 -0.00412 -0.00398 0.00273 0.00286 0.00026 0.00046 -0.00008 0.00071 0.00091 0.00037 -0.00043 -0.00023 -0.00076 -0.00025 0.00045 -0.00041 0.00029 0.00070 0.00027 0.00085 0.00042 -0.00238 -0.00283 -0.00302 -0.00347 -0.00119 0.00061 -0.00075 0.00106 0.00123 -0.00063 0.00079 -0.00107 0.00102 0.00036 -0.00080 -0.00146 -0.00110 -0.00048 0.00078 0.00140 -0.00132 -0.00089 -0.00066 -0.00023 0.00136 0.00093 0.00074 0.00031 -0.00007 0.00270 0.00014 0.00379 0.00293 -0.00034 -0.00086 -0.00085 -0.00052 -0.00827 0.00003 0.00003 -0.00334 -0.00074 -0.00075 -0.00126 -0.00013 -0.00128 -0.00014 -0.00091 -0.00031 -0.00089 -0.00031 -0.00030 -0.00134 -0.00070 0.00078 0.00053 -0.00318 -0.00311 0.00538 -0.00372 0.00070 0.00302 -0.00086 0.00110 0.00118 -0.00129 -0.00124 0.00131 -0.00043 -0.00171 0.00214 -0.00269 0.00220 0.00048 -0.00001 -0.00003 0.00004 -0.00009 -0.00025 0.00033 -0.00013 -0.00020 0.00032 0.00013 -0.00051 0.00038 0.00018 -0.00051 0.00033 -0.00013 0.00009 0.00003 0.00016 0.00155 -0.00112 -0.00015 -0.00052 -0.00081 -0.00056 -0.00462 -0.00438 0.00305 0.00329 0.00025 0.00032 0.00006 0.00140 0.00147 0.00121 -0.00116 -0.00110 -0.00135 -0.00010 0.00048 -0.00040 0.00018 0.00069 0.00026 0.00095 0.00053 -0.00290 -0.00272 -0.00343 -0.00325 -0.00043 0.00137 -0.00061 0.00119 0.00046 -0.00131 0.00064 -0.00113 0.00094 0.00034 -0.00088 -0.00147 -0.00100 -0.00043 0.00079 0.00135 -0.00129 -0.00072 -0.00070 -0.00013 0.00132 0.00075 0.00075 0.00019 3.71765 2.80849 2.68565 2.34626 2.87938 2.94027 2.08604 2.08608 2.57449 2.83529 2.08291 2.08290 2.81528 2.68312 2.68324 2.66866 2.07081 2.66856 2.07079 2.67304 2.07017 2.67310 2.07022 2.07025 1.94162 1.81516 1.94458 1.94365 1.94775 1.94807 1.86640 2.15324 1.90904 2.22090 1.87180 1.86820 1.86817 1.96878 1.96910 1.91178 2.14281 1.97986 2.16052 2.11339 1.88716 2.28264 2.09894 2.09939 2.08481 2.09762 2.08590 2.09959 2.09721 2.08629 2.09964 2.09774 2.08947 2.09597 2.09816 2.08925 2.09577 2.09081 2.09641 2.09594 0.00098 -2.11618 2.11850 3.14141 -0.00112 3.13934 -0.00021 -1.04332 2.10032 1.03891 -2.10064 -0.00043 2.05214 -2.05316 -2.09882 -0.04625 2.13164 2.09700 -2.13361 0.04428 -3.13971 0.00087 -0.00054 3.14004 0.00082 3.14135 -3.13863 0.00190 -1.58774 1.56457 1.55478 -1.57610 -3.12453 0.02937 0.00644 -3.12285 3.12463 -0.02782 -0.00633 3.12440 -0.00203 -3.13867 3.12716 -0.00949 0.00182 3.13896 -3.12883 0.00831 -0.00253 -3.13723 3.13410 -0.00060 0.00263 3.13734 -3.13449 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002413 0.000383 0.008352 0.002750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.856037e-05 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 2 3 4 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 7 6 8 8 5 6 15 16 7 8 17 18 9 10 11 12 19 13 20 14 21 14 22 23 1.9673 1.4848 1.4211 1.2396 1.5222 1.5561 1.1043 1.1044 1.3626 1.5047 1.1022 1.1022 1.4915 1.4202 1.4203 1.4129 1.0959 1.4128 1.0959 1.415 1.0956 1.415 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0024|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0021|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 A38 A39 A40 6 5 5 5 6 6 15 4 4 7 2 2 2 4 4 17 1 1 5 2 2 3 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 6 15 16 15 16 16 7 8 8 4 17 18 17 18 18 5 9 9 3 5 5 10 11 11 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 111.3231 104.0413 111.3716 111.3327 111.7805 111.7943 106.6286 123.5848 109.34 127.0751 107.2958 106.9767 106.9705 112.8764 112.8916 109.4615 122.7988 113.5351 123.666 121.2422 107.9998 130.758 120.2611 120.2879 119.4483 120.1904 119.5277 120.2791 120.169 119.547 120.282 120.1841 119.7466 120.0685 120.2053 119.7342 120.0598 119.8017 120.1105 120.0868 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 8 6 6 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 1 1 5 5 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 10 10 21 21 11 11 22 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 3 5 7 8 7 8 7 8 2 17 18 2 17 18 2 17 18 1 9 1 9 2 3 2 3 10 11 10 11 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 0.047 -121.3367 121.4453 179.9982 -0.0342 179.917 0.02 -59.513 120.59 59.3508 -120.5462 -0.0393 117.5609 -117.6407 -120.3341 -2.7338 122.0645 120.216 -122.1837 2.6146 -179.8862 0.0225 -0.008 179.9007 0.0074 179.9709 -179.885 0.0784 -90.8046 89.7987 89.2791 -90.1175 -178.9981 1.604 0.4036 -178.9942 179.0021 -1.5187 -0.3995 179.0797 -0.1699 -179.8525 179.2234 -0.4592 0.1617 179.874 -179.3136 0.3986 -0.0711 -179.7087 179.6105 -0.0271 0.0751 179.7129 -179.6362 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.02049999999986 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,8,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:23BrOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3s5;s7;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633179 0.000000 3.093708 2.231136 0.000000 4.291128 2.413283 3.608990 0.000000 2.845328 2.354306 2.472472 1.502727 0.000000 5.186679 1.460537 3.472919 1.537902 2.409703 0.000000 1.907983 3.640642 3.109299 2.525954 1.335212 3.710449 0.000000 3.253284 1.395408 1.197784 2.426621 1.498644 2.357853 2.530971 0.000000 2.844843 4.821429 4.577572 3.043502 2.484965 4.513487 1.473050 3.900055 0.000000 3.634663 5.565277 5.413091 3.690353 3.354324 5.146561 2.489440 4.730586 1.403594 0.000000 3.628835 5.570372 5.413874 3.698068 3.358174 5.154279 2.489446 4.733442 1.403612 2.435097 0.000000 4.836591 6.810222 6.778698 4.720465 4.621355 6.218916 3.768610 6.055427 2.420616 1.397051 2.802543 0.000000 4.832256 6.814316 6.779301 4.726407 4.624100 6.225209 3.768601 6.057613 2.420617 2.802544 1.397033 2.423938 0.000000 5.335995 7.355710 7.367732 5.161177 5.140277 6.693303 4.267158 6.620191 2.794108 2.423791 2.423789 1.398968 1.398984 0.000000 4.689527 3.184775 4.331439 1.108132 2.166512 2.204946 2.878298 3.196230 3.047266 3.255139 3.868285 4.181442 4.672421 4.805328 0.000000 4.689194 3.184246 4.331083 1.108045 2.166436 2.204942 2.878312 3.195849 3.047618 3.860867 3.264895 4.666578 4.189157 4.805946 1.768829 0.000000 5.882564 2.046831 4.087385 2.225196 3.164203 1.101695 4.416268 3.058210 5.142816 5.524117 5.918144 6.559966 6.893482 7.177770 2.398278 2.993110 0.000000 5.883052 2.046892 4.088055 2.225116 3.164685 1.101750 4.416767 3.058727 5.143225 5.910474 5.533068 6.886978 6.567377 7.178025 2.992709 2.398132 1.812565 0.000000 3.665770 5.406635 5.199457 3.810042 3.399873 5.101110 2.703104 4.588045 2.165562 1.089698 3.421676 2.162606 3.892177 3.413002 3.244787 4.262994 5.312933 6.005208 0.000000 3.655481 5.415896 5.200862 3.823263 3.406573 5.114886 2.703083 4.593226 2.165573 3.421675 1.089713 3.892190 2.162620 3.413028 4.275233 3.261659 6.018801 5.329138 4.320324 0.000000 5.621732 7.526330 7.529513 5.469595 5.435783 6.905573 4.644265 6.818591 3.408655 2.157002 3.892112 1.089585 3.411015 2.160583 4.770086 5.512133 7.103667 7.634032 2.489146 4.981737 0.000000 5.615128 7.532917 7.530493 5.478703 5.439938 6.915639 4.644267 6.822053 3.408668 3.892117 2.156997 3.411011 1.089588 2.160591 5.521191 4.781774 7.644647 7.115612 4.981729 2.489178 4.310264 0.000000 6.375368 8.388801 8.456233 6.135624 6.208712 7.652446 5.356462 7.695157 3.883412 3.409877 3.409865 2.160096 2.160099 1.089304 5.719096 5.719742 8.095169 8.095381 4.311820 4.311837 2.487676 2.487664 0.000000 0.7323225 0.3972706 0.2844680 -9.94322 -9.93856 -9.93226 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0.94701 0.95654 0.97333 1.02184 1.04973 1.05147 1.07198 1.09036 1.11105 1.13676 1.14561 1.16850 1.23430 1.31005 1.36660 1.49159 1.68428 1.73766 8.26200 22.26270 22.42603 22.50573 22.51959 22.53757 22.55961 22.63326 22.64140 22.66168 22.74501 22.77666 41.50935 41.56219 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21545 0.79248 1.39739 0.93280 1.33082 0.48926 0.16775 0.51663 0.03008 0.01200 0.02441 1.13241 0.85924 0.95813 0.87349 1.17879 0.97755 1.26598 0.37555 0.12880 0.45955 1.13246 0.85917 0.97804 0.83182 1.25641 1.13652 1.01485 0.36625 0.23635 0.34581 1.17420 0.81417 0.72201 0.67296 0.89245 0.86511 0.94573 0.10795 0.10862 0.25016 1.17431 0.81397 0.75181 0.34921 0.90448 0.89898 0.81815 0.00826 -0.23671 0.20333 1.17438 0.81418 0.74854 0.61099 0.82928 0.78711 0.98414 0.07222 0.06131 0.22263 1.17445 0.81375 0.73311 0.82287 0.95031 0.80334 0.79979 0.16746 -0.03511 0.30330 1.17452 0.81385 0.80377 0.20349 0.89708 0.83707 0.76373 0.17039 0.05161 0.15274 1.17432 0.81389 0.75584 0.38898 0.89014 0.80065 0.93302 -0.16765 0.16967 -0.17552 1.17437 0.81400 0.75416 0.53735 0.91442 0.77841 0.93185 0.08209 0.21173 0.16294 1.17437 0.81400 0.75415 0.53741 0.91276 0.77676 0.93513 0.07401 0.20811 0.17403 1.17439 0.81412 0.75683 0.51062 0.90995 0.76869 0.94197 0.02832 0.21430 0.10141 1.17439 0.81412 0.75685 0.51065 0.91097 0.76953 0.94010 0.03681 0.22180 0.08531 1.17440 0.81414 0.75674 0.52451 0.93109 0.76969 0.91714 0.15355 0.22779 -0.03395 0.50846 0.23342 0.50847 0.23342 0.51563 0.25198 0.51561 0.25199 0.51676 0.22875 0.51674 0.22871 0.51801 0.24437 0.51800 0.24440 0.51815 0.24381 -4.9472 4.5953 -0.4323 6.7660 -100.7290 -90.1961 -82.4576 7.6954 -1.0911 0.8088 -9.6014 0.9315 8.6699 7.6954 -1.0911 0.8088 -129.0715 69.8197 -12.9230 9.3171 61.0108 -9.3677 -11.9689 23.9945 -3.9273 -0.4211 -3193.9131 -1071.2574 -332.3197 9.4637 -39.1001 52.8171 26.7506 -26.6795 32.9464 -728.0221 -515.4198 -250.9383 17.1134 -13.1812 1.7983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.02049999999986 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,8,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:23BrOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3s5;s7;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767680 0.000000 3.166432 2.320226 0.000000 4.385394 2.449445 3.685569 0.000000 2.937934 2.367573 2.497268 1.522150 0.000000 5.310636 1.484760 3.570494 1.556104 2.426470 0.000000 1.967333 3.687093 3.139007 2.543309 1.362636 3.746427 0.000000 3.366113 1.421112 1.239585 2.469466 1.504743 2.399705 2.567734 0.000000 2.904921 4.860195 4.624796 3.031602 2.516913 4.524972 1.491547 3.943625 0.000000 3.711782 5.607765 5.477714 3.674825 3.396063 5.152573 2.525240 4.785712 1.420238 0.000000 3.701705 5.614798 5.478044 3.687169 3.402483 5.163829 2.525639 4.789730 1.420307 2.453118 0.000000 4.929741 6.852323 6.858429 4.700614 4.674144 6.214629 3.821695 6.120258 2.455887 1.412860 2.829063 0.000000 4.921983 6.857978 6.858569 4.710139 4.678657 6.223866 3.821763 6.123276 2.455649 2.828620 1.412820 2.448405 0.000000 5.437205 7.401875 7.456760 5.144106 5.201680 6.689341 4.329951 6.692851 2.838498 2.451261 2.451506 1.414992 1.415014 0.000000 4.766113 3.213230 4.395318 1.104343 2.182123 2.217277 2.887088 3.229582 3.026055 3.221811 3.850058 4.143388 4.647690 4.774670 0.000000 4.763660 3.212566 4.394400 1.104356 2.181645 2.217461 2.885502 3.228918 3.023754 3.835246 3.234529 4.635244 4.152799 4.772510 1.771210 0.000000 6.014910 2.091666 4.209889 2.229317 3.184388 1.102215 4.451972 3.116619 5.142624 5.512087 5.910685 6.527567 6.866773 7.143056 2.394868 2.987675 0.000000 6.014376 2.091581 4.210442 2.229502 3.185104 1.102209 4.452020 3.117274 5.141993 5.898189 5.523741 6.855743 6.536943 7.141839 2.987057 2.395346 1.799797 0.000000 3.735535 5.453407 5.260378 3.806255 3.438787 5.117613 2.732753 4.641766 2.179958 1.095894 3.444645 2.181410 3.924449 3.445606 3.223705 4.251836 5.316902 6.007225 0.000000 3.718732 5.465808 5.261202 3.826626 3.449835 5.136943 2.733697 4.649028 2.180225 3.444769 1.095889 3.924899 2.181399 3.445802 4.273149 3.247320 6.027381 5.338316 4.347540 0.000000 5.715863 7.565525 7.610009 5.450215 5.488482 6.897458 4.698860 6.882762 3.446741 2.175488 3.924699 1.095649 3.442282 2.180869 4.732342 5.484375 7.064588 7.597335 2.509064 5.020513 0.000000 5.704225 7.574601 7.610351 5.464709 5.495340 6.912134 4.699073 6.887583 3.446525 3.924281 2.175338 3.442244 1.095673 2.180816 5.501719 4.748228 7.614278 7.080482 5.020087 2.508871 4.349240 0.000000 6.481972 8.434862 8.551237 6.120191 6.274960 7.645326 5.425635 7.771822 3.934179 3.443957 3.443960 2.181351 2.181117 1.095685 5.691442 5.689310 8.052917 8.051511 4.351143 4.350989 2.513622 2.513121 0.000000 0.6897435 0.3923096 0.2758253 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= 156 157 157 157 157 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 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= 5151 NPrTT= 26184 LenC2= 4812 LenP2D= 16706. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 1.15D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 157 157 157 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -587.388189939523 -587.336360458054 0.051829481470 -587.515893767785 -0.179533309731 -587.538039153116 -0.022145385331 -587.615100392621 -0.077061239505 -587.621618983819 -0.006518591198 -587.622387488747 -0.000768504929 -587.622602998597 -0.000215509850 -587.622623669037 -0.000020670440 -587.622624488069 -0.000000819032 -587.622624574729 -0.000000086660 -587.622624580112 -0.000000005383 -587.622624580349 -0.000000000237 -587.622624580408 -0.000000000059 -587.622624580404 0.000000000005 -587.622624580 15 5.766482190577e+02 -2.951925297873e+03 9.941188850880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.94639728e+00 1.80794699e+00 -1.70060855e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000183210 -0.022930941 0.001675815 0.009401777 0.006911498 -0.000255576 0.025861957 -0.070362811 0.005613832 -0.016186053 0.011634072 -0.001247792 0.024020805 0.010891913 -0.000312715 0.007942935 0.009903183 -0.000501258 -0.011896784 -0.003079160 -0.000026741 -0.022585953 0.042881461 -0.003566341 0.007217621 -0.001944261 0.000288289 0.002466798 -0.000649747 -0.006701442 0.002090574 0.000182679 0.006947121 -0.005022752 0.000966934 -0.009883745 -0.005461034 0.002235642 0.009327975 -0.010696952 0.003371304 -0.000494341 0.001480356 -0.000055182 0.001476436 0.001480001 -0.000282151 -0.001358933 -0.003321514 0.004845624 0.000830052 -0.003257360 0.004679639 -0.001694985 0.002412859 -0.001051730 -0.002935191 0.002263374 -0.000569007 0.003155419 -0.001878608 0.000383089 -0.003576852 -0.002044022 0.000868477 0.003401561 -0.004104816 0.001169474 -0.000160589 0.070362811 0.012498055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.631668034312 -587.631850075202 -0.000182040890 -587.631718828306 0.000131246896 -587.631915722301 -0.000196893995 -587.631924554717 -0.000008832417 -587.631924792644 -0.000000237927 -587.631924846244 -0.000000053600 -587.631924851150 -0.000000004906 -587.631924851979 -0.000000000829 -587.631924852034 -0.000000000054 -587.631924852045 -0.000000000011 -587.631924852 11 5.758967343717e+02 -2.931023138674e+03 9.841338794961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 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 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 -18.805859 -18.760944 -10.031949 -9.985127 -9.971960 -9.951107 -9.945038 -9.936018 -9.929404 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0.696838 0.710141 0.749795 0.763294 0.772064 0.796060 0.809689 0.854912 0.876101 0.900131 0.901841 0.911999 0.943721 0.952787 0.972465 1.012721 1.042622 1.048830 1.064410 1.087923 1.104467 1.134847 1.138393 1.163042 1.226292 1.301959 1.359928 1.482314 1.665154 1.724546 7.952702 22.257269 22.416289 22.500854 22.509441 22.530690 22.552196 22.620819 22.631442 22.647912 22.715621 22.755596 41.495293 41.551822 29.115950 29.116609 15.956288 15.956412 15.958831 15.954517 15.954532 15.955989 15.954105 15.955847 15.956011 15.955848 15.956393 2.468193 2.731981 1.397368 1.358269 1.157001 1.457924 1.610874 1.668731 1.630512 1.511839 1.451838 1.597275 1.440133 1.412615 1.017516 1.365075 1.265381 1.337865 1.456098 1.184088 1.585900 1.482730 1.169425 1.877607 1.520181 1.078768 1.450427 1.331640 2.178372 0.984412 1.027754 2.286109 1.166491 1.250306 1.183901 2.106437 1.840383 1.409485 1.376994 1.522508 2.089935 1.478932 1.096523 0.294891 0.477151 1.336131 1.245958 0.953863 1.426465 1.131761 1.889072 1.185794 1.310265 1.248594 1.254336 2.174724 1.175770 1.054920 1.307625 1.238295 1.077925 1.572766 1.460017 1.120161 1.222020 1.276495 1.887070 1.920255 1.716153 1.773842 1.189685 1.190055 1.310767 2.317073 1.838486 2.102698 1.749227 1.340625 1.440788 1.726531 2.018936 1.692233 2.197691 1.812687 1.298571 1.821818 1.968034 2.350900 2.053003 1.902922 1.464080 1.238584 2.310856 1.640472 1.726551 1.918793 3.320268 1.937310 2.560974 2.094338 2.662470 1.961088 2.057220 2.823216 2.435392 2.636138 2.724103 2.617660 2.673290 2.525206 2.794634 2.956993 2.933968 2.949766 2.888506 2.851806 2.965545 3.055241 2.653731 2.525031 2.989950 3.025907 2.801301 2.989896 2.559524 2.667394 2.652472 2.668010 2.986228 2.928006 4.910061 5.338970 3.537397 57.404723 57.407503 57.403969 57.392840 57.406495 57.399560 57.382271 57.398876 57.395137 57.380213 57.383550 105.848659 105.840730 5.758967343717D+02 PT511.500S 2018-01-10T16:14:31.000+01:00 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 O O C C C C C C C C C C C H H H H H H H H H 0.090947 -0.209497 -0.157703 -0.553363 0.314227 -0.304781 -0.533272 0.131751 0.416662 -0.361329 -0.360735 -0.220616 -0.220511 -0.235095 0.258123 0.258110 0.232395 0.232403 0.254484 0.254543 0.237617 0.237598 0.238041 0.00000 -9.95111 -9.94504 -9.93602 -9.92940 -9.92938 -9.92755 -9.92734 -9.92712 -1.00639 -0.94209 -0.81195 -0.77982 -0.74137 -0.70626 -0.69582 -0.68226 -0.61923 -0.57903 -0.56686 -0.54374 -0.49906 -0.47760 -0.45985 -0.44672 -0.42604 -0.42562 -0.41409 -0.39421 -0.39277 -0.37661 -0.36709 -0.36344 -0.36081 -0.33996 -0.32705 -0.32566 -0.30812 -0.29175 -0.26484 -0.25286 -0.24737 -0.23962 -0.23132 -0.22226 -0.09753 -0.08035 -0.05890 -0.03187 0.01732 0.03179 0.04608 0.04885 0.06278 0.07635 0.07827 0.09444 0.09561 0.11567 0.12314 0.12496 0.12812 0.13545 0.15411 0.16342 0.17582 0.19230 0.19246 0.20966 0.21331 0.22309 0.23461 0.23708 0.25470 0.26154 0.27348 0.28607 0.28808 0.30375 0.30486 0.31959 0.32650 0.33223 0.33641 0.34289 0.35249 0.36685 0.36857 0.37354 0.38946 0.39066 0.40038 0.40321 0.41535 0.42554 0.42797 0.44875 0.46392 0.46453 0.47327 0.48082 0.48274 0.49663 0.52378 0.52789 0.56287 0.57684 0.59696 0.59706 0.60920 0.64424 0.69684 0.71014 0.74980 0.76329 0.77206 0.79606 0.80969 0.85491 0.87610 0.90013 0.90184 0.91200 0.94372 0.95279 0.97246 1.01272 1.04262 1.04883 1.06441 1.08792 1.10447 1.13485 1.13839 1.16304 1.22629 1.30196 1.35993 1.48231 1.66515 1.72455 7.95270 22.25727 22.41629 22.50085 22.50944 22.53069 22.55220 22.62082 22.63144 22.64791 22.71562 22.75560 41.49529 41.55182 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 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 -18.80586 -18.76094 -10.03195 -9.98513 -9.97196 -9.95111 -9.94504 -9.93602 -9.92940 -9.92938 -9.92755 -9.92734 -9.92712 -1.00639 -0.94209 -0.81195 -0.77982 -0.74137 -0.70626 -0.69582 -0.68226 -0.61923 -0.57903 -0.56686 -0.54374 -0.49906 -0.47760 -0.45985 -0.44672 -0.42604 -0.42562 -0.41409 -0.39421 -0.39277 -0.37661 -0.36709 -0.36344 -0.36081 -0.33996 -0.32705 -0.32566 -0.30812 -0.29175 -0.26484 -0.25286 -0.24737 -0.23962 -0.23132 -0.22226 -0.09753 -0.08035 -0.05890 -0.03187 0.01732 0.03179 0.04608 0.04885 0.06278 0.07635 0.07827 0.09444 0.09561 0.11567 0.12314 0.12496 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-0.05892 -0.04451 0.00007 0.00014 0.03439 -0.00025 0.03339 0.06422 -0.04201 0.06188 0.07071 0.04421 -0.00019 -0.07494 -0.00090 -0.00031 0.02565 0.09797 -0.03659 -0.00661 0.02559 0.00044 -0.00011 -0.00222 -0.08187 -0.04355 -0.00196 0.04599 -0.00068 0.12415 0.00846 -0.00815 0.00192 -0.03127 -0.03974 -0.00115 -0.01448 0.00026 -0.05197 -0.03305 0.06943 0.00170 -0.00170 -0.07073 -0.03402 -0.01726 -0.00136 -0.04942 -0.01175 0.09986 0.02353 -0.13791 -0.00005 0.06976 0.00171 0.05888 0.00083 0.07208 -0.07917 -0.00094 -0.03378 -0.09993 -0.00460 0.18990 0.02975 0.10592 -0.03840 -0.09708 0.00122 -0.03486 0.00142 -0.47515 -0.03865 0.77954 -0.13042 -0.00421 -0.00225 -1.02875 0.00338 0.08872 0.69292 -0.01951 0.00020 0.02329 0.01941 -0.01212 -0.00246 0.00525 0.00002 0.01081 0.00017 -0.00090 0.00001 0.00251 0.01280 0.00035 0.00010 0.00010 -0.00004 0.00006 0.00104 -0.00018 0.00008 -0.00086 -0.00020 -0.00004 -0.00018 0.00342 -0.00008 -0.00084 -0.00073 0.00050 -0.00549 0.00290 -0.00282 -0.00364 0.00000 0.00394 -0.00654 -0.00670 -0.00008 -0.00555 -0.02568 0.04917 -0.00011 0.08080 -0.00935 -0.00185 -0.02914 -0.00057 0.10209 -0.00019 0.00018 0.01623 0.07010 0.08001 -0.14706 -0.00120 0.03447 0.00026 0.01022 -0.00012 0.00000 -0.00337 0.00012 0.01188 -0.00021 0.01294 0.00008 0.00957 0.00002 -0.03416 -0.13591 0.00161 -0.28161 0.33220 0.23078 -0.49206 0.21476 -0.59139 -0.40642 0.00048 -0.00799 -0.33015 -0.00094 0.26328 0.54688 -0.35034 0.51977 0.17389 0.41357 -0.00310 -0.82192 -0.00723 -0.00112 -0.13393 0.79813 -0.52286 0.00090 0.29768 0.01400 0.00053 -0.00790 -0.38458 -1.42941 -0.05808 2.05930 -0.00058 1.08159 0.29177 -0.21280 0.03975 -0.61819 -0.26673 -0.01018 -0.09859 0.00203 0.09538 0.09668 -0.61172 -0.00708 -0.01399 -0.46386 -0.82569 0.01121 -0.00363 -0.30617 0.98101 3.46925 0.83828 -1.28616 -0.00045 0.71677 0.01712 0.20796 0.00704 0.58555 -0.21371 0.00132 0.07945 -0.27171 0.02720 -1.03039 -0.13933 0.21965 -0.72694 0.10316 -0.00003 -0.09084 -0.00228 0.85814 -0.40617 -2.34812 0.68804 0.01728 -0.00101 3.52077 -0.01406 -0.25586 -2.22010 0.07006 0.12837 -0.10128 -0.07906 0.08615 0.03837 -0.05369 -0.00018 -0.09915 0.03513 -0.01567 -0.00002 -0.04123 -0.04353 -0.00646 0.00614 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21700 0.78758 1.39587 0.92013 1.33063 0.50221 0.17959 0.52692 0.03019 0.01185 0.02497 1.13246 0.85921 0.95995 0.88559 1.17082 0.96452 1.26153 0.37867 0.14642 0.46067 1.13256 0.85909 0.98206 0.85349 1.25783 1.09870 1.01296 0.38300 0.24612 0.35840 1.17422 0.81418 0.72233 0.68032 0.88856 0.85343 0.94773 0.11019 0.10601 0.25073 1.17437 0.81400 0.75251 0.38525 0.89553 0.88814 0.80860 -0.00105 -0.22958 0.21557 1.17442 0.81419 0.74761 0.62281 0.81213 0.78801 0.98276 0.07202 0.06658 0.21337 1.17455 0.81378 0.73482 0.82498 0.93435 0.77812 0.78857 0.15275 -0.00597 0.28920 1.17461 0.81389 0.80238 0.24113 0.88111 0.82221 0.74903 0.16496 0.04680 0.16124 1.17436 0.81394 0.75441 0.41715 0.87981 0.79614 0.92423 -0.15753 0.16546 -0.16399 1.17441 0.81403 0.75415 0.55129 0.90450 0.77470 0.92546 0.08097 0.21387 0.15734 1.17441 0.81403 0.75414 0.55135 0.90265 0.77279 0.92913 0.07265 0.21004 0.16866 1.17442 0.81415 0.75665 0.52243 0.89945 0.76690 0.93587 0.03327 0.21564 0.09863 1.17442 0.81415 0.75668 0.52242 0.90060 0.76792 0.93367 0.04147 0.22301 0.08277 1.17443 0.81417 0.75682 0.53747 0.92317 0.76623 0.90893 0.15104 0.22950 -0.03116 0.50981 0.23019 0.50977 0.23031 0.51477 0.25304 0.51477 0.25297 0.51388 0.23604 0.51385 0.23596 0.51495 0.25066 0.51494 0.25073 0.51502 0.25013 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 O O C C C C C C C C C C C H H H H H H H H H 0.073046 -0.219853 -0.184214 -0.547720 0.296658 -0.293895 -0.485170 0.142636 0.396017 -0.350717 -0.349864 -0.217415 -0.217112 -0.230609 0.260000 0.259926 0.232185 0.232262 0.250082 0.250186 0.234387 0.234333 0.234848 0.00000 -2.02776710e+00 1.92090370e+00 -1.81966811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1541 4.8824 -0.4625 7.1145 -101.4923 -90.3571 -82.7556 7.7983 -1.1426 0.7935 -9.9573 1.1779 8.7794 7.7983 -1.1426 0.7935 -137.5221 77.7920 -13.7490 8.0739 65.1148 -9.8821 -13.9266 26.2916 -4.2627 -0.3910 -3249.0399 -1133.3706 -337.2165 13.1877 -40.7078 70.9751 29.6481 -27.8690 36.6162 -749.3570 -523.0661 -264.3628 18.3702 -14.2497 4.7192 0 -587.6319249 6.621E-9 8.327E-4 -7.4030221,0.8757399,6.5272822,5.7978113,-0.84953,0.5899644 C01 [X(C11H9Br1O2)] -2.0277671 1.9209037 -0.1819668 @ -0.000142084 0.000029139 0.000016626 0.000402076 -0.001063911 0.000102750 0.001373815 -0.002001328 0.000186072 -0.000957595 0.000742147 -0.000084298 0.002607818 -0.002276107 0.000185691 -0.000333327 0.000966886 -0.000073008 -0.000986537 0.001195485 -0.000038934 -0.003586620 0.002960212 -0.000292828 0.000540675 -0.000440119 0.000021331 -0.000222153 0.000228374 0.000129405 -0.000233185 0.000169346 -0.000160247 0.000158461 -0.000128036 0.000374937 0.000184209 -0.000170759 -0.000361393 0.000289917 -0.000067252 -0.000004099 0.000545023 -0.000021630 -0.000075835 0.000521296 -0.000020446 0.000098466 -0.000203746 0.000009687 -0.000075085 -0.000212035 0.000031247 0.000062898 -0.000027869 -0.000031998 0.000096941 -0.000037634 -0.000029865 -0.000095714 0.000100158 -0.000031547 0.000087824 0.000089609 -0.000032594 -0.000096306 0.000129729 -0.000016931 -0.000005194 244.02049999999986 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,8,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:23BrOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3s5;s7;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239210 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.02049999999986 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,8,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:23BrOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3s5;s7;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30487.inp" -scrdir="/scratch/" chk=000239210-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 000239210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.003663 0.000851 0.024868 0.008634 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.900748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.3606349170 159 367 159 49 49 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 0 244.02049999999986 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,8,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:23BrOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3s5;s7;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767680 0.000000 3.166431 2.320226 0.000000 4.385394 2.449445 3.685568 0.000000 2.937934 2.367573 2.497268 1.522150 0.000000 5.310636 1.484760 3.570494 1.556104 2.426471 0.000000 1.967333 3.687093 3.139007 2.543308 1.362635 3.746427 0.000000 3.366112 1.421112 1.239584 2.469465 1.504743 2.399706 2.567734 0.000000 2.904920 4.860195 4.624795 3.031602 2.516913 4.524972 1.491547 3.943625 0.000000 3.711783 5.607765 5.477714 3.674825 3.396063 5.152573 2.525240 4.785712 1.420238 0.000000 3.701705 5.614797 5.478043 3.687169 3.402482 5.163829 2.525638 4.789730 1.420308 2.453118 0.000000 4.929741 6.852323 6.858428 4.700614 4.674143 6.214629 3.821695 6.120257 2.455887 1.412859 2.829063 0.000000 4.921984 6.857978 6.858570 4.710139 4.678657 6.223867 3.821764 6.123276 2.455650 2.828619 1.412820 2.448405 0.000000 5.437205 7.401875 7.456760 5.144106 5.201679 6.689342 4.329951 6.692850 2.838498 2.451260 2.451506 1.414992 1.415014 0.000000 4.766113 3.213229 4.395317 1.104343 2.182122 2.217277 2.887087 3.229582 3.026055 3.221810 3.850056 4.143387 4.647690 4.774669 0.000000 4.763660 3.212566 4.394400 1.104357 2.181645 2.217461 2.885502 3.228918 3.023755 3.835246 3.234529 4.635244 4.152799 4.772510 1.771211 0.000000 6.014910 2.091666 4.209889 2.229317 3.184389 1.102215 4.451973 3.116620 5.142625 5.512088 5.910685 6.527567 6.866774 7.143057 2.394868 2.987676 0.000000 6.014376 2.091581 4.210442 2.229502 3.185105 1.102209 4.452020 3.117275 5.141994 5.898189 5.523741 6.855742 6.536943 7.141839 2.987057 2.395346 1.799797 0.000000 3.735535 5.453407 5.260377 3.806255 3.438787 5.117613 2.732753 4.641765 2.179958 1.095895 3.444644 2.181410 3.924449 3.445606 3.223704 4.251836 5.316902 6.007225 0.000000 3.718733 5.465808 5.261202 3.826625 3.449834 5.136943 2.733697 4.649027 2.180225 3.444769 1.095889 3.924899 2.181400 3.445802 4.273148 3.247319 6.027381 5.338316 4.347539 0.000000 5.715862 7.565525 7.610008 5.450216 5.488481 6.897458 4.698860 6.882762 3.446741 2.175488 3.924699 1.095649 3.442283 2.180870 4.732342 5.484376 7.064589 7.597335 2.509064 5.020513 0.000000 5.704226 7.574601 7.610352 5.464709 5.495340 6.912135 4.699073 6.887583 3.446526 3.924281 2.175339 3.442244 1.095673 2.180817 5.501719 4.748228 7.614279 7.080482 5.020087 2.508872 4.349241 0.000000 6.481972 8.434862 8.551237 6.120192 6.274960 7.645327 5.425636 7.771823 3.934180 3.443956 3.443961 2.181352 2.181117 1.095686 5.691442 5.689310 8.052918 8.051511 4.351143 4.350989 2.513623 2.513121 0.000000 C11H9BrO2 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 0 244.02049999999986 AuxInfo=1/0/N:14,12,13,10,11,4,6,9,5,7,8,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.1/rA:23BrOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s2s4;s1s5;s2s3s5;s7;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6897436 0.3923096 0.2758253 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= 5151 NPrTT= 26184 LenC2= 4812 LenP2D= 16706. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 1.15D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -587.405934998918 -587.252569845159 0.153365153759 -587.500197072165 -0.247627227007 -587.550618733601 -0.050421661436 -587.617949794923 -0.067331061322 -587.630213336776 -0.012263541853 -587.631477542586 -0.001264205809 -587.631850623263 -0.000373080678 -587.631893640553 -0.000043017290 -587.631895295790 -0.000001655237 -587.631895411753 -0.000000115963 -587.631895431515 -0.000000019762 -587.631895433439 -0.000000001924 -587.631895433607 -0.000000000168 -587.631895433618 -0.000000000011 -587.631895433626 -0.000000000008 -587.631895434 16 5.758968787799e+02 -2.931023333252e+03 9.841339241219e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050087. IVT= 96607 IEndB= 96607 NGot= 939524096 MDV= 858521930 LenX= 858521930 LenY= 858496208 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= 12720 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= 939523703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82960544. 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= 12720 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. 70 vectors produced by pass 0 Test12= 7.49D-15 1.39D-09 XBig12= 3.36D+02 9.64D+00. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.49D-15 1.39D-09 XBig12= 1.17D+02 3.07D+00. 69 vectors produced by pass 2 Test12= 7.49D-15 1.39D-09 XBig12= 4.42D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 7.49D-15 1.39D-09 XBig12= 4.62D-04 2.63D-03. 56 vectors produced by pass 4 Test12= 7.49D-15 1.39D-09 XBig12= 1.33D-07 5.21D-05. 10 vectors produced by pass 5 Test12= 7.49D-15 1.39D-09 XBig12= 9.48D-12 3.99D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.39D-09 XBig12= 1.98D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.582 -5.767 141.791 0.073 0.221 101.334 305.614 -18.383 275.491 0.193 0.705 200.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.300S 2018-01-10T16:19:10.000+01:00 -18.80586 -18.76095 -10.03195 -9.98512 -9.97196 -9.95111 -9.94503 -9.93603 -9.92940 -9.92938 -9.92755 -9.92733 -9.92712 -1.00639 -0.94210 -0.81195 -0.77981 -0.74138 -0.70626 -0.69582 -0.68226 -0.61923 -0.57903 -0.56686 -0.54374 -0.49906 -0.47760 -0.45985 -0.44672 -0.42603 -0.42562 -0.41409 -0.39421 -0.39277 -0.37661 -0.36709 -0.36344 -0.36081 -0.33996 -0.32705 -0.32566 -0.30812 -0.29175 -0.26483 -0.25286 -0.24737 -0.23962 -0.23132 -0.22227 -0.09753 -0.08034 -0.05890 -0.03187 0.01732 0.03180 0.04609 0.04884 0.06287 0.07636 0.07827 0.09444 0.09561 0.11568 0.12314 0.12496 0.12811 0.13545 0.15411 0.16342 0.17584 0.19231 0.19247 0.20967 0.21333 0.22309 0.23462 0.23709 0.25470 0.26155 0.27349 0.28605 0.28810 0.30375 0.30487 0.31959 0.32648 0.33224 0.33642 0.34289 0.35251 0.36686 0.36860 0.37353 0.38947 0.39067 0.40038 0.40321 0.41537 0.42557 0.42797 0.44876 0.46392 0.46454 0.47328 0.48079 0.48277 0.49667 0.52379 0.52791 0.56286 0.57684 0.59696 0.59705 0.60920 0.64419 0.69685 0.71014 0.74982 0.76329 0.77207 0.79605 0.80969 0.85494 0.87611 0.90014 0.90185 0.91201 0.94373 0.95279 0.97248 1.01270 1.04264 1.04883 1.06441 1.08798 1.10447 1.13488 1.13840 1.16304 1.22629 1.30196 1.35994 1.48230 1.66514 1.72452 7.95273 22.25727 22.41629 22.50085 22.50944 22.53069 22.55220 22.62081 22.63144 22.64792 22.71562 22.75560 41.49529 41.55182 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 O O C C C C C C C C C C C H H H H H H H H H 0.072936 -0.219843 -0.184218 -0.547753 0.296419 -0.293870 -0.484913 0.142659 0.396167 -0.350801 -0.349853 -0.217399 -0.217143 -0.230630 0.260031 0.259952 0.232188 0.232253 0.250077 0.250175 0.234369 0.234341 0.234854 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 Br O O C C C C C C C C C C C 0.072936 -0.219843 -0.184218 -0.027770 0.296419 0.170572 -0.484913 0.142659 0.396167 -0.100724 -0.099679 0.016970 0.017198 0.004224 0.00000 2.12189897e+00 -1.82547487e+00 3.16189553e-03 1.75582098e+02 -5.76711463e+00 1.41790655e+02 7.26940299e-02 2.21324212e-01 1.01334113e+02 -71.7926 -26.2061 -10.1790 -0.0008 -0.0007 -0.0006 5.4338 10.5025 62.3158 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 -71.7226 -26.0131 62.3123 62.5429 99.4731 129.4297 154.9065 232.5807 249.3576 274.6921 304.5166 395.3433 482.3432 509.6935 576.2154 617.8129 620.4539 637.6901 692.8281 695.7860 700.1633 749.2475 815.2431 821.3169 843.5599 853.4834 927.7881 944.5911 977.8121 985.4164 990.7359 999.8208 1022.0063 1025.9676 1046.3711 1077.9196 1170.5300 1174.7568 1174.9120 1186.7511 1205.3630 1231.9687 1280.5031 1308.5074 1345.1836 1366.9424 1427.5458 1464.0543 1472.4111 1490.1844 1579.5208 1600.8166 1646.2284 1691.2594 3010.0421 3035.3890 3057.5135 3100.5851 3127.7021 3133.1926 3144.2308 3153.6570 3167.8000 2.0219 3.8795 5.8274 4.9504 8.4195 13.9000 4.3651 7.0364 5.2602 9.1653 4.7475 2.8269 5.2493 4.7173 7.7672 7.8602 6.9596 8.1400 6.8909 5.1314 1.9334 1.9952 4.5616 1.3026 5.8583 1.2448 1.4805 4.5376 1.3864 5.9548 5.3297 1.3355 4.9761 2.2154 1.6259 1.6096 8.4905 1.0872 1.0803 1.1182 1.1127 3.9432 1.4124 1.3795 1.3164 6.6020 2.1923 1.0953 2.1871 1.0859 5.8752 6.1249 11.4174 12.8877 1.0601 1.0587 1.1039 1.1101 1.0849 1.0879 1.0927 1.0970 1.1018 0.0061 0.0015 0.0133 0.0114 0.0491 0.1372 0.0617 0.2243 0.1927 0.4075 0.2594 0.2603 0.7196 0.7220 1.5194 1.7677 1.5785 1.9503 1.9488 1.4636 0.5584 0.6599 1.7863 0.5177 2.4562 0.5342 0.7509 2.3854 0.7810 3.4069 3.0823 0.7866 3.0623 1.3739 1.0489 1.1019 6.8540 0.8840 0.8786 0.9279 0.9525 3.5261 1.3645 1.3916 1.4035 7.2682 2.6322 1.3832 2.7936 1.4207 8.6362 9.2476 18.2304 21.7194 5.6588 5.7473 6.0801 6.2875 6.2531 6.2926 6.3645 6.4282 6.5143 1.8033 0.0439 0.8147 3.8706 0.2980 1.6983 3.0887 2.3937 0.3527 8.2865 0.0123 0.0023 4.0057 5.7555 4.8590 6.2474 0.5369 36.8730 3.7551 9.1621 39.2034 101.7629 12.9058 1.1163 20.2802 0.0008 0.4552 55.1078 0.0134 54.2838 123.4983 0.5472 42.0050 38.5022 0.0519 9.5937 143.7254 0.3482 0.2036 1.1254 0.9403 33.7626 3.4300 0.3094 2.5964 0.1688 9.0419 5.7975 18.3825 1.9831 1.5882 10.9406 142.8589 227.1951 12.1769 58.0630 1.6619 25.4285 1.0391 0.2521 11.0734 27.3952 19.8148 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.25 -0.05 0.31 -0.25 0.05 0.31 0.11 0.30 -0.44 -0.11 -0.30 -0.44 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.07 -0.23 0.00 0.07 0.23 -0.01 -0.06 -0.22 -0.01 0.06 0.22 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.07 -0.16 -0.02 -0.07 -0.16 -0.12 -0.41 0.00 0.12 0.41 -0.01 -0.11 -0.39 -0.01 0.11 0.39 -0.02 0.00 0.00 -0.01 -0.06 0.10 -0.02 0.12 -0.09 0.03 -0.03 -0.08 0.11 0.16 0.07 -0.09 0.06 0.06 -0.03 0.20 -0.02 -0.02 0.01 0.11 -0.03 0.04 -0.04 0.04 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