Gaussian 09 GINC-KIMIK2034 CBGUSER 000065512 EM64L-G09RevD.01 29-May-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 186.10059999999993 0 1 AuxInfo=1/0/N:14,9,11,8,12,6,7,10,13,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,14.1/rA:23OOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s1s7;s9s10;s3s5;s2s4s7;s12;s8;s9;s11;s5;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6903.inp" -scrdir="/scratch/" chk=000065512.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 000065512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 14 14 14 10 22 13 23 12 13 6 12 18 8 9 8 10 13 15 11 16 11 17 14 19 20 21 1.363 0.9725 1.3605 0.9811 1.2268 1.2343 1.3952 1.4013 1.0179 1.3949 1.3949 1.3949 1.3948 1.4563 1.0878 1.395 1.081 1.3948 1.0869 1.5081 1.0936 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 6 6 12 5 5 8 8 8 10 6 6 7 6 6 11 1 1 7 9 9 10 3 3 5 2 2 4 12 12 12 19 19 20 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 23 12 18 18 8 9 9 10 13 13 7 15 15 11 16 16 7 11 11 10 17 17 5 14 14 4 7 7 19 20 21 20 21 21 109.0753 111.8512 128.1288 115.2732 116.598 120.0321 119.966 120.0019 119.9975 119.1419 120.8605 120.0007 119.0576 120.9373 119.9915 124.2786 115.7299 120.8729 119.1233 120.0038 120.0046 119.2671 120.7283 127.441 120.7965 111.7622 122.247 112.403 125.3499 109.7334 109.8178 109.8442 108.9868 109.544 108.8946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 12 12 18 18 6 6 18 18 5 5 9 9 5 5 8 8 10 10 13 13 8 8 13 13 8 8 10 10 6 6 16 16 1 1 7 7 3 3 3 5 5 5 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 13 13 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 11 4 7 8 9 8 9 3 14 3 14 7 15 7 15 11 16 11 16 6 15 6 15 1 11 1 11 2 4 2 4 10 17 10 17 9 17 9 17 19 20 21 19 20 21 -179.9801 -0.0452 -0.0549 -179.9878 179.9633 0.0 -0.0081 -179.9714 0.1884 -179.9962 -179.8405 -0.0251 -179.9586 0.8042 0.0047 -179.2325 179.9678 -0.0147 0.0045 -179.978 -0.0092 179.2135 179.9318 -0.8455 179.9387 0.0045 -0.0013 -179.9356 -30.0672 150.0024 149.8733 -30.0571 -0.0093 -179.9875 179.9747 -0.0036 -179.9307 0.0473 0.0048 179.9827 118.0962 -1.6843 -121.42 -61.7332 178.4864 58.7506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4776 LenP2D= 16389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.60D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00445 0.01660 0.01707 0.01747 0.01875 0.02031 0.02041 0.02153 0.02154 0.02157 0.02157 0.02164 0.02173 0.02191 0.02215 0.03527 0.06467 0.07129 0.07405 0.12859 0.15308 0.15999 0.16000 0.16013 0.16091 0.16145 0.16256 0.16383 0.21782 0.22443 0.23087 0.23771 0.24020 0.24798 0.25062 0.25205 0.26834 0.28788 0.31746 0.33963 0.34420 0.34458 0.34677 0.35208 0.35253 0.35554 0.37442 0.41519 0.42353 0.43522 0.44734 0.45186 0.46419 0.46616 0.47216 0.48350 0.51262 0.51909 0.52882 0.56609 0.85788 0.90884 RFO step: Lambda=-3.51186417D-07. 1 2 3 0.00158351 0.00000281 0.00000000 0.00000267 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63632 1.87326 2.68526 1.87907 2.39303 2.36402 2.69309 2.64122 1.93310 2.66739 2.68870 2.68174 2.69890 2.80656 2.06873 2.65388 2.06217 2.67927 2.07491 2.88946 2.09000 2.07730 2.08975 1.92452 1.87593 2.24325 2.01139 2.02853 2.05587 2.14929 2.07802 2.06665 2.08579 2.13075 2.13095 2.10695 2.04528 2.08301 2.08406 2.11612 2.08271 2.11870 2.08178 2.12597 2.07581 2.08140 2.15524 2.14293 1.98502 2.09867 1.94144 2.24307 1.93996 1.89390 1.94751 1.89578 1.88718 1.89850 3.14112 -0.00003 0.00023 -3.14085 -3.13682 0.00469 0.00113 -3.14055 -0.00648 3.13219 3.13879 -0.00573 3.14066 -0.00099 -0.00085 3.14068 -3.14044 0.00110 0.00107 -3.14058 -0.00023 3.14142 3.14107 -0.00047 -3.14009 0.00108 0.00181 -3.14021 0.00548 -3.13554 -3.13642 0.00575 -0.00022 3.14131 3.14143 -0.00023 3.14029 -0.00124 -0.00087 3.14078 2.02324 -0.06033 -2.15183 -1.11545 3.08417 0.99266 0.00002 -0.00002 0.00004 -0.00008 0.00009 -0.00012 -0.00001 -0.00015 -0.00001 -0.00003 -0.00008 0.00000 0.00001 -0.00017 -0.00002 0.00000 0.00000 -0.00006 -0.00002 -0.00008 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00005 -0.00007 0.00003 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00009 -0.00011 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00008 0.00000 -0.00006 0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00007 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00008 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00009 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00005 -0.00007 0.00008 -0.00009 0.00001 -0.00010 0.00010 0.00000 0.00006 -0.00004 -0.00002 -0.00006 0.00006 0.00000 0.00001 -0.00012 0.00011 -0.00015 0.00013 0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00007 0.00002 0.00012 -0.00011 -0.00002 0.00005 -0.00001 -0.00008 0.00002 0.00001 0.00001 0.00018 -0.00009 -0.00009 -0.00056 0.00007 0.00010 0.00003 0.00005 0.00069 -0.00061 0.00074 -0.00056 -0.00007 -0.00011 -0.00009 -0.00014 -0.00009 -0.00001 -0.00007 0.00002 0.00020 0.00024 0.00050 0.00054 -0.00042 -0.00015 -0.00072 -0.00046 -0.00257 -0.00308 -0.00226 -0.00277 0.00011 0.00016 0.00003 0.00007 0.00027 0.00022 0.00000 -0.00005 -0.00004 -0.00009 -0.00004 0.00125 0.00120 0.00125 0.00015 0.00007 -0.00031 -0.00006 0.00018 0.00005 0.00003 -0.00021 0.00001 0.00003 -0.00007 0.00002 0.00018 -0.00004 0.00000 0.00000 0.00003 -0.00008 0.00000 -0.00013 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00014 -0.00003 0.00017 0.00001 -0.00005 0.00004 -0.00010 -0.00017 0.00027 0.00003 -0.00003 0.00001 -0.00003 -0.00022 0.00025 0.00025 -0.00028 0.00002 0.00004 -0.00005 0.00001 -0.00020 -0.00008 0.00027 0.00005 -0.00015 0.00010 -0.00020 0.00000 0.00035 -0.00014 -0.00008 0.00008 -0.00021 -0.00014 -0.00014 0.00019 -0.00024 -0.00032 -0.00039 -0.00047 -0.00005 -0.00066 0.00009 -0.00052 0.00002 0.00010 0.00010 0.00018 -0.00002 -0.00004 -0.00010 -0.00012 0.00006 -0.00002 0.00010 0.00002 -0.00015 -0.00021 -0.00019 -0.00025 0.00068 0.00103 0.00072 0.00108 -0.00005 -0.00002 -0.00003 0.00000 0.00015 0.00012 0.00021 0.00018 -0.00529 -0.00498 -0.00529 -0.00468 -0.00438 -0.00468 0.00017 0.00007 -0.00032 -0.00004 0.00023 0.00003 0.00004 -0.00021 0.00000 0.00005 -0.00007 -0.00006 0.00013 -0.00007 0.00001 -0.00001 0.00002 -0.00017 -0.00001 -0.00020 0.00001 -0.00001 -0.00002 -0.00010 -0.00007 -0.00007 -0.00012 0.00018 -0.00009 0.00005 0.00004 -0.00004 -0.00021 0.00026 -0.00003 0.00002 0.00000 -0.00002 -0.00034 0.00036 0.00011 -0.00014 0.00004 0.00001 -0.00002 0.00001 -0.00015 -0.00014 0.00029 0.00018 -0.00026 0.00008 -0.00015 -0.00001 0.00027 -0.00012 -0.00007 0.00008 -0.00003 -0.00023 -0.00023 -0.00037 -0.00017 -0.00023 -0.00036 -0.00042 0.00064 -0.00127 0.00083 -0.00108 -0.00005 -0.00001 0.00000 0.00004 -0.00011 -0.00005 -0.00017 -0.00010 0.00026 0.00023 0.00060 0.00057 -0.00057 -0.00036 -0.00091 -0.00071 -0.00189 -0.00205 -0.00154 -0.00170 0.00006 0.00014 -0.00001 0.00007 0.00041 0.00034 0.00021 0.00013 -0.00532 -0.00507 -0.00533 -0.00343 -0.00318 -0.00344 2.63649 1.87332 2.68494 1.87903 2.39327 2.36405 2.69313 2.64101 1.93310 2.66744 2.68863 2.68168 2.69902 2.80649 2.06874 2.65387 2.06219 2.67910 2.07490 2.88926 2.09001 2.07729 2.08973 1.92442 1.87586 2.24319 2.01127 2.02872 2.05578 2.14935 2.07806 2.06660 2.08557 2.13101 2.13092 2.10698 2.04528 2.08299 2.08371 2.11648 2.08282 2.11855 2.08182 2.12598 2.07579 2.08141 2.15509 2.14278 1.98531 2.09885 1.94119 2.24315 1.93981 1.89389 1.94778 1.89566 1.88712 1.89858 3.14110 -0.00027 0.00001 -3.14122 -3.13700 0.00446 0.00077 -3.14096 -0.00584 3.13092 3.13962 -0.00681 3.14062 -0.00100 -0.00085 3.14072 -3.14055 0.00105 0.00090 -3.14068 0.00003 -3.14154 -3.14152 0.00010 -3.14065 0.00072 0.00089 -3.14092 0.00359 -3.13759 -3.13796 0.00405 -0.00016 3.14145 3.14142 -0.00016 3.14070 -0.00090 -0.00067 3.14091 2.01792 -0.06540 -2.15716 -1.11888 3.08099 0.98923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000041 0.006245 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.715955e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 14 14 14 10 22 13 23 12 13 6 12 18 8 9 8 10 13 15 11 16 11 17 14 19 20 21 1.3951 0.9913 1.421 0.9944 1.2663 1.251 1.4251 1.3977 1.023 1.4115 1.4228 1.4191 1.4282 1.4852 1.0947 1.4044 1.0913 1.4178 1.098 1.529 1.106 1.0993 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 13 6 6 12 5 5 8 8 8 10 6 6 7 6 6 11 1 1 7 9 9 10 3 3 5 2 2 4 12 12 12 19 19 20 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 23 12 18 18 8 9 9 10 13 13 7 15 15 11 16 16 7 11 11 10 17 17 5 14 14 4 7 7 19 20 21 20 21 21 110.2668 107.4831 128.5289 115.2444 116.2264 117.7929 123.1454 119.0617 118.4101 119.5067 122.0832 122.0945 120.7195 117.186 119.3477 119.4076 121.2447 119.3306 121.3924 119.277 121.8089 118.9354 119.2557 123.486 122.7806 113.7332 120.2449 111.2366 128.5186 111.1516 108.5127 111.5841 108.6204 108.1276 108.7761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 23 23 12 12 18 18 6 6 18 18 5 5 9 9 5 5 8 8 10 10 13 13 8 8 13 13 8 8 10 10 6 6 16 16 1 1 7 7 3 3 3 5 5 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 10 10 13 13 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 7 11 4 7 8 9 8 9 3 14 3 14 7 15 7 15 11 16 11 16 6 15 6 15 1 11 1 11 2 4 2 4 10 17 10 17 9 17 9 17 19 20 21 19 20 179.9732 -0.002 0.0132 -179.9572 -179.7268 0.2685 0.0646 -179.9401 -0.3711 179.4612 179.8392 -0.3285 179.9468 -0.0567 -0.0487 179.9478 -179.934 0.0628 0.0612 -179.9419 -0.0133 -180.01 -180.0301 -0.0268 -179.9137 0.062 0.1035 -179.9208 0.3139 -179.6534 -179.7035 0.3292 -0.0125 179.9838 179.9907 -0.0129 179.9251 -0.0712 -0.05 179.9536 115.9233 -3.4564 -123.291 -63.9103 176.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,9,11,8,12,6,7,10,13,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,14.1/rA:23OOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s1s7;s9s10;s3s5;s2s4s7;s12;s8;s9;s11;s5;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.090181 0.000000 6.514486 7.068418 0.000000 2.757435 2.273006 7.703969 0.000000 5.547771 4.962898 2.357707 5.965806 0.000000 4.152603 4.100092 3.011054 4.767253 1.395184 0.000000 2.398794 2.341357 5.349215 2.392536 3.691077 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13225 0.85944 0.95045 0.88335 1.14360 1.02950 1.30605 0.35684 0.20508 0.50854 1.13227 0.85947 0.94858 0.87134 1.17570 1.06079 1.24556 0.38730 0.26374 0.48117 1.13245 0.85924 0.97206 0.84253 1.30635 1.08574 1.01521 0.41825 0.21755 0.37673 1.13251 0.85917 0.97578 0.85284 1.10034 1.25105 1.03534 0.23998 0.41908 0.34847 1.15911 0.83113 0.82272 0.73868 0.97711 0.98666 1.17395 0.09107 0.18345 0.48702 1.17428 0.81406 0.76407 0.24626 0.85903 0.93176 0.83223 -0.12257 -0.24253 0.19728 1.17418 0.81393 0.75284 0.38275 0.91588 0.91328 0.84748 -0.13744 -0.11854 0.23196 1.17428 0.81396 0.74518 0.58041 0.91736 0.94834 0.78665 0.13468 0.20936 0.24040 1.17431 0.81402 0.75408 0.53882 0.96785 0.92327 0.75361 0.10086 0.09997 0.21836 1.17435 0.81384 0.77519 0.29724 0.82808 0.92955 0.81588 0.07403 -0.05491 0.17875 1.17428 0.81406 0.74522 0.54172 0.92065 0.93203 0.80576 0.05771 0.16609 0.27858 1.17450 0.81417 0.79267 0.21868 0.87143 0.89186 0.73944 0.09232 0.03855 0.15687 1.17451 0.81385 0.80503 0.20011 0.91756 0.81250 0.76337 0.14293 0.13064 0.15083 1.17415 0.81425 0.72704 0.71565 0.91650 0.91452 0.93045 0.21253 0.21335 0.19682 0.51514 0.22346 0.50953 0.17505 0.51773 0.25357 0.49974 0.18665 0.51009 0.25215 0.50754 0.22395 0.51039 0.25420 0.49369 0.14783 0.47676 0.13875 -1.8435 2.4218 -0.5663 3.0959 -93.7000 -60.8667 -83.4331 -10.1084 -5.1700 1.0628 -14.3667 18.4666 -4.0998 -10.1084 -5.1700 1.0628 -28.4788 -21.5263 1.2303 48.2996 64.5347 -18.6582 2.6759 -0.2038 -1.9565 -2.8895 -3656.6551 -674.0490 -108.4966 -34.5293 -91.5945 14.5883 3.4519 4.5115 -0.3833 -578.8821 -591.9125 -170.7203 -19.6261 -12.0958 7.0674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,9,11,8,12,6,7,10,13,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,14.1/rA:23OOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s1s7;s9s10;s3s5;s2s4s7;s12;s8;s9;s11;s5;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.301898 0.000000 6.644490 7.035983 0.000000 2.769195 2.318384 7.867233 0.000000 5.667769 4.882209 2.347373 6.125811 0.000000 4.244293 4.108992 2.984663 4.930798 1.425123 0.000000 2.436795 2.398696 5.400834 2.466738 3.751692 2.476866 0.000000 3.720148 2.700314 4.375665 3.698855 2.428844 1.411521 1.419117 0.000000 3.742543 5.010547 2.901954 5.229718 2.504524 1.422797 2.856949 2.442912 0.000000 1.395079 3.746069 5.345083 3.031670 4.272971 2.849227 1.428194 2.445859 2.466059 0.000000 2.452966 4.848085 4.256514 4.441887 3.767962 2.440334 2.455689 2.796759 1.404374 1.417808 0.000000 6.667306 6.279404 1.266339 7.437976 1.397674 2.542825 5.008353 3.769730 3.075248 5.289878 4.474978 0.000000 2.900724 1.420976 6.798838 1.250986 4.934384 3.821664 1.485167 2.509130 4.341656 2.549257 3.833496 6.276650 0.000000 8.066575 7.063654 2.457287 8.535892 2.451878 3.838966 6.198930 4.842855 4.578128 6.674304 5.966396 1.529035 7.318468 0.000000 4.585056 2.254271 4.902609 3.920228 2.654559 2.183926 2.152182 1.094726 3.443662 3.424393 3.891230 4.050191 2.669853 4.819422 0.000000 4.630535 6.064639 2.184084 6.308515 2.748559 2.177139 3.948174 3.429868 1.091254 3.457794 2.180121 2.783086 5.432753 4.303127 4.346018 0.000000 2.691196 5.844959 4.685831 5.139234 4.659595 3.431805 3.448749 3.894746 2.161009 2.176546 1.097993 5.153034 4.721273 6.678541 4.989217 2.501792 0.000000 6.137989 4.553296 3.223399 6.140936 1.022954 2.078675 3.958085 2.540227 3.383169 4.769350 4.518992 2.064848 4.899448 2.511842 2.318130 3.752461 5.492067 0.000000 8.337712 7.017978 3.160581 8.613608 2.782717 4.149646 6.366762 4.993423 5.013562 6.953804 6.356809 2.186676 7.386020 1.105981 4.837497 4.845141 7.121971 2.610584 0.000000 8.813107 8.116053 2.564578 9.493532 3.367955 4.667939 7.104023 5.795672 5.173567 7.437403 6.577763 2.147950 8.296277 1.099262 5.863869 4.684024 7.162052 3.579212 1.791075 0.000000 8.316312 6.940683 3.203886 8.556152 2.738317 4.117568 6.320666 4.938470 5.011870 6.930076 6.352726 2.192005 7.325634 1.105848 4.759987 4.865438 7.131909 2.524160 1.790855 1.792713 0.000000 0.991284 5.275353 6.739099 3.727977 6.097661 4.683864 3.267233 4.416831 3.892180 1.971536 2.492798 6.943882 3.884388 8.409453 5.370448 4.607120 2.300000 6.690296 8.738056 9.062839 8.728861 0.000000 4.811967 0.994359 8.029748 2.353545 5.860675 5.101287 3.246338 3.691135 5.963955 4.490641 5.697015 7.258329 1.963900 7.993221 3.215691 7.029399 6.644630 5.482162 7.909855 9.057778 7.828522 5.803039 0.000000 1.4095006 0.3537928 0.2833202 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4756 LenP2D= 16247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.79D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.822691670161 -702.698510149258 0.124181520903 -703.022763650826 -0.324253501568 -703.095157257290 -0.072393606464 -703.152765946944 -0.057608689654 -703.157837593793 -0.005071646850 -703.158938291492 -0.001100697699 -703.159013734801 -0.000075443309 -703.159030416791 -0.000016681990 -703.159031974685 -0.000001557894 -703.158958363388 0.000073611297 -703.158958524199 -0.000000160811 -703.158958533876 -0.000000009677 -703.158958602152 -0.000000068276 -703.158958612731 -0.000000010580 -703.158958613032 -0.000000000301 -703.158958613062 -0.000000000030 -703.158958613059 0.000000000003 -703.158958613047 0.000000000012 -703.158958613 19 7.009643856830e+02 -3.353660540099e+03 1.095913755488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.25292032e-01 9.52815932e-01 -2.22781329e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027715304 0.004311412 -0.001224665 -0.015971832 0.028566329 -0.015629333 -0.001893976 -0.054161812 -0.002854363 0.029210483 -0.005370505 0.010997247 -0.011326807 0.005211822 0.000704449 -0.007671747 -0.002857871 0.000458013 0.001575887 0.012557557 -0.001946545 -0.009942618 0.004464187 -0.000297584 0.006692533 -0.028481356 -0.001882430 -0.005191810 -0.011245685 0.003033989 -0.011006257 0.004154689 0.000096528 0.003614527 0.047408573 0.002625151 0.001003066 -0.014531413 0.005469333 -0.004178436 0.004375247 -0.000184582 0.004386690 0.004852359 -0.001283830 -0.010816232 0.004456703 0.000281210 0.000823198 -0.007049909 -0.000469841 -0.002993461 0.003833512 0.000000877 -0.001651367 0.006695043 0.005456473 -0.002459359 -0.002000542 -0.000027071 -0.001486126 0.007584727 -0.004362051 0.001668775 -0.016324043 -0.001232392 0.009899565 0.003550975 0.002271418 0.054161812 0.012668029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.175165716560 -703.175176073211 -0.000010356651 -703.175175396666 0.000000676545 -703.175176203419 -0.000000806753 -703.175176210282 -0.000000006863 -703.175176221170 -0.000000010888 -703.175176221508 -0.000000000338 -703.175176221530 -0.000000000023 -703.175176221532 -0.000000000002 -703.175176222 9 6.999796654401e+02 -3.323696067477e+03 1.081563324810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805596 -18.803735 -18.760115 -18.747497 -14.053767 -10.035711 -10.018327 -9.989623 -9.966807 -9.939895 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85937 0.95418 0.89846 1.11742 1.02803 1.30250 0.35552 0.21659 0.51349 1.13236 0.85940 0.95084 0.89607 1.15724 1.01016 1.27559 0.39339 0.25972 0.53037 1.13252 0.85920 0.97298 0.86325 1.30931 1.05175 1.01755 0.43771 0.22796 0.38997 1.13255 0.85911 0.97944 0.85547 1.06779 1.28951 1.01130 0.21603 0.43234 0.37133 1.15914 0.83112 0.82362 0.74684 0.96998 0.98200 1.16833 0.09374 0.18803 0.48565 1.17434 0.81411 0.76117 0.29404 0.84271 0.91899 0.82450 -0.11964 -0.25941 0.20457 1.17427 0.81397 0.74822 0.44622 0.89959 0.89452 0.83779 -0.13714 -0.12246 0.24687 1.17433 0.81396 0.74522 0.61293 0.90665 0.95164 0.76815 0.13019 0.21065 0.24055 1.17438 0.81404 0.75575 0.55543 0.96317 0.90891 0.74236 0.10555 0.09175 0.21953 1.17445 0.81389 0.77277 0.35272 0.81211 0.91421 0.80087 0.06056 -0.03228 0.18756 1.17432 0.81411 0.74490 0.54641 0.90599 0.92813 0.80324 0.02435 0.15346 0.27918 1.17458 0.81419 0.79371 0.24696 0.85841 0.87980 0.72982 0.09053 0.03291 0.16466 1.17463 0.81387 0.80341 0.24640 0.90449 0.80134 0.73450 0.11994 0.11728 0.17866 1.17419 0.81430 0.72463 0.72675 0.90951 0.90451 0.92571 0.21159 0.20506 0.20252 0.50979 0.21212 0.50330 0.18078 0.51220 0.26487 0.49695 0.18735 0.50462 0.25486 0.50474 0.22550 0.50529 0.25915 0.48396 0.15728 0.47263 0.14389 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C H H H H H H H H H -0.377886 -0.465139 -0.262200 -0.214874 -0.448461 0.544613 0.198135 -0.554262 -0.330880 0.143148 -0.374087 0.214446 0.105477 -0.798768 0.278089 0.315922 0.222933 0.315704 0.240530 0.269759 0.235555 0.358763 0.383485 0.00000 -7.76377832e-01 8.38581576e-01 2.53816788e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9734 2.1315 0.0645 2.9054 -95.2162 -60.8960 -83.1089 -12.5246 0.1858 0.2458 -15.4758 18.8443 -3.3685 -12.5246 0.1858 0.2458 -44.4485 -23.8149 6.2045 47.9298 64.7242 4.0533 5.4313 1.6381 0.5210 -0.8292 -3816.6575 -730.4223 -89.5963 -69.8497 38.4962 14.6936 -1.3253 30.2260 -2.4959 -587.2169 -598.0245 -181.0929 0.9742 6.6170 12.9141 0 -703.1751762 5.944E-9 7.152E-5 -11.5058981,14.0103079,-2.5044098,-9.3117093,0.1381572,0.1827119 C01 [X(C9H9N1O4)] -0.7763778 0.8385816 0.0253817 @ -0.000018305 -0.000089412 -0.000019487 0.000021687 0.000087153 -0.000004609 -0.000031190 -0.000090546 0.000128999 -0.000105353 0.000063517 0.000021068 -0.000169339 -0.000091722 0.000011121 0.000084089 -0.000021261 0.000006826 0.000118649 0.000106458 0.000004757 -0.000007784 0.000016251 -0.000006708 -0.000038913 0.000075280 0.000006421 -0.000054782 0.000082043 -0.000006603 0.000084852 -0.000038678 -0.000000415 0.000139294 0.000238253 -0.000233487 0.000017044 -0.000200630 -0.000017573 0.000022979 -0.000109187 0.000026159 -0.000017641 -0.000020904 0.000014865 0.000004302 0.000001384 0.000001186 -0.000006016 0.000025461 0.000006705 0.000022396 -0.000014227 0.000014783 -0.000031352 -0.000019118 0.000002257 0.000019722 0.000015339 -0.000009187 0.000005777 0.000010123 0.000047322 0.000005616 0.000018946 0.000004413 -0.000065732 -0.000044521 0.000001187 186.10059999999993 AuxInfo=1/0/N:14,9,11,8,12,6,7,10,13,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,14.1/rA:23OOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s1s7;s9s10;s3s5;s2s4s7;s12;s8;s9;s11;s5;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000065512 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:14,9,11,8,12,6,7,10,13,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,14.1/rA:23OOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s1s7;s9s10;s3s5;s2s4s7;s12;s8;s9;s11;s5;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14302.inp" -scrdir="/scratch/" chk=000065512-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 000065512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000075 0.107016 0.025830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.770503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.9778952221 158 372 158 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,9,11,8,12,6,7,10,13,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,14.1/rA:23OOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s1s7;s9s10;s3s5;s2s4s7;s12;s8;s9;s11;s5;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.301897 0.000000 6.644490 7.035983 0.000000 2.769196 2.318384 7.867233 0.000000 5.667769 4.882210 2.347373 6.125812 0.000000 4.244293 4.108993 2.984663 4.930799 1.425124 0.000000 2.436795 2.398696 5.400834 2.466739 3.751692 2.476866 0.000000 3.720148 2.700314 4.375665 3.698855 2.428844 1.411521 1.419117 0.000000 3.742543 5.010548 2.901953 5.229719 2.504524 1.422797 2.856949 2.442912 0.000000 1.395078 3.746069 5.345082 3.031670 4.272972 2.849227 1.428194 2.445858 2.466060 0.000000 2.452965 4.848085 4.256514 4.441888 3.767963 2.440334 2.455688 2.796758 1.404375 1.417808 0.000000 6.667305 6.279404 1.266340 7.437976 1.397673 2.542825 5.008353 3.769729 3.075247 5.289878 4.474978 0.000000 2.900723 1.420977 6.798838 1.250986 4.934385 3.821664 1.485167 2.509130 4.341656 2.549257 3.833496 6.276650 0.000000 8.066575 7.063655 2.457287 8.535892 2.451878 3.838966 6.198930 4.842855 4.578128 6.674304 5.966396 1.529035 7.318468 0.000000 4.585055 2.254271 4.902609 3.920228 2.654559 2.183926 2.152182 1.094726 3.443661 3.424393 3.891229 4.050191 2.669854 4.819422 0.000000 4.630535 6.064639 2.184084 6.308516 2.748560 2.177139 3.948174 3.429869 1.091254 3.457794 2.180121 2.783087 5.432753 4.303128 4.346018 0.000000 2.691196 5.844959 4.685830 5.139235 4.659595 3.431805 3.448749 3.894746 2.161009 2.176546 1.097993 5.153034 4.721273 6.678541 4.989217 2.501792 0.000000 6.137989 4.553297 3.223399 6.140937 1.022954 2.078675 3.958085 2.540227 3.383169 4.769350 4.518992 2.064847 4.899449 2.511842 2.318130 3.752462 5.492067 0.000000 8.337711 7.017978 3.160581 8.613608 2.782716 4.149646 6.366762 4.993422 5.013561 6.953803 6.356808 2.186675 7.386020 1.105981 4.837497 4.845141 7.121971 2.610583 0.000000 8.813106 8.116053 2.564578 9.493532 3.367955 4.667939 7.104022 5.795671 5.173566 7.437403 6.577762 2.147950 8.296277 1.099261 5.863868 4.684024 7.162052 3.579211 1.791075 0.000000 8.316312 6.940683 3.203887 8.556152 2.738316 4.117567 6.320666 4.938470 5.011870 6.930076 6.352726 2.192005 7.325634 1.105849 4.759987 4.865438 7.131909 2.524160 1.790855 1.792714 0.000000 0.991284 5.275353 6.739098 3.727977 6.097661 4.683864 3.267233 4.416830 3.892180 1.971536 2.492798 6.943882 3.884387 8.409454 5.370447 4.607120 2.300000 6.690296 8.738056 9.062839 8.728861 0.000000 4.811967 0.994359 8.029748 2.353544 5.860675 5.101288 3.246338 3.691135 5.963955 4.490641 5.697015 7.258328 1.963900 7.993222 3.215691 7.029399 6.644630 5.482163 7.909855 9.057777 7.828522 5.803038 0.000000 C9H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,9,11,8,12,6,7,10,13,5,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,14.1/rA:23OOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s6s7;s6;s1s7;s9s10;s3s5;s2s4s7;s12;s8;s9;s11;s5;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4095007 0.3537928 0.2833202 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= 5253 NPrTT= 27349 LenC2= 4756 LenP2D= 16247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.79D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.843409480955 -702.656534931231 0.186874549724 -703.036778958494 -0.380244027263 -703.070188873519 -0.033409915025 -703.163211753744 -0.093022880225 -703.172761396831 -0.009549643087 -703.174931559817 -0.002170162987 -703.175095466861 -0.000163907044 -703.175125636185 -0.000030169323 -703.175128454910 -0.000002818725 -703.175184137099 -0.000055682189 -703.175184141752 -0.000000004653 -703.175184270998 -0.000000129247 -703.175184291382 -0.000000020383 -703.175184310777 -0.000000019395 -703.175184311416 -0.000000000639 -703.175184311451 -0.000000000035 -703.175184311460 -0.000000000009 -703.175184311461 -0.000000000002 -703.175184311 19 6.999796590246e+02 -3.323696071211e+03 1.081563332653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 4.60D+02 1.53D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.13D+02 2.93D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 9.96D-01 1.26D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 5.54D-04 3.19D-03. 56 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 8.20D-08 3.46D-05. 13 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 9.94D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.73D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.027 -1.834 135.702 0.053 -0.029 52.647 362.270 2.768 287.583 0.012 -0.022 77.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT904.200S 2017-05-29T20:07:14.000+02:00 -18.80560 -18.80374 -18.76011 -18.74750 -14.05377 -10.03571 -10.01833 -9.98962 -9.96681 -9.93990 -9.92736 -9.92581 -9.92245 -9.91350 -1.00894 -0.98759 -0.96101 -0.92802 -0.87450 -0.79328 -0.71749 -0.70680 -0.66835 -0.61538 -0.59112 -0.57216 -0.52646 -0.51193 -0.49568 -0.45659 -0.42813 -0.42521 -0.41738 -0.40738 -0.40205 -0.40037 -0.38983 -0.36762 -0.36491 -0.35483 -0.35112 -0.34256 -0.33469 -0.31493 -0.31079 -0.27012 -0.26153 -0.24762 -0.22478 -0.21361 -0.19632 -0.09071 -0.05731 -0.02477 0.01157 0.02060 0.04049 0.04248 0.08211 0.09288 0.10557 0.12074 0.12565 0.14306 0.14460 0.15691 0.16898 0.17298 0.17907 0.19860 0.21135 0.21786 0.24081 0.24345 0.25030 0.25702 0.26310 0.27661 0.27928 0.29143 0.30349 0.30485 0.33397 0.33716 0.33797 0.34218 0.36807 0.37366 0.37900 0.38683 0.40483 0.40634 0.41047 0.42889 0.43206 0.44822 0.47065 0.48895 0.49195 0.49811 0.52133 0.55623 0.57597 0.59186 0.60714 0.62835 0.63781 0.65137 0.65722 0.67320 0.68445 0.71244 0.75451 0.76005 0.77788 0.78332 0.79409 0.80325 0.81028 0.82380 0.86325 0.88308 0.92032 0.93536 0.94695 0.97362 1.00620 1.03245 1.04283 1.06266 1.08604 1.10712 1.13850 1.16986 1.17683 1.22563 1.26410 1.34643 1.38433 1.45053 1.59276 1.66357 1.72548 1.73161 22.24173 22.40198 22.48802 22.55623 22.57438 22.60123 22.65629 22.69646 22.76189 31.48201 41.46199 41.51110 41.53402 41.55045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C H H H H H H H H H -0.377891 -0.465139 -0.262205 -0.214874 -0.448422 0.544639 0.198136 -0.554355 -0.330865 0.143193 -0.374110 0.214433 0.105492 -0.798774 0.278107 0.315899 0.222936 0.315701 0.240529 0.269763 0.235557 0.358763 0.383488 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 O O O O N C C C C C C C C C -0.019128 -0.081651 -0.262205 -0.214874 -0.132721 0.544639 0.198136 -0.276249 -0.014966 0.143193 -0.151174 0.214433 0.105492 -0.052925 0.00000 7.99713734e-01 -8.16693512e-01 7.54812302e-03 1.91026889e+02 -1.83390223e+00 1.35702194e+02 5.28886054e-02 -2.86522134e-02 5.26472547e+01 -75.5048 -3.5043 -0.0004 0.0004 0.0005 3.4061 8.2342 37.4642 53.2305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.4964 37.4442 53.2152 72.8783 122.4564 128.9385 192.3128 202.7111 281.7844 304.6562 365.2604 370.6210 390.0919 401.7833 424.0279 497.4933 508.0560 543.8170 577.9964 594.2529 612.6868 633.3578 645.8435 698.0588 734.3831 764.5831 778.8246 827.6016 877.0722 924.9797 951.5992 976.9243 980.2146 999.7629 1030.4429 1093.0224 1149.2017 1169.1460 1221.0289 1252.0748 1266.7559 1297.3472 1319.8587 1370.5093 1376.5622 1412.2420 1449.0311 1468.3486 1495.6799 1521.0871 1598.7444 1622.7988 1631.1930 1659.1440 2987.7455 3072.6767 3119.5150 3136.2230 3154.4610 3194.4860 3524.7960 3534.5638 3551.4888 1.0612 11.8011 7.0886 4.0361 5.2079 4.5305 4.8734 7.4499 9.4010 4.0041 6.4661 4.8333 8.9923 1.1373 3.0185 4.4008 4.5635 2.3099 2.1804 1.6753 5.4038 5.4897 1.2216 4.5263 5.9667 4.4897 5.3981 1.4901 5.2902 1.5713 5.0891 3.2938 1.3152 1.8919 1.6591 1.9251 1.4308 1.1763 3.2234 2.1213 1.7545 2.1439 2.2383 3.2765 1.3323 6.4556 1.1231 1.0473 2.9238 2.1006 6.5906 6.8506 4.8881 8.5831 1.0384 1.0984 1.0908 1.0979 1.0918 1.0948 1.0766 1.0642 1.0659 0.0036 0.0097 0.0118 0.0126 0.0460 0.0444 0.1062 0.1804 0.4398 0.2190 0.5083 0.3912 0.8062 0.1082 0.3198 0.6417 0.6940 0.4025 0.4292 0.3486 1.1952 1.2975 0.3002 1.2995 1.8960 1.5464 1.9292 0.6013 2.3977 0.7921 2.7152 1.8521 0.7445 1.1141 1.0380 1.3551 1.1133 0.9473 2.8315 1.9593 1.6588 2.1260 2.2974 3.6259 1.4875 7.5859 1.3893 1.3304 3.8537 2.8635 9.9251 10.6294 7.6631 13.9208 5.4611 6.1100 6.2542 6.3623 6.4008 6.5826 7.8809 7.8333 7.9210 0.0320 1.5888 8.4951 2.6941 4.9742 4.6008 3.3711 9.0188 1.9716 0.4517 1.2532 0.2716 5.6515 130.4533 1.5619 21.5179 34.6784 0.5352 47.1469 158.1798 28.1953 5.6460 44.5432 17.6315 2.5233 9.0070 20.8211 54.0738 23.4157 31.6406 35.8848 209.3901 2.5745 35.9416 8.4028 141.3148 212.3896 28.1217 59.2938 42.4940 2.0672 92.4202 122.6349 59.6659 61.3316 5.6949 66.4929 20.1451 460.9216 94.1550 10.9818 85.4293 159.3848 278.1972 8.4884 15.0460 15.2856 7.0726 5.6720 9.6811 14.0120 41.8717 43.3283 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 -0.32 -0.42 -0.31 0.02 0.02 0.51 0.28 0.38 -0.37 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.49 0.00 0.00 -0.07 0.00 0.00 -0.64 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.16 0.00 0.00 0.00 0.07 0.02 -0.11 0.00 0.00 -0.21 -0.06 -0.02 -0.10 0.00 0.00 0.20 0.00 0.00 0.33 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.48 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 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