Gaussian 09 GINC-KIMIK2031 CBGUSER 000223326 EM64L-G09RevD.01 3-Dec-2017 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 263.8709999999999 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrBrOOC3C3C3C3C3C3HHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s2s8s9;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21592.inp" -scrdir="/scratch/" chk=000223326.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 000223326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 16 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 5 13 6 14 6 7 8 9 11 10 12 10 1.9015 1.9015 1.3646 1.0023 1.3755 0.9915 1.424 1.3959 1.3913 1.402 1.0934 1.4041 1.0902 1.3957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 6 4 4 5 5 5 9 6 6 10 1 1 7 2 2 8 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 6 7 7 5 8 8 9 11 11 10 12 12 7 10 10 8 9 9 110.9713 111.7592 122.5908 117.5168 119.8923 114.2975 124.8106 120.8919 118.9399 119.3319 121.7282 118.6088 120.8496 120.5415 118.1156 120.9664 120.918 118.1332 121.1179 120.7489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 3 3 7 7 3 3 6 6 4 4 5 5 5 5 11 11 6 6 12 12 1 1 7 7 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 5 8 4 8 4 8 9 11 9 11 10 12 10 12 1 10 1 10 2 9 2 9 2 8 2 8 0.0152 -179.9841 179.9814 -0.0207 -0.0012 -179.9992 179.9981 0.0001 -179.999 -0.0033 0.0017 179.9974 -179.9985 0.0016 -0.0007 179.9994 179.9954 -0.003 -0.0002 -179.9986 179.9986 -0.0006 -0.0015 179.9993 0.0049 -179.9959 -179.9967 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2211 NPrTT= 10923 LenC2= 2178 LenP2D= 8087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 4.27D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01914 0.02008 0.02015 0.02019 0.02079 0.02095 0.02101 0.02111 0.02127 0.02146 0.02160 0.15503 0.16000 0.16004 0.16345 0.18178 0.18641 0.21683 0.23958 0.24577 0.24999 0.25000 0.25000 0.26668 0.34455 0.34822 0.40936 0.41794 0.43098 0.45333 0.45567 0.46305 0.47093 0.48952 0.50291 0.52480 RFO step: Lambda=-2.62171873D-05 EMin= 1.91350258D-02 1 2 3 0.00222571 0.00000498 0.00000000 0.00000263 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.68852 3.69058 2.62707 1.87541 2.65853 1.86383 2.68742 2.65702 2.65495 2.67332 2.06451 2.67683 2.07002 2.67071 1.90667 1.97013 2.10733 2.08956 2.08630 1.99041 2.18914 2.10364 2.09700 2.07324 2.11295 2.09055 2.10663 2.08600 2.05247 2.13353 2.09718 2.05137 2.14011 2.09170 0.00011 -3.14150 3.14137 -0.00027 -0.00004 -3.14159 3.14156 0.00001 -3.14158 0.00000 0.00000 3.14158 -3.14157 0.00003 -0.00002 3.14157 3.14157 -0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14158 0.00003 -3.14158 -3.14157 0.00000 -0.00020 -0.00029 0.00198 0.00096 0.00147 0.00022 -0.00046 -0.00049 -0.00060 -0.00029 -0.00006 -0.00019 -0.00018 -0.00023 0.00004 -0.00041 -0.00048 0.00037 0.00011 -0.00050 -0.00002 0.00053 -0.00042 0.00036 0.00007 -0.00062 0.00044 0.00018 -0.00003 -0.00018 0.00020 -0.00008 -0.00012 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00154 -0.00146 0.00061 -0.00017 0.00068 -0.00017 0.00017 -0.00046 -0.00021 -0.00065 0.00021 -0.00060 0.00013 -0.00127 -0.00268 -0.00150 -0.00008 -0.00010 0.00018 -0.00017 -0.00029 0.00045 -0.00092 0.00078 0.00014 -0.00109 0.00091 0.00017 0.00069 -0.00144 0.00075 0.00071 -0.00133 0.00062 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00043 0.00427 0.00232 0.00332 0.00056 -0.00143 -0.00081 -0.00116 -0.00015 -0.00035 0.00008 -0.00061 0.00049 0.00192 -0.00189 -0.00233 0.00198 0.00035 -0.00223 0.00012 0.00210 -0.00139 0.00153 -0.00014 -0.00226 0.00188 0.00038 -0.00072 0.00016 0.00056 -0.00098 0.00035 0.00063 -0.00005 -0.00005 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00134 -0.00189 0.00488 0.00214 0.00400 0.00039 -0.00127 -0.00127 -0.00137 -0.00080 -0.00015 -0.00053 -0.00048 -0.00077 -0.00076 -0.00340 -0.00242 0.00188 0.00054 -0.00239 -0.00016 0.00256 -0.00232 0.00231 0.00001 -0.00335 0.00279 0.00055 -0.00003 -0.00128 0.00132 -0.00027 -0.00098 0.00125 -0.00006 -0.00006 0.00005 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 3.68718 3.68869 2.63195 1.87755 2.66253 1.86422 2.68616 2.65575 2.65358 2.67252 2.06436 2.67630 2.06954 2.66994 1.90591 1.96674 2.10491 2.09144 2.08683 1.98801 2.18897 2.10620 2.09468 2.07554 2.11296 2.08721 2.10942 2.08655 2.05244 2.13225 2.09850 2.05110 2.13913 2.09295 0.00005 -3.14155 3.14142 -0.00021 -0.00003 -3.14159 3.14157 0.00001 -3.14158 0.00000 0.00000 3.14159 -3.14157 0.00002 -0.00002 3.14157 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 0.00001 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001978 0.000409 0.009432 0.002228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.669353e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 5 13 6 14 6 7 8 9 11 10 12 10 1.9519 1.953 1.3902 0.9924 1.4068 0.9863 1.4221 1.406 1.4049 1.4147 1.0925 1.4165 1.0954 1.4133 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.002|-DE/DX = 0.001|-DE/DX = 0.0015|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 3 3 6 4 4 5 5 5 9 6 6 10 1 1 7 2 2 8 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 6 7 7 5 8 8 9 11 11 10 12 12 7 10 10 8 9 9 109.244 112.8804 120.7413 119.7228 119.5359 114.0419 125.4283 120.5298 120.1492 118.7878 121.063 119.7799 120.7012 119.5188 117.598 122.2423 120.1597 117.535 122.6195 119.8455 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 13 13 14 14 3 3 7 7 3 3 6 6 4 4 5 5 5 5 11 11 6 6 12 12 1 1 7 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 5 8 4 8 4 8 9 11 9 11 10 12 10 12 1 10 1 10 2 9 2 9 2 8 2 0.0062 -179.9946 179.9872 -0.0153 -0.0024 -180.0 179.9984 0.0008 -179.9991 0.0001 0.0002 179.9994 -179.9986 0.0015 -0.0012 179.9988 179.9988 -0.0007 -0.0003 180.0002 -180.0 0.0008 -0.0001 -179.9993 0.0015 -179.9993 -179.9989 -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 0 263.8709999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrBrOOC3C3C3C3C3C3HHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s2s8s9;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.356787 0.000000 5.198369 6.060276 0.000000 6.055080 5.298111 2.726997 0.000000 4.152640 4.696102 1.364606 2.351981 0.000000 4.685410 4.147541 2.446064 1.375542 1.423989 0.000000 2.844977 4.197019 2.360251 3.644659 1.395896 2.440807 0.000000 4.196463 2.846937 3.707895 2.452074 2.449008 1.391254 2.834010 0.000000 1.901481 2.882139 3.640831 4.154910 2.410017 2.784006 1.402013 2.433864 0.000000 2.880070 1.901463 4.158814 3.700730 2.794723 2.403749 2.434048 1.404145 1.395731 0.000000 2.968644 5.066918 2.574831 4.505442 2.153915 3.429601 1.093389 3.927304 2.184826 3.432821 0.000000 5.051516 2.948530 4.604109 2.742352 3.441839 2.163210 3.924150 1.090150 3.422124 2.171582 5.017454 0.000000 6.053928 6.506115 1.002293 2.242537 1.961063 2.504279 3.214710 3.887361 4.369205 4.632327 3.560595 4.611037 0.000000 6.556589 5.267494 3.716022 0.991495 3.216681 1.971383 4.401210 2.546959 4.669859 3.933861 5.343501 2.415628 3.208232 0.000000 0.8495722 0.4871812 0.3096275 -9.96882 -9.93665 -9.92575 -1.02035 -0.99058 -0.83074 -0.76786 -0.76452 -0.69822 -0.67462 -0.60795 -0.57196 -0.52964 -0.50579 -0.45702 -0.43188 -0.41816 -0.40922 -0.37861 -0.36459 -0.34857 -0.34156 -0.33941 -0.32084 -0.28400 -0.27579 -0.25819 -0.24411 -0.22583 -0.19710 -0.06001 -0.05589 -0.04097 -0.01225 -0.00794 0.02616 0.04679 0.04860 0.05201 0.06245 0.06406 0.08338 0.09876 0.11034 0.16001 0.16205 0.18402 0.20311 0.21143 0.24102 0.26498 0.27787 0.32877 0.33079 0.34482 0.34714 0.34864 0.37053 0.37437 0.37633 0.37689 0.39588 0.40895 0.41030 0.41698 0.42091 0.44387 0.45205 0.47374 0.48368 0.50095 0.50932 0.53515 0.57558 0.60372 0.63289 0.67711 0.69004 0.71038 0.73963 0.74437 0.82912 0.84082 0.84750 0.93190 0.96143 0.97413 0.98067 1.04303 1.07341 1.10135 1.23650 1.34145 1.68583 1.73206 7.01072 9.02609 22.22772 22.48341 22.56453 22.62834 22.66077 22.77330 41.48606 41.50981 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 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 -18.82842 -18.80740 -9.99157 -9.98564 -9.97024 -9.96882 -9.93665 -9.92575 -1.02035 -0.99058 -0.83074 -0.76786 -0.76452 -0.69822 -0.67462 -0.60795 -0.57196 -0.52964 -0.50579 -0.45702 -0.43188 -0.41816 -0.40922 -0.37861 -0.36459 -0.34857 -0.34156 -0.33941 -0.32084 -0.28400 -0.27579 -0.25819 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0.19435 0.00006 -0.44864 -0.00007 0.11416 0.22560 -0.19168 0.06529 0.00006 -0.54068 0.53844 -0.50552 -0.44674 0.00018 -0.97662 1.15905 -1.03013 -0.53692 -0.20548 -0.66325 -0.32899 0.00893 0.10390 0.60636 -0.00075 -0.06853 0.23504 -0.23576 -0.27090 0.08550 -0.01106 -0.02401 0.06515 0.05327 0.03480 -0.00808 -0.00460 -0.00563 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21340 0.79297 1.05979 1.24745 1.35895 0.25606 0.41718 0.54498 0.01148 0.01237 0.01895 1.21335 0.79325 1.04778 1.25928 1.35993 0.24674 0.42825 0.54578 0.01126 0.01382 0.01947 1.13226 0.85947 0.94724 0.89234 0.98689 1.17384 1.30930 0.20052 0.39654 0.51632 1.13222 0.85956 0.93972 0.89318 1.11353 1.04081 1.32714 0.36210 0.26210 0.53143 1.17435 0.81403 0.77396 0.27828 0.83512 0.89698 0.83983 -0.00959 0.02022 0.20166 1.17432 0.81405 0.76910 0.27370 0.81291 0.90328 0.86172 0.00131 -0.01339 0.21617 1.17430 0.81407 0.75032 0.51887 0.89047 0.95283 0.80322 -0.03641 0.19468 0.22231 1.17426 0.81411 0.74461 0.50757 0.89391 0.93820 0.82815 -0.03843 0.19515 0.24904 1.17439 0.81401 0.73734 0.67845 0.83616 0.88867 0.85393 -0.00534 -0.07608 0.26564 1.17438 0.81402 0.73662 0.67259 0.82460 0.89268 0.86370 -0.01344 -0.06612 0.26239 0.50619 0.20928 0.51129 0.23336 0.46711 0.14541 0.47521 0.14538 -2.9993 -2.9291 -0.0010 4.1923 -74.0385 -68.7148 -79.1327 6.7058 0.0017 0.0047 -0.0765 5.2472 -5.1707 6.7058 0.0017 0.0047 -171.4077 -25.4481 0.0034 -59.7167 -10.5872 -0.0006 -53.0431 0.6144 -0.0098 -0.0081 -1942.0681 -891.6498 -96.1539 6.4432 -0.0182 66.2336 -0.0604 -0.0160 -0.1040 -473.4132 -378.9375 -187.9050 -0.0072 0.0216 -1.4396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.8709999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrBrOOC3C3C3C3C3C3HHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s2s8s9;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.507380 0.000000 5.301900 6.173030 0.000000 6.168027 5.390454 2.707378 0.000000 4.222303 4.782914 1.390186 2.373140 0.000000 4.768632 4.220487 2.444627 1.406833 1.422123 0.000000 2.893008 4.279939 2.418223 3.676698 1.406035 2.443524 0.000000 4.274880 2.894547 3.726417 2.498907 2.454830 1.404938 2.828975 0.000000 1.951882 2.964314 3.712179 4.219713 2.444633 2.817651 1.414661 2.448766 0.000000 2.958140 1.952972 4.221075 3.767516 2.830902 2.440745 2.451037 1.416517 1.413280 0.000000 2.989949 5.152724 2.633279 4.529205 2.156367 3.427950 1.092491 3.921342 2.188539 3.447263 0.000000 5.134244 2.963181 4.619290 2.787241 3.451551 2.178363 3.924361 1.095409 3.438257 2.176116 5.016748 0.000000 6.126258 6.559535 0.992423 2.173649 1.956263 2.460812 3.238266 3.859324 4.400454 4.646689 3.597942 4.577449 0.000000 6.688853 5.369979 3.692638 0.986295 3.238556 2.007721 4.437638 2.615413 4.745885 4.015537 5.370587 2.490801 3.130870 0.000000 0.7961848 0.4718569 0.2962720 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= 109 109 110 110 110 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 2211 NPrTT= 10923 LenC2= 2178 LenP2D= 8060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 4.70D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 110 110 110 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -407.593321572855 -407.621158058292 -0.027836485437 -407.733934466532 -0.112776408240 -407.735565901845 -0.001631435312 -407.743186299214 -0.007620397369 -407.743520680529 -0.000334381315 -407.743541949144 -0.000021268615 -407.743546416303 -0.000004467159 -407.743546669894 -0.000000253591 -407.743546686415 -0.000000016521 -407.743546689786 -0.000000003371 -407.743546689863 -0.000000000077 -407.743546689877 -0.000000000014 -407.743546689876 0.000000000001 -407.743546690 14 3.885678889195e+02 -1.838063464777e+03 5.941050068509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19629705. IVT= 56198 IEndB= 56198 NGot= 939524096 MDV= 920829334 LenX= 920829334 LenY= 920816793 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.18001064e+00 -1.15240396e+00 -3.78842133e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 8 6 6 6 6 6 6 1 1 1 1 0.015837672 0.014006974 0.000004031 0.016324529 -0.013962060 -0.000003267 -0.030317688 0.001919818 0.000004577 -0.021409040 -0.016281578 -0.000008361 0.012540832 -0.006733818 0.000004045 0.007069735 0.015773123 0.000003623 0.000128588 0.002702078 -0.000005518 0.000153916 -0.001263830 0.000000055 -0.002840545 0.003339626 0.000001258 -0.002070451 -0.003652566 -0.000001846 -0.000204684 -0.001196863 0.000001315 0.000840279 -0.003201775 0.000000056 0.007119748 0.004488761 -0.000004616 -0.003172890 0.004062110 0.000004648 0.030317688 0.008744738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -407.748676245148 -407.748771569586 -0.000095324437 -407.748728362707 0.000043206878 -407.748835816386 -0.000107453679 -407.748840019629 -0.000004203242 -407.748840117158 -0.000000097530 -407.748840131277 -0.000000014119 -407.748840131643 -0.000000000366 -407.748840131843 -0.000000000200 -407.748840131857 -0.000000000014 -407.748840131846 0.000000000010 -407.748840132 11 3.881958263689e+02 -1.826601068471e+03 5.885828300261e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19629219. IVT= 56198 IEndB= 56198 NGot= 939524096 MDV= 920829334 LenX= 920829334 LenY= 920816793 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= 6105 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 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 -18.829864 -18.806991 -9.997009 -9.990912 -9.979975 -9.978986 -9.943483 -9.932893 -1.012098 -0.983341 -0.824094 -0.762467 -0.760736 -0.698436 -0.678921 -0.605340 -0.571140 -0.528000 -0.503810 -0.456202 -0.430231 -0.417942 -0.404832 -0.378270 -0.363761 -0.343918 -0.342851 -0.334090 -0.321728 -0.282993 -0.274068 -0.259766 -0.249525 -0.229257 -0.203094 -0.076490 -0.061022 -0.048674 -0.030827 -0.009063 0.024660 0.046203 0.048446 0.050968 0.060852 0.065078 0.079049 0.091077 0.102082 0.150132 0.154787 0.177090 0.196967 0.204979 0.233140 0.264190 0.272856 0.321535 0.329263 0.339967 0.345527 0.346987 0.367543 0.368030 0.373691 0.375365 0.383609 0.394769 0.407446 0.408828 0.417447 0.444738 0.446761 0.474756 0.483916 0.496127 0.505385 0.532890 0.561058 0.584895 0.628790 0.672981 0.691498 0.702882 0.735951 0.742118 0.820012 0.843067 0.858444 0.923120 0.958442 0.964907 0.977279 1.024471 1.084161 1.106238 1.230089 1.335009 1.667039 1.727970 6.892985 8.686853 22.220018 22.476502 22.556400 22.612856 22.645164 22.754740 41.477290 41.507535 29.117223 29.116743 15.956032 15.955831 15.957588 15.957357 15.954319 15.954090 2.506984 2.675447 1.346620 0.794690 1.063070 1.548753 1.604827 1.574113 1.733377 1.623532 1.624754 1.566379 1.292763 1.246634 1.261556 1.655453 1.484622 1.299066 1.822192 1.775017 2.095925 0.893541 0.752151 1.157090 0.773194 1.292392 1.664588 1.375643 1.527906 1.738528 1.562530 1.497768 0.404088 0.194096 0.314758 1.186712 0.646062 0.460870 0.839614 1.542545 1.872246 2.105300 1.709342 1.635718 1.193505 1.352913 1.385429 1.266037 1.264891 1.554346 1.365762 1.623740 1.409490 1.471954 1.566428 1.918422 1.568673 1.473048 2.072667 2.592215 1.483662 1.653836 1.854413 1.020158 1.178126 1.193351 1.864433 1.375412 2.411906 2.119633 2.861072 3.022872 2.611995 2.226369 2.212305 2.484875 2.005996 2.635166 2.153956 3.024733 3.089774 2.735615 2.878018 2.920591 2.973707 2.772165 2.723399 2.888466 2.672173 2.826045 4.997465 5.098653 3.220729 3.666342 57.396039 57.399135 57.405041 57.385333 57.395120 57.376817 105.846400 105.845196 3.881958263689D+02 PT232.700S Sun Dec 3 14:42:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O C C C C C C H H H H 0.066438 0.061095 -0.414718 -0.461775 0.175149 0.186841 -0.284665 -0.306577 -0.167162 -0.161408 0.284539 0.255349 0.387480 0.379416 0.00000 -9.97899 -9.94348 -9.93289 -1.01210 -0.98334 -0.82409 -0.76247 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21497 0.78913 1.06088 1.23196 1.36073 0.27307 0.41692 0.55022 0.01162 0.01293 0.01935 1.21493 0.78897 1.05064 1.24174 1.36177 0.26547 0.42630 0.55125 0.01155 0.01452 0.01986 1.13229 0.85946 0.94864 0.89724 0.98027 1.17047 1.30907 0.20783 0.39483 0.52092 1.13224 0.85955 0.93991 0.89882 1.09674 1.04413 1.32853 0.37084 0.26816 0.53829 1.17438 0.81405 0.77249 0.30106 0.82811 0.89144 0.83487 -0.01250 0.01206 0.20328 1.17437 0.81406 0.76727 0.30422 0.79976 0.89797 0.85797 -0.00194 -0.01189 0.22003 1.17432 0.81410 0.75067 0.52548 0.88230 0.95293 0.80084 -0.05003 0.19268 0.22743 1.17430 0.81413 0.74535 0.51747 0.88482 0.93683 0.82109 -0.05819 0.19102 0.25140 1.17447 0.81404 0.73791 0.69309 0.82047 0.87336 0.84507 0.00613 -0.06109 0.26288 1.17446 0.81404 0.73727 0.68663 0.80903 0.87718 0.85482 0.00328 -0.05506 0.26033 0.50622 0.21057 0.50872 0.23807 0.47192 0.13964 0.47692 0.14262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O C C C C C C H H H H 0.058234 0.052996 -0.421010 -0.477219 0.180754 0.178159 -0.270719 -0.278206 -0.166324 -0.161982 0.283210 0.253209 0.388438 0.380461 0.00000 -1.12792099e+00 -1.18241139e+00 -4.15074250e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8669 -3.0054 -0.0011 4.1535 -74.8342 -68.6183 -79.4760 7.3400 0.0026 0.0041 -0.5247 5.6912 -5.1664 7.3400 0.0026 0.0041 -173.7862 -25.7736 0.0035 -59.7161 -13.6890 -0.0038 -54.4201 0.4264 -0.0082 -0.0052 -2019.3009 -933.3717 -96.8599 16.1195 -0.0026 67.1324 -0.0779 -0.0131 -0.1215 -486.3679 -392.1320 -196.0319 -0.0143 0.0210 -1.6925 0 -407.7488401 4.291E-9 7.153E-4 -0.3901247,4.2312492,-3.8411245,5.4571316,0.0019248,0.0030473 C01 [X(C6H4Br2O2)] -1.127921 -1.1824114 -0.0004151 @ -0.000143349 -0.000146260 0.000000153 -0.000246138 0.000159737 -0.000000192 -0.001145536 0.001300307 0.000001927 -0.001708331 -0.000103898 -0.000001662 0.002255372 -0.001066650 -0.000000213 0.002448870 0.001024317 0.000001731 -0.000274996 0.000071512 -0.000001117 -0.000579043 -0.000665680 -0.000000769 -0.000257467 -0.000181633 -0.000000107 -0.000105843 0.000310054 0.000000298 0.000145564 -0.000059444 0.000000081 0.000122537 0.000182245 0.000000202 -0.000740161 -0.000612957 -0.000001340 0.000228522 -0.000211649 0.000001008 263.8709999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrBrOOC3C3C3C3C3C3HHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s2s8s9;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000223326 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.8709999999999 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrBrOOC3C3C3C3C3C3HHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s2s8s9;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24079.inp" -scrdir="/scratch/" chk=000223326-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 000223326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 16 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002450 0.000716 0.013656 0.003290 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.952906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 442.0735803537 110 246 110 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.8709999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrBrOOC3C3C3C3C3C3HHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s2s8s9;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.507380 0.000000 5.301901 6.173030 0.000000 6.168027 5.390454 2.707378 0.000000 4.222303 4.782913 1.390186 2.373141 0.000000 4.768632 4.220487 2.444627 1.406834 1.422123 0.000000 2.893008 4.279938 2.418223 3.676698 1.406035 2.443523 0.000000 4.274880 2.894546 3.726417 2.498907 2.454830 1.404938 2.828975 0.000000 1.951882 2.964314 3.712179 4.219713 2.444632 2.817651 1.414661 2.448766 0.000000 2.958140 1.952972 4.221075 3.767516 2.830901 2.440744 2.451036 1.416516 1.413280 0.000000 2.989949 5.152724 2.633280 4.529206 2.156367 3.427949 1.092491 3.921342 2.188539 3.447263 0.000000 5.134244 2.963181 4.619290 2.787240 3.451551 2.178362 3.924361 1.095409 3.438256 2.176116 5.016748 0.000000 6.126258 6.559535 0.992423 2.173649 1.956264 2.460813 3.238267 3.859325 4.400454 4.646689 3.597942 4.577449 0.000000 6.688853 5.369979 3.692638 0.986295 3.238557 2.007722 4.437638 2.615413 4.745885 4.015537 5.370587 2.490801 3.130870 0.000000 C6H4Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.8709999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14BrBrOOC3C3C3C3C3C3HHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s2s8s9;s7;s8;s3;s4;/rC:;;;;;;;;;;;;;; 0.7961849 0.4718569 0.2962720 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= 2211 NPrTT= 10923 LenC2= 2178 LenP2D= 8060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 4.70D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 110 110 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -407.608754050370 -407.630975100007 -0.022221049637 -407.739667943937 -0.108692843931 -407.741293789906 -0.001625845968 -407.748526391875 -0.007232601970 -407.748811107937 -0.000284716062 -407.748837634562 -0.000026526624 -407.748841070798 -0.000003436236 -407.748841418821 -0.000000348023 -407.748841440800 -0.000000021980 -407.748841445656 -0.000000004856 -407.748841445715 -0.000000000059 -407.748841445740 -0.000000000025 -407.748841445743 -0.000000000003 -407.748841446 14 3.881958313068e+02 -1.826601107002e+03 5.885828538962e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19629395. IVT= 56374 IEndB= 56374 NGot= 939524096 MDV= 920829158 LenX= 920829158 LenY= 920816617 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523842 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19617195. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.83D-15 2.22D-09 XBig12= 3.40D+02 1.16D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.83D-15 2.22D-09 XBig12= 7.24D+01 1.64D+00. 42 vectors produced by pass 2 Test12= 5.83D-15 2.22D-09 XBig12= 1.03D+00 2.84D-01. 42 vectors produced by pass 3 Test12= 5.83D-15 2.22D-09 XBig12= 2.70D-03 8.08D-03. 40 vectors produced by pass 4 Test12= 5.83D-15 2.22D-09 XBig12= 4.20D-07 8.34D-05. 9 vectors produced by pass 5 Test12= 5.83D-15 2.22D-09 XBig12= 7.62D-11 1.60D-06. 2 vectors produced by pass 6 Test12= 5.83D-15 2.22D-09 XBig12= 1.94D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.130 -0.877 114.355 0.000 0.001 38.022 298.553 3.770 217.020 0.000 0.002 51.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.100S Sun Dec 3 14:44:23 2017 -18.82986 -18.80699 -9.99701 -9.99091 -9.97997 -9.97899 -9.94348 -9.93289 -1.01210 -0.98334 -0.82409 -0.76247 -0.76074 -0.69844 -0.67892 -0.60534 -0.57114 -0.52800 -0.50381 -0.45620 -0.43023 -0.41794 -0.40483 -0.37827 -0.36376 -0.34392 -0.34285 -0.33409 -0.32173 -0.28299 -0.27407 -0.25977 -0.24953 -0.22926 -0.20309 -0.07649 -0.06102 -0.04867 -0.03083 -0.00906 0.02466 0.04620 0.04845 0.05097 0.06085 0.06508 0.07905 0.09108 0.10208 0.15013 0.15479 0.17709 0.19697 0.20498 0.23314 0.26419 0.27286 0.32153 0.32926 0.33997 0.34553 0.34699 0.36754 0.36803 0.37369 0.37537 0.38361 0.39477 0.40745 0.40883 0.41744 0.44474 0.44677 0.47476 0.48392 0.49613 0.50539 0.53289 0.56106 0.58489 0.62879 0.67298 0.69150 0.70289 0.73595 0.74212 0.82001 0.84307 0.85845 0.92312 0.95845 0.96491 0.97728 1.02447 1.08416 1.10624 1.23009 1.33501 1.66704 1.72797 6.89299 8.68685 22.22002 22.47650 22.55640 22.61286 22.64516 22.75474 41.47729 41.50754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O C C C C C C H H H H 0.058229 0.053002 -0.421008 -0.477227 0.180730 0.178199 -0.270709 -0.278219 -0.166307 -0.162009 0.283209 0.253208 0.388439 0.380461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O O C C C C C C 0.058229 0.053002 -0.032569 -0.096766 0.180730 0.178199 0.012500 -0.025011 -0.166307 -0.162009 0.00000 -1.15054578e+00 1.16045263e+00 1.07442578e-04 1.55129921e+02 -8.76814983e-01 1.14354841e+02 -5.45619535e-05 7.55218815e-04 3.80215860e+01 0.0003 0.0003 0.0005 1.0860 5.3505 6.4608 76.4746 121.8672 135.3252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.4655 121.8672 135.3117 189.9660 236.4246 267.4895 269.9157 286.4540 307.7236 356.7436 431.4840 463.6408 491.1843 599.9801 605.4857 628.3748 685.4417 776.2578 820.4855 865.0785 871.6920 1080.3857 1093.8870 1162.7294 1193.7535 1259.0322 1284.9558 1380.3391 1389.2478 1490.4089 1590.9027 1608.6531 3147.5404 3185.3424 3542.7346 3628.9751 8.0052 55.9564 7.9950 13.6947 5.9345 1.1065 5.7704 9.9227 11.1612 11.3979 2.6806 1.1405 5.4491 6.4749 9.2628 7.7880 3.6271 5.7951 1.4691 1.4214 10.7364 1.9785 2.0920 1.4597 1.5803 1.9473 3.1432 6.5629 2.9005 3.8473 7.4736 7.0333 1.0921 1.0926 1.0650 1.0668 0.0276 0.4896 0.0862 0.2912 0.1954 0.0466 0.2477 0.4797 0.6227 0.8547 0.2940 0.1445 0.7746 1.3733 2.0008 1.8118 1.0040 2.0574 0.5827 0.6267 4.8066 1.3607 1.4749 1.1627 1.3269 1.8186 3.0578 7.3674 3.2982 5.0352 11.1447 10.7234 6.3746 6.5318 7.8758 8.2775 1.9923 0.1297 2.0133 1.8972 9.7976 168.1672 5.5862 3.4836 1.9841 2.1629 50.9375 116.8440 12.4421 31.0727 0.3937 28.7505 0.5034 39.6074 17.5592 34.8614 18.9448 238.4847 20.7026 60.9266 155.1748 149.2949 38.7174 10.3151 110.2078 178.2196 26.5894 0.6377 3.9160 0.7012 102.6355 73.8829 35 35 8 8 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.10 0.00 0.00 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