Gaussian 09 GINC-KIMIK2029 CBGUSER 000197802 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.4587095999999 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,19,3,1,2,4,5,6,10,9,11,7,8/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2,18.1,19.1/rA:20ClClClFFFO1O1NN2NC3C3C3C3C3C3C3CH/rB:;;;;;;;;;s7s8;s9;s10s12;s11s12;s9s10;s1s13;s2s14;s3s16s17;s4s5s6s15;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17002.inp" -scrdir="/scratch/" chk=000197802.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 000197802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 17 16 17 18 19 19 19 11 11 12 15 20 13 15 14 13 14 16 17 19 18 18 1.6891 1.6956 1.7035 1.3343 1.3422 1.3423 1.2287 1.2103 1.3879 1.4243 1.0208 1.3999 1.344 1.4698 1.4457 1.4206 1.4115 1.3969 1.5027 1.3923 1.4232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 13 7 7 8 9 9 13 10 10 12 11 11 12 9 9 10 1 1 13 2 2 14 3 3 16 4 4 4 5 5 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 15 20 20 15 8 14 14 13 14 14 12 16 16 12 17 17 10 19 19 13 18 18 14 18 18 16 17 17 5 6 15 6 15 15 106.1896 125.3049 128.5055 105.6474 124.7949 115.5517 119.6535 106.1227 132.1004 121.7769 109.6172 130.7385 119.6444 118.692 124.3849 116.9231 112.4231 121.9307 125.6462 120.5721 121.3234 118.1045 121.3623 117.2208 121.417 119.5208 118.345 122.1341 104.9744 104.9643 115.2973 104.3735 113.099 113.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 20 20 12 12 20 20 15 15 13 13 7 7 8 8 9 9 14 14 9 9 13 13 10 10 12 12 11 11 12 12 9 9 9 10 10 10 1 1 13 13 2 2 14 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 13 13 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 13 14 13 14 10 19 10 19 12 16 9 19 12 17 12 17 10 16 10 16 11 17 11 17 1 18 1 18 2 18 2 18 4 5 6 4 5 6 3 17 3 17 3 16 3 16 -0.0051 179.9982 -179.9851 0.0182 0.0068 179.9804 179.9859 -0.0405 0.002 179.9983 -0.0054 -179.9778 -0.0111 179.987 -179.9811 0.0171 0.0021 -179.9947 179.9992 0.0024 -0.0085 179.9932 179.9952 -0.0031 0.0046 -179.9959 -179.9994 0.0001 0.0024 -179.9968 -179.9994 0.0014 179.6831 -59.5002 58.8799 -0.3469 120.4697 -121.1501 -0.0017 179.9977 179.9987 -0.0018 0.0013 -179.9982 -179.9995 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 8256 NPrTT= 42015 LenC2= 6756 LenP2D= 21606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00727 0.00769 0.01233 0.01555 0.01581 0.01658 0.01720 0.01784 0.01923 0.01930 0.01935 0.01996 0.02048 0.02089 0.09832 0.10523 0.10848 0.13767 0.20061 0.23787 0.24383 0.24979 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25007 0.25115 0.26952 0.28845 0.31298 0.33715 0.34171 0.35911 0.36260 0.37022 0.40308 0.41727 0.42431 0.43683 0.43876 0.44168 0.46417 0.46866 0.52675 0.54936 0.55623 0.56709 0.57033 0.77571 0.82388 0.96640 RFO step: Lambda=-4.04173213D-06. 1 2 0.00106276 0.00000075 0.00000071 0.00000036 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 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 3.36685 3.38568 3.39794 2.62649 2.68784 2.68802 2.47012 2.41719 2.61907 2.63793 1.93728 2.65179 2.53252 2.78658 2.71225 2.68395 2.66914 2.68889 2.83030 2.66930 2.70350 1.86638 2.14174 2.27507 1.81401 2.14446 2.02313 2.11560 1.83011 2.31619 2.13688 1.93327 2.26174 2.08817 2.05495 2.18472 2.04351 1.98100 2.11124 2.19094 2.07908 2.13396 2.07015 2.13262 2.04510 2.10546 2.07111 2.08988 2.12219 1.88515 1.88543 1.97255 1.84358 1.93614 1.93542 -0.00004 3.14138 -3.14090 0.00053 0.00000 3.14070 3.14078 -0.00170 -0.00007 3.14156 0.00004 -3.14061 -0.00113 3.14044 -3.14100 0.00057 0.00007 -3.14156 -3.14138 0.00018 0.00001 -3.14156 3.14141 -0.00016 -0.00011 3.14148 3.14152 -0.00006 0.00005 -3.14154 -3.14157 0.00003 3.13220 -1.03076 1.01213 -0.01040 2.10983 -2.13047 -0.00004 3.14153 3.14155 -0.00006 0.00006 -3.14151 -3.14153 0.00008 -0.00002 0.00004 -0.00003 -0.00024 0.00017 0.00018 0.00087 0.00027 0.00008 -0.00023 0.00010 -0.00014 0.00002 -0.00013 -0.00016 -0.00015 0.00006 0.00053 0.00033 0.00021 0.00054 -0.00009 0.00004 0.00005 0.00010 0.00038 -0.00051 0.00013 0.00012 -0.00026 0.00014 -0.00012 -0.00002 0.00013 -0.00048 0.00049 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00005 -0.00004 0.00012 0.00006 -0.00018 -0.00023 0.00027 -0.00004 0.00000 0.00002 -0.00003 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00009 -0.00008 -0.00008 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 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00017 0.00019 0.00044 -0.00004 -0.00004 -0.00024 0.00009 0.00006 -0.00001 -0.00005 0.00001 -0.00002 0.00071 -0.00011 -0.00031 0.00007 -0.00014 0.00014 0.00011 0.00028 -0.00012 0.00047 -0.00035 0.00003 0.00075 -0.00048 -0.00028 0.00012 0.00008 -0.00020 -0.00007 -0.00008 0.00014 -0.00041 0.00003 0.00038 0.00004 -0.00015 0.00010 0.00000 0.00006 -0.00006 -0.00001 0.00022 -0.00021 -0.00005 0.00011 -0.00006 0.00004 0.00003 -0.00026 0.00010 0.00005 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00017 0.00016 -0.00011 -0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00024 0.00014 0.00034 0.00025 0.00015 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00015 -0.00093 0.00047 0.00049 0.00139 0.00026 0.00013 -0.00050 0.00026 -0.00028 0.00004 -0.00124 -0.00015 0.00041 -0.00007 0.00116 0.00066 0.00018 0.00073 -0.00004 -0.00071 0.00075 0.00016 -0.00015 -0.00026 0.00042 0.00008 -0.00059 0.00051 -0.00017 0.00000 0.00017 0.00003 0.00066 -0.00069 -0.00003 0.00021 -0.00018 0.00038 -0.00031 -0.00007 -0.00007 0.00002 0.00005 -0.00089 0.00086 0.00003 -0.00011 -0.00004 0.00037 -0.00039 0.00011 0.00000 -0.00016 -0.00017 0.00012 0.00011 0.00027 -0.00006 -0.00004 -0.00037 0.00013 0.00013 -0.00025 0.00010 0.00077 0.00074 -0.00079 -0.00082 0.00002 0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00164 -0.00143 -0.00184 -0.00200 -0.00179 -0.00221 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 0.00010 0.00020 0.00004 -0.00049 0.00043 0.00045 0.00115 0.00036 0.00019 -0.00051 0.00021 -0.00028 0.00002 -0.00053 -0.00026 0.00009 0.00001 0.00102 0.00081 0.00029 0.00100 -0.00016 -0.00025 0.00040 0.00018 0.00060 -0.00074 0.00014 0.00019 -0.00051 0.00031 -0.00023 -0.00008 0.00032 -0.00038 0.00069 -0.00031 0.00001 0.00007 -0.00008 0.00037 -0.00025 -0.00013 -0.00008 0.00024 -0.00016 -0.00094 0.00097 -0.00003 -0.00007 -0.00001 0.00011 -0.00029 0.00016 0.00007 -0.00018 -0.00018 0.00010 0.00010 0.00030 -0.00002 -0.00001 -0.00032 0.00015 0.00015 -0.00027 0.00006 0.00094 0.00090 -0.00090 -0.00093 0.00002 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00139 -0.00128 -0.00150 -0.00175 -0.00164 -0.00186 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 3.36694 3.38588 3.39797 2.62599 2.68827 2.68847 2.47127 2.41755 2.61926 2.63742 1.93749 2.65151 2.53254 2.78605 2.71198 2.68405 2.66915 2.68991 2.83111 2.66959 2.70451 1.86622 2.14149 2.27547 1.81419 2.14506 2.02239 2.11573 1.83031 2.31569 2.13719 1.93304 2.26166 2.08849 2.05457 2.18541 2.04320 1.98101 2.11130 2.19087 2.07945 2.13371 2.07003 2.13255 2.04534 2.10530 2.07017 2.09086 2.12216 1.88508 1.88542 1.97266 1.84329 1.93630 1.93549 -0.00022 3.14121 -3.14080 0.00063 0.00030 3.14068 3.14077 -0.00203 0.00008 -3.14148 -0.00023 -3.14055 -0.00019 3.14134 3.14129 -0.00036 0.00009 -3.14153 -3.14136 0.00020 -0.00003 -3.14157 3.14138 -0.00016 -0.00013 3.14146 3.14151 -0.00009 0.00005 -3.14152 3.14158 0.00002 3.13081 -1.03204 1.01063 -0.01215 2.10819 -2.13233 -0.00004 3.14154 3.14156 -0.00005 0.00010 -3.14147 -3.14152 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000866 0.000175 0.004530 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.852034e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 17 16 17 18 19 19 19 11 11 12 15 20 13 15 14 13 14 16 17 19 18 18 1.7817 1.7916 1.7981 1.3899 1.4223 1.4224 1.3071 1.2791 1.3859 1.3959 1.0252 1.4033 1.3402 1.4746 1.4353 1.4203 1.4124 1.4229 1.4977 1.4125 1.4306 -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 = 0.0009|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 12 12 15 13 7 7 8 9 9 13 10 10 12 11 11 12 9 9 10 1 1 13 2 2 14 3 3 16 4 4 4 5 5 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 15 20 20 15 8 14 14 13 14 14 12 16 16 12 17 17 10 19 19 13 18 18 14 18 18 16 17 17 5 6 15 6 15 15 106.9357 122.7126 130.3517 103.9351 122.8685 115.9166 121.2148 104.8578 132.708 122.4341 110.7682 129.5883 119.6435 117.7401 125.1754 117.0845 113.5031 120.965 125.5319 119.1223 122.2667 118.6111 122.1903 117.1755 120.6342 118.6659 119.7415 121.5925 108.0109 108.0273 113.0188 105.6292 110.9327 110.8914 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 15 15 20 20 12 12 20 20 15 15 13 13 7 7 8 8 9 9 14 14 9 9 13 13 10 10 12 12 11 11 12 12 9 9 9 10 10 10 1 1 13 13 2 2 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 12 12 12 12 15 15 15 15 13 13 15 15 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 13 14 13 14 10 19 10 19 12 16 9 19 12 17 12 17 10 16 10 16 11 17 11 17 1 18 1 18 2 18 2 18 4 5 6 4 5 6 3 17 3 17 3 16 3 -0.0026 179.988 -179.9604 0.0302 0.0 179.949 179.9534 -0.0976 -0.0042 -180.0018 0.0026 -179.9437 -0.0649 179.9337 180.0342 0.0328 0.0043 -179.9978 -179.9875 0.0103 0.0004 -179.9983 179.9896 -0.0091 -0.0066 179.9938 179.996 -0.0037 0.003 -179.9971 180.0016 0.0015 179.4618 -59.0581 57.9907 -0.5957 120.8844 -122.0668 -0.0023 179.9967 179.9974 -0.0037 0.0037 -179.9952 -179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.05094 0.05087 0.04072 -0.00025 -0.00273 -0.00739 0.00511 0.01764 -0.00167 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S 0.74384 1.22400 0.97494 1.00873 1.10191 0.90672 1.80454 1.78247 1.80145 0.22608 0.22826 0.22712 0.95931 0.67402 0.91004 0.86948 0.47549 0.91402 0.74385 1.22399 0.97512 1.00847 1.10354 0.90819 1.78357 1.80369 1.80116 0.22824 0.22617 0.22723 0.68765 0.94804 0.90557 0.49782 0.83896 0.91592 0.74383 1.22401 0.97482 1.00910 1.09621 0.91756 1.79016 1.79628 1.80220 0.22765 0.22710 0.22728 0.77179 0.85024 0.91766 0.62859 0.73947 0.93904 1.13097 0.86124 1.03262 0.89063 1.29806 1.22944 1.41586 0.40461 0.34544 0.48863 1.13096 0.86127 1.02949 0.89741 1.37988 1.33020 1.23473 0.46406 0.43463 0.35858 1.13096 0.86127 1.02948 0.89736 1.38020 1.32774 1.23689 0.46430 0.43285 0.36023 1.13256 0.85898 0.97612 0.91109 1.03548 1.25477 1.07117 0.23568 0.37011 0.37454 1.13262 0.85887 0.98624 0.90589 1.00339 1.30587 1.03767 0.19498 0.36810 0.34299 1.15918 0.83102 0.83406 0.75036 0.95724 1.02573 1.12292 0.08203 0.20719 0.43443 1.15984 0.83020 0.89399 0.77659 0.93746 1.10071 0.86014 -0.00787 0.16180 0.27392 1.15947 0.83055 0.89936 0.54835 0.97274 1.01924 0.99939 0.05302 0.19957 0.29283 1.17427 0.81393 0.75811 0.31696 0.86406 0.90950 0.83583 -0.09652 0.09915 0.19601 1.17425 0.81392 0.75785 0.35103 0.87113 0.89395 0.85772 -0.11457 -0.03821 0.21605 1.17420 0.81387 0.75074 0.34499 0.92056 0.79824 0.90736 -0.47802 -0.03542 0.20325 1.17430 0.81420 0.77440 0.30315 0.87490 0.83110 0.87149 -0.04960 0.12108 0.21799 1.17428 0.81382 0.73884 0.73410 0.95001 0.83756 0.83489 0.21296 -0.02828 0.23338 1.17428 0.81384 0.73899 0.71287 0.84932 0.92785 0.84217 -0.07853 0.21688 0.24405 1.17424 0.81388 0.73514 0.63914 0.86449 0.88276 0.88492 -0.02096 -0.09544 0.24361 1.17459 0.81384 0.81811 0.26149 0.92014 0.73832 0.73456 0.11735 0.08181 0.06762 0.46885 0.14592 -1.5927 -0.6452 -0.0007 1.7184 -137.3290 -136.1313 -124.3070 9.7494 0.0045 -0.0046 -4.7399 -3.5422 8.2821 9.7494 0.0045 -0.0046 133.6092 68.1727 0.2030 73.2938 29.1710 0.0510 55.2768 39.5592 0.0089 0.0104 -5561.7834 -2798.8587 -184.0213 -167.2620 -1.0845 -108.6078 -0.8101 -1.0715 -0.7631 -1417.0699 -948.1599 -477.2468 -0.2394 -0.4058 -86.8690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.4587095999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,19,3,1,2,4,5,6,10,9,11,7,8/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2,18.1,19.1/rA:20ClClClFFFO1O1NN2NC3C3C3C3C3C3C3CH/rB:;;;;;;;;;s7s8;s9;s10s12;s11s12;s9s10;s1s13;s2s14;s3s16s17;s4s5s6s15;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.540582 0.000000 3.227031 3.141089 0.000000 5.652091 8.666267 8.129421 0.000000 6.603262 8.225685 8.424112 2.275371 0.000000 6.613872 8.221170 8.428211 2.275686 2.266392 0.000000 6.756614 4.546913 6.473904 6.233062 4.972372 4.955510 0.000000 6.955859 2.847864 5.585414 8.041868 7.011868 6.999350 2.271466 0.000000 4.974690 5.380200 5.947100 3.707555 2.997202 2.988024 2.637551 4.338777 0.000000 3.209141 6.017403 5.315758 2.826382 3.492330 3.499138 4.783127 5.990853 2.288394 0.000000 6.148280 3.241782 5.369612 6.764977 5.773526 5.761485 1.307131 1.279123 3.060151 4.801419 0.000000 4.098553 4.108195 4.596852 4.628578 4.228688 4.224226 2.708205 3.655032 1.385950 2.336117 2.478169 0.000000 2.760209 4.627418 4.080503 4.184656 4.426988 4.430020 4.142202 4.896727 2.236285 1.403267 3.821849 1.435259 0.000000 4.677203 2.819706 4.128904 6.043444 5.462555 5.455990 2.359637 2.401168 2.570665 3.683069 1.474594 1.420287 2.502754 0.000000 4.507106 6.322747 6.237749 2.408932 2.405917 2.405399 4.030347 5.664415 1.395933 1.340152 4.395569 2.235315 2.161237 3.640730 0.000000 1.781658 4.093515 2.768615 5.362446 5.781340 5.786493 5.028097 5.191697 3.575871 2.547616 4.367809 2.461773 1.412449 2.895745 3.550320 0.000000 4.137401 1.791623 2.798611 6.893817 6.596461 6.593582 3.698831 2.958009 3.777781 4.225828 2.572262 2.425309 2.838452 1.422898 4.583579 2.481786 0.000000 2.802968 2.756428 1.798111 6.599550 6.719556 6.721573 4.834432 4.383564 4.153261 3.779968 3.865714 2.798748 2.429206 2.479091 4.538497 1.412532 1.430632 0.000000 5.703876 7.771264 7.706389 1.389877 1.422343 1.422440 4.912059 6.834530 2.518581 2.524318 5.556588 3.663192 3.627045 5.023410 1.497731 4.979593 6.057473 6.029522 0.000000 5.978047 5.689908 6.701580 4.218280 3.040762 3.023972 2.043745 4.113616 1.025167 3.281872 2.876485 2.123094 3.223145 2.908944 2.202898 4.506621 4.278404 4.906840 2.874661 0.000000 0.3990076 0.1901615 0.1320688 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= 205 205 205 205 205 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 8256 NPrTT= 42015 LenC2= 6720 LenP2D= 21445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 205 205 205 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2298.11473527946 -2298.23305070291 -0.118315423450 -2298.38993452552 -0.156883822609 -2298.27595289122 0.113981634304 -2298.42513942194 -0.149186530727 -2298.44918256548 -0.024043143534 -2298.45428532194 -0.005102756460 -2298.45523773614 -0.000952414209 -2298.45525673632 -0.000019000171 -2298.45526074288 -0.000004006560 -2298.45526099037 -0.000000247494 -2298.45523403721 0.000026953162 -2298.45523437512 -0.000000337909 -2298.45523415503 0.000000220089 -2298.45523438144 -0.000000226408 -2298.45523440069 -0.000000019258 -2298.45523440134 -0.000000000642 -2298.45523440143 -0.000000000096 -2298.45523440150 -0.000000000065 -2298.45523440145 0.000000000044 -2298.45523440149 -0.000000000035 -2298.45523440 21 2.292523526296e+03 -9.189199375982e+03 2.722505136891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904964. IVT= 161150 IEndB= 161150 NGot= 939524096 MDV= 664728181 LenX= 664728181 LenY= 664681084 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.26598503e-01 -2.53842439e-01 -2.73930890e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 1 0.010999316 -0.049711727 -0.000019334 -0.052313266 0.014029879 -0.000018834 -0.038496060 -0.033487238 -0.000035569 0.019806299 -0.063119105 0.000328634 0.006952053 0.039715126 -0.062721950 0.006756645 0.040383904 0.062300852 0.082978897 0.049807537 0.000052141 -0.089034291 0.045416413 -0.000018222 0.013106245 -0.020020499 0.000003622 0.006607749 -0.000009296 0.000006113 0.009751677 -0.073075339 0.000002290 -0.001655545 -0.000526235 -0.000013268 0.006644275 0.020744957 0.000005830 0.019553956 -0.008757124 -0.000013829 -0.020313037 0.001382842 0.000033818 0.009402174 0.035688700 0.000023005 0.026568384 -0.011391632 0.000005578 0.018728094 0.025177268 0.000023637 -0.033397840 -0.014356834 0.000048062 -0.002645725 0.002108402 0.000007425 0.089034291 0.030248125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2298.49938315751 -2298.49948042131 -0.000097263808 -2298.49937306278 0.000107358539 -2298.49948420125 -0.000111138472 -2298.49949784655 -0.000013645298 -2298.49949800798 -0.000000161430 -2298.49956616596 -0.000068157981 -2298.49956645835 -0.000000292396 -2298.49956607039 0.000000387961 -2298.49956652629 -0.000000455897 -2298.49956653902 -0.000000012730 -2298.49956654539 -0.000000006376 -2298.49956654569 -0.000000000295 -2298.49956654569 -0.000000000002 -2298.49956654577 -0.000000000082 -2298.49956655 15 2.290914615035e+03 -9.118331018937e+03 2.688147641591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904964. IVT= 161150 IEndB= 161150 NGot= 939524096 MDV= 664728181 LenX= 664728181 LenY= 664681084 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S 0.74386 1.22397 0.97535 1.00893 1.10427 0.91262 1.80408 1.78097 1.80172 0.22642 0.22885 0.22738 0.94985 0.64831 0.91008 0.89134 0.51579 0.93110 0.74387 1.22395 0.97549 1.00879 1.10682 0.91102 1.78170 1.80325 1.80165 0.22885 0.22648 0.22744 0.65728 0.93910 0.90856 0.53014 0.86407 0.93352 0.74386 1.22397 0.97521 1.00932 1.09989 0.91865 1.78967 1.79468 1.80255 0.22809 0.22759 0.22750 0.76018 0.82525 0.91909 0.67040 0.75366 0.95498 1.13104 0.86118 1.03575 0.90626 1.31555 1.18405 1.40818 0.42220 0.35513 0.49049 1.13105 0.86122 1.03252 0.91423 1.39182 1.31167 1.19932 0.48120 0.44660 0.37888 1.13105 0.86122 1.03249 0.91418 1.39240 1.30654 1.20394 0.48152 0.44374 0.38157 1.13273 0.85887 0.98498 0.93691 0.98405 1.24211 1.06946 0.24678 0.39668 0.39525 1.13279 0.85875 0.99681 0.92995 0.97636 1.27345 1.02916 0.22184 0.37782 0.35584 1.15917 0.83101 0.83637 0.74072 0.96055 1.03590 1.11985 0.07238 0.21010 0.42495 1.15987 0.83015 0.89804 0.78200 0.93160 1.09615 0.86242 -0.01389 0.16565 0.26996 1.15964 0.83050 0.89239 0.64083 0.94671 0.98775 0.97885 0.05469 0.18160 0.31115 1.17425 0.81393 0.75881 0.30911 0.86546 0.91155 0.84016 -0.09181 0.09899 0.19549 1.17425 0.81391 0.75908 0.35872 0.87400 0.89700 0.85441 -0.12079 -0.05515 0.21795 1.17425 0.81393 0.75086 0.36297 0.91563 0.78716 0.90167 -0.43335 -0.06407 0.20418 1.17427 0.81418 0.77700 0.27508 0.87931 0.84341 0.86983 -0.10550 0.13336 0.21362 1.17442 0.81383 0.73433 0.79629 0.93551 0.80366 0.81493 0.11866 -0.02105 0.23041 1.17441 0.81390 0.73276 0.76669 0.81252 0.90587 0.82917 -0.06698 0.18349 0.24114 1.17437 0.81394 0.73077 0.69328 0.83726 0.86026 0.86655 -0.03074 -0.10355 0.24401 1.17482 0.81377 0.80628 0.38594 0.89010 0.70671 0.70332 0.11240 0.07357 0.06501 0.46296 0.14179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl F F F O O N N N C C C C C C C C H 0.115114 0.128016 0.075465 -0.109836 -0.148509 -0.148656 -0.247816 -0.152792 -0.390998 0.018041 0.015869 0.124058 0.226614 0.586764 0.125439 -0.400990 -0.392971 -0.086134 0.268083 0.395241 0.00000 -5.34829676e-01 -3.76616165e-01 -9.49995050e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3594 -0.9573 -0.0002 1.6626 -137.2799 -138.3740 -125.1757 8.7597 0.0166 -0.0139 -3.6700 -4.7641 8.4341 8.7597 0.0166 -0.0139 137.1653 66.0407 0.2842 74.6724 29.0030 0.1058 56.7823 40.3978 -0.0245 0.0183 -5586.7626 -2940.9956 -194.5031 -192.0186 -0.9035 -120.0887 -1.3720 -1.0214 -1.2241 -1448.8670 -966.0501 -503.6056 -0.3974 -0.4185 -91.0892 0 -2298.4995665 7.486E-9 2.198E-4 -2.7285893,-3.5419883,6.2705776,6.5126309,0.0123613,-0.0103562 C01 [X(C8H1Cl3F3N3O2)] -0.5348297 -0.3766162 -0.000095 @ -0.000047609 0.000012473 0.000000359 -0.000040075 -0.000003614 -0.000001940 0.000114712 -0.000093176 0.000000749 -0.000145274 0.000190897 0.000003533 0.000063495 0.000091795 -0.000127935 0.000051307 0.000122489 0.000128039 0.000930610 0.000127672 -0.000078759 -0.000289354 0.000031920 -0.000077480 0.000176974 -0.000028584 -0.000009073 -0.000169361 0.000098414 -0.000027429 -0.000503877 -0.000276101 0.000215561 -0.000020201 -0.000271870 -0.000007031 -0.000013255 0.000163138 0.000006445 0.000357088 0.000435236 -0.000047121 -0.000458313 0.000069865 0.000035043 0.000239429 -0.000275545 -0.000000710 -0.000370557 0.000147228 -0.000012677 -0.000236383 -0.000294380 0.000005825 0.000353188 -0.000344129 -0.000015964 0.000007457 0.000096273 0.000010566 333.4587095999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,19,3,1,2,4,5,6,10,9,11,7,8/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2,18.1,19.1/rA:20ClClClFFFO1O1NN2NC3C3C3C3C3C3C3CH/rB:;;;;;;;;;s7s8;s9;s10s12;s11s12;s9s10;s1s13;s2s14;s3s16s17;s4s5s6s15;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000197802 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8HCl3F3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.4587095999999 0 1 AuxInfo=1/0/N:18,16,17,13,12,14,15,19,3,1,2,4,5,6,10,9,11,7,8/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2,18.1,19.1/rA:20ClClClFFFO1O1NN2NC3C3C3C3C3C3C3CH/rB:;;;;;;;;;s7s8;s9;s10s12;s11s12;s9s10;s1s13;s2s14;s3s16s17;s4s5s6s15;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4895.inp" -scrdir="/scratch/" chk=000197802-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 000197802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000981 0.000229 0.019629 0.005253 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.314345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1840.7690940038 216 496 216 82 82 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.4587095999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,19,3,1,2,4,5,6,10,9,11,7,8/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2,18.1,19.1/rA:20ClClClFFFO1O1NN2NC3C3C3C3C3C3C3CH/rB:;;;;;;;;;s7s8;s9;s10s12;s11s12;s9s10;s1s13;s2s14;s3s16s17;s4s5s6s15;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.540582 0.000000 3.227031 3.141089 0.000000 5.652091 8.666267 8.129421 0.000000 6.603263 8.225685 8.424113 2.275371 0.000000 6.613873 8.221170 8.428211 2.275686 2.266393 0.000000 6.756614 4.546913 6.473905 6.233061 4.972372 4.955509 0.000000 6.955860 2.847865 5.585415 8.041868 7.011869 6.999350 2.271467 0.000000 4.974691 5.380201 5.947100 3.707555 2.997203 2.988024 2.637551 4.338777 0.000000 3.209142 6.017404 5.315758 2.826382 3.492330 3.499138 4.783127 5.990854 2.288394 0.000000 6.148280 3.241783 5.369613 6.764977 5.773526 5.761484 1.307131 1.279123 3.060151 4.801420 0.000000 4.098554 4.108196 4.596853 4.628578 4.228688 4.224225 2.708205 3.655033 1.385949 2.336118 2.478169 0.000000 2.760210 4.627418 4.080503 4.184656 4.426988 4.430020 4.142201 4.896727 2.236284 1.403268 3.821849 1.435258 0.000000 4.677204 2.819706 4.128905 6.043444 5.462555 5.455990 2.359637 2.401168 2.570665 3.683070 1.474594 1.420287 2.502753 0.000000 4.507107 6.322747 6.237749 2.408932 2.405917 2.405399 4.030346 5.664415 1.395932 1.340152 4.395568 2.235314 2.161237 3.640730 0.000000 1.781658 4.093515 2.768615 5.362446 5.781340 5.786493 5.028098 5.191698 3.575871 2.547617 4.367810 2.461773 1.412449 2.895746 3.550320 0.000000 4.137402 1.791623 2.798612 6.893817 6.596461 6.593582 3.698831 2.958009 3.777781 4.225829 2.572262 2.425309 2.838452 1.422898 4.583579 2.481787 0.000000 2.802968 2.756429 1.798112 6.599549 6.719556 6.721573 4.834432 4.383565 4.153260 3.779968 3.865714 2.798748 2.429205 2.479092 4.538496 1.412531 1.430632 0.000000 5.703877 7.771264 7.706389 1.389877 1.422343 1.422440 4.912058 6.834531 2.518581 2.524318 5.556588 3.663192 3.627045 5.023410 1.497731 4.979593 6.057474 6.029521 0.000000 5.978048 5.689908 6.701581 4.218280 3.040762 3.023972 2.043745 4.113616 1.025167 3.281873 2.876484 2.123093 3.223145 2.908944 2.202898 4.506622 4.278405 4.906840 2.874662 0.000000 C8HCl3F3N3O2 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 0 333.4587095999999 AuxInfo=1/0/N:18,16,17,13,12,14,15,19,3,1,2,4,5,6,10,9,11,7,8/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2,18.1,19.1/rA:20ClClClFFFO1O1NN2NC3C3C3C3C3C3C3CH/rB:;;;;;;;;;s7s8;s9;s10s12;s11s12;s9s10;s1s13;s2s14;s3s16s17;s4s5s6s15;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.3990075 0.1901615 0.1320688 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= 8256 NPrTT= 42015 LenC2= 6720 LenP2D= 21445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 205 205 205 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2298.12966108023 -2298.24876802347 -0.119106943241 -2298.41997075228 -0.171202728809 -2298.14833371635 0.271637035932 -2298.44340242924 -0.295068712886 -2298.49267241112 -0.049269981886 -2298.49757372797 -0.004901316844 -2298.49930437517 -0.001730647207 -2298.49932537260 -0.000020997430 -2298.49932818914 -0.000002816534 -2298.49932838251 -0.000000193373 -2298.49951339757 -0.000185015058 -2298.49951374309 -0.000000345524 -2298.49951254224 0.000001200853 -2298.49951375579 -0.000001213552 -2298.49951381271 -0.000000056922 -2298.49951381314 -0.000000000427 -2298.49951381348 -0.000000000337 -2298.49951381349 -0.000000000013 -2298.49951381350 -0.000000000008 -2298.49951381348 0.000000000018 -2298.49951381 21 2.290914561294e+03 -9.118330452027e+03 2.688147282916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905308. IVT= 161494 IEndB= 161494 NGot= 939524096 MDV= 664727837 LenX= 664727837 LenY= 664680740 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279750306. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.74D-14 1.59D-09 XBig12= 7.74D+02 1.92D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.74D-14 1.59D-09 XBig12= 9.13D+02 1.07D+01. 60 vectors produced by pass 2 Test12= 1.74D-14 1.59D-09 XBig12= 2.60D+00 2.90D-01. 60 vectors produced by pass 3 Test12= 1.74D-14 1.59D-09 XBig12= 1.24D-02 1.54D-02. 60 vectors produced by pass 4 Test12= 1.74D-14 1.59D-09 XBig12= 6.93D-06 3.59D-04. 33 vectors produced by pass 5 Test12= 1.74D-14 1.59D-09 XBig12= 2.37D-09 6.22D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.59D-09 XBig12= 4.05D-13 7.62D-08. 2 vectors produced by pass 7 Test12= 1.74D-14 1.59D-09 XBig12= 1.36D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 338 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.094 -0.315 199.155 0.008 0.001 59.151 506.299 3.904 471.142 0.056 0.010 93.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.900S Mon Nov 6 05:51:03 2017 -100.75722 -100.75585 -100.75195 -24.33938 -24.33363 -24.33350 -18.83627 -18.83157 -14.25112 -14.12007 -14.06469 -10.19485 -10.04707 -10.04371 -10.03832 -10.03541 -10.03434 -10.02846 -10.00731 -9.23598 -9.23449 -9.23075 -7.06279 -7.06101 -7.05746 -7.04827 -7.04679 -7.04619 -7.04503 -7.04254 -7.04163 -1.22323 -1.14942 -1.14652 -1.14004 -1.01594 -0.98842 -0.89805 -0.88423 -0.84886 -0.83109 -0.81009 -0.77314 -0.75229 -0.69334 -0.68087 -0.62697 -0.62160 -0.61179 -0.56464 -0.55262 -0.54988 -0.53000 -0.51856 -0.50857 -0.50539 -0.49740 -0.46750 -0.46672 -0.46207 -0.42411 -0.42296 -0.42155 -0.41886 -0.41485 -0.39041 -0.38871 -0.38493 -0.37380 -0.37240 -0.33462 -0.33387 -0.33118 -0.32034 -0.31583 -0.30008 -0.29756 -0.29252 -0.28831 -0.27036 -0.26517 -0.26344 -0.17532 -0.12130 -0.10435 -0.09232 -0.06692 -0.04810 -0.02333 -0.00632 0.01762 0.03100 0.04366 0.04602 0.05414 0.09112 0.11198 0.12494 0.13415 0.15752 0.16125 0.17525 0.19388 0.20410 0.20893 0.21742 0.24750 0.25123 0.27729 0.28031 0.28235 0.29121 0.29308 0.30906 0.31164 0.31501 0.32760 0.34120 0.34216 0.34314 0.35207 0.37647 0.38462 0.40656 0.42021 0.42689 0.45972 0.46795 0.47322 0.47770 0.48294 0.49941 0.50198 0.52642 0.55691 0.55763 0.57285 0.58234 0.60125 0.61536 0.61757 0.63048 0.65779 0.65985 0.67261 0.68962 0.70476 0.70483 0.70805 0.71209 0.72257 0.73109 0.74851 0.77101 0.77657 0.81977 0.85574 0.87025 0.87253 0.89342 0.92241 0.92408 0.92856 0.95183 0.96809 0.97857 0.98539 1.03438 1.04965 1.06503 1.07914 1.08031 1.11036 1.15916 1.17437 1.21597 1.25052 1.34012 1.39265 1.46170 1.53828 1.73023 1.74439 1.84290 2.17393 5.80401 5.80758 5.83239 5.84053 5.85813 5.86604 5.87267 5.88403 5.96081 8.68428 8.84655 8.92460 22.17016 22.32911 22.44831 22.49177 22.50967 22.59213 22.61708 22.72189 31.30454 31.42848 31.49555 41.42250 41.52839 52.86759 52.90414 53.03376 217.57553 217.76130 217.84356 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 Cl Cl Cl F F F O O N N N C C C C C C C C H 0.115211 0.128033 0.075496 -0.109827 -0.148515 -0.148663 -0.247816 -0.152765 -0.390972 0.018049 0.015873 0.123883 0.226859 0.586878 0.125502 -0.401325 -0.392980 -0.086176 0.268042 0.395212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl F F F O O N N N C C C C C C C C 0.115211 0.128033 0.075496 -0.109827 -0.148515 -0.148663 -0.247816 -0.152765 0.004241 0.018049 0.015873 0.123883 0.226859 0.586878 0.125502 -0.401325 -0.392980 -0.086176 0.268042 0.00000 5.79713049e-01 -3.03119038e-01 -4.06664854e-04 2.24093743e+02 -3.14548434e-01 1.99155089e+02 8.39895684e-03 1.19950742e-03 5.91507423e+01 -22.2621 -8.3743 -5.6005 -0.0013 0.0004 0.0018 2.6049 23.0056 48.4913 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 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 -22.2598 22.8508 48.4870 67.9921 84.7315 91.0730 168.2445 176.8517 187.7068 208.1597 232.9328 243.8634 252.2804 290.1138 304.8001 333.2491 365.2871 367.3390 389.1628 391.4923 455.8489 483.7688 492.6270 545.8217 577.1074 645.8069 658.4716 678.5956 695.6739 716.8080 721.2014 779.0124 796.1281 810.4681 835.7095 922.9450 976.0585 978.9985 994.2513 1041.7810 1086.4372 1157.3850 1195.0244 1230.1052 1264.0881 1307.6419 1358.4685 1371.4840 1416.3702 1420.2230 1503.3400 1562.9166 1611.1167 3512.1510 18.4100 17.2698 18.2276 27.6959 17.0615 18.1344 14.3291 22.8669 8.7757 24.5264 15.4950 27.7237 20.8835 14.0296 18.4937 27.4419 15.2729 10.6733 14.5304 13.8074 11.8681 14.3675 14.6897 9.6863 11.0952 12.0522 15.6454 9.5392 13.0127 11.6594 13.8038 1.1809 10.7232 13.4348 11.1286 10.6533 10.0224 11.5239 9.2234 5.4365 4.3274 9.8797 4.3845 5.2460 5.9315 12.0112 10.7493 12.3563 12.0451 8.3459 7.4868 11.7161 10.5916 1.0823 0.0054 0.0053 0.0252 0.0754 0.0722 0.0886 0.2390 0.4214 0.1822 0.6261 0.4953 0.9714 0.7831 0.6957 1.0123 1.7956 1.2007 0.8486 1.2965 1.2468 1.4530 1.9811 2.1004 1.7002 2.1772 2.9616 3.9968 2.5881 3.7105 3.5297 4.2302 0.4222 4.0044 5.1994 4.5793 5.3467 5.6257 6.5075 5.3720 3.4764 3.0094 7.7974 3.6892 4.6770 5.5843 12.1008 11.6877 13.6937 14.2369 9.9183 9.9692 16.8618 16.1981 7.8657 0.1259 0.4319 0.1000 0.1315 1.3254 0.6107 0.0017 0.0512 10.3122 0.8524 8.6410 0.3439 1.3475 0.1218 0.6373 0.4694 1.8371 0.0811 2.8117 0.5978 33.4218 0.8783 1.8000 4.5958 5.2786 10.5067 14.9666 0.8682 0.1734 3.2495 7.0373 77.3428 24.3866 9.1297 0.1818 51.5631 26.6784 277.2815 44.7644 83.4730 215.5709 530.2225 287.7418 142.9022 102.0057 44.5500 41.2075 123.2181 44.8916 49.3579 51.0199 118.9801 27.4623 124.5269 17 17 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 1 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 -0.01 0.50 0.00 0.47 -0.30 0.00 -0.47 -0.31 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.15 0.00 0.00 0.26 0.00 0.00 0.09 0.00 0.00 -0.02 0.02 -0.06 0.08 -0.02 0.06 0.08 0.00 0.00 0.37 0.00 0.00 -0.82 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.24 0.00 0.00 0.29 0.00 0.00 0.17 0.00 0.00 0.28 0.21 0.04 0.18 -0.20 -0.04 0.18 0.00 0.00 -0.55 0.00 0.00 0.16 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.27 0.00 0.00 0.21 0.00 0.00 0.48 0.00 0.00 -0.61 0.00 0.00 -0.05 -0.11 0.00 -0.06 0.11 0.00 -0.06 0.00 0.00 -0.36 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 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