Gaussian 09 GINC-KIMIK2024 CBGUSER 000237335 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:21OO1NN2C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s1s2s3;s1;s5;s9;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27885.inp" -scrdir="/scratch/" chk=000237335.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 000237335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 5 6 7 9 9 9 10 10 10 11 11 11 8 9 8 6 7 8 5 7 6 10 12 13 11 14 15 16 17 18 19 20 21 1.3672 1.4821 1.2091 1.4271 1.437 1.4195 1.4232 1.3297 1.384 1.4754 1.0739 1.0831 1.5106 1.1037 1.1037 1.1031 1.0973 1.1031 1.0979 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 5 4 4 6 3 3 5 3 3 4 1 1 2 1 1 1 11 11 14 5 5 5 16 16 17 9 9 9 19 19 20 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 7 8 8 7 6 10 10 5 12 12 4 13 13 2 3 3 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 115.3343 106.5106 127.2514 126.238 107.5689 109.8624 120.8064 129.3312 106.1811 121.6141 132.2049 109.877 121.7764 128.3466 125.2847 109.6632 125.0521 102.9826 107.4829 107.4847 113.934 113.934 110.3576 110.9766 112.4431 110.9842 107.952 106.272 107.9503 111.1319 111.6286 111.6287 107.7876 107.7879 106.6499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 7 7 8 8 6 6 8 8 6 6 7 7 7 7 5 5 4 4 10 10 4 4 4 6 6 6 1 1 1 14 14 14 15 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 3 11 14 15 5 12 5 12 4 13 4 13 1 2 1 2 6 10 3 13 3 12 3 12 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -0.0057 -179.9886 179.9892 -59.4066 59.3841 0.0072 -179.9958 -179.9961 0.0009 -0.0138 -179.9977 179.9895 0.0056 -0.0022 -179.9852 179.9939 0.011 -0.0099 -179.9935 0.0144 179.997 0.0012 -179.9953 179.983 -0.0136 59.4061 -179.5624 -58.5276 -120.5739 0.4576 121.4923 -179.9988 -59.6295 59.6314 63.9206 -175.7101 -56.4492 -63.9161 56.4532 175.7141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3488 LenP2D= 12198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.84D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00606 0.00626 0.01075 0.01310 0.01434 0.01454 0.01653 0.01664 0.01912 0.01988 0.02125 0.05427 0.05564 0.05795 0.05876 0.06588 0.07372 0.07518 0.11109 0.13475 0.14602 0.15411 0.16000 0.16000 0.16003 0.16025 0.16039 0.16154 0.22043 0.23493 0.23804 0.24454 0.24945 0.25005 0.25986 0.27504 0.31518 0.33263 0.33272 0.33279 0.33340 0.33650 0.33723 0.33922 0.33960 0.35383 0.35594 0.36170 0.36644 0.37271 0.39417 0.41413 0.42861 0.46671 0.50576 0.56276 0.87970 RFO step: Lambda=-9.69824506D-08. 1 2 0.00057361 0.00000019 0.00000018 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.61988 2.83536 2.36197 2.67791 2.66815 2.67291 2.69599 2.52062 2.62512 2.83377 2.04875 2.05322 2.87918 2.08730 2.08730 2.08819 2.08391 2.08809 2.08828 2.08458 2.08458 2.00939 1.86369 2.24598 2.17352 1.85247 1.91851 2.10826 2.25641 1.84979 2.11897 2.31442 1.94032 2.12288 2.21999 2.19417 1.92309 2.16592 1.86116 1.88495 1.88495 1.96820 1.96820 1.89279 1.93132 1.94300 1.93101 1.89364 1.86881 1.89391 1.91065 1.93851 1.93851 1.88983 1.88983 1.89521 0.00021 3.14139 -3.14157 -1.02181 1.02185 0.00004 -3.14144 3.14145 -0.00002 -0.00020 3.14151 3.14157 0.00009 0.00032 3.14150 -3.14149 -0.00030 -0.00023 -3.14146 0.00026 -3.14145 0.00011 3.14157 3.14130 -0.00042 1.03958 -3.13627 -1.02880 -2.10157 0.00577 2.11324 -3.14159 -1.05558 1.05559 1.07562 -3.12156 -1.01039 -1.07561 1.01039 3.12157 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00009 -0.00004 -0.00009 -0.00004 0.00002 0.00004 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00005 0.00005 0.00001 -0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00010 -0.00003 -0.00005 -0.00009 0.00002 0.00020 -0.00002 -0.00012 0.00002 0.00002 0.00006 0.00003 0.00001 0.00002 0.00002 0.00005 0.00005 0.00004 -0.00002 0.00007 0.00007 -0.00011 0.00002 0.00000 -0.00002 0.00005 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00013 0.00016 0.00016 -0.00016 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00006 0.00003 0.00005 -0.00005 -0.00007 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00009 0.00010 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 0.00011 -0.00010 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00008 0.00008 0.00009 0.00007 0.00008 0.00008 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00021 -0.00010 -0.00001 0.00011 0.00000 0.00000 -0.00007 -0.00004 -0.00009 0.00002 0.00006 0.00001 -0.00010 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00007 0.00007 0.00019 -0.00013 -0.00016 0.00029 -0.00008 0.00008 -0.00009 0.00001 0.00001 -0.00016 0.00014 0.00013 0.00009 -0.00021 0.00002 0.00001 -0.00003 -0.00012 -0.00004 -0.00004 0.00006 0.00006 0.00008 0.00005 0.00008 0.00006 -0.00004 -0.00011 -0.00006 0.00016 0.00000 0.00000 -0.00005 -0.00005 -0.00007 -0.00023 0.00021 0.00004 0.00001 0.00006 -0.00027 -0.00030 -0.00008 -0.00011 0.00071 0.00005 0.00053 -0.00013 -0.00030 0.00014 -0.00008 0.00036 0.00066 0.00046 -0.00083 -0.00013 -0.00022 -0.00019 0.00000 0.00003 -0.00040 -0.00035 -0.00033 -0.00064 -0.00060 -0.00058 0.00000 0.00004 -0.00004 0.00009 0.00014 0.00005 -0.00010 -0.00006 -0.00014 -0.00011 -0.00013 -0.00006 0.00002 0.00002 0.00020 -0.00010 -0.00017 -0.00007 0.00004 0.00011 0.00005 -0.00010 0.00002 0.00002 0.00008 0.00006 0.00008 -0.00003 0.00014 0.00014 0.00007 -0.00011 -0.00016 0.00027 -0.00003 0.00003 -0.00008 0.00004 0.00001 -0.00013 0.00012 0.00010 -0.00004 -0.00006 0.00019 -0.00014 -0.00004 -0.00015 -0.00003 -0.00003 0.00005 0.00005 0.00010 0.00011 0.00011 0.00012 -0.00008 -0.00018 -0.00010 0.00015 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00033 0.00032 0.00003 -0.00001 0.00007 -0.00025 -0.00029 -0.00007 -0.00011 0.00070 0.00004 0.00053 -0.00013 -0.00039 0.00024 -0.00018 0.00045 0.00067 0.00047 -0.00083 -0.00013 -0.00025 -0.00020 -0.00002 0.00003 -0.00032 -0.00027 -0.00025 -0.00057 -0.00052 -0.00049 0.00000 0.00006 -0.00007 0.00010 0.00017 0.00004 -0.00011 -0.00004 -0.00017 2.61977 2.83523 2.36191 2.67794 2.66817 2.67311 2.69589 2.52045 2.62504 2.83381 2.04886 2.05326 2.87908 2.08732 2.08732 2.08827 2.08397 2.08817 2.08826 2.08473 2.08472 2.00946 1.86357 2.24582 2.17379 1.85245 1.91854 2.10819 2.25645 1.84980 2.11884 2.31455 1.94041 2.12284 2.21993 2.19436 1.92294 2.16588 1.86101 1.88492 1.88492 1.96825 1.96825 1.89288 1.93143 1.94311 1.93112 1.89356 1.86863 1.89381 1.91080 1.93849 1.93849 1.88982 1.88982 1.89512 -0.00011 -3.14147 -3.14154 -1.02182 1.02192 -0.00020 3.14146 3.14139 -0.00013 0.00050 3.14155 -3.14109 -0.00004 -0.00007 -3.14144 3.14152 0.00015 0.00044 -3.14099 -0.00057 -3.14158 -0.00014 3.14137 3.14128 -0.00040 1.03926 -3.13654 -1.02904 -2.10214 0.00525 2.11274 -3.14159 -1.05552 1.05552 1.07572 -3.12139 -1.01035 -1.07572 1.01035 3.12140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000023 0.001849 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.179323e-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 1 1 2 3 3 3 4 4 5 5 6 7 9 9 9 10 10 10 11 11 11 8 9 8 6 7 8 5 7 6 10 12 13 11 14 15 16 17 18 19 20 21 1.3864 1.5004 1.2499 1.4171 1.4119 1.4144 1.4267 1.3339 1.3892 1.4996 1.0842 1.0865 1.5236 1.1045 1.1045 1.105 1.1028 1.105 1.1051 1.1031 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 6 6 7 5 4 4 6 3 3 5 3 3 4 1 1 2 1 1 1 11 11 14 5 5 5 16 16 17 9 9 9 19 19 20 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 7 8 8 7 6 10 10 5 12 12 4 13 13 2 3 3 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 115.1295 106.7814 128.6851 124.5335 106.139 109.9225 120.7945 129.2829 105.985 121.4082 132.6067 111.172 121.6319 127.196 125.7169 110.1848 124.0983 106.6366 107.9999 107.9997 112.7694 112.7696 108.4488 110.6563 111.3256 110.6385 108.4977 107.0748 108.5132 109.472 111.0686 111.0685 108.2792 108.2792 108.5873 -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 = 0.0|-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 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 9 9 8 8 8 7 7 8 8 6 6 8 8 6 6 7 7 7 7 5 5 4 4 10 10 4 4 4 6 6 6 1 1 1 14 14 14 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 3 11 14 15 5 12 5 12 4 13 4 13 1 2 1 2 6 10 3 13 3 12 3 12 16 17 18 16 17 18 19 20 21 19 20 21 19 20 0.0122 -180.0114 -179.9987 -58.5452 58.5477 0.0025 180.009 179.9921 -0.0014 -0.0112 179.9951 -180.0014 0.005 0.0181 -180.005 180.006 -0.0171 -0.0132 -179.9924 0.0148 -179.9919 0.0063 179.9988 179.9833 -0.0242 59.5638 -179.6948 -58.9457 -120.4111 0.3304 121.0795 -179.9998 -60.4806 60.481 61.6283 -178.8524 -57.8909 -61.628 57.8912 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:21OO1NN2C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s1s2s3;s1;s5;s9;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289274 0.000000 2.278152 2.334143 0.000000 4.509050 4.244198 2.265501 0.000000 4.086708 4.569186 2.247912 1.423206 0.000000 2.747544 3.658695 1.427147 2.297715 1.384013 0.000000 3.665030 2.968176 1.436999 1.329725 2.221751 2.295074 0.000000 1.367151 1.209112 1.419462 3.630574 3.631370 2.550310 2.547825 0.000000 1.482097 2.722695 3.647961 5.911689 5.566815 4.228716 4.939155 2.408273 0.000000 5.318357 6.031722 3.700109 2.520577 1.475448 2.584751 3.617125 5.046449 6.792930 0.000000 2.341891 4.175505 4.601744 6.781183 6.146012 4.762193 6.005289 3.622491 1.510596 7.158030 0.000000 2.504874 4.061013 2.190119 3.355097 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0.08483 -0.03924 0.02652 0.05709 -0.09103 -0.00122 0.10654 -0.10582 0.01131 0.17631 -0.05877 0.03444 0.01503 0.01150 0.00436 0.00066 0.00362 0.00536 0.00334 -0.05127 -0.01396 -0.00903 -0.01755 -0.00595 -0.01329 0.01063 0.00432 0.13383 -0.01793 -0.03673 -0.00721 -0.02057 0.06075 -0.05069 0.05752 -0.03474 0.01178 -0.03160 -0.00179 -0.01254 -0.07506 -0.00707 -0.03052 0.01565 -0.02112 -0.02576 0.00219 -0.00611 -0.00953 -0.00296 0.00445 -0.00758 -0.02054 0.01360 0.00182 0.05294 0.04715 -0.01530 -0.04125 -0.01654 0.06291 -0.01180 -0.01546 0.01283 -0.03542 0.01184 0.01677 0.01828 -0.17853 0.13185 -0.14840 -0.03929 -0.17517 -0.03203 -0.07207 -0.14173 -0.07689 0.42066 0.42568 0.16559 0.92839 0.00160 -0.35261 0.47943 0.27516 0.03404 0.25595 0.19118 0.50526 -0.28178 0.06551 -0.06641 -0.04927 -0.11353 0.00155 0.00284 0.01073 0.01535 0.01058 0.00315 -0.00043 0.00296 -0.00024 -0.00348 0.00174 0.00009 0.00002 0.00018 0.00006 0.00073 0.00041 0.00027 0.00022 0.00008 0.00398 0.00008 -0.00380 0.00144 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85931 0.94858 0.89004 1.01326 1.15328 1.27308 0.19974 0.33496 0.47047 1.13245 0.85922 0.97334 0.83706 1.26884 1.09766 1.04563 0.39067 0.23770 0.37500 1.15927 0.83097 0.83866 0.69599 0.97302 0.98786 1.11621 0.08471 0.09886 0.42969 1.15984 0.83028 0.89030 0.77739 1.11502 0.93456 0.85197 0.24004 0.01217 0.29177 1.17440 0.81415 0.76788 0.33438 0.91500 0.84658 0.80922 -0.01082 -0.09960 0.23021 1.17434 0.81420 0.75677 0.47739 0.91701 0.83589 0.85434 0.07257 0.15290 0.25817 1.17444 0.81425 0.78276 0.43205 0.79424 0.94228 0.82236 0.10041 0.10593 0.21360 1.17441 0.81437 0.80345 0.10822 0.85982 0.85954 0.79285 0.06478 0.06742 0.14608 1.17444 0.81419 0.75432 0.59890 0.64858 0.94656 0.98441 0.02078 0.07699 0.20381 1.17415 0.81434 0.72614 0.70188 0.90872 0.90867 0.93661 0.18684 0.18537 0.22675 1.17419 0.81434 0.72696 0.67715 0.92698 0.86787 0.93977 0.20620 0.12168 0.22506 0.51321 0.18518 0.50873 0.20966 0.51315 0.25173 0.51315 0.25173 0.50700 0.25019 0.51174 0.26345 0.50696 0.25007 0.50975 0.27193 0.50971 0.25542 0.50971 0.25542 -3.1589 -2.9851 0.0010 4.3462 -60.8177 -65.5378 -65.0937 -0.4883 0.0011 -0.0003 2.9987 -1.7214 -1.2773 -0.4883 0.0011 -0.0003 -52.0259 2.1298 -0.0076 16.4704 -27.2855 -0.0126 -0.2164 5.6127 -0.0216 -0.0067 -2212.9171 -614.8682 -82.4703 -43.6344 -0.0401 42.0622 0.0460 0.1389 -0.0462 -500.6357 -393.2922 -119.1491 -0.0511 0.0239 -0.7293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:21OO1NN2C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s1s2s3;s1;s5;s9;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346807 0.000000 2.296944 2.354810 0.000000 4.536151 4.217153 2.265629 0.000000 4.125402 4.573360 2.241007 1.426657 0.000000 2.785388 3.686466 1.417091 2.305583 1.389151 0.000000 3.650553 2.918371 1.411925 1.333852 2.207358 2.270912 0.000000 1.386381 1.249902 1.414441 3.615126 3.626809 2.552340 2.501684 0.000000 1.500407 2.774576 3.677306 5.942822 5.621167 4.285667 4.926148 2.437211 0.000000 5.383988 6.063331 3.716472 2.544521 1.499565 2.610803 3.630690 5.068407 6.880516 0.000000 2.425187 4.261756 4.712171 6.917059 6.317966 4.929006 6.075683 3.707903 1.523594 7.374025 0.000000 2.546513 4.112814 2.187420 3.374064 2.268084 1.084152 3.300904 2.871731 3.965605 3.093870 4.287710 0.000000 4.128020 2.718800 2.187047 2.170702 3.270835 3.305027 1.086515 2.793926 5.188966 4.644400 6.501297 4.285346 0.000000 2.120259 2.712119 3.985953 6.198656 6.019182 4.749908 5.103901 2.685161 1.104550 7.329892 2.200909 4.548488 5.228864 0.000000 2.120256 2.712294 3.986080 6.198871 6.019283 4.749963 5.104076 2.685177 1.104550 7.330051 2.200911 4.548420 5.229054 1.792271 0.000000 6.047775 6.581053 4.294286 2.854881 2.153801 3.319298 4.027029 5.655658 7.534273 1.105024 8.062064 3.844266 4.956681 7.856287 8.057314 0.000000 5.362954 6.449673 4.113737 3.463674 2.160449 2.780565 4.364180 5.332536 6.815279 1.102759 7.080629 2.856487 5.431279 7.340070 7.338798 1.791754 0.000000 6.051992 6.581905 4.295392 2.850460 2.153536 3.322404 4.024669 5.657646 7.538792 1.104968 8.068176 3.849707 4.953377 8.060344 7.861123 1.777374 1.791883 0.000000 3.396654 4.902081 5.691615 7.930065 7.394725 6.007799 7.014597 4.565209 2.159865 8.475239 1.105071 5.391631 7.341213 2.548366 2.548366 9.155620 8.184113 9.161740 0.000000 2.681264 4.685138 4.818178 6.924562 6.209881 4.845736 6.196823 3.991997 2.178663 7.157418 1.103114 4.108048 6.715310 3.115225 2.548292 7.951724 6.782951 7.755600 1.789617 0.000000 2.681267 4.685035 4.818073 6.924370 6.209785 4.845685 6.196679 3.991986 2.178662 7.157258 1.103114 4.108127 6.715162 2.548287 3.115226 7.748049 6.784329 7.957380 1.789617 1.791500 0.000000 2.3624908 0.5779315 0.4684971 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3482 LenP2D= 12127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.757450897888 -531.648853844099 0.108597053789 -531.943266371507 -0.294412527408 -531.989170970271 -0.045904598765 -532.014166174469 -0.024995204197 -532.019928319402 -0.005762144934 -532.020301898587 -0.000373579184 -532.020338014831 -0.000036116244 -532.020342876930 -0.000004862099 -532.020397241858 -0.000054364928 -532.020397186746 0.000000055112 -532.020397359736 -0.000000172990 -532.020397382415 -0.000000022680 -532.020397386151 -0.000000003735 -532.020397387117 -0.000000000967 -532.020397387146 -0.000000000029 -532.020397387147 -0.000000000001 -532.020397387146 0.000000000001 -532.020397387 18 5.299107618333e+02 -2.438478533413e+03 7.784110667026e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24279714e+00 -1.17444843e+00 3.89285995e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004079995 -0.011167432 0.000010984 -0.019135575 0.059278349 0.000012223 0.010898211 0.000272546 -0.000001370 0.006156041 0.004242252 -0.000023657 -0.008925674 0.010446929 -0.000036906 -0.000630500 0.014133597 0.000000123 -0.013463971 -0.018187456 0.000046132 0.030113975 -0.041056496 -0.000043065 0.002622114 -0.002421691 0.000003020 0.012479568 -0.007156695 -0.000001650 -0.008215093 -0.007571966 -0.000001239 -0.004998502 -0.005611122 -0.000004747 -0.000015446 0.002369468 -0.000004724 -0.003523929 0.000861257 -0.001275120 -0.003520467 0.000860802 0.001274747 0.000822794 0.000310569 0.001583086 -0.002507369 -0.002805743 -0.000003254 0.000773195 0.000362872 -0.001535393 -0.004846921 0.000785881 0.000000257 0.000919048 0.001028066 -0.003566913 0.000918507 0.001026013 0.003567468 0.059278349 0.011408533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.025624573203 -532.025662012242 -0.000037439039 -532.025661342726 0.000000669517 -532.025662318167 -0.000000975441 -532.025662396471 -0.000000078304 -532.025662405207 -0.000000008737 -532.025662406151 -0.000000000944 -532.025662406228 -0.000000000076 -532.025662406251 -0.000000000023 -532.025662406 9 5.296277129031e+02 -2.429481180890e+03 7.740786354878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.826992 -18.777869 -14.079383 -13.996768 -10.075640 -9.974253 -9.963520 -9.938617 -9.936942 -9.908993 -9.894435 -1.038726 -0.957770 -0.943014 -0.826351 -0.720399 -0.707575 -0.653204 -0.620379 -0.569052 -0.530218 -0.514386 -0.506597 -0.459583 -0.429817 -0.422735 -0.412351 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15.958799 15.959824 15.955238 15.955291 15.956373 15.956473 15.956146 2.418094 2.678696 2.014213 2.088033 1.579946 1.695022 1.608632 1.713185 1.666490 1.572583 1.562581 1.734028 1.239201 1.792342 1.146038 1.846108 1.463661 1.150850 1.655564 1.253918 1.433460 1.215976 1.239743 1.292713 1.991136 2.236176 1.758690 2.473212 1.954622 1.316936 2.047900 2.135293 1.788735 2.338809 1.407554 1.279499 1.232277 1.159297 2.106244 1.807640 1.442054 0.990802 1.148756 1.435884 1.357837 1.126596 1.154890 0.939281 1.529635 1.128991 2.268728 1.213286 1.623680 1.294149 1.426838 1.788588 1.680877 1.336266 1.238037 1.680295 1.215218 2.124381 1.315407 2.217956 1.325049 2.382493 2.502865 2.260279 1.490996 2.821276 2.769363 2.462175 2.938323 2.192771 2.391117 2.093292 2.853091 2.277804 2.189200 2.011929 2.602761 2.598625 2.545462 2.623487 2.752655 2.719448 2.961340 2.786969 2.769716 3.007572 2.948950 2.927007 2.722158 2.776668 2.458210 2.607639 2.535451 2.638982 2.670047 2.807817 2.885738 2.996248 2.806289 2.919752 3.735032 3.854135 5.090136 5.363038 57.394904 57.405424 57.401807 57.402112 57.382115 57.399658 57.387857 80.074458 80.069220 105.849288 105.841292 5.296277129031D+02 PT505.300S 2018-01-10T05:24:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.275084 -0.217569 -0.215251 -0.103335 0.218588 -0.313569 -0.182341 0.309056 -0.222978 -0.769458 -0.680193 0.301614 0.281615 0.235117 0.235124 0.242816 0.224806 0.242975 0.218323 0.234872 0.234872 0.00000 -9.97425 -9.96352 -9.93862 -9.93694 -9.90899 -9.89444 -1.03873 -0.95777 -0.94301 -0.82635 -0.72040 -0.70757 -0.65320 -0.62038 -0.56905 -0.53022 -0.51439 -0.50660 -0.45958 -0.42982 -0.42274 -0.41235 -0.40035 -0.38119 -0.37855 -0.36456 -0.35974 -0.35228 -0.33909 -0.33129 -0.32563 -0.27574 -0.25665 -0.25605 -0.22261 -0.21241 -0.07696 0.00434 0.01344 0.03048 0.07389 0.09020 0.09717 0.10115 0.12415 0.13195 0.13974 0.14499 0.14971 0.16129 0.16367 0.17596 0.17741 0.17768 0.18892 0.21854 0.22618 0.23194 0.24825 0.25515 0.25767 0.26101 0.26735 0.27730 0.28416 0.29181 0.32340 0.32447 0.34187 0.36073 0.36565 0.38298 0.39858 0.41865 0.43141 0.43938 0.46591 0.46976 0.49673 0.51719 0.55152 0.60000 0.60625 0.61025 0.64901 0.68633 0.70087 0.71877 0.75139 0.78056 0.81478 0.81757 0.85216 0.86511 0.88624 0.90496 0.94218 0.97298 1.01168 1.04513 1.05120 1.06235 1.06470 1.06699 1.07924 1.12421 1.21157 1.22796 1.26161 1.29143 1.40446 1.45118 1.64423 1.72400 22.32077 22.38835 22.46066 22.48273 22.60314 22.61311 22.67897 31.44057 31.52518 41.48787 41.52792 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 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85929 0.95020 0.90038 1.00687 1.14140 1.27048 0.20897 0.34370 0.47135 1.13254 0.85915 0.97653 0.85791 1.26891 1.06448 1.04401 0.40909 0.24760 0.38723 1.15924 0.83098 0.84011 0.67918 0.97874 0.99894 1.11640 0.07456 0.08881 0.42365 1.15987 0.83024 0.89272 0.78589 1.10190 0.93823 0.85150 0.22768 0.02353 0.29213 1.17443 0.81416 0.76695 0.35561 0.91070 0.84216 0.80423 -0.01261 -0.09231 0.23235 1.17433 0.81421 0.75560 0.47853 0.90913 0.83883 0.85965 0.06746 0.15380 0.25930 1.17441 0.81425 0.78212 0.42843 0.80688 0.94165 0.82164 0.10442 0.10746 0.21016 1.17449 0.81438 0.80423 0.12876 0.84704 0.84643 0.78236 0.05805 0.05997 0.15479 1.17446 0.81421 0.75238 0.60321 0.64417 0.94113 0.98395 0.02294 0.08374 0.19832 1.17418 0.81435 0.72569 0.70861 0.90029 0.90309 0.93502 0.18499 0.18685 0.22581 1.17421 0.81437 0.72610 0.68386 0.91539 0.86954 0.93853 0.19192 0.12815 0.22781 0.50865 0.19468 0.50728 0.20872 0.51265 0.25152 0.51265 0.25152 0.50636 0.25168 0.50980 0.26832 0.50636 0.25157 0.50644 0.27561 0.50838 0.25849 0.50838 0.25848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.285026 -0.247439 -0.190610 -0.103698 0.204338 -0.310838 -0.191419 0.329517 -0.218507 -0.758881 -0.669879 0.296669 0.284001 0.235829 0.235823 0.241962 0.221879 0.242074 0.217944 0.233129 0.233131 0.00000 -1.28422154e+00 -1.23304485e+00 -2.35681137e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2642 -3.1341 -0.0006 4.5252 -59.6640 -66.3200 -65.2184 -0.6837 -0.0006 -0.0020 4.0702 -2.5859 -1.4843 -0.6837 -0.0006 -0.0020 -59.0076 3.3340 -0.0215 14.6627 -28.0963 -0.0216 -0.9415 5.9892 -0.0224 -0.0068 -2256.3109 -609.2373 -82.8078 -49.5353 -0.0967 33.3950 0.0017 0.0586 -0.0713 -516.6165 -406.1909 -117.8188 -0.0792 0.0127 -1.1363 0 -532.0256624 8.678E-9 4.137E-5 3.0260583,-1.9225496,-1.1035087,-0.5082995,-0.0004395,-0.0015192 C01 [X(C7H10N2O2)] -1.2842215 -1.2330448 -0.0002357 @ 0.000000776 0.000029153 -0.000013597 0.000022310 0.000008253 -0.000019126 0.000059726 0.000053105 -0.000024523 -0.000063314 0.000023203 -0.000027477 -0.000066847 0.000049891 0.000024737 0.000082578 0.000017495 -0.000015061 0.000097732 -0.000124007 0.000027654 -0.000160219 -0.000047817 0.000046900 0.000014571 -0.000024478 -0.000000849 -0.000040851 0.000031224 0.000003089 -0.000015953 0.000089166 -0.000000416 -0.000042850 -0.000024699 0.000000324 0.000001871 0.000017031 0.000001733 0.000006421 0.000003320 0.000010452 0.000005045 0.000002893 -0.000010299 0.000031764 -0.000003503 0.000011327 0.000003659 -0.000027923 0.000003035 0.000027004 -0.000011420 -0.000017989 0.000006999 -0.000006318 0.000000082 0.000014708 -0.000027323 -0.000038402 0.000014870 -0.000027246 0.000038406 144.08709999999996 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:21OO1NN2C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s1s2s3;s1;s5;s9;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000237335 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:21OO1NN2C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s1s2s3;s1;s5;s9;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28313.inp" -scrdir="/scratch/" chk=000237335-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 000237335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000041 0.010571 0.002474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823995e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.7491590346 130 304 130 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:21OO1NN2C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s1s2s3;s1;s5;s9;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346807 0.000000 2.296945 2.354811 0.000000 4.536151 4.217153 2.265629 0.000000 4.125402 4.573360 2.241007 1.426656 0.000000 2.785388 3.686466 1.417091 2.305583 1.389151 0.000000 3.650554 2.918371 1.411925 1.333853 2.207358 2.270912 0.000000 1.386381 1.249902 1.414442 3.615127 3.626809 2.552339 2.501685 0.000000 1.500407 2.774576 3.677306 5.942822 5.621167 4.285667 4.926148 2.437211 0.000000 5.383989 6.063332 3.716472 2.544521 1.499565 2.610804 3.630690 5.068407 6.880516 0.000000 2.425186 4.261756 4.712171 6.917059 6.317965 4.929005 6.075683 3.707902 1.523594 7.374025 0.000000 2.546513 4.112814 2.187420 3.374064 2.268084 1.084152 3.300904 2.871731 3.965604 3.093871 4.287710 0.000000 4.128020 2.718800 2.187046 2.170703 3.270835 3.305027 1.086515 2.793926 5.188966 4.644400 6.501296 4.285346 0.000000 2.120258 2.712119 3.985953 6.198656 6.019182 4.749908 5.103902 2.685161 1.104550 7.329892 2.200908 4.548488 5.228864 0.000000 2.120256 2.712294 3.986080 6.198871 6.019283 4.749963 5.104076 2.685176 1.104550 7.330051 2.200911 4.548420 5.229053 1.792271 0.000000 6.047776 6.581054 4.294287 2.854881 2.153802 3.319299 4.027029 5.655659 7.534273 1.105024 8.062064 3.844266 4.956682 7.856287 8.057314 0.000000 5.362955 6.449673 4.113737 3.463674 2.160449 2.780565 4.364180 5.332536 6.815279 1.102759 7.080629 2.856487 5.431278 7.340070 7.338799 1.791753 0.000000 6.051993 6.581906 4.295392 2.850460 2.153537 3.322405 4.024669 5.657647 7.538793 1.104968 8.068176 3.849708 4.953377 8.060345 7.861124 1.777374 1.791883 0.000000 3.396654 4.902081 5.691615 7.930064 7.394725 6.007799 7.014597 4.565208 2.159865 8.475239 1.105071 5.391630 7.341212 2.548366 2.548367 9.155620 8.184112 9.161740 0.000000 2.681264 4.685138 4.818177 6.924562 6.209881 4.845736 6.196823 3.991996 2.178663 7.157418 1.103115 4.108047 6.715310 3.115225 2.548292 7.951724 6.782951 7.755600 1.789617 0.000000 2.681267 4.685036 4.818074 6.924370 6.209785 4.845684 6.196680 3.991986 2.178663 7.157258 1.103115 4.108126 6.715162 2.548287 3.115227 7.748049 6.784329 7.957381 1.789617 1.791500 0.000000 C7H10N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,10.1/rA:21OO1NN2C3C3C3C3CCCHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s1s2s3;s1;s5;s9;s6;s7;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3624908 0.5779315 0.4684971 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= 3741 NPrTT= 19176 LenC2= 3482 LenP2D= 12127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.761954460404 -531.830132485138 -0.068178024733 -531.908340043686 -0.078207558549 -531.388654195933 0.519685847753 -531.983983611948 -0.595329416014 -532.016069929091 -0.032086317143 -532.025170183021 -0.009100253930 -532.025593855121 -0.000423672099 -532.025607966986 -0.000014111865 -532.025613766869 -0.000005799884 -532.025661087347 -0.000047320478 -532.025661063026 0.000000024322 -532.025661186965 -0.000000123940 -532.025661213095 -0.000000026129 -532.025661226367 -0.000000013272 -532.025661226882 -0.000000000515 -532.025661226905 -0.000000000023 -532.025661226911 -0.000000000006 -532.025661227 18 5.296277048931e+02 -2.429481137004e+03 7.740786118498e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.16D+02 8.87D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 1.03D+02 2.72D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 5.19D-01 1.01D-01. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 2.17D-04 2.18D-03. 41 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 4.39D-08 3.01D-05. 8 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 2.19D-12 1.89D-07. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 2.82D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.175 -3.944 97.771 0.008 0.004 54.937 224.353 -9.093 187.873 0.019 0.019 84.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT580.200S 2018-01-10T05:26:41.000+01:00 -18.82699 -18.77787 -14.07938 -13.99677 -10.07564 -9.97425 -9.96352 -9.93862 -9.93694 -9.90899 -9.89444 -1.03873 -0.95777 -0.94301 -0.82635 -0.72040 -0.70757 -0.65320 -0.62038 -0.56905 -0.53022 -0.51439 -0.50660 -0.45958 -0.42982 -0.42273 -0.41235 -0.40035 -0.38119 -0.37855 -0.36456 -0.35974 -0.35228 -0.33909 -0.33129 -0.32563 -0.27574 -0.25665 -0.25605 -0.22261 -0.21241 -0.07696 0.00434 0.01345 0.03049 0.07389 0.09020 0.09717 0.10115 0.12415 0.13195 0.13974 0.14499 0.14971 0.16129 0.16367 0.17596 0.17741 0.17768 0.18892 0.21854 0.22618 0.23195 0.24825 0.25515 0.25767 0.26100 0.26734 0.27730 0.28416 0.29181 0.32340 0.32447 0.34187 0.36073 0.36565 0.38298 0.39858 0.41865 0.43141 0.43938 0.46591 0.46976 0.49672 0.51719 0.55152 0.60000 0.60625 0.61025 0.64901 0.68633 0.70087 0.71878 0.75139 0.78056 0.81478 0.81758 0.85216 0.86511 0.88625 0.90496 0.94218 0.97298 1.01168 1.04513 1.05120 1.06234 1.06470 1.06699 1.07924 1.12421 1.21157 1.22796 1.26162 1.29143 1.40446 1.45118 1.64423 1.72400 22.32077 22.38835 22.46066 22.48273 22.60314 22.61311 22.67897 31.44057 31.52518 41.48787 41.52792 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 O O N N C C C C C C C H H H H H H H H H H -0.285029 -0.247439 -0.190616 -0.103699 0.204332 -0.310828 -0.191411 0.329521 -0.218499 -0.758875 -0.669883 0.296665 0.283998 0.235827 0.235821 0.241960 0.221877 0.242073 0.217946 0.233129 0.233131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.285029 -0.247439 -0.190616 -0.103699 0.204332 -0.014163 0.092587 0.329521 0.253148 -0.052965 0.014322 0.00000 -1.27325181e+00 -1.24435308e+00 -2.35956670e-04 1.36174819e+02 -3.94353473e+00 9.77706184e+01 8.18738072e-03 4.46663201e-03 5.49374660e+01 -6.1079 -3.6887 -0.0005 0.0004 0.0005 2.6438 44.2328 82.4625 91.7643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0407 82.4511 91.7572 94.2849 110.5999 162.8522 220.9846 244.2571 291.5519 324.9644 343.8250 381.8660 513.5126 596.7400 659.2106 671.5853 709.0694 766.0087 780.5520 801.1473 822.7123 829.4906 915.8455 980.4971 995.5843 1020.2321 1049.0791 1088.2544 1113.9179 1137.5651 1184.9389 1207.8338 1245.9480 1252.2375 1280.3450 1344.2631 1383.2577 1402.0911 1404.9324 1445.7195 1456.1811 1462.6662 1471.4178 1475.3282 1487.3981 1579.4421 1649.0445 2988.5180 2999.4455 3017.0742 3070.0880 3077.4709 3096.1994 3099.5121 3112.6230 3254.2016 3272.7182 2.4698 2.4813 5.0625 3.6547 1.1334 3.0050 4.1194 1.2747 4.0194 4.0989 3.5142 4.7993 5.0844 3.0818 3.9769 4.7385 8.5779 1.3464 7.0315 1.0993 1.4267 3.8916 3.6833 5.9825 1.5904 2.3368 1.5101 3.1933 2.2164 1.4635 2.1168 1.6588 4.4587 1.1295 5.5687 1.7852 2.1362 1.2701 1.4160 4.2623 1.0447 1.0401 1.1266 1.0619 1.0725 5.7250 11.8259 1.0368 1.0359 1.0582 1.0979 1.1070 1.0984 1.0994 1.1032 1.0983 1.1013 0.0028 0.0099 0.0251 0.0191 0.0082 0.0470 0.1185 0.0448 0.2013 0.2550 0.2448 0.4123 0.7899 0.6466 1.0182 1.2592 2.5410 0.4655 2.5241 0.4157 0.5690 1.5776 1.8203 3.3886 0.9288 1.4331 0.9792 2.2282 1.6203 1.1158 1.7511 1.4258 4.0781 1.0435 5.3785 1.9007 2.4083 1.4711 1.6467 5.2489 1.3052 1.3110 1.4371 1.3618 1.3979 8.4146 18.9474 5.4558 5.4912 5.6754 6.0972 6.1768 6.2042 6.2227 6.2975 6.8527 6.9498 0.8744 0.5769 0.1861 0.3817 0.0400 2.4838 2.6880 0.1171 13.4313 20.9540 1.1795 1.7548 5.6990 8.0977 0.1007 0.2161 28.1391 10.8496 4.8535 2.6225 46.6154 3.8157 1.8187 151.0766 15.1674 103.7676 8.5893 90.1009 3.8107 5.8098 255.4430 212.5004 18.8480 0.0174 123.7052 110.2143 180.4455 36.6496 58.0198 53.1369 14.0149 13.0528 4.4761 3.9548 19.2532 2.2969 343.0359 24.9669 16.2108 18.0164 16.7678 4.9792 26.5852 17.8975 41.3850 2.6204 4.4044 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 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