Gaussian 09 GINC-KIMIK2031 CBGUSER 000227183 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,8,6,7,10,4,5,9,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s1s7;s8;s2s10;s11;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6198.inp" -scrdir="/scratch/" chk=000227183.chk nprocshared=4 mem=7500MB #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 000227183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 3 9 11 4 5 6 13 7 14 8 15 9 16 10 17 18 11 19 12 20 21 22 1.3485 1.359 1.229 1.4333 1.3638 1.3429 1.0882 1.4153 1.0812 1.4489 1.0874 1.3755 1.0803 1.3399 1.0871 1.0802 1.4896 1.0849 1.5061 1.0937 1.0929 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 9 6 6 10 1 1 7 8 8 11 2 2 10 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 17 17 7 18 18 11 19 19 10 12 12 20 21 22 21 22 22 105.9212 121.4557 111.9102 126.634 123.877 116.7317 119.3885 105.4873 127.3638 127.1489 122.6215 120.491 116.8867 106.1123 127.6106 126.277 122.6896 116.7935 120.5168 110.5689 115.6263 133.8048 120.5151 121.8055 117.6793 122.1974 121.0309 116.7633 109.1332 109.2877 111.3267 109.9532 107.8431 109.2789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 1 1 5 5 1 1 4 4 3 3 13 13 3 3 14 14 4 4 15 15 5 5 16 16 6 6 17 17 8 8 19 19 2 2 2 10 10 10 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 3 3 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 4 5 7 18 6 13 6 13 7 14 7 14 8 15 8 15 9 16 9 16 10 17 10 17 1 18 1 18 11 19 11 19 2 12 2 12 20 21 22 20 21 22 179.9085 -0.0075 0.0117 -179.9927 -1.9795 178.6398 177.9235 -1.4572 0.0007 179.9829 -179.91 0.0721 -179.2618 0.4138 0.1035 179.7791 0.0063 179.9927 -179.9759 0.0105 -179.9921 -0.1002 0.3213 -179.7868 -0.0113 179.9942 -179.9979 0.0076 179.9497 -0.1447 0.0617 179.9673 1.0439 179.996 -178.8655 0.0867 -43.5479 76.7234 -162.4699 137.4869 -102.2419 18.5649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3787 LenP2D= 12995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00898 0.01441 0.01623 0.01924 0.02064 0.02142 0.02144 0.02149 0.02234 0.02270 0.02370 0.02427 0.02836 0.02853 0.03675 0.04604 0.07124 0.07979 0.12848 0.14017 0.15475 0.16001 0.16003 0.16008 0.16047 0.16076 0.16183 0.16786 0.18144 0.21546 0.21876 0.22040 0.22269 0.23006 0.24299 0.25166 0.31144 0.31407 0.32258 0.34364 0.34458 0.34532 0.35020 0.35122 0.35268 0.35609 0.35935 0.36068 0.36177 0.37499 0.38070 0.41120 0.41686 0.45527 0.49010 0.52832 0.56893 0.57455 0.84420 RFO step: Lambda=-1.26760421D-07. 1 2 3 0.00147774 0.00000267 0.00000000 0.00000259 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.68621 2.65026 2.40382 2.71474 2.64495 2.61119 2.07477 2.72153 2.05712 2.72626 2.07480 2.62287 2.05590 2.60483 2.08040 2.05329 2.80382 2.07629 2.88427 2.07977 2.09187 2.09171 1.86315 2.07539 1.89436 2.31343 2.19410 2.00776 2.08132 1.87929 2.19009 2.21380 2.14020 2.07539 2.06759 1.86408 2.21720 2.20191 2.17973 2.06793 2.03553 1.92389 2.01876 2.34053 2.12412 2.10280 2.05627 2.13225 2.11631 2.03463 1.92043 1.92815 1.93046 1.90725 1.90875 1.86795 3.14150 -0.00007 -0.00077 3.14144 -0.00208 3.13973 3.13948 -0.00189 0.00084 3.14151 -3.14072 -0.00005 3.14156 -0.00029 -0.00026 3.14108 -0.00130 3.14106 3.14123 0.00041 3.14095 -0.00064 -0.00039 3.14121 0.00128 -3.14109 -3.14107 -0.00026 3.14152 -0.00015 -0.00008 3.14144 -0.00119 3.13818 3.14048 -0.00334 -0.01397 2.09345 -2.12477 3.12982 -1.04594 1.01903 -0.00004 0.00008 0.00004 -0.00001 0.00007 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00006 0.00008 -0.00010 -0.00014 0.00026 -0.00025 0.00008 0.00014 -0.00015 -0.00001 0.00049 0.00008 0.00006 0.00010 -0.00011 -0.00007 -0.00044 -0.00005 -0.00028 0.00011 0.00006 0.00002 0.00002 -0.00002 0.00073 0.00030 0.00033 -0.00010 -0.00002 0.00002 0.00002 0.00006 -0.00075 -0.00024 -0.00033 0.00019 0.00008 0.00001 0.00004 -0.00003 -0.00008 -0.00004 -0.00001 0.00002 -0.00427 -0.00472 -0.00447 -0.00430 -0.00476 -0.00451 -0.00024 0.00025 0.00003 0.00003 0.00011 0.00000 0.00001 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00013 0.00006 -0.00001 0.00001 0.00004 0.00005 0.00000 0.00008 0.00011 -0.00020 -0.00003 -0.00004 0.00007 -0.00010 0.00007 0.00003 0.00000 0.00001 -0.00001 0.00008 -0.00002 -0.00006 -0.00001 0.00002 -0.00001 -0.00010 -0.00008 0.00018 0.00008 -0.00008 0.00001 -0.00001 0.00020 -0.00020 0.00000 0.00047 -0.00057 0.00060 -0.00016 -0.00034 -0.00017 0.00001 0.00038 0.00004 0.00011 0.00017 -0.00012 -0.00006 -0.00037 -0.00007 -0.00016 0.00014 0.00022 0.00014 0.00016 0.00008 0.00060 0.00023 0.00029 -0.00007 -0.00001 0.00004 0.00007 0.00012 -0.00060 -0.00018 -0.00024 0.00017 0.00027 0.00025 0.00022 0.00019 -0.00043 0.00092 -0.00040 0.00094 0.00855 0.00960 0.00913 0.00722 0.00827 0.00779 -0.00025 0.00027 0.00006 0.00000 0.00012 0.00000 0.00002 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 0.00007 0.00006 0.00001 0.00003 0.00005 0.00000 0.00000 0.00009 0.00013 -0.00022 -0.00001 -0.00007 0.00008 -0.00012 0.00007 0.00006 -0.00003 0.00000 0.00002 0.00011 -0.00004 -0.00007 0.00000 0.00005 -0.00004 -0.00012 -0.00007 0.00019 0.00003 -0.00008 0.00005 -0.00003 0.00015 -0.00012 -0.00010 0.00033 -0.00031 0.00036 -0.00008 -0.00020 -0.00031 0.00000 0.00086 0.00012 0.00017 0.00027 -0.00023 -0.00013 -0.00082 -0.00012 -0.00045 0.00025 0.00028 0.00016 0.00018 0.00006 0.00133 0.00053 0.00062 -0.00018 -0.00003 0.00006 0.00009 0.00018 -0.00136 -0.00042 -0.00057 0.00036 0.00035 0.00026 0.00026 0.00017 -0.00051 0.00087 -0.00042 0.00096 0.00428 0.00488 0.00465 0.00292 0.00351 0.00328 2.68595 2.65053 2.40387 2.71474 2.64507 2.61119 2.07479 2.72154 2.05714 2.72621 2.07483 2.62288 2.05591 2.60484 2.08042 2.05329 2.80389 2.07635 2.88427 2.07981 2.09192 2.09172 1.86315 2.07548 1.89449 2.31322 2.19409 2.00769 2.08140 1.87917 2.19015 2.21386 2.14017 2.07539 2.06762 1.86419 2.21716 2.20184 2.17972 2.06798 2.03548 1.92378 2.01869 2.34072 2.12416 2.10271 2.05632 2.13222 2.11645 2.03451 1.92033 1.92848 1.93015 1.90761 1.90867 1.86775 3.14119 -0.00007 0.00009 3.14156 -0.00191 3.14000 3.13925 -0.00203 0.00003 3.14139 -3.14117 0.00020 -3.14134 -0.00013 -0.00008 3.14114 0.00003 -3.14159 -3.14133 0.00023 3.14092 -0.00058 -0.00030 3.14139 -0.00007 -3.14151 3.14154 0.00011 -3.14132 0.00010 0.00018 -3.14158 -0.00170 3.13905 3.14006 -0.00237 -0.00969 2.09833 -2.12012 3.13274 -1.04243 1.02231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.006366 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.622119e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 3 9 11 4 5 6 13 7 14 8 15 9 16 10 17 18 11 19 12 20 21 22 1.4215 1.4025 1.272 1.4366 1.3996 1.3818 1.0979 1.4402 1.0886 1.4427 1.0979 1.388 1.0879 1.3784 1.1009 1.0866 1.4837 1.0987 1.5263 1.1006 1.107 1.1069 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 9 6 6 10 1 1 7 8 8 11 2 2 10 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 17 17 7 18 18 11 19 19 10 12 12 20 21 22 21 22 22 106.7505 118.911 108.539 132.55 125.7129 115.0364 119.2507 107.6756 125.4828 126.8415 122.6245 118.9111 118.4644 106.8038 127.036 126.1602 124.8892 118.4838 116.627 110.231 115.6664 134.1026 121.7032 120.4813 117.8155 122.1689 121.2553 116.5757 110.0328 110.4746 110.607 109.2775 109.3632 107.0254 -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 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 9 9 3 3 1 1 5 5 1 1 4 4 3 3 13 13 3 3 14 14 4 4 15 15 5 5 16 16 6 6 17 17 8 8 19 19 2 2 2 10 10 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 3 3 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 4 5 7 18 6 13 6 13 7 14 7 14 8 15 8 15 9 16 9 16 10 17 10 17 1 18 1 18 11 19 11 19 2 12 2 12 20 21 22 20 21 179.9946 -0.004 -0.0442 179.9913 -0.1191 179.8932 179.8792 -0.1085 0.0484 179.9955 -179.95 -0.0029 -180.0019 -0.0166 -0.0147 179.9706 -0.0745 -180.0304 -180.0207 0.0234 179.9631 -0.0367 -0.0222 179.9779 0.0735 -179.9711 180.0299 -0.0147 -180.0042 -0.0088 -0.0043 -180.0089 -0.0684 179.8043 179.9361 -0.1912 -0.8007 119.9459 -121.7402 179.3254 -59.928 -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 = 0.0|-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 = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,8,6,7,10,4,5,9,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s1s7;s8;s2s10;s11;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.162095 0.000000 1.348540 6.538362 0.000000 2.427012 5.127919 1.433344 0.000000 2.247455 7.573892 1.363795 2.499452 0.000000 2.886087 4.276066 2.450232 1.342882 3.722016 0.000000 2.247764 8.740449 2.212214 3.614591 1.415319 4.637848 0.000000 4.334961 2.827161 3.788566 2.449603 4.948731 1.448924 6.000256 0.000000 1.359006 8.473632 2.161231 3.535007 2.230630 4.207913 1.375511 5.651424 0.000000 5.188946 2.383291 4.897889 3.673112 6.146151 2.447830 7.080189 1.339921 6.545206 0.000000 6.638706 1.228985 6.232009 4.906947 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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 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13227 0.85935 0.95600 0.86121 1.10453 1.14828 1.22126 0.21380 0.25453 0.43808 1.13246 0.85923 0.97340 0.84633 1.33455 1.09343 0.96895 0.44302 0.20948 0.34955 1.17428 0.81394 0.77509 0.26384 0.97691 0.75806 0.86875 -0.10368 -0.08573 0.19913 1.17434 0.81396 0.75862 0.50944 0.92381 0.95378 0.76235 0.05037 0.12907 0.24231 1.17427 0.81415 0.74990 0.51696 0.90493 0.95839 0.80398 0.03563 0.19078 0.25603 1.17436 0.81403 0.75884 0.48301 0.92387 0.94915 0.75998 0.00865 0.09739 0.23020 1.17432 0.81420 0.75458 0.48026 0.95493 0.89455 0.80233 0.16242 -0.02338 0.25705 1.17444 0.81395 0.76905 0.48221 0.93258 0.96641 0.70704 0.00175 0.08463 0.20065 1.17439 0.81412 0.77491 0.44581 0.72637 0.99615 0.85136 0.04804 0.13313 0.23184 1.17438 0.81399 0.75640 0.52202 0.91516 0.93736 0.77654 0.05660 0.13228 0.27100 1.17459 0.81392 0.79344 0.31166 0.93627 0.87339 0.67439 0.08036 0.00621 0.16517 1.17417 0.81426 0.73057 0.69159 0.91433 0.91068 0.93287 0.18671 0.18657 0.23480 0.51659 0.23694 0.51329 0.21995 0.51841 0.22422 0.51350 0.22375 0.51510 0.21575 0.51376 0.22037 0.51999 0.24543 0.50840 0.24165 0.50778 0.24348 0.51476 0.26223 3.7509 -1.9079 -0.0690 4.2088 -65.5188 -65.9725 -73.7779 12.3809 0.0472 0.1454 2.9042 2.4506 -5.3548 12.3809 0.0472 0.1454 110.8757 3.1260 -0.5154 32.1700 -57.2870 -1.3920 -6.6909 1.0257 0.2863 -0.8639 -4401.9648 -346.8456 -83.9900 166.1623 -5.3979 -25.2248 -1.3770 4.5882 0.7221 -844.8388 -824.1821 -82.1034 3.3034 -1.1526 -16.4641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,8,6,7,10,4,5,9,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s1s7;s8;s2s10;s11;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261673 0.000000 1.421479 6.613863 0.000000 2.461470 5.191574 1.436578 0.000000 2.290148 7.734615 1.399646 2.596569 0.000000 2.932927 4.329388 2.508088 1.381781 3.848300 0.000000 2.289014 8.903484 2.292853 3.714071 1.440174 4.754995 0.000000 4.375529 2.886955 3.828875 2.477922 5.074040 1.442673 6.115967 0.000000 1.402457 8.621402 2.266406 3.621310 2.270747 4.304839 1.387962 5.742728 0.000000 5.293905 2.414380 5.007859 3.757848 6.325390 2.501253 7.250505 1.378416 6.695288 0.000000 6.733061 1.272045 6.321135 4.976153 7.572718 3.857676 8.599752 2.500202 8.129188 1.483717 0.000000 7.784938 2.441796 7.568415 6.301389 8.881532 5.061065 9.803126 3.846775 9.185999 2.560707 1.526288 0.000000 3.422488 5.003459 2.145728 1.097920 2.847930 2.144141 4.193116 2.708284 4.410751 4.085290 5.063314 6.508778 0.000000 3.340514 7.846730 2.216488 3.007898 1.088579 4.374943 2.266971 5.409318 3.325694 6.742152 7.860087 9.256006 2.843864 0.000000 2.609039 4.960262 2.758798 2.140486 4.157509 1.097936 4.759623 2.190124 4.004075 2.759370 4.236641 5.188164 3.111358 4.892934 0.000000 3.337594 9.932656 3.346859 4.743020 2.268292 5.831777 1.087937 7.175680 2.211786 8.330457 9.666817 10.885577 5.114381 2.748174 5.845234 0.000000 4.988247 2.528017 4.156167 2.719746 5.215570 2.192758 6.426509 1.100902 6.278794 2.114768 2.666093 4.174125 2.484828 5.327823 3.152929 7.434564 0.000000 2.113652 9.338725 3.269393 4.536604 3.349191 5.014749 2.281696 6.453549 1.086552 7.263723 8.732832 9.667667 5.408170 4.387453 4.507646 2.787802 7.101330 0.000000 5.180103 3.368236 5.194662 4.145644 6.577256 2.771060 7.316226 2.154929 6.567541 1.098728 2.220361 2.707949 4.707725 7.145987 2.574755 8.403958 3.103166 6.983951 0.000000 8.773838 2.563901 8.460123 7.135625 9.731520 5.969974 10.724830 4.657704 10.176235 3.487653 2.166022 1.100568 7.217415 10.024486 6.199784 11.799422 4.777144 10.699811 3.782086 0.000000 7.801019 3.163338 7.703277 6.512966 9.041706 5.228510 9.881722 4.155473 9.185128 2.845968 2.176446 1.106968 6.818095 9.483041 5.218116 10.964602 4.616199 9.597557 2.730812 1.800292 0.000000 7.787488 3.174336 7.695326 6.507500 9.036004 5.219727 9.872779 4.151010 9.171823 2.836808 2.178065 1.106887 6.817360 9.480932 5.203604 10.956311 4.618498 9.581257 2.710867 1.801181 1.779914 0.000000 4.1170371 0.2723827 0.2558934 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3764 LenP2D= 12864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.521691492567 -536.525628928193 -0.003937435625 -536.672257419579 -0.146628491386 -536.708960724437 -0.036703304859 -536.746838821453 -0.037878097015 -536.750580700128 -0.003741878675 -536.751004930591 -0.000424230464 -536.751048548134 -0.000043617542 -536.751057738355 -0.000009190221 -536.751060521670 -0.000002783315 -536.751060379144 0.000000142526 -536.751060621210 -0.000000242066 -536.751060642026 -0.000000020817 -536.751060648981 -0.000000006955 -536.751060649577 -0.000000000596 -536.751060649604 -0.000000000027 -536.751060649600 0.000000000004 -536.751060650 17 5.351027888715e+02 -2.444922415104e+03 7.765784963746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 983040000 MDV= 934247542 LenX= 934247542 LenY= 934227501 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47572566e+00 -7.50611120e-01 -2.71602907e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017699958 -0.032901884 0.000397853 -0.011291364 0.057404726 0.000305344 -0.049846421 0.044382077 0.000963888 0.018782472 0.006591895 -0.000379863 0.019086281 0.018409860 -0.000136172 -0.032481014 -0.012250848 -0.000221325 0.022033878 -0.000689629 -0.000443341 0.037255921 0.007469761 0.000533841 0.034648292 -0.021647114 -0.000367552 -0.033506539 -0.008510430 -0.000503544 0.017087487 -0.046307245 -0.000989805 0.000123106 -0.006106384 0.007533422 0.001809110 0.005896569 -0.000001385 -0.001761023 0.003817217 0.000003124 0.002745372 -0.006855230 -0.000025910 0.005009652 0.000435386 -0.000104463 -0.005670093 0.007631615 0.000104085 0.003332026 -0.003213016 0.000017956 0.002329810 -0.007863304 0.000057469 -0.007433709 0.002707046 0.000154551 -0.005521394 -0.001057941 -0.006179592 0.000968108 -0.007343128 -0.000718583 0.057404726 0.017148036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.767294508221 -536.767311098687 -0.000016590466 -536.767308712867 0.000002385821 -536.767311388376 -0.000002675509 -536.767311443666 -0.000000055290 -536.767311458629 -0.000000014963 -536.767311459412 -0.000000000783 -536.767311459491 -0.000000000078 -536.767311459497 -0.000000000006 -536.767311459 9 5.341560424188e+02 -2.421688137225e+03 7.656011284784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 983040000 MDV= 934247542 LenX= 934247542 LenY= 934227501 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= 9870 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 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 -18.841806 -18.738194 -9.977868 -9.977543 -9.972916 -9.933886 -9.927151 -9.926891 -9.922753 -9.921711 -9.908483 -9.891254 -1.029936 -0.929901 -0.760275 -0.747059 -0.719907 -0.680571 -0.654014 -0.591508 -0.560971 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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 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13240 0.85927 0.95832 0.89464 1.07970 1.11859 1.21890 0.24178 0.28732 0.45275 1.13255 0.85917 0.97624 0.86781 1.33488 1.06417 0.96222 0.45607 0.23016 0.36203 1.17445 0.81395 0.77522 0.33442 0.96051 0.72045 0.85618 -0.11338 -0.08729 0.21150 1.17438 0.81402 0.75774 0.53081 0.90923 0.94634 0.75811 0.04043 0.13312 0.24839 1.17434 0.81419 0.75140 0.53576 0.88623 0.94883 0.79324 0.03376 0.19024 0.26245 1.17439 0.81408 0.75826 0.50352 0.91314 0.94089 0.75524 0.01303 0.09328 0.23176 1.17437 0.81424 0.75570 0.48479 0.94555 0.88378 0.79843 0.15786 -0.02361 0.25980 1.17447 0.81400 0.76704 0.50678 0.92379 0.95756 0.70317 -0.00408 0.08290 0.20467 1.17448 0.81415 0.77681 0.46219 0.71361 0.98639 0.83226 0.04366 0.12564 0.23397 1.17441 0.81404 0.75504 0.53650 0.90630 0.92642 0.77174 0.03257 0.11949 0.27589 1.17466 0.81397 0.79192 0.33780 0.92611 0.85732 0.66906 0.06509 0.00447 0.17664 1.17421 0.81427 0.72738 0.71675 0.90551 0.91100 0.91593 0.20298 0.20643 0.20885 0.51158 0.24419 0.51024 0.22791 0.51238 0.23069 0.50965 0.23221 0.50870 0.22891 0.50960 0.22602 0.51369 0.26121 0.50643 0.23994 0.50450 0.26215 0.50469 0.26258 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 O O C C C C C C C C C C H H H H H H H H H H -0.243677 -0.245295 0.353998 -0.312570 -0.390444 -0.197617 -0.250926 -0.130290 -0.163156 -0.312408 0.182977 -0.783323 0.244228 0.261853 0.256934 0.258141 0.262389 0.264383 0.225096 0.253625 0.233354 0.232725 0.00000 1.64845623e+00 -8.12584753e-01 -7.78560503e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1900 -2.0654 -0.1979 4.6755 -64.7182 -65.7592 -74.6334 13.5058 0.8341 0.4192 3.6521 2.6111 -6.2631 13.5058 0.8341 0.4192 128.4069 0.7161 -0.4978 32.4340 -63.9183 -6.2342 -5.3418 -0.4875 -0.4179 3.1923 -4520.1069 -358.1250 -87.5931 174.1196 33.2512 -28.4958 -7.2844 25.3571 -10.0411 -863.5899 -875.6600 -82.2610 -1.8588 8.8036 -15.0483 0 -536.7673115 9.447E-9 4.05E-5 2.7152298,1.9412632,-4.656493,10.0412325,0.6201597,0.3116649 C01 [X(C10H10O2)] 1.6484562 -0.8125848 -0.0778561 @ -0.000100417 0.000047621 0.000050568 0.000006448 0.000037778 0.000042058 -0.000027219 -0.000108219 0.000036211 -0.000017576 -0.000001898 0.000005782 0.000030637 0.000083440 -0.000098011 -0.000005750 0.000003776 -0.000005989 -0.000012857 -0.000016450 0.000115850 0.000029475 -0.000004842 -0.000001602 0.000093259 -0.000021122 -0.000111370 0.000007316 0.000006054 0.000035427 -0.000037992 0.000007047 -0.000113813 0.000011666 -0.000018144 0.000044452 0.000014385 0.000012252 0.000000941 0.000007131 0.000009957 -0.000008290 -0.000000230 -0.000017743 0.000000815 0.000003049 -0.000001534 0.000015625 -0.000003643 0.000011654 0.000005181 -0.000001492 -0.000008816 -0.000005859 0.000012670 -0.000022915 0.000006317 -0.000016174 0.000023178 0.000009003 0.000006080 -0.000022410 -0.000012891 0.000001237 0.000001334 -0.000010406 152.1058 AuxInfo=1/0/N:12,8,6,7,10,4,5,9,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s1s7;s8;s2s10;s11;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000227183 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,8,6,7,10,4,5,9,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s1s7;s8;s2s10;s11;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6929.inp" -scrdir="/scratch/" chk=000227183-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 000227183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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| 0.000130 0.000044 0.023944 0.007096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.131077e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.1636585283 140 328 140 43 43 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 22 22 22 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 0 152.1058 AuxInfo=1/0/N:12,8,6,7,10,4,5,9,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s1s7;s8;s2s10;s11;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261673 0.000000 1.421480 6.613863 0.000000 2.461470 5.191574 1.436578 0.000000 2.290149 7.734615 1.399646 2.596569 0.000000 2.932927 4.329388 2.508087 1.381781 3.848300 0.000000 2.289015 8.903484 2.292854 3.714071 1.440174 4.754995 0.000000 4.375528 2.886955 3.828875 2.477922 5.074040 1.442673 6.115967 0.000000 1.402457 8.621401 2.266405 3.621309 2.270746 4.304838 1.387962 5.742728 0.000000 5.293905 2.414380 5.007859 3.757848 6.325390 2.501253 7.250505 1.378416 6.695287 0.000000 6.733061 1.272045 6.321135 4.976153 7.572718 3.857676 8.599752 2.500202 8.129187 1.483716 0.000000 7.784937 2.441796 7.568415 6.301389 8.881532 5.061065 9.803126 3.846775 9.185998 2.560707 1.526288 0.000000 3.422488 5.003459 2.145728 1.097920 2.847931 2.144141 4.193117 2.708283 4.410751 4.085290 5.063314 6.508777 0.000000 3.340514 7.846729 2.216487 3.007898 1.088579 4.374942 2.266971 5.409317 3.325694 6.742152 7.860087 9.256005 2.843864 0.000000 2.609038 4.960262 2.758798 2.140486 4.157509 1.097936 4.759624 2.190124 4.004074 2.759370 4.236642 5.188164 3.111358 4.892934 0.000000 3.337595 9.932655 3.346858 4.743019 2.268292 5.831777 1.087936 7.175679 2.211786 8.330457 9.666817 10.885577 5.114381 2.748174 5.845234 0.000000 4.988246 2.528017 4.156167 2.719746 5.215569 2.192758 6.426509 1.100902 6.278793 2.114768 2.666094 4.174125 2.484827 5.327822 3.152929 7.434563 0.000000 2.113653 9.338724 3.269394 4.536604 3.349191 5.014749 2.281696 6.453549 1.086553 7.263724 8.732832 9.667667 5.408171 4.387453 4.507646 2.787802 7.101330 0.000000 5.180103 3.368236 5.194663 4.145644 6.577256 2.771060 7.316227 2.154929 6.567542 1.098727 2.220360 2.707949 4.707725 7.145987 2.574756 8.403958 3.103166 6.983951 0.000000 8.773838 2.563901 8.460124 7.135625 9.731520 5.969975 10.724831 4.657705 10.176235 3.487653 2.166023 1.100569 7.217415 10.024486 6.199785 11.799422 4.777144 10.699811 3.782086 0.000000 7.801019 3.163338 7.703277 6.512966 9.041706 5.228510 9.881722 4.155473 9.185127 2.845968 2.176446 1.106967 6.818095 9.483040 5.218116 10.964602 4.616199 9.597557 2.730811 1.800292 0.000000 7.787487 3.174335 7.695326 6.507500 9.036004 5.219727 9.872779 4.151010 9.171822 2.836808 2.178064 1.106888 6.817359 9.480931 5.203604 10.956310 4.618499 9.581257 2.710867 1.801182 1.779915 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:12,8,6,7,10,4,5,9,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:22OO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s1s7;s8;s2s10;s11;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.1170375 0.2723827 0.2558934 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= 4278 NPrTT= 22018 LenC2= 3764 LenP2D= 12864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.553206567378 -536.514519031118 0.038687536259 -536.129365468600 0.385153562519 -536.662931830346 -0.533566361746 -536.666493231082 -0.003561400736 -536.719601852622 -0.053108621541 -536.763885569507 -0.044283716885 -536.766650550809 -0.002764981303 -536.767210408927 -0.000559858118 -536.767273121086 -0.000062712159 -536.767290111627 -0.000016990541 -536.767298134174 -0.000008022547 -536.767301704013 -0.000003569839 -536.767316257847 -0.000014553834 -536.767316309849 -0.000000052002 -536.767316313545 -0.000000003696 -536.767316359368 -0.000000045823 -536.767316366632 -0.000000007264 -536.767316366812 -0.000000000180 -536.767316366860 -0.000000000049 -536.767316366882 -0.000000000021 -536.767316367 21 5.341560101464e+02 -2.421688041245e+03 7.656010562033e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121560. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.07D+03 4.46D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 4.65D+02 3.52D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 2.23D+00 2.19D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 6.97D-04 5.15D-03. 45 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 6.46D-08 4.32D-05. 7 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 6.45D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 1.03D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.713 -10.239 107.922 -0.028 0.012 51.399 772.917 -35.204 229.999 -0.197 0.057 74.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.800S Mon Jan 8 04:59:48 2018 -18.84181 -18.73819 -9.97787 -9.97754 -9.97292 -9.93389 -9.92715 -9.92689 -9.92276 -9.92171 -9.90849 -9.89125 -1.02994 -0.92990 -0.76028 -0.74706 -0.71991 -0.68057 -0.65402 -0.59151 -0.56097 -0.52844 -0.50470 -0.49350 -0.46325 -0.43072 -0.42007 -0.40860 -0.39449 -0.38588 -0.38134 -0.37525 -0.36745 -0.34211 -0.33725 -0.32816 -0.31790 -0.31618 -0.29783 -0.26657 -0.25015 -0.19385 -0.19006 -0.11349 -0.05058 -0.01015 0.02555 0.04187 0.05773 0.09294 0.09864 0.10526 0.10718 0.11476 0.13125 0.13313 0.14219 0.15302 0.16008 0.17409 0.18665 0.20143 0.22299 0.22447 0.24994 0.25407 0.25832 0.26389 0.26827 0.27528 0.28073 0.30425 0.30527 0.31000 0.31318 0.32569 0.33878 0.34161 0.34991 0.35471 0.36756 0.37502 0.38749 0.39599 0.39781 0.40126 0.42244 0.43518 0.45572 0.45624 0.47784 0.48895 0.52018 0.53255 0.55750 0.57025 0.60731 0.61399 0.62414 0.66128 0.72301 0.72627 0.75903 0.77637 0.78158 0.81555 0.84900 0.86388 0.88041 0.90805 0.91052 0.92209 0.95884 0.98382 1.02385 1.05339 1.08092 1.10532 1.12067 1.19136 1.24714 1.26759 1.30000 1.34424 1.36024 1.37178 1.64683 1.70311 22.28148 22.41579 22.42293 22.48097 22.53547 22.59779 22.62591 22.69250 22.72631 22.74932 41.48913 41.54487 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 O O C C C C C C C C C C H H H H H H H H H H -0.243663 -0.245294 0.353963 -0.312567 -0.390432 -0.197616 -0.250920 -0.130292 -0.163168 -0.312432 0.182973 -0.783317 0.244239 0.261854 0.256939 0.258142 0.262396 0.264381 0.225111 0.253624 0.233354 0.232723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.243663 -0.245294 0.353963 -0.068328 -0.128578 0.059323 0.007223 0.132104 0.101213 -0.087321 0.182973 -0.063615 0.00000 -1.64057488e+00 -8.32036879e-01 5.78013697e-03 3.26712707e+02 -1.02393735e+01 1.07922370e+02 -2.78492623e-02 1.19627304e-02 5.13992877e+01 -2.9124 -0.0008 -0.0003 0.0007 3.2151 8.4580 49.3852 55.9254 57.4869 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 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 49.3129 55.8974 57.4829 75.3336 117.7448 142.2020 209.7767 258.3296 260.7978 310.3762 375.7050 442.1083 495.7766 569.3807 583.8379 601.2370 656.5745 735.2933 746.6526 806.9202 842.7426 868.0321 875.1422 882.8026 897.5854 898.2287 949.1736 950.5438 1016.4282 1016.5280 1027.9229 1052.6583 1133.9151 1152.4883 1172.4436 1220.0414 1236.7548 1261.8290 1280.3366 1298.3284 1324.7942 1366.5195 1373.4297 1441.8357 1456.0191 1463.2575 1530.3987 1556.1108 1632.3475 1634.7160 2977.7129 3060.1528 3093.4005 3111.2078 3118.0699 3123.4439 3128.8152 3220.1904 3235.4268 3267.6193 3.2498 3.3971 4.7036 1.2898 3.6768 6.6562 2.9189 2.4233 4.1414 4.9097 3.2760 3.4600 4.1874 2.4898 2.9477 4.2270 4.2380 1.2677 4.5903 1.3193 1.5586 6.6663 4.5342 1.3688 1.6944 4.1732 1.2653 1.6810 1.2886 1.6690 1.4775 2.3061 1.5911 2.4284 1.3938 1.5286 2.1513 2.7220 1.7433 1.2937 2.0695 1.2799 2.5129 1.1204 1.0501 4.9016 5.2501 6.1483 6.1618 5.8620 1.0375 1.0965 1.0915 1.0915 1.0932 1.0991 1.0866 1.0926 1.0979 1.1083 0.0047 0.0063 0.0092 0.0043 0.0300 0.0793 0.0757 0.0953 0.1660 0.2787 0.2724 0.3985 0.6064 0.4756 0.5920 0.9003 1.0764 0.4038 1.5078 0.5061 0.6522 2.9594 2.0460 0.6285 0.8043 1.9838 0.6717 0.8949 0.7844 1.0161 0.9198 1.5055 1.2053 1.9004 1.1288 1.3406 1.9387 2.5535 1.6837 1.2848 2.1400 1.4081 2.7927 1.3723 1.3116 6.1834 7.2448 8.7718 9.6734 9.2296 5.4201 6.0501 6.1540 6.2248 6.2622 6.3175 6.2673 6.6755 6.7712 6.9724 5.2292 1.1734 0.8192 0.2300 0.6161 2.1432 2.7534 0.3119 0.9987 9.7524 1.6943 11.8571 6.2306 0.5679 9.1060 10.6077 0.6903 87.1654 7.1738 16.6645 17.7574 16.9501 13.9593 0.0036 0.0319 1.3638 11.2760 101.7179 93.6711 19.0252 15.4412 44.0981 1.6339 99.0383 11.0288 0.5168 128.9728 4.5145 20.5363 2.8252 140.2533 71.3049 15.1287 56.8512 19.6263 122.0603 91.9538 363.8415 97.2439 106.1243 4.3838 16.5367 0.3883 10.2093 0.3463 24.8328 17.4343 5.6538 1.2328 0.0014 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.04 0.00 0.00 0.34 0.00 0.00 -0.17 0.00 0.00 0.28 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.10 0.02 0.27 0.45 -0.02 -0.26 0.45 0.01 0.00 0.03 0.01 0.00 0.21 0.00 0.00 -0.08 0.00 0.01 -0.17 0.00 0.00 -0.03 0.00 0.01 -0.19 0.00 -0.01 0.13 0.00 0.01 -0.14 0.01 -0.01 0.17 0.00 0.01 -0.09 0.00 0.00 0.06 -0.01 -0.01 0.03 -0.01 0.01 -0.19 -0.01 0.00 -0.09 0.00 0.01 -0.18 0.00 -0.01 0.22 0.00 0.01 -0.10 0.01 -0.01 0.27 -0.01 0.01 -0.14 0.00 -0.01 0.43 -0.23 -0.32 -0.21 0.21 0.30 -0.22 0.13 0.03 0.00 0.13 -0.08 -0.02 -0.02 0.07 0.01 -0.05 0.18 0.01 -0.10 -0.06 0.00 -0.02 0.21 0.01 0.00 -0.18 -0.01 -0.01 0.18 0.01 0.14 -0.12 -0.01 -0.07 0.10 0.01 -0.02 -0.06 0.00 -0.14 -0.20 0.00 -0.11 0.19 0.01 -0.22 -0.07 0.01 -0.02 0.21 0.01 -0.02 -0.30 -0.02 0.04 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