Gaussian 09 GINC-KIMIK2035 CBGUSER 000138499 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.00029999999992 0 1 AuxInfo=1/0/N:4,5,9,7,10,6,2,3,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21BrCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31207.inp" -scrdir="/scratch/" chk=000138499.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 8 3 4 5 11 6 7 12 13 14 15 16 17 8 18 9 19 10 10 20 21 1.89 1.4915 1.5415 1.5415 1.0988 1.3948 1.395 1.0954 1.0954 1.0956 1.0957 1.0953 1.0954 1.3949 1.0873 1.3947 1.0867 1.395 1.3949 1.086 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 2 2 2 12 12 13 2 2 2 15 15 16 3 3 8 3 3 9 1 1 6 7 7 10 8 8 9 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 8 18 18 9 19 19 6 10 10 10 20 20 9 21 21 112.6585 112.6705 108.6963 109.8846 106.2621 106.2554 120.0311 119.9659 120.003 111.8951 110.5184 110.7758 107.7456 107.8466 107.9055 110.7775 110.5162 111.9044 107.8969 107.842 107.7494 119.9939 120.3054 119.7007 120.0044 120.9694 119.0261 120.0212 119.9796 119.9993 119.9957 120.0034 120.0009 120.0037 120.9288 119.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 2 2 7 7 2 2 6 6 3 3 18 18 3 3 19 19 1 1 6 6 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 7 6 7 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 1 10 1 10 10 20 10 20 9 21 9 21 8 21 8 21 62.5926 -117.4844 -62.4238 117.4992 -179.9151 0.008 -65.4117 174.5124 54.9686 61.1109 -58.965 -178.5088 175.6666 55.5908 -63.953 -54.9546 -174.4873 65.4273 178.5296 58.9969 -61.0885 63.9695 -55.5631 -175.6486 179.9231 -0.0633 0.0 -179.9864 -179.9231 0.0611 0.0 179.9842 -179.9928 -0.0047 -0.0063 179.9817 0.0047 179.9953 -179.9798 0.0108 179.9975 -0.0119 0.0095 -179.9999 -0.0095 179.9998 180.0 0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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= 3321 NPrTT= 16338 LenC2= 3251 LenP2D= 11723. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 7.89D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00243 0.00878 0.01632 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.03912 0.04669 0.05390 0.05395 0.05481 0.05492 0.05790 0.14590 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16192 0.16811 0.16855 0.18470 0.21470 0.22057 0.23716 0.25000 0.25134 0.28390 0.28520 0.33373 0.33862 0.34169 0.34185 0.34200 0.34201 0.34211 0.34488 0.35154 0.35176 0.35262 0.35619 0.42153 0.42466 0.45660 0.46478 0.46605 0.49028 RFO step: Lambda=-2.03523657D-05. 1 2 3 0.00249415 0.00000608 0.00000000 0.00000787 0.00000651 0.00000651 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.71704 2.89044 2.93489 2.93487 2.09591 2.68467 2.67986 2.09052 2.08988 2.08864 2.08864 2.08988 2.09052 2.66137 2.07044 2.67292 2.07251 2.66666 2.67059 2.07038 2.06816 1.94885 1.94892 1.87478 1.93244 1.87750 1.87751 2.10255 2.11207 2.06856 1.94055 1.92580 1.94228 1.88079 1.88151 1.89081 1.94229 1.92576 1.94059 1.89081 1.88152 1.88077 2.09320 2.09866 2.09133 2.10981 2.08386 2.08952 2.07821 2.07835 2.12662 2.10505 2.09810 2.08003 2.06313 2.11040 2.10965 1.08752 -2.05396 -1.08662 2.05509 -3.14117 0.00054 -1.10839 3.08893 0.98935 1.07494 -1.01093 -3.11051 3.12194 1.03607 -1.06351 -0.98918 -3.08873 1.10861 3.11072 1.01117 -1.07468 1.06372 -1.03583 -3.12168 -3.14152 0.00004 -0.00004 3.14152 3.14152 -0.00004 0.00004 -3.14151 -3.14159 0.00001 0.00004 -3.14155 -0.00001 3.14158 3.14155 -0.00005 -3.14156 0.00003 0.00003 -3.14156 -0.00002 3.14157 3.14157 -0.00003 0.00080 0.00081 -0.00035 -0.00035 -0.00030 0.00018 -0.00063 -0.00027 -0.00015 -0.00030 -0.00030 -0.00015 -0.00027 -0.00127 -0.00049 -0.00084 -0.00013 -0.00074 -0.00001 -0.00009 -0.00049 -0.00009 -0.00008 -0.00003 0.00027 -0.00004 -0.00004 0.00023 -0.00015 -0.00008 -0.00014 0.00023 -0.00004 -0.00006 0.00005 -0.00005 -0.00004 0.00023 -0.00014 -0.00005 0.00006 -0.00006 -0.00061 0.00035 0.00026 0.00028 -0.00023 -0.00005 -0.00054 -0.00054 0.00108 0.00001 -0.00011 0.00010 -0.00067 0.00015 0.00052 0.00011 0.00011 -0.00011 -0.00011 0.00000 0.00000 -0.00003 -0.00002 -0.00008 -0.00001 0.00001 -0.00006 0.00007 0.00008 0.00002 0.00008 0.00002 0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00008 -0.00007 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 0.00185 0.00062 -0.00082 -0.00081 0.00030 0.00032 0.00007 0.00037 0.00030 0.00004 0.00004 0.00031 0.00037 -0.00197 0.00023 -0.00087 0.00037 -0.00068 0.00007 0.00023 -0.00023 -0.00198 -0.00198 -0.00226 0.00083 0.00287 0.00289 -0.00040 0.00039 0.00000 -0.00085 -0.00046 -0.00009 0.00024 0.00034 0.00090 -0.00009 -0.00045 -0.00086 0.00090 0.00034 0.00023 -0.00228 0.00120 0.00108 0.00061 -0.00104 0.00043 -0.00219 -0.00170 0.00389 0.00038 -0.00005 -0.00033 -0.00261 0.00041 0.00219 -0.00106 -0.00095 0.00090 0.00100 -0.00009 0.00002 0.00680 0.00735 0.00659 0.00335 0.00390 0.00313 0.00889 0.00944 0.00868 -0.00662 -0.00739 -0.00683 -0.00317 -0.00394 -0.00338 -0.00870 -0.00948 -0.00891 0.00011 0.00010 0.00000 -0.00001 -0.00011 -0.00009 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00523 0.00321 -0.00074 -0.00074 -0.00113 0.00070 -0.00131 -0.00103 -0.00055 -0.00095 -0.00095 -0.00056 -0.00103 -0.00169 -0.00173 -0.00126 -0.00055 -0.00118 0.00024 -0.00029 -0.00143 0.00127 0.00128 -0.00100 0.00235 -0.00215 -0.00215 0.00143 -0.00088 -0.00055 -0.00088 0.00228 -0.00008 -0.00069 -0.00029 -0.00041 -0.00008 0.00230 -0.00091 -0.00041 -0.00029 -0.00068 -0.00165 0.00109 0.00056 0.00131 -0.00098 -0.00033 -0.00132 -0.00167 0.00299 -0.00006 -0.00079 0.00085 -0.00205 0.00008 0.00197 0.00263 0.00247 -0.00238 -0.00254 0.00012 -0.00004 -0.00883 -0.00890 -0.00985 -0.00446 -0.00453 -0.00548 -0.00701 -0.00708 -0.00803 0.00970 0.00873 0.00866 0.00534 0.00437 0.00430 0.00789 0.00692 0.00685 -0.00011 -0.00004 0.00005 0.00012 0.00010 0.00005 -0.00006 -0.00011 0.00002 -0.00001 -0.00005 -0.00008 0.00003 0.00000 0.00008 0.00006 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00708 0.00383 -0.00156 -0.00155 -0.00083 0.00101 -0.00124 -0.00066 -0.00025 -0.00091 -0.00091 -0.00025 -0.00066 -0.00366 -0.00151 -0.00213 -0.00018 -0.00186 0.00031 -0.00006 -0.00166 -0.00071 -0.00071 -0.00325 0.00314 0.00070 0.00071 0.00103 -0.00048 -0.00055 -0.00173 0.00182 -0.00017 -0.00045 0.00004 0.00048 -0.00018 0.00186 -0.00177 0.00049 0.00005 -0.00045 -0.00393 0.00229 0.00164 0.00191 -0.00201 0.00010 -0.00352 -0.00338 0.00690 0.00032 -0.00084 0.00052 -0.00465 0.00049 0.00416 0.00157 0.00152 -0.00149 -0.00154 0.00004 -0.00002 -0.00203 -0.00155 -0.00326 -0.00112 -0.00064 -0.00235 0.00188 0.00237 0.00065 0.00308 0.00134 0.00184 0.00217 0.00043 0.00093 -0.00082 -0.00257 -0.00207 -0.00001 0.00006 0.00005 0.00011 0.00000 -0.00005 -0.00006 -0.00010 0.00001 0.00000 -0.00005 -0.00006 0.00002 0.00000 0.00006 0.00005 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00005 0.00002 3.72412 2.89427 2.93333 2.93332 2.09508 2.68569 2.67862 2.08986 2.08963 2.08773 2.08773 2.08963 2.08986 2.65771 2.06894 2.67079 2.07233 2.66481 2.67090 2.07032 2.06650 1.94814 1.94821 1.87153 1.93558 1.87820 1.87822 2.10358 2.11159 2.06801 1.93882 1.92762 1.94211 1.88034 1.88156 1.89130 1.94212 1.92762 1.93882 1.89130 1.88157 1.88032 2.08927 2.10095 2.09297 2.11172 2.08185 2.08962 2.07469 2.07498 2.13352 2.10537 2.09726 2.08055 2.05848 2.11089 2.11381 1.08909 -2.05243 -1.08811 2.05355 -3.14113 0.00053 -1.11042 3.08738 0.98609 1.07382 -1.01156 -3.11286 3.12382 1.03844 -1.06285 -0.98609 -3.08739 1.11045 3.11290 1.01160 -1.07375 1.06290 -1.03840 -3.12375 -3.14153 0.00009 0.00001 -3.14156 3.14152 -0.00008 -0.00001 3.14157 -3.14158 0.00001 -0.00001 3.14157 0.00001 3.14158 -3.14158 0.00000 3.14157 0.00001 -0.00001 -3.14157 0.00001 3.14157 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001267 0.000300 0.008207 0.002493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.390113e-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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 8 3 4 5 11 6 7 12 13 14 15 16 17 8 18 9 19 10 10 20 21 1.967 1.5296 1.5531 1.5531 1.1091 1.4207 1.4181 1.1063 1.1059 1.1053 1.1053 1.1059 1.1063 1.4083 1.0956 1.4144 1.0967 1.4111 1.4132 1.0956 1.0944 -DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005 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 3 3 3 4 4 5 2 2 6 2 2 2 12 12 13 2 2 2 15 15 16 3 3 8 3 3 9 1 1 6 7 7 10 8 8 9 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 8 18 18 9 19 19 6 10 10 10 20 20 9 21 21 111.6611 111.6648 107.4167 110.7208 107.573 107.5733 120.467 121.013 118.52 111.1852 110.3402 111.2847 107.7611 107.8028 108.3357 111.2851 110.3382 111.1877 108.3353 107.8031 107.7601 119.9314 120.2441 119.8245 120.883 119.3964 119.7207 119.0727 119.0809 121.8464 120.6105 120.2124 119.177 118.2087 120.9172 120.8741 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0005 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 4 4 5 5 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 2 2 7 7 2 2 6 6 3 3 18 18 3 3 19 19 1 1 6 6 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 7 6 7 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 1 10 1 10 10 20 10 20 9 21 9 21 8 21 8 62.3104 -117.683 -62.2589 117.7478 -179.9755 0.0312 -63.506 176.9829 56.6858 61.5893 -57.9219 -178.2189 178.8738 59.3627 -60.9344 -56.6756 -176.9712 63.5185 178.2312 57.9357 -61.5746 60.9469 -59.3487 -178.859 -179.9958 0.0022 -0.0023 -180.0043 179.9959 -0.002 0.0025 180.0045 -179.9999 0.0003 0.0021 180.0024 -0.0006 179.9994 -180.0027 -0.0027 180.0017 0.0019 0.0015 -179.9983 -0.0014 179.9984 -180.0013 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 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-0.46196 0.00074 -1.15967 -0.04236 -2.30855 -0.86709 0.72702 -0.00878 -0.16450 -0.22983 -0.00255 0.17345 0.00247 -1.44757 -0.49722 -1.03936 0.00569 0.00175 -1.61568 -0.11499 0.08755 2.91181 1.47554 1.57586 0.68218 0.95745 -0.37760 -0.28873 0.30181 -0.05074 0.47141 -1.11552 0.01077 -0.61337 -1.14414 -0.89744 -0.40265 1.14781 0.01953 -0.00123 -1.21187 -1.20116 0.03012 3.67219 0.49434 1.13213 2.08050 -0.97329 -0.10147 0.14637 0.04016 -0.08322 -0.00011 0.01507 -0.02689 0.08437 -0.06024 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.21197 0.79429 1.20516 1.11768 1.35679 0.38415 0.31238 0.54802 0.02415 0.01580 0.02047 1.17426 0.81407 0.72372 0.59488 0.87310 0.91341 0.86126 0.09117 0.16330 0.03749 1.17437 0.81391 0.76271 0.34399 0.92273 0.92739 0.75647 -0.17294 -0.32563 0.20009 1.17424 0.81431 0.72768 0.68326 0.91984 0.90986 0.88585 0.21184 0.20778 0.16365 1.17424 0.81431 0.72767 0.68329 0.91996 0.90972 0.88589 0.21185 0.20756 0.16380 1.17431 0.81392 0.75084 0.52394 0.91028 0.95271 0.78582 -0.01093 0.21669 0.22031 1.17435 0.81402 0.75226 0.53860 0.93278 0.93347 0.77174 0.15471 0.15894 0.24927 1.17443 0.81394 0.74507 0.68268 0.89388 0.85508 0.82365 0.00935 -0.02572 0.28066 1.17438 0.81410 0.75758 0.50022 0.92813 0.94072 0.75537 -0.02461 0.12577 0.24061 1.17435 0.81407 0.75431 0.51167 0.95338 0.90264 0.77984 0.16354 -0.07083 0.22260 0.52214 0.26452 0.51549 0.26944 0.51496 0.26771 0.51460 0.25546 0.51457 0.25549 0.51500 0.26763 0.51548 0.26950 0.51740 0.22764 0.52029 0.23313 0.51971 0.24312 0.51683 0.23378 1.7899 -1.4177 -0.0020 2.2833 -67.6015 -66.1749 -73.2428 3.4636 0.0004 0.0042 1.4048 2.8315 -4.2364 3.4636 0.0004 0.0042 59.6451 -69.3330 -0.0150 16.2496 -30.4390 -0.0235 21.8938 -19.4502 -0.0085 -0.0043 -1867.1659 -759.9501 -256.0704 147.2189 0.0005 131.6448 0.0201 0.0245 -0.0410 -436.7271 -378.2083 -189.5823 0.0001 0.0249 42.1065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:4,5,9,7,10,6,2,3,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21BrCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474648 0.000000 4.260008 1.529556 0.000000 5.811457 1.553078 2.550544 0.000000 5.810996 1.553067 2.550591 2.555562 0.000000 2.923104 2.561530 1.420668 3.148086 3.147707 0.000000 4.767549 2.566277 1.418120 3.635832 3.636359 2.439927 0.000000 1.966973 3.853511 2.449150 4.453158 4.452974 1.408337 2.800596 0.000000 4.242619 3.869438 2.463918 4.819048 4.819516 2.822667 1.414449 2.423586 0.000000 2.925489 4.391512 2.861958 5.169553 5.169717 2.464133 2.456326 1.411137 1.413214 0.000000 6.360766 1.109109 2.141312 2.163864 2.163859 3.446313 2.596953 4.590463 4.009595 4.841835 0.000000 5.234379 2.208539 2.848513 1.106257 2.830203 2.915070 4.125202 4.202029 5.120744 5.168903 3.097825 0.000000 6.838562 2.197529 3.507206 1.105916 2.787568 4.176524 4.525763 5.520165 5.797479 6.232255 2.497870 1.786970 0.000000 5.968048 2.209043 2.796065 1.105258 3.525647 3.447250 3.575543 4.552699 4.660823 5.087330 2.522062 1.786913 1.792677 0.000000 5.967082 2.209039 2.796056 3.525655 1.105259 3.446502 3.576414 4.552222 4.661568 5.087479 2.522147 3.852212 3.801473 4.385971 0.000000 6.838255 2.197496 3.507219 2.787645 1.105918 4.176287 4.526106 5.520050 5.797804 6.232375 2.497745 3.161911 2.562137 3.801460 1.792675 0.000000 5.234037 2.208561 2.848711 2.830118 1.106257 2.914826 4.125854 4.202033 5.121405 5.169293 3.097840 2.655386 3.161603 3.852205 1.786917 1.786961 0.000000 3.008862 2.773115 2.187854 3.023721 3.022924 1.095631 3.439145 2.172244 3.918172 3.449265 3.830458 2.446892 3.950511 3.529969 3.528633 3.950011 2.446006 0.000000 5.864267 2.767436 2.177313 3.866575 3.867386 3.434919 1.096724 3.897305 2.177524 3.445856 2.332172 4.592473 4.572010 3.739849 3.741304 4.572569 4.593320 4.349163 0.000000 5.095061 4.746869 3.455142 5.717177 5.717811 3.918266 2.181883 3.416926 1.095599 2.169596 4.690770 6.115263 6.647006 5.462420 5.463494 6.647460 6.116081 5.013758 2.509494 0.000000 3.031573 5.485923 3.956374 6.227264 6.227432 3.455279 3.451757 2.185424 2.186843 1.094425 5.915732 6.175999 7.301610 6.092316 6.092465 7.301738 6.176401 4.350087 4.353702 2.508995 0.000000 1.5659779 0.4777299 0.3982121 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= 123 123 123 123 123 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 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= 3321 NPrTT= 16338 LenC2= 3251 LenP2D= 11682. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 8.91D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 123 123 123 123 123 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -362.218435719646 -362.285428369417 -0.066992649771 -362.434963841204 -0.149535471787 -362.432750733394 0.002213107810 -362.439696950183 -0.006946216789 -362.439860710391 -0.000163760208 -362.439868985497 -0.000008275107 -362.439870834663 -0.000001849165 -362.439870910729 -0.000000076066 -362.439870926634 -0.000000015905 -362.439870927402 -0.000000000768 -362.439870927437 -0.000000000035 -362.439870927446 -0.000000000009 -362.439870927 13 3.521668975481e+02 -1.784438915591e+03 5.953028502900e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30140474. IVT= 65455 IEndB= 65455 NGot= 939524096 MDV= 910376891 LenX= 910376891 LenY= 910361321 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.04187329e-01 -5.57746543e-01 -7.99280996e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017387655 0.021185816 0.000005586 0.021401002 0.005786680 0.000037742 0.008453192 -0.001924401 -0.000104639 -0.001110779 -0.001830955 0.002207322 -0.001217593 -0.001846796 -0.002254489 -0.004308767 0.013209033 0.000028651 -0.000557661 -0.010585328 0.000006207 0.011030802 -0.011275808 0.000003653 -0.001542996 -0.007212927 0.000002925 -0.018019726 -0.005078742 0.000012969 0.000691258 -0.006833777 0.000000375 -0.002893160 0.006100595 -0.000069246 0.006516859 0.000808453 -0.000398889 -0.001812200 -0.002394018 0.005697889 -0.001823722 -0.002368706 -0.005667058 0.006589846 0.000816740 0.000399879 -0.002880563 0.006086053 0.000099332 0.002176296 0.004904460 0.000001765 0.006058590 -0.003214769 0.000000519 -0.003532599 -0.005317783 -0.000002957 -0.005830423 0.000986182 -0.000007537 0.021401002 0.006614254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.445806426307 -362.446188318447 -0.000381892140 -362.446164513851 0.000023804596 -362.446194099221 -0.000029585370 -362.446195147628 -0.000001048407 -362.446195178087 -0.000000030460 -362.446195180844 -0.000000002757 -362.446195180973 -0.000000000129 -362.446195180990 -0.000000000017 -362.446195180981 0.000000000009 -362.446195181 10 3.515887982243e+02 -1.769806798483e+03 5.883206642976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30139283. IVT= 65455 IEndB= 65455 NGot= 939524096 MDV= 910376891 LenX= 910376891 LenY= 910361321 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= 7626 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 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 -9.962614 -9.924015 -9.919211 -9.918406 -9.916916 -9.916436 -9.912331 -9.888982 -9.888970 -0.800107 -0.753271 -0.726624 -0.675700 -0.664934 -0.618458 -0.570853 -0.546188 -0.511085 -0.465108 -0.430317 -0.409378 -0.395520 -0.385245 -0.376303 -0.373135 -0.345584 -0.345232 -0.334458 -0.318232 -0.304230 -0.294293 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1.448992 1.349837 1.030886 1.222651 1.241100 1.154580 1.079310 1.133995 1.003917 1.238375 0.974952 0.975366 1.234489 1.168978 1.305093 1.270485 0.869906 0.764253 1.190794 1.073325 1.394952 1.455629 1.428012 0.335072 0.308499 0.390529 1.579558 1.002935 1.116615 0.949091 1.137818 1.221837 1.039243 1.161232 0.863642 1.182935 1.026046 1.306740 1.073456 1.100907 1.212314 1.292240 1.136971 1.122616 1.252398 1.494488 1.345530 1.071079 1.432053 1.377586 1.430456 1.023903 1.298611 1.528150 1.425173 2.086705 2.197982 2.107073 1.614762 2.039933 1.998949 1.849505 2.601346 1.780592 1.268598 2.009088 1.552082 1.458777 1.728751 1.674260 2.168468 3.232828 1.970590 2.312643 2.063441 2.001086 2.492624 2.151157 2.957819 2.943687 2.991832 2.902032 3.177130 3.000430 2.984238 2.718734 2.671444 2.898230 2.558489 2.565230 2.671540 2.658350 2.529734 2.697351 2.668377 2.804655 2.934403 3.392955 57.405702 57.406698 57.404118 57.401407 57.397233 57.394097 57.380151 57.398148 57.381838 3.515887982243D+02 PT336.100S 2017-07-12T14:25:16.000+02:00 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 C C C C C C C C C H H H H H H H H H H H 0.009127 -0.246663 0.596913 -0.698311 -0.698291 -0.337883 -0.480133 -0.253036 -0.212277 -0.205552 0.213345 0.215068 0.217334 0.229944 0.229935 0.217368 0.215016 0.254956 0.246576 0.237175 0.249390 0.00000 -9.91644 -9.91233 -9.88898 -9.88897 -0.80011 -0.75327 -0.72662 -0.67570 -0.66493 -0.61846 -0.57085 -0.54619 -0.51108 -0.46511 -0.43032 -0.40938 -0.39552 -0.38524 -0.37630 -0.37314 -0.34558 -0.34523 -0.33446 -0.31823 -0.30423 -0.29429 -0.28964 -0.27292 -0.25228 -0.22982 -0.21719 -0.04910 -0.04525 -0.04447 0.04246 0.05132 0.05788 0.08741 0.08861 0.10574 0.10920 0.11036 0.13002 0.13429 0.14458 0.15092 0.16364 0.18411 0.18578 0.18940 0.19969 0.20619 0.21422 0.22633 0.24598 0.25510 0.27847 0.28518 0.29067 0.30365 0.31119 0.31358 0.32839 0.34715 0.35912 0.36592 0.37383 0.38611 0.39313 0.39412 0.41895 0.41996 0.42702 0.43393 0.44804 0.45038 0.47240 0.47794 0.50316 0.53080 0.53320 0.56013 0.60729 0.62989 0.63674 0.64587 0.70529 0.74726 0.80162 0.86722 0.91602 0.92575 0.94210 0.94664 1.01198 1.01959 1.06266 1.07876 1.10126 1.10411 1.12335 1.13924 1.18202 1.22659 1.23447 1.29233 1.35276 1.46214 7.57043 22.29713 22.51865 22.53229 22.58458 22.61858 22.64825 22.67506 22.68952 22.77347 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 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 -9.96261 -9.92402 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0.01801 -0.00056 -0.25753 -0.38417 -0.00208 0.35868 0.10676 0.28759 0.10245 -0.28264 0.13885 0.00176 0.99460 -0.00240 -0.15645 0.09918 -0.00076 -0.31171 -0.85045 -1.12336 -0.00049 0.00027 -0.40630 -0.25191 0.00021 -0.35026 -0.00056 -1.07872 -2.16699 -0.00138 -0.50266 0.49317 0.37275 0.00060 0.33651 -0.00462 0.01085 -1.19797 0.43822 0.00233 -1.05442 0.00137 0.00150 -1.50286 -0.00036 0.47585 2.34040 1.97818 -0.21270 2.19670 0.73249 -0.49083 -0.49292 0.41431 -0.17081 0.45075 -1.09694 0.00627 -0.81997 -1.03059 -0.85080 -0.24286 1.03285 0.00920 0.00147 -1.17151 -1.17754 0.03055 3.56291 0.52556 1.24246 -2.11865 -0.91706 -0.10652 -0.14805 0.00602 -0.08249 -0.00005 0.03606 -0.02834 0.06048 -0.07577 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.21391 0.78504 1.20050 1.10575 1.35567 0.40198 0.32558 0.56058 0.02411 0.01588 0.02224 1.17432 0.81410 0.72231 0.61255 0.85442 0.90755 0.85617 0.09410 0.16045 0.03825 1.17445 0.81395 0.76085 0.38936 0.90653 0.91261 0.74643 -0.15812 -0.30873 0.20466 1.17427 0.81433 0.72635 0.69253 0.91501 0.90341 0.87957 0.21118 0.20689 0.16372 1.17427 0.81433 0.72635 0.69255 0.91503 0.90330 0.87967 0.21123 0.20667 0.16390 1.17435 0.81397 0.75091 0.54379 0.89937 0.94603 0.78000 -0.01084 0.20682 0.22910 1.17439 0.81407 0.75160 0.55834 0.92196 0.92391 0.76649 0.14386 0.15019 0.25495 1.17455 0.81394 0.74813 0.68267 0.87466 0.82733 0.81667 0.01057 -0.00685 0.27336 1.17442 0.81414 0.75738 0.51433 0.91654 0.93256 0.75230 -0.02347 0.12230 0.24544 1.17439 0.81411 0.75463 0.53269 0.94858 0.89139 0.77459 0.15693 -0.05876 0.22860 0.51734 0.27304 0.51114 0.27534 0.51067 0.27481 0.51050 0.26106 0.51050 0.26106 0.51067 0.27481 0.51114 0.27536 0.51288 0.23641 0.51558 0.24691 0.51500 0.25294 0.51217 0.23725 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 C C C C C C C C C H H H H H H H H H H H -0.011250 -0.234211 0.558008 -0.687275 -0.687305 -0.333503 -0.459758 -0.215034 -0.205942 -0.217153 0.209614 0.213521 0.214520 0.228439 0.228448 0.214522 0.213498 0.250716 0.237517 0.232053 0.250573 0.00000 7.88016640e-01 -6.25316162e-01 -5.18731108e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0029 -1.5894 -0.0013 2.5569 -67.8229 -66.5641 -73.6271 4.1776 0.0001 0.0023 1.5151 2.7739 -4.2890 4.1776 0.0001 0.0023 63.4768 -71.9565 -0.0466 17.9225 -32.6207 -0.0198 23.7332 -20.0226 -0.0176 0.0008 -1936.2266 -791.4173 -260.5600 163.3792 0.2911 141.4973 -0.1166 0.3248 -0.1879 -454.1075 -391.7719 -196.7172 -0.0434 0.0987 45.3592 0 -362.4461952 5.663E-9 6.288E-4 1.1264477,2.0623365,-3.1887842,3.10592,0.0000606,0.0017184 C01 [X(C9H11Br1)] 0.7880166 -0.6253162 -0.0005187 @ -0.000498057 0.000619663 0.000000384 0.001184981 0.000673936 0.000000474 -0.000958293 -0.001060867 0.000004846 -0.000065607 -0.000355901 0.000059118 -0.000060095 -0.000357430 -0.000062760 -0.001122356 0.001452702 0.000002536 -0.000736671 0.000433899 0.000001201 0.002472416 -0.002368289 -0.000002630 0.001024211 0.000278058 -0.000000168 -0.001341697 0.000510138 -0.000000040 -0.000260197 0.000209050 0.000000242 0.000098727 -0.000245562 -0.000085254 -0.000155124 0.000078730 0.000102733 0.000057844 0.000146255 -0.000260862 0.000058492 0.000145423 0.000261740 -0.000156893 0.000080608 -0.000103705 0.000096987 -0.000244799 0.000086603 -0.000208487 -0.000447997 -0.000002627 -0.000017857 0.000156114 -0.000002340 0.000125769 0.000042906 -0.000000205 0.000461908 0.000253365 0.000000714 188.00029999999992 AuxInfo=1/0/N:4,5,9,7,10,6,2,3,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21BrCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000138499 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.00029999999992 0 1 AuxInfo=1/0/N:4,5,9,7,10,6,2,3,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21BrCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31541.inp" -scrdir="/scratch/" chk=000138499-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 000138499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.002442 0.000641 0.008056 0.003307 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.393605e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.4511352300 123 279 123 36 36 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 0 188.00029999999992 AuxInfo=1/0/N:4,5,9,7,10,6,2,3,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21BrCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474648 0.000000 4.260007 1.529556 0.000000 5.811457 1.553079 2.550545 0.000000 5.810996 1.553068 2.550592 2.555562 0.000000 2.923104 2.561530 1.420668 3.148087 3.147708 0.000000 4.767548 2.566277 1.418120 3.635832 3.636359 2.439926 0.000000 1.966972 3.853511 2.449151 4.453159 4.452974 1.408337 2.800596 0.000000 4.242619 3.869437 2.463917 4.819048 4.819517 2.822667 1.414448 2.423587 0.000000 2.925488 4.391512 2.861958 5.169553 5.169718 2.464132 2.456326 1.411136 1.413215 0.000000 6.360766 1.109108 2.141313 2.163864 2.163859 3.446312 2.596953 4.590463 4.009595 4.841835 0.000000 5.234378 2.208540 2.848515 1.106258 2.830203 2.915071 4.125203 4.202030 5.120744 5.168904 3.097826 0.000000 6.838562 2.197529 3.507206 1.105915 2.787568 4.176524 4.525763 5.520165 5.797479 6.232255 2.497870 1.786970 0.000000 5.968047 2.209043 2.796065 1.105257 3.525647 3.447250 3.575543 4.552699 4.660823 5.087331 2.522062 1.786913 1.792676 0.000000 5.967081 2.209039 2.796056 3.525655 1.105258 3.446501 3.576414 4.552222 4.661568 5.087479 2.522147 3.852212 3.801472 4.385970 0.000000 6.838255 2.197497 3.507220 2.787646 1.105918 4.176288 4.526106 5.520051 5.797804 6.232376 2.497745 3.161912 2.562137 3.801459 1.792675 0.000000 5.234037 2.208561 2.848711 2.830118 1.106257 2.914827 4.125854 4.202034 5.121406 5.169294 3.097840 2.655387 3.161603 3.852205 1.786917 1.786961 0.000000 3.008863 2.773115 2.187854 3.023721 3.022924 1.095632 3.439145 2.172245 3.918172 3.449265 3.830457 2.446892 3.950510 3.529968 3.528632 3.950011 2.446005 0.000000 5.864267 2.767436 2.177312 3.866574 3.867387 3.434918 1.096725 3.897306 2.177524 3.445857 2.332171 4.592473 4.572009 3.739848 3.741304 4.572569 4.593320 4.349162 0.000000 5.095061 4.746868 3.455142 5.717177 5.717812 3.918266 2.181883 3.416927 1.095599 2.169597 4.690769 6.115263 6.647006 5.462420 5.463494 6.647461 6.116082 5.013758 2.509494 0.000000 3.031573 5.485923 3.956373 6.227265 6.227432 3.455278 3.451756 2.185424 2.186843 1.094424 5.915731 6.175999 7.301610 6.092315 6.092464 7.301738 6.176401 4.350087 4.353702 2.508995 0.000000 C9H11Br 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 0 188.00029999999992 AuxInfo=1/0/N:4,5,9,7,10,6,2,3,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21BrCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s1s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5659778 0.4777300 0.3982122 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= 3321 NPrTT= 16338 LenC2= 3251 LenP2D= 11682. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 8.91D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 123 123 123 123 123 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -362.244960370385 -362.304279721623 -0.059319351238 -362.442291322717 -0.138011601094 -362.439033350111 0.003257972606 -362.445940842806 -0.006907492695 -362.446169314185 -0.000228471380 -362.446176910693 -0.000007596508 -362.446178608180 -0.000001697487 -362.446178733755 -0.000000125575 -362.446178745108 -0.000000011352 -362.446178746995 -0.000000001887 -362.446178747038 -0.000000000044 -362.446178747049 -0.000000000010 -362.446178747 13 3.515889113186e+02 -1.769807003327e+03 5.883207780310e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30139487. IVT= 65659 IEndB= 65659 NGot= 939524096 MDV= 910376687 LenX= 910376687 LenY= 910361117 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= 7626 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= 939523759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30136306. 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= 7626 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. 65 vectors produced by pass 0 Test12= 4.75D-15 1.52D-09 XBig12= 2.46D+02 8.12D+00. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.75D-15 1.52D-09 XBig12= 4.89D+01 1.43D+00. 63 vectors produced by pass 2 Test12= 4.75D-15 1.52D-09 XBig12= 4.10D-01 1.29D-01. 63 vectors produced by pass 3 Test12= 4.75D-15 1.52D-09 XBig12= 2.00D-04 2.53D-03. 36 vectors produced by pass 4 Test12= 4.75D-15 1.52D-09 XBig12= 2.37D-08 4.32D-05. 5 vectors produced by pass 5 Test12= 4.75D-15 1.52D-09 XBig12= 2.31D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 4.75D-15 1.52D-09 XBig12= 6.99D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.813 -5.485 116.996 0.002 -0.002 62.457 257.650 -21.295 222.306 0.010 -0.007 89.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.600S 2017-07-12T14:28:27.000+02:00 -9.96261 -9.92400 -9.91921 -9.91840 -9.91691 -9.91644 -9.91232 -9.88898 -9.88897 -0.80010 -0.75327 -0.72662 -0.67569 -0.66493 -0.61846 -0.57085 -0.54618 -0.51108 -0.46511 -0.43031 -0.40938 -0.39551 -0.38525 -0.37630 -0.37314 -0.34558 -0.34523 -0.33446 -0.31823 -0.30423 -0.29429 -0.28964 -0.27292 -0.25228 -0.22981 -0.21718 -0.04909 -0.04525 -0.04446 0.04247 0.05127 0.05790 0.08739 0.08861 0.10576 0.10920 0.11036 0.13002 0.13429 0.14459 0.15092 0.16364 0.18411 0.18579 0.18940 0.19969 0.20619 0.21423 0.22636 0.24599 0.25510 0.27849 0.28524 0.29068 0.30365 0.31119 0.31361 0.32838 0.34715 0.35912 0.36591 0.37383 0.38612 0.39313 0.39413 0.41898 0.41996 0.42696 0.43394 0.44802 0.45039 0.47242 0.47796 0.50318 0.53080 0.53318 0.56014 0.60730 0.62989 0.63679 0.64584 0.70527 0.74727 0.80162 0.86723 0.91605 0.92575 0.94211 0.94664 1.01200 1.01955 1.06264 1.07877 1.10125 1.10411 1.12335 1.13929 1.18202 1.22659 1.23448 1.29236 1.35278 1.46213 7.57040 22.29714 22.51865 22.53230 22.58459 22.61859 22.64826 22.67506 22.68953 22.77347 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 C C C C C C C C C H H H H H H H H H H H -0.011271 -0.234260 0.557956 -0.687245 -0.687273 -0.333266 -0.459741 -0.215076 -0.205986 -0.217082 0.209608 0.213504 0.214513 0.228443 0.228451 0.214514 0.213482 0.250649 0.237470 0.232071 0.250538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br C C C C C C C C C -0.011271 -0.024652 0.557956 -0.030785 -0.030826 -0.082617 -0.222271 -0.215076 0.026086 0.033455 0.00000 -9.50910135e-01 3.28772792e-01 6.88688523e-06 1.48813334e+02 -5.48483489e+00 1.16995530e+02 2.30534624e-03 -1.91993643e-03 6.24573238e+01 -12.5275 -5.1756 -0.0005 -0.0004 -0.0001 12.6567 28.1804 108.1154 120.0969 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 26.7872 108.1103 120.0937 174.0035 220.7610 247.0632 277.8628 300.2647 307.9198 313.0840 441.3470 456.9642 552.3898 580.1000 649.2312 701.4734 772.0679 792.5313 892.9216 899.5006 908.1607 919.8695 954.7593 980.6136 982.2392 1052.9137 1071.1830 1087.4837 1110.9612 1153.3564 1179.2655 1219.8519 1276.5467 1302.2589 1329.7804 1372.7064 1376.5193 1394.7936 1419.8423 1458.0665 1465.5308 1468.8576 1477.8933 1489.1597 1570.0469 1597.9588 2971.9458 2974.3864 2978.6849 3065.4559 3072.6495 3074.9654 3078.9169 3124.3064 3142.9828 3145.6545 3166.6872 2.8507 3.4015 4.5137 4.2312 1.0366 1.1599 3.9456 4.0827 3.0885 3.2888 3.0662 2.9754 2.9821 4.7135 6.7466 2.0748 4.1017 1.4294 2.6062 1.4829 1.3174 1.2074 1.4663 1.3453 5.9953 2.0406 1.7927 1.5908 2.5509 1.8451 1.0921 1.9304 1.3665 1.3276 1.7397 5.4011 1.1912 1.2161 2.2354 2.2418 1.0462 1.0490 1.0483 1.0987 6.2237 6.5768 1.0348 1.0352 1.0843 1.1001 1.0992 1.1007 1.0999 1.0875 1.0915 1.0923 1.0984 0.0012 0.0234 0.0384 0.0755 0.0298 0.0417 0.1795 0.2169 0.1725 0.1899 0.3519 0.3661 0.5361 0.9345 1.6755 0.6015 1.4405 0.5290 1.2243 0.7069 0.6402 0.6019 0.7875 0.7622 3.4080 1.3329 1.2120 1.1084 1.8550 1.4461 0.8948 1.6924 1.3120 1.3265 1.8125 5.9963 1.3298 1.3939 2.6552 2.8080 1.3239 1.3334 1.3490 1.4356 9.0391 9.8946 5.3848 5.3959 5.6684 6.0909 6.1145 6.1317 6.1434 6.2546 6.3525 6.3680 6.4897 0.0497 0.9989 0.0947 0.0751 0.0007 0.0334 1.1820 2.1648 0.4186 0.4528 8.1575 0.4464 0.1534 0.0206 13.3438 33.3407 43.4233 43.7203 9.1312 12.8994 0.1933 1.8372 0.1476 0.5346 8.2348 18.2752 16.3235 8.5423 1.2467 3.0096 0.6564 17.0320 9.1652 0.6219 6.7756 3.7827 14.9087 9.8351 25.0097 19.9545 5.5699 1.2905 16.3248 20.4924 52.4822 32.3842 30.5557 28.2359 18.0406 1.5715 95.9151 23.2321 41.5877 7.8966 10.7831 9.4073 11.2549 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.04 0.12 -0.20 -0.04 -0.12 0.20 -0.04 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