Gaussian 09 GINC-KIMIK2035 CBGUSER 000252733 EM64L-G09RevD.01 15-Feb-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:11,8,10,9,13,7,5,12,6,4,14,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:21BrOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s7;s8;s9;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17857.inp" -scrdir="/scratch/" chk=000252733.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 000252733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 12 12 12 12 12 12 12 12 12 12 12 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 12 14 21 14 5 6 7 8 9 10 14 12 15 11 16 13 17 11 18 19 13 20 1.9117 1.384 0.996 1.2109 1.4224 1.4384 1.4327 1.4295 1.4326 1.3831 1.4788 1.3697 1.101 1.3733 1.0916 1.3711 1.0906 1.4193 1.0964 1.09 1.4237 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 8 4 4 10 4 4 12 5 5 11 5 5 13 6 6 11 8 8 10 1 1 7 9 9 12 2 2 3 2 4 4 4 5 5 5 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 21 6 7 7 8 9 9 10 14 14 12 15 15 11 16 16 13 17 17 11 18 18 10 19 19 7 13 13 12 20 20 3 6 6 111.8585 118.2958 118.6349 123.0694 119.8811 119.6012 120.5177 120.3272 120.4749 119.198 119.783 118.9706 121.2464 120.583 118.6965 120.7205 120.8731 118.5871 120.5398 120.85 120.2046 118.9454 120.063 121.0598 118.8772 119.9632 117.8712 122.1656 118.9423 121.2472 119.8105 118.008 110.9917 131.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 14 14 4 4 10 10 4 4 15 15 5 5 16 16 5 5 17 17 6 6 18 18 1 1 7 7 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 3 6 8 9 8 9 10 14 10 14 12 15 12 15 11 16 11 16 13 17 13 17 11 18 11 18 2 3 2 3 1 13 1 13 10 19 10 19 12 20 12 20 8 19 8 19 9 20 9 20 0.002 179.9979 0.0015 179.9996 -179.9933 0.0048 -0.0011 -179.9895 179.9935 0.0051 0.0061 -179.9982 -179.9885 0.0072 -0.0004 179.9973 -179.9985 -0.0008 -0.008 179.9915 179.9901 -0.0103 -0.0004 -179.997 179.9882 -0.0085 -179.9329 0.0624 0.0786 -179.9262 179.9827 -0.0142 -0.013 179.9902 -0.0011 -179.9976 -179.9988 0.0048 0.0004 179.9989 -179.9992 -0.0007 0.0015 179.998 179.9982 -0.0053 -179.9859 0.0155 0.011 -179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4517 LenP2D= 15956. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 3.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01041 0.01647 0.01668 0.01703 0.01713 0.01892 0.01903 0.01949 0.01974 0.02003 0.02075 0.02091 0.02122 0.02124 0.02186 0.02237 0.02294 0.05921 0.13498 0.15492 0.16000 0.16000 0.16001 0.16008 0.16031 0.17792 0.21732 0.22169 0.22454 0.22932 0.23966 0.24812 0.24860 0.25155 0.26118 0.33315 0.33369 0.34029 0.34327 0.34649 0.34728 0.34755 0.34821 0.37313 0.38780 0.39747 0.39933 0.41528 0.42472 0.46702 0.47193 0.48134 0.48849 0.49443 0.50670 0.59672 0.86900 RFO step: Lambda=-2.62378436D-06. 1 2 3 0.00156902 0.00000254 0.00000000 0.00000210 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.71047 2.66310 1.87942 2.37766 2.74544 2.74494 2.71545 2.70496 2.70943 2.66163 2.81197 2.63239 2.06243 2.63839 2.07203 2.63449 2.07102 2.68660 2.06465 2.06810 2.69478 2.06558 1.88271 2.05863 2.06583 2.15872 2.09621 2.08607 2.10090 2.09181 2.12500 2.06637 2.08835 2.07707 2.11777 2.10785 2.07280 2.10253 2.11819 2.07425 2.09075 2.12077 2.06813 2.09428 2.09109 2.10431 2.08779 2.07977 2.06068 2.14273 2.06519 2.11601 2.10199 2.09016 1.96220 2.23081 -0.00312 -3.13915 -0.00105 3.14075 3.14062 -0.00076 0.00089 -3.14071 -3.14079 0.00080 0.00034 -3.14072 -3.14116 0.00096 0.00027 -3.14136 -3.14154 0.00002 0.00062 -3.14109 -3.14076 0.00072 0.00005 3.14157 -3.14153 -0.00002 3.13495 -0.00053 -0.00665 3.14106 -3.14026 0.00024 0.00079 3.14129 0.00070 -3.14125 -3.14086 0.00037 -0.00005 3.14096 -3.14152 -0.00052 -0.00087 3.14108 3.14080 -0.00043 3.14011 -0.00089 -0.00040 -3.14140 -0.00012 -0.00006 0.00001 -0.00005 0.00009 0.00045 0.00012 -0.00003 0.00004 -0.00004 0.00034 0.00001 -0.00010 -0.00004 0.00003 -0.00015 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00007 0.00011 -0.00006 -0.00021 0.00027 0.00004 0.00012 -0.00015 -0.00013 0.00060 -0.00047 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00011 -0.00005 -0.00006 0.00003 -0.00001 -0.00002 0.00000 -0.00006 0.00006 -0.00004 0.00001 0.00003 -0.00017 -0.00016 0.00033 0.00015 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00018 -0.00018 0.00018 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00052 0.00013 -0.00006 0.00022 0.00047 -0.00007 0.00010 0.00002 -0.00011 0.00111 0.00012 -0.00021 0.00011 0.00009 -0.00003 0.00009 0.00000 0.00006 0.00011 0.00000 0.00015 -0.00015 -0.00017 -0.00020 0.00037 0.00027 0.00018 -0.00044 -0.00023 0.00097 -0.00074 -0.00012 0.00014 -0.00001 -0.00020 0.00002 0.00018 0.00010 -0.00008 -0.00002 0.00037 -0.00013 -0.00024 -0.00005 0.00038 -0.00033 0.00001 -0.00044 0.00043 -0.00038 0.00046 -0.00008 0.00012 -0.00038 0.00024 0.00265 -0.00271 -0.00002 0.00000 -0.00003 0.00000 0.00012 0.00008 0.00013 0.00009 -0.00002 -0.00008 -0.00003 -0.00009 -0.00003 -0.00001 -0.00005 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00017 -0.00008 -0.00014 -0.00005 0.00347 -0.00241 0.00343 -0.00244 0.00004 0.00002 0.00011 0.00009 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00013 0.00011 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00026 -0.00045 -0.00011 -0.00014 -0.00015 0.00018 0.00024 -0.00009 0.00008 0.00003 -0.00017 -0.00011 0.00004 -0.00019 -0.00002 -0.00018 -0.00006 0.00004 -0.00008 -0.00005 0.00005 0.00000 0.00074 0.00018 -0.00021 0.00004 -0.00016 0.00011 0.00004 -0.00013 0.00012 0.00000 0.00027 -0.00021 -0.00006 0.00011 -0.00001 -0.00010 -0.00010 0.00008 0.00003 -0.00009 0.00011 -0.00002 0.00008 -0.00028 0.00020 0.00009 0.00023 -0.00032 0.00025 -0.00034 0.00009 -0.00046 0.00013 0.00033 0.00000 -0.00018 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00002 0.00009 0.00006 0.00013 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00004 0.00005 -0.00042 -0.00061 -0.00044 -0.00063 -0.00003 -0.00004 -0.00010 -0.00011 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00051 0.00007 0.00002 -0.00020 0.00008 0.00065 0.00017 0.00001 0.00010 -0.00008 0.00095 0.00000 -0.00016 -0.00008 0.00007 -0.00022 0.00003 0.00004 -0.00002 0.00006 0.00005 0.00015 0.00060 0.00001 -0.00042 0.00041 0.00011 0.00029 -0.00040 -0.00036 0.00109 -0.00074 0.00015 -0.00007 -0.00008 -0.00008 0.00001 0.00007 0.00000 -0.00001 0.00001 0.00028 -0.00002 -0.00026 0.00003 0.00010 -0.00013 0.00010 -0.00021 0.00011 -0.00013 0.00012 0.00001 -0.00033 -0.00023 0.00058 0.00264 -0.00289 -0.00005 -0.00003 -0.00002 0.00000 0.00013 0.00007 0.00010 0.00004 0.00001 0.00001 0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00015 -0.00005 -0.00010 0.00000 0.00305 -0.00303 0.00299 -0.00308 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00010 0.00008 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 3.70996 2.66317 1.87944 2.37746 2.74551 2.74558 2.71562 2.70497 2.70953 2.66155 2.81291 2.63239 2.06227 2.63831 2.07210 2.63428 2.07104 2.68664 2.06463 2.06817 2.69482 2.06573 1.88331 2.05864 2.06542 2.15913 2.09632 2.08636 2.10050 2.09145 2.12610 2.06564 2.08850 2.07699 2.11769 2.10777 2.07281 2.10261 2.11819 2.07424 2.09076 2.12106 2.06811 2.09402 2.09112 2.10441 2.08765 2.07987 2.06047 2.14284 2.06506 2.11613 2.10200 2.08983 1.96197 2.23139 -0.00048 3.14114 -0.00110 3.14073 3.14060 -0.00076 0.00102 -3.14064 -3.14069 0.00084 0.00035 -3.14071 -3.14113 0.00100 0.00027 -3.14134 -3.14156 0.00002 0.00062 -3.14110 -3.14074 0.00073 -0.00011 3.14151 3.14155 -0.00002 3.13800 -0.00355 -0.00366 3.13798 -3.14025 0.00023 0.00080 3.14127 0.00068 -3.14126 -3.14090 0.00035 -0.00005 3.14093 -3.14152 -0.00053 -0.00076 3.14116 3.14080 -0.00045 3.14011 -0.00088 -0.00038 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000602 0.000121 0.006295 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.844918e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 12 14 21 14 5 6 7 8 9 10 14 12 15 11 16 13 17 11 18 19 13 20 1.9635 1.4093 0.9945 1.2582 1.4528 1.4526 1.437 1.4314 1.4338 1.4085 1.488 1.393 1.0914 1.3962 1.0965 1.3941 1.0959 1.4217 1.0926 1.0944 1.426 1.0931 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-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 14 5 5 6 4 4 8 4 4 10 4 4 12 5 5 11 5 5 13 6 6 11 8 8 10 1 1 7 9 9 12 2 2 3 2 4 4 4 5 5 5 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 21 6 7 7 8 9 9 10 14 14 12 15 15 11 16 16 13 17 17 11 18 18 10 19 19 7 13 13 12 20 20 3 6 6 107.8715 117.9507 118.3635 123.6858 120.1041 119.5232 120.3727 119.852 121.7536 118.3944 119.6537 119.0071 121.3392 120.7711 118.7626 120.4663 121.3633 118.8455 119.7912 121.5113 118.4953 119.9934 119.8107 120.5679 119.6214 119.162 118.0684 122.7696 118.3267 121.2383 120.435 119.7575 112.4259 127.8157 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 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 21 21 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 14 14 4 4 10 10 4 4 15 15 5 5 16 16 5 5 17 17 6 6 18 18 1 1 7 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 3 6 8 9 8 9 10 14 10 14 12 15 12 15 11 16 11 16 13 17 13 17 11 18 11 18 2 3 2 3 1 13 1 13 10 19 10 19 12 20 12 20 8 19 8 19 9 20 9 -0.179 180.1397 -0.0602 179.9519 179.9445 -0.0434 0.0512 -179.9493 -179.9538 0.0457 0.0195 -179.9499 -179.9755 0.0551 0.0152 -179.9865 -179.997 0.0012 0.0355 -179.9711 -179.9524 0.0411 0.0028 179.9985 180.0033 -0.001 179.6195 -0.0303 -0.381 179.9692 -179.9234 0.0138 0.0452 179.9825 0.0401 -179.9805 -179.9581 0.0212 -0.0026 179.9635 -179.996 -0.0299 -0.0497 179.9708 179.9547 -0.0248 179.9152 -0.0512 -0.0227 -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 = 0.0002|-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 1 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:11,8,10,9,13,7,5,12,6,4,14,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:21BrOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s7;s8;s9;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.955285 0.000000 5.009854 2.226126 0.000000 4.198330 3.704314 3.020376 0.000000 4.706695 4.812304 4.432454 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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 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 1.21310 0.79144 1.16968 1.14834 1.35226 0.35594 0.33765 0.54716 0.02135 0.01558 0.01960 1.13229 0.85946 0.94682 0.88204 1.06125 1.13846 1.26947 0.27958 0.36184 0.52100 1.13243 0.85923 0.96924 0.84845 1.26712 1.12107 1.02902 0.40116 0.23600 0.37348 1.17432 0.81371 0.75387 0.46601 0.91783 0.92614 0.77498 -0.05892 -0.16906 0.20699 1.17431 0.81381 0.75589 0.42868 0.92663 0.92165 0.77785 -0.09234 -0.33609 0.20636 1.17426 0.81385 0.75116 0.43893 0.92773 0.89478 0.81841 -0.11850 -0.02984 0.23880 1.17431 0.81388 0.75044 0.56271 0.90777 0.97106 0.76131 -0.07237 0.19443 0.20149 1.17438 0.81396 0.75845 0.53907 0.93826 0.94070 0.73939 0.13467 0.15960 0.23341 1.17435 0.81397 0.75482 0.53687 0.91789 0.94938 0.76101 0.06841 0.20691 0.24136 1.17439 0.81396 0.75649 0.57141 0.96655 0.92339 0.72278 0.18573 -0.00070 0.21169 1.17435 0.81411 0.75285 0.52497 0.93977 0.93078 0.76155 0.02970 0.06531 0.24089 1.17446 0.81392 0.74463 0.69431 0.89037 0.85270 0.81587 -0.01310 0.01801 0.27603 1.17436 0.81404 0.75490 0.51857 0.95893 0.90205 0.76870 0.16258 -0.06436 0.21870 1.17455 0.81377 0.80573 0.19973 0.80097 0.93911 0.74161 0.07954 0.14900 0.16333 0.49859 0.18495 0.51747 0.23368 0.51701 0.23511 0.50926 0.20446 0.51734 0.24303 0.51403 0.23160 0.46903 0.14588 1.7695 3.1555 -0.1180 3.6197 -80.6848 -82.9821 -93.0260 -7.6309 -1.0588 0.4531 4.8795 2.5822 -7.4617 -7.6309 -1.0588 0.4531 144.3199 91.2418 4.4623 56.7397 14.1072 -0.3939 42.7006 13.7462 0.1656 0.4024 -2774.7076 -1517.0000 -121.4255 -321.5780 79.2400 -237.5650 10.5002 105.4221 11.1531 -611.1208 -536.0676 -301.4406 12.0142 20.2392 -74.5871 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:11,8,10,9,13,7,5,12,6,4,14,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:21BrOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s7;s8;s9;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.095405 0.000000 5.066646 2.308500 0.000000 4.260230 3.771597 3.033500 0.000000 4.780508 4.892409 4.475864 1.452822 0.000000 5.452939 2.408358 2.468428 1.452558 2.489753 0.000000 2.908839 4.426100 2.878393 1.436953 2.481743 2.547568 0.000000 6.211823 5.009671 5.233088 2.499146 1.431405 2.851960 3.795512 0.000000 4.222389 6.206477 5.429897 2.493853 1.433769 3.804100 2.842045 2.485959 0.000000 6.710035 2.696188 3.683304 2.475975 2.835270 1.408473 3.814366 2.438044 4.269024 0.000000 7.039531 4.115041 4.924408 2.874967 2.458275 2.469450 4.310709 1.396174 3.765325 1.421689 0.000000 1.963498 5.813117 4.204478 2.446623 2.817150 3.801057 1.392999 4.248535 2.421508 4.921016 5.109917 0.000000 2.919548 6.606396 5.342321 2.876216 2.465744 4.327414 2.474737 3.767582 1.394115 5.138225 4.923567 1.426014 0.000000 5.691753 1.409252 1.258203 2.568882 3.873276 1.488029 3.033447 4.338733 5.061508 2.488240 3.811888 4.425372 5.300982 0.000000 3.020516 4.081687 2.111262 2.185621 3.470180 2.783461 1.091391 4.678291 3.933424 4.180216 4.960788 2.170947 3.465342 2.687209 0.000000 6.799050 6.071935 6.315488 3.484752 2.182108 3.948409 4.662118 1.096473 2.698085 3.437469 2.168860 4.868394 4.088871 5.435165 5.622079 0.000000 5.078767 7.077004 6.477008 3.481483 2.184705 4.672421 3.937967 2.700292 1.095936 4.889699 4.092309 3.421637 2.159360 6.019203 5.029352 2.447328 0.000000 7.605445 2.264803 3.918041 3.459138 3.927837 2.155420 4.697207 3.426596 5.361592 1.092568 2.183550 5.896723 6.206347 2.660302 4.883096 4.339942 5.964789 0.000000 8.118002 4.709304 5.849840 3.969254 3.453686 3.451825 5.405101 2.168206 4.651844 2.181041 1.094393 6.177533 5.895273 4.669142 6.039115 2.508687 4.793125 2.508792 0.000000 3.009175 7.688715 6.332852 3.969056 3.462597 5.420458 3.455575 4.656250 2.172294 6.205568 5.897421 2.192592 1.093058 6.367763 4.356851 4.792772 2.505532 7.281133 6.818368 0.000000 7.387933 0.994546 2.343484 4.510587 5.739830 3.255767 4.931538 5.963814 6.993066 3.686873 5.107264 6.321285 7.255772 1.958405 4.383950 7.036916 7.914956 3.227093 5.696598 8.316772 0.000000 0.8605267 0.3035288 0.2243836 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4509 LenP2D= 15878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 3.88D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -586.248883792490 -586.257984000726 -0.009100208236 -586.402057553245 -0.144073552519 -586.359667777952 0.042389775293 -586.469990736194 -0.110322958241 -586.476604715897 -0.006613979703 -586.476983387556 -0.000378671660 -586.477158844023 -0.000175456466 -586.477163253205 -0.000004409182 -586.477163822884 -0.000000569680 -586.477163919325 -0.000000096441 -586.477163928048 -0.000000008723 -586.477163928764 -0.000000000716 -586.477163928880 -0.000000000116 -586.477163928900 -0.000000000020 -586.477163928904 -0.000000000004 -586.477163929 16 5.754384262297e+02 -2.927694654247e+03 9.832630814502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.96168189e-01 1.24147928e+00 -4.64155441e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.012244659 -0.013503932 0.000895021 0.029952356 0.006303498 -0.002204244 -0.045046401 -0.058149058 0.003078679 -0.000136946 -0.011869359 -0.000037407 -0.005138979 0.015966576 0.000454528 -0.009121813 -0.012940362 0.000614526 0.016733174 -0.014123799 -0.001315066 -0.016553414 0.004034488 0.001267786 0.011992307 0.011444643 -0.000852682 0.016073640 0.012742402 -0.001156578 0.017218656 -0.000419736 -0.001271499 -0.007715615 0.011120937 0.000575595 -0.014544937 -0.007570882 0.001045021 0.033008436 0.040821242 -0.002244556 -0.002004378 0.006234673 0.000184503 -0.001236312 0.003078279 0.000096396 -0.001456929 0.003170495 0.000107313 -0.003561821 -0.001647643 0.000269848 0.001539751 0.002806914 -0.000103205 -0.001759137 0.000466439 0.000145629 -0.005996979 0.002034184 0.000450393 0.058149058 0.014078704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.485609997163 -586.485665782640 -0.000055785477 -586.485665648001 0.000000134639 -586.485666009382 -0.000000361381 -586.485666164162 -0.000000154780 -586.485666185405 -0.000000021242 -586.485666186324 -0.000000000919 -586.485666186390 -0.000000000065 -586.485666186409 -0.000000000019 -586.485666186395 0.000000000014 -586.485666186 10 5.748014531612e+02 -2.908412314994e+03 9.739775338804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 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 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 -18.814194 -18.772307 -10.046349 -9.971429 -9.946298 -9.944799 -9.939592 -9.933433 -9.931137 -9.931128 -9.929806 -9.927662 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1.464101 1.246815 1.396631 1.883112 1.301604 1.261307 1.307741 1.803442 1.933100 1.413910 1.863969 1.447758 1.704202 1.705973 2.002214 1.730674 1.898020 1.422949 1.921761 1.609599 1.506088 2.120145 1.900618 1.493825 2.196724 1.363999 2.448391 2.090838 1.154662 1.866469 1.571470 1.810337 2.620731 1.508384 2.567185 2.572152 2.037554 2.820101 3.144016 2.516211 2.678687 2.662719 2.428066 2.270608 2.265890 2.617994 2.140506 2.422484 2.981038 2.290917 2.848034 2.878111 2.934551 2.929265 2.965036 2.986472 2.929868 2.789064 2.859763 3.022715 2.701127 2.982105 2.835843 2.963161 2.817880 2.796705 2.968965 2.889069 4.775600 5.186785 3.409093 57.406531 57.402660 57.402021 57.397086 57.402937 57.406864 57.402999 57.402689 57.396836 57.389758 57.376391 105.852830 105.840363 5.748014531612D+02 PT860.500S 2018-02-15T18:56:42.000+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 Br O O C C C C C C C C C C C H H H H H H H 0.027900 -0.452191 -0.237197 0.194133 0.423245 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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 -18.81419 -18.77231 -10.04635 -9.97143 -9.94630 -9.94480 -9.93959 -9.93343 -9.93114 -9.93113 -9.92981 -9.92766 -9.92003 -1.02150 -0.93925 -0.82190 -0.78539 -0.74695 -0.72852 -0.69161 -0.67549 -0.61228 -0.58606 -0.56617 -0.54342 -0.48818 -0.47553 -0.46151 -0.43868 -0.42597 -0.41412 -0.40709 -0.39574 -0.39455 -0.37264 -0.36799 -0.35353 -0.34519 -0.32425 -0.32415 -0.31785 -0.28450 -0.27952 -0.26643 -0.25606 -0.23747 -0.23449 -0.21515 -0.11262 -0.06336 -0.05769 -0.04864 -0.00443 0.03467 0.03570 0.04831 0.05809 0.05826 0.09393 0.10528 0.11432 0.12069 0.12763 0.14061 0.15716 0.16612 0.17734 0.18004 0.19933 0.21012 0.22048 0.23326 0.24502 0.25643 0.26065 0.27051 0.28649 0.29574 0.31752 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-0.27920 -0.08151 -0.15994 -0.01109 0.16134 0.12017 -0.17546 -0.33397 -0.08884 -0.02568 -0.00067 0.07707 -0.01590 0.04120 -0.03426 -0.03317 0.01738 0.02225 -0.01697 0.00576 -0.01054 -0.00429 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 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 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 1.21448 0.78587 1.16657 1.13960 1.35179 0.36753 0.34551 0.55407 0.02113 0.01561 0.02043 1.13236 0.85939 0.95193 0.89354 1.05011 1.12485 1.27105 0.29114 0.35052 0.52009 1.13253 0.85916 0.97306 0.86920 1.24037 1.11016 1.02633 0.40618 0.26137 0.38735 1.17437 0.81374 0.75235 0.49386 0.90935 0.91491 0.77019 -0.07344 -0.17500 0.20923 1.17434 0.81383 0.75529 0.44325 0.92314 0.91218 0.77497 -0.09842 -0.33421 0.20889 1.17431 0.81389 0.74924 0.46805 0.91645 0.88706 0.81270 -0.12700 -0.04284 0.24272 1.17434 0.81390 0.75235 0.57226 0.89735 0.97318 0.75657 -0.06280 0.19513 0.20637 1.17441 0.81398 0.75809 0.55828 0.93082 0.93757 0.73348 0.13471 0.15310 0.23624 1.17438 0.81399 0.75421 0.55478 0.91280 0.94260 0.75721 0.06440 0.20655 0.24490 1.17442 0.81397 0.75755 0.57592 0.96331 0.91785 0.71851 0.18157 0.00665 0.21694 1.17438 0.81413 0.75274 0.53547 0.93069 0.92792 0.75807 0.03382 0.06556 0.24332 1.17454 0.81393 0.74680 0.69588 0.87258 0.83885 0.80779 0.00074 0.01975 0.27217 1.17439 0.81407 0.75517 0.53058 0.95545 0.89484 0.76536 0.15827 -0.05716 0.22312 1.17464 0.81379 0.80334 0.25472 0.78744 0.92145 0.72786 0.07670 0.14068 0.17554 0.50182 0.17517 0.51505 0.23747 0.51445 0.23959 0.51096 0.20345 0.51488 0.24713 0.51233 0.23230 0.47148 0.14206 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O C C C C C C C C C C C H H H H H H H 0.017399 -0.444964 -0.265696 0.210439 0.426708 0.105430 -0.278640 -0.430675 -0.425808 -0.326684 -0.236105 -0.243026 -0.214088 0.123839 0.323011 0.247486 0.245963 0.285589 0.237988 0.255372 0.386460 0.00000 6.83859305e-01 1.36487101e+00 -4.68985134e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7382 3.4692 -0.1192 3.8821 -81.2755 -83.1250 -93.6223 -7.7583 -1.0462 0.4740 4.7321 2.8826 -7.6147 -7.7583 -1.0462 0.4740 143.8410 96.1785 4.2360 57.1755 16.9427 -0.3240 43.2340 14.6558 -0.0391 0.3954 -2875.7248 -1550.2222 -123.4454 -331.0468 83.4710 -243.6117 11.3262 109.5374 11.8859 -628.6566 -553.2414 -309.1901 12.5143 20.7963 -77.1861 0 -586.4856662 5.401E-9 1.179E-4 3.5182052,2.1431567,-5.6613619,-5.7680814,-0.7778413,0.3524316 C01 [X(C11H7Br1O2)] 0.6838593 1.364871 -0.0468985 @ 0.000060294 0.000108527 -0.000003703 -0.000109708 -0.000063868 0.000203513 0.000218025 -0.000070424 0.000255691 -0.000075917 0.000113237 0.000027531 -0.000021785 -0.000058527 -0.000013844 0.000083083 0.000079575 0.000182956 -0.000186877 -0.000035004 0.000024103 -0.000009015 -0.000013735 0.000001835 -0.000076105 -0.000024337 0.000001544 -0.000030530 -0.000060294 0.000045087 -0.000005890 -0.000036678 -0.000022774 -0.000027500 -0.000047777 0.000000255 0.000084165 0.000066239 -0.000007313 0.000115162 -0.000129876 -0.000705328 -0.000041485 0.000095820 0.000003826 0.000003554 0.000030099 -0.000000307 -0.000006364 0.000013482 -0.000005113 0.000011212 -0.000008874 0.000001338 0.000026973 0.000010582 -0.000006390 -0.000060861 0.000033732 0.000002612 0.000049568 -0.000001901 0.000014479 244.02049999999986 AuxInfo=1/0/N:11,8,10,9,13,7,5,12,6,4,14,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:21BrOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s7;s8;s9;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000252733 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.02049999999986 0 1 AuxInfo=1/0/N:11,8,10,9,13,7,5,12,6,4,14,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:21BrOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s7;s8;s9;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18285.inp" -scrdir="/scratch/" chk=000252733-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 000252733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 12 12 12 12 12 12 12 12 12 12 12 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000703 0.000118 0.014017 0.003584 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.145218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.1476531330 155 359 155 48 48 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 21 21 21 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 0 244.02049999999986 AuxInfo=1/0/N:11,8,10,9,13,7,5,12,6,4,14,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:21BrOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s7;s8;s9;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.095405 0.000000 5.066647 2.308500 0.000000 4.260230 3.771597 3.033500 0.000000 4.780508 4.892409 4.475864 1.452823 0.000000 5.452939 2.408358 2.468428 1.452557 2.489753 0.000000 2.908840 4.426100 2.878393 1.436952 2.481743 2.547567 0.000000 6.211823 5.009671 5.233088 2.499146 1.431404 2.851960 3.795511 0.000000 4.222390 6.206477 5.429897 2.493854 1.433769 3.804100 2.842045 2.485959 0.000000 6.710035 2.696189 3.683304 2.475975 2.835270 1.408474 3.814366 2.438044 4.269024 0.000000 7.039531 4.115042 4.924408 2.874968 2.458275 2.469450 4.310708 1.396175 3.765325 1.421690 0.000000 1.963498 5.813117 4.204479 2.446623 2.817150 3.801057 1.392999 4.248535 2.421509 4.921017 5.109917 0.000000 2.919548 6.606397 5.342322 2.876217 2.465743 4.327414 2.474737 3.767582 1.394115 5.138225 4.923567 1.426014 0.000000 5.691752 1.409252 1.258202 2.568882 3.873276 1.488029 3.033447 4.338734 5.061508 2.488240 3.811889 4.425373 5.300983 0.000000 3.020516 4.081687 2.111263 2.185621 3.470180 2.783461 1.091391 4.678291 3.933424 4.180216 4.960789 2.170947 3.465342 2.687209 0.000000 6.799050 6.071935 6.315487 3.484752 2.182108 3.948408 4.662117 1.096472 2.698085 3.437468 2.168859 4.868394 4.088871 5.435165 5.622078 0.000000 5.078767 7.077004 6.477008 3.481483 2.184704 4.672420 3.937966 2.700291 1.095935 4.889699 4.092309 3.421637 2.159359 6.019203 5.029351 2.447328 0.000000 7.605445 2.264803 3.918041 3.459138 3.927837 2.155420 4.697206 3.426597 5.361592 1.092568 2.183550 5.896723 6.206348 2.660302 4.883097 4.339942 5.964789 0.000000 8.118002 4.709305 5.849840 3.969254 3.453687 3.451825 5.405101 2.168207 4.651843 2.181041 1.094393 6.177534 5.895273 4.669142 6.039115 2.508686 4.793125 2.508792 0.000000 3.009175 7.688715 6.332852 3.969057 3.462597 5.420458 3.455575 4.656250 2.172295 6.205569 5.897421 2.192592 1.093058 6.367763 4.356851 4.792772 2.505532 7.281134 6.818368 0.000000 7.387933 0.994546 2.343483 4.510586 5.739830 3.255767 4.931538 5.963814 6.993067 3.686873 5.107265 6.321286 7.255772 1.958405 4.383950 7.036916 7.914955 3.227092 5.696597 8.316773 0.000000 C11H7BrO2 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 0 244.02049999999986 AuxInfo=1/0/N:11,8,10,9,13,7,5,12,6,4,14,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:21BrOO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s5;s6;s8s10;s1s7;s9s12;s2s3s6;s7;s8;s9;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8605265 0.3035288 0.2243836 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= 4753 NPrTT= 24390 LenC2= 4509 LenP2D= 15878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 3.88D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -586.263759652828 -586.233330497256 0.030429155571 -586.383962337380 -0.150631840124 -586.365937737417 0.018024599963 -586.466747856412 -0.100810118995 -586.484608241017 -0.017860384605 -586.485287645363 -0.000679404345 -586.485638434581 -0.000350789218 -586.485650608497 -0.000012173916 -586.485652191262 -0.000001582764 -586.485652431486 -0.000000240224 -586.485652456384 -0.000000024898 -586.485652459032 -0.000000002648 -586.485652459367 -0.000000000335 -586.485652459400 -0.000000000033 -586.485652459407 -0.000000000007 -586.485652459 16 5.748015224713e+02 -2.908412483570e+03 9.739776555064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 939524096 MDV= 866341223 LenX= 866341223 LenY= 866316757 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994748. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 7.78D-15 1.52D-09 XBig12= 6.54D+02 1.47D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.78D-15 1.52D-09 XBig12= 1.67D+02 2.68D+00. 63 vectors produced by pass 2 Test12= 7.78D-15 1.52D-09 XBig12= 1.63D+00 2.97D-01. 63 vectors produced by pass 3 Test12= 7.78D-15 1.52D-09 XBig12= 2.08D-03 7.07D-03. 55 vectors produced by pass 4 Test12= 7.78D-15 1.52D-09 XBig12= 5.13D-07 8.42D-05. 14 vectors produced by pass 5 Test12= 7.78D-15 1.52D-09 XBig12= 4.80D-11 7.11D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.52D-09 XBig12= 4.85D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.616 -8.046 165.235 0.044 0.030 51.065 473.981 -31.132 360.062 0.152 0.127 74.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT966.400S 2018-02-15T19:00:58.000+01:00 -18.81420 -18.77231 -10.04634 -9.97143 -9.94630 -9.94479 -9.93959 -9.93343 -9.93113 -9.93112 -9.92981 -9.92766 -9.92003 -1.02150 -0.93925 -0.82190 -0.78539 -0.74695 -0.72852 -0.69161 -0.67549 -0.61228 -0.58605 -0.56617 -0.54342 -0.48818 -0.47553 -0.46151 -0.43867 -0.42597 -0.41412 -0.40709 -0.39574 -0.39455 -0.37264 -0.36798 -0.35353 -0.34519 -0.32425 -0.32415 -0.31785 -0.28450 -0.27951 -0.26643 -0.25606 -0.23747 -0.23449 -0.21515 -0.11261 -0.06337 -0.05768 -0.04863 -0.00443 0.03467 0.03570 0.04831 0.05805 0.05826 0.09394 0.10528 0.11433 0.12069 0.12763 0.14061 0.15716 0.16612 0.17736 0.18004 0.19935 0.21008 0.22049 0.23324 0.24511 0.25643 0.26068 0.27051 0.28652 0.29582 0.31750 0.32416 0.32783 0.33228 0.33476 0.34262 0.34721 0.35840 0.37066 0.37543 0.37690 0.37921 0.39380 0.39596 0.39835 0.41160 0.41416 0.41845 0.43624 0.44968 0.46526 0.46933 0.47457 0.49506 0.50150 0.51638 0.55520 0.55917 0.58418 0.59894 0.61365 0.62293 0.62580 0.65451 0.67281 0.70197 0.73032 0.75055 0.78318 0.78749 0.80155 0.82383 0.83575 0.88973 0.91462 0.94731 0.95628 0.96056 0.97660 1.01316 1.03969 1.08368 1.10833 1.12109 1.17816 1.19342 1.20307 1.30944 1.34566 1.40650 1.44392 1.60131 1.74633 7.61175 22.22880 22.44787 22.48820 22.54799 22.57587 22.59362 22.66488 22.68217 22.71055 22.74707 22.77212 41.45882 41.54654 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 Br O O C C C C C C C C C C C H H H H H H H 0.017390 -0.444999 -0.265701 0.210243 0.426504 0.105658 -0.278531 -0.430588 -0.425714 -0.326710 -0.236108 -0.243010 -0.214102 0.123816 0.322983 0.247466 0.245955 0.285608 0.237997 0.255380 0.386463 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 0.017390 -0.058536 -0.265701 0.210243 0.426504 0.105658 0.044453 -0.183123 -0.179759 -0.041102 0.001889 -0.243010 0.041278 0.123816 0.00000 -1.07999485e+00 1.07991630e+00 6.90292141e-04 2.27616039e+02 -8.04559596e+00 1.65235335e+02 4.41891846e-02 3.04045150e-02 5.10650515e+01 -8.5354 -5.6819 -0.0004 -0.0003 0.0005 3.4330 42.8616 70.0178 114.0263 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 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 42.8590 70.0152 114.0235 131.3191 191.4455 241.3876 259.6238 267.9369 344.4691 386.1658 402.2886 470.5222 490.3130 515.8324 552.9691 581.0415 584.0351 608.5873 638.8477 693.3312 729.3949 763.4866 799.9305 814.2766 834.2942 855.4191 944.2192 951.2414 957.5312 974.2947 1002.0207 1061.6510 1068.8341 1088.1176 1155.1670 1173.3623 1200.7478 1237.6278 1269.3542 1308.5944 1338.0309 1395.0235 1413.3564 1431.6215 1441.2742 1501.5021 1575.8280 1581.6650 1613.1867 1634.8565 3129.7277 3136.3255 3158.6590 3175.8504 3184.4703 3185.4889 3531.7607 12.7908 5.6453 13.3809 5.4226 3.9012 10.6273 8.1648 5.1761 7.3441 7.4670 3.3254 5.2920 2.8661 3.6688 6.4915 6.7715 1.3662 5.6185 2.9345 5.6385 5.3584 1.7607 1.5850 6.3871 5.5149 1.8761 1.4061 1.3611 7.0338 1.3984 1.3954 2.2872 3.1034 2.1179 1.3015 1.3523 1.5208 1.8563 1.5782 1.9537 3.0092 4.3857 6.1965 2.1318 2.9505 4.5785 6.7938 6.1230 6.7483 7.9168 1.0886 1.0895 1.0942 1.0962 1.0930 1.0952 1.0642 0.0138 0.0163 0.1025 0.0551 0.0842 0.3648 0.3243 0.2189 0.5134 0.6561 0.3171 0.6903 0.4060 0.5752 1.1695 1.3469 0.2746 1.2261 0.7056 1.5970 1.6796 0.6047 0.5976 2.4952 2.2617 0.8088 0.7386 0.7256 3.7997 0.7821 0.8255 1.5189 2.0889 1.4775 1.0232 1.0969 1.2919 1.6752 1.4982 1.9712 3.1742 5.0287 7.2929 2.5743 3.6111 6.0817 9.9399 9.0250 10.3470 12.4668 6.2828 6.3140 6.4322 6.5141 6.5303 6.5480 7.8205 1.0833 0.0069 0.2817 1.5147 0.5203 2.0175 2.9324 1.2180 6.3171 0.8997 9.4700 7.1071 0.7581 0.3912 15.4453 36.8348 154.5578 26.4223 14.4238 6.5517 26.1913 20.8197 8.6609 49.7327 10.0385 69.2749 18.0773 0.0294 84.8992 2.1157 2.9308 237.4926 164.1299 32.1953 29.2165 21.5685 21.1101 4.1930 12.4387 77.3573 8.4666 6.5337 7.1911 31.5124 14.8050 64.3835 45.3304 68.9664 41.7789 186.9225 2.7094 7.0442 19.3756 5.5602 20.9289 6.3979 58.6343 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.57 0.00 0.00 -0.64 0.00 0.00 -0.08 0.00 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