Gaussian 09 GINC-KIMIK2031 CBGUSER 000089125 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:8,11,7,5,6,12,10,9,4,3,1,2/CRV:2.3,6.2,7.3,8.3,9.1,10.1/rA:23OOO1N1CCCCC3C3C3C2HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3;s9;s10;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1419.inp" -scrdir="/scratch/" chk=000089125.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 5 7 6 9 9 12 6 13 14 15 16 8 17 18 19 20 21 10 11 12 22 23 1.4225 1.4208 1.4317 1.3618 1.2229 1.1605 1.5166 1.0955 1.0962 1.0955 1.0962 1.5138 1.0958 1.0957 1.0936 1.095 1.0951 1.4894 1.3401 1.4246 1.0853 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 6 6 13 2 2 2 5 5 15 1 1 1 8 8 17 7 7 7 19 19 20 2 2 3 9 9 11 10 10 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 3 10 10 11 12 12 22 23 23 111.4889 115.6556 109.0432 109.8564 108.9216 109.9395 109.6577 109.4042 109.0426 109.6092 108.5704 109.9762 109.8037 109.8137 109.0072 109.796 109.7733 109.6269 109.6732 108.9528 110.9523 110.6189 110.6113 108.8243 108.8342 106.8858 125.9159 109.5605 124.5236 117.7689 122.0946 120.1365 122.4629 121.2614 116.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 4 4 12 12 10 10 1 1 -1 -2 179.8957 estimate D2E/DX2|estimate D2E/DX2 180.0292 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 7 7 7 5 5 5 9 9 9 6 6 1 1 1 13 13 13 14 14 14 1 1 1 17 17 17 18 18 18 2 2 3 3 9 9 12 12 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 7 7 7 6 6 6 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 13 14 8 17 18 5 15 16 3 10 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 11 12 11 12 22 23 22 23 179.033 -60.421 59.3942 -179.9983 -59.8947 59.8551 -179.9981 -59.5588 60.3942 -0.0111 -179.9432 -60.8785 178.9079 57.9621 178.6265 58.4129 -62.533 58.3031 -61.9104 177.1437 179.985 -59.1358 59.0984 59.7771 -179.3437 -61.1095 -59.8067 61.0725 179.3067 179.8543 -0.0587 -0.079 -179.992 0.0478 -179.9603 179.9625 -0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4103 LenP2D= 13896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00369 0.00418 0.00597 0.00890 0.01198 0.01943 0.02323 0.02869 0.02884 0.04725 0.05376 0.05470 0.05518 0.05699 0.05748 0.05769 0.06014 0.06184 0.07963 0.08807 0.10739 0.11069 0.11391 0.13059 0.13323 0.13618 0.14606 0.15951 0.16007 0.16017 0.16126 0.21338 0.22041 0.22992 0.23792 0.24643 0.25041 0.25150 0.25981 0.27549 0.30693 0.31195 0.33232 0.33751 0.33963 0.34154 0.34158 0.34234 0.34252 0.34302 0.34372 0.34912 0.35192 0.35354 0.36710 0.41238 0.41843 0.42168 0.53862 0.57733 0.88763 1.17130 RFO step: Lambda=-1.84964074D-08. 1 2 0.00139278 0.00000065 0.00000043 0.00000002 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 A35 A36 A37 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 2.75877 2.78289 2.81786 2.61834 2.36350 2.25943 2.87532 2.10599 2.10109 2.08530 2.08522 2.88666 2.10250 2.10384 2.08849 2.08527 2.08515 2.85160 2.57967 2.72263 2.07027 2.06689 1.96757 2.06232 1.87835 1.93505 1.93894 1.90243 1.91861 1.89032 1.88755 1.85235 1.90612 1.94004 1.94513 1.92955 1.87434 1.91135 1.91523 1.93949 1.93775 1.88576 1.92731 1.92883 1.92658 1.89564 1.89489 1.88965 2.18948 1.92457 2.16907 2.07553 2.07964 2.12800 2.08036 2.12533 2.07749 3.15095 3.14947 3.00905 -1.19502 0.90792 -3.13730 -1.02939 1.03783 2.19314 -2.00695 0.07347 0.08312 -3.07015 -1.31481 2.94155 0.78056 2.86854 0.84172 -1.31927 0.79911 -1.22771 2.89448 3.13653 -1.04883 1.04107 1.04647 -3.13888 -1.04898 -1.05288 1.04495 3.13485 -3.12020 0.02645 0.00988 -3.12665 0.00245 -3.13655 3.13884 -0.00016 0.00002 -0.00003 -0.00005 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 -0.00005 -0.00007 0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00006 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00009 -0.00003 -0.00005 0.00003 0.00016 -0.00008 -0.00002 -0.00011 0.00007 0.00002 0.00006 0.00015 -0.00019 0.00001 0.00002 0.00006 -0.00004 -0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00004 -0.00035 -0.00021 -0.00025 -0.00040 -0.00043 -0.00041 0.00188 0.00192 0.00175 -0.00057 -0.00041 -0.00046 -0.00051 -0.00041 -0.00047 -0.00052 -0.00042 -0.00049 -0.00054 -0.00045 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00005 0.00004 0.00009 -0.00032 -0.00037 -0.00015 -0.00020 -0.00004 -0.00006 0.00001 -0.00001 0.00001 -0.00005 -0.00010 -0.00008 0.00002 -0.00001 -0.00004 -0.00004 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00009 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00005 -0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00006 -0.00006 0.00003 0.00036 0.00038 0.00036 -0.00055 -0.00055 -0.00058 -0.00060 -0.00060 -0.00056 0.00008 -0.00006 -0.00004 -0.00009 -0.00007 -0.00007 -0.00012 -0.00010 -0.00003 -0.00009 -0.00007 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00014 0.00004 -0.00028 -0.00010 0.00014 0.00019 -0.00005 0.00000 0.00006 -0.00012 -0.00015 -0.00014 0.00005 0.00000 -0.00008 -0.00003 0.00002 0.00004 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00011 0.00006 -0.00006 0.00000 0.00014 -0.00012 -0.00002 -0.00009 0.00012 0.00000 0.00002 0.00012 -0.00016 0.00004 0.00003 0.00007 -0.00005 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00007 0.00007 0.00001 0.00000 -0.00004 0.00004 -0.00008 0.00000 0.00008 -0.00001 -0.00002 0.00000 0.00017 0.00011 -0.00095 -0.00098 -0.00099 0.00128 0.00132 0.00119 -0.00049 -0.00046 -0.00050 -0.00060 -0.00049 -0.00054 -0.00064 -0.00053 -0.00053 -0.00063 -0.00052 -0.00003 -0.00002 -0.00001 -0.00006 -0.00005 -0.00003 0.00007 0.00008 0.00010 -0.00045 -0.00032 -0.00043 -0.00030 0.00010 0.00012 -0.00003 -0.00001 2.75883 2.78277 2.81771 2.61820 2.36355 2.25943 2.87524 2.10595 2.10111 2.08535 2.08523 2.88670 2.10251 2.10386 2.08849 2.08526 2.08514 2.85162 2.57968 2.72264 2.07027 2.06688 1.96757 2.06243 1.87840 1.93499 1.93894 1.90257 1.91849 1.89031 1.88747 1.85247 1.90612 1.94006 1.94524 1.92939 1.87437 1.91137 1.91530 1.93943 1.93773 1.88570 1.92729 1.92882 1.92656 1.89566 1.89489 1.88968 2.18941 1.92463 2.16908 2.07553 2.07960 2.12805 2.08029 2.12532 2.07758 3.15094 3.14945 3.00905 -1.19485 0.90803 -3.13825 -1.03037 1.03684 2.19441 -2.00563 0.07466 0.08263 -3.07061 -1.31531 2.94096 0.78007 2.86800 0.84108 -1.31980 0.79858 -1.22834 2.89396 3.13649 -1.04885 1.04107 1.04641 -3.13893 -1.04901 -1.05281 1.04503 3.13495 -3.12066 0.02613 0.00945 -3.12695 0.00255 -3.13642 3.13881 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.004934 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.853183e-08 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 5 7 6 9 9 12 6 13 14 15 16 8 17 18 19 20 21 10 11 12 22 23 1.4599 1.4726 1.4911 1.3856 1.2507 1.1956 1.5216 1.1144 1.1118 1.1035 1.1034 1.5276 1.1126 1.1133 1.1052 1.1035 1.1034 1.509 1.3651 1.4408 1.0955 1.0938 -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 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 5 6 1 1 1 6 6 13 2 2 2 5 5 15 1 1 1 8 8 17 7 7 7 19 19 20 2 2 3 9 9 11 10 10 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 6 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 3 10 10 11 12 12 22 23 23 112.7334 118.1621 107.6214 110.8699 111.0931 109.0013 109.9283 108.3075 108.1488 106.132 109.2128 111.156 111.4475 110.5552 107.3916 109.5121 109.7344 111.1243 111.025 108.0462 110.4266 110.5136 110.385 108.612 108.5693 108.2691 125.448 110.2696 124.2788 118.9191 119.1546 121.9256 119.1961 121.7722 119.0316 -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 A36 4 12 10 1 -1 180.536 -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 7 7 7 5 5 5 9 9 9 6 6 1 1 1 13 13 13 14 14 14 1 1 1 17 17 17 18 18 18 2 2 3 3 9 9 12 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 5 5 5 7 7 7 6 6 6 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 6 13 14 8 17 18 5 15 16 3 10 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 11 12 11 12 22 23 22 172.406 -68.4697 52.0197 -179.7541 -58.9796 59.4633 125.6574 -114.99 4.2097 4.7622 -175.9066 -75.3331 168.5387 44.7229 164.3552 48.2269 -75.5889 45.7855 -70.3427 165.8415 179.7097 -60.0933 59.6492 59.9584 -179.8446 -60.1021 -60.3257 59.8713 179.6137 -178.7744 1.5153 0.5662 -179.1441 0.1405 -179.711 179.8424 -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 0 0 158.09049999999996 AuxInfo=1/0/N:8,11,7,5,6,12,10,9,4,3,1,2/CRV:2.3,6.2,7.3,8.3,9.1,10.1/rA:23OOO1N1CCCCC3C3C3C2HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3;s9;s10;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803583 0.000000 4.774108 2.302973 0.000000 4.877848 3.439193 4.781702 0.000000 1.422457 2.401361 4.207333 5.131653 0.000000 2.393971 1.431688 2.715620 4.800670 1.516567 0.000000 1.420764 4.105784 6.168366 5.661432 2.350022 3.679025 0.000000 2.389825 4.965482 6.984111 5.905557 3.676683 4.779067 1.513839 0.000000 4.068913 1.361756 1.222928 3.603836 3.662244 2.364808 5.420129 6.174357 0.000000 4.877683 2.330369 2.403800 2.585129 4.716028 3.661836 6.117053 6.663363 1.489358 0.000000 6.154210 3.563549 2.812477 3.458603 5.964641 4.776560 7.425932 7.921684 2.423630 1.340132 0.000000 4.706415 2.703265 3.680156 1.160539 4.780475 4.132095 5.728939 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AuxInfo=1/0/N:8,11,7,5,6,12,10,9,4,3,1,2/CRV:2.3,6.2,7.3,8.3,9.1,10.1/rA:23OOO1N1CCCCC3C3C3C2HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3;s9;s10;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973278 0.000000 3.920158 2.343962 0.000000 5.475558 3.433576 4.837546 0.000000 1.459881 2.439690 3.998424 5.178630 0.000000 2.406504 1.491148 2.831834 4.824630 1.521555 0.000000 1.472642 4.226450 5.317536 6.133940 2.441627 3.748412 0.000000 2.418032 5.122248 5.696751 6.811733 3.752390 4.812418 1.527554 0.000000 3.635113 1.385567 1.250709 3.625034 3.535694 2.468515 4.946147 5.499725 0.000000 4.659078 2.376040 2.442809 2.636349 4.637352 3.777235 5.757991 6.192302 1.509002 0.000000 5.690028 3.638750 2.878106 3.547852 5.846819 4.930022 6.779532 6.981785 2.476463 1.365105 0.000000 4.944656 2.691439 3.708186 1.195640 4.755949 4.172593 5.814886 6.401052 2.543850 1.440756 2.453452 0.000000 2.128949 3.392764 4.785294 6.200673 1.114440 2.159004 2.788632 4.150159 4.480376 5.676095 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6.547421 7.244100 6.967105 4.297600 4.617046 5.929368 4.722207 3.106546 2.534350 1.793748 0.000000 2.666094 4.871359 5.291800 6.204666 4.038137 4.873643 2.173745 1.103413 5.047452 5.534200 6.206239 5.759542 4.676515 4.281377 5.921030 4.880077 2.534984 3.105089 1.793217 1.788453 0.000000 5.839917 4.001903 2.541343 4.584512 6.091240 5.075551 7.015534 7.110689 2.654366 2.126675 1.095538 3.439749 7.045342 6.386630 5.677574 4.841013 7.172199 7.931689 8.100915 7.207572 6.364977 0.000000 6.565452 4.527301 3.971818 3.573896 6.736246 5.899403 7.544256 7.691610 3.492612 2.152244 1.093752 2.718741 7.791594 6.724048 6.445226 5.986317 7.424576 8.543997 8.560458 8.033420 6.836987 1.886662 0.000000 1.2328387 0.4584400 0.4348616 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4129 LenP2D= 13965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.69D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.821420899928 -590.890395709888 -0.068974809960 -590.940546621423 -0.050150911535 -590.600528187384 0.340018434038 -591.031824079357 -0.431295891973 -591.055865491216 -0.024041411859 -591.057829946741 -0.001964455525 -591.058089160469 -0.000259213728 -591.058127222463 -0.000038061994 -591.058129804678 -0.000002582215 -591.058172775477 -0.000042970799 -591.058172822572 -0.000000047095 -591.058172818767 0.000000003805 -591.058172858115 -0.000000039348 -591.058172865744 -0.000000007629 -591.058172866013 -0.000000000269 -591.058172866035 -0.000000000023 -591.058172866041 -0.000000000005 -591.058172866 18 5.891230854509e+02 -2.717928135521e+03 8.697884168695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38847426e-01 -9.43129380e-01 -2.99704457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015329934 0.001756995 0.023576677 0.000229017 0.018944937 -0.006936956 0.011792993 -0.040416698 0.009980506 -0.027683340 0.069058399 -0.019345685 0.013355025 0.000279920 -0.004285637 -0.023683051 -0.015474278 0.001901883 -0.014860108 0.011962866 0.001980059 0.002997053 0.001987562 0.005294636 -0.002981347 0.035698273 -0.006841144 -0.005375898 -0.001407940 -0.000952355 0.027678602 0.003617631 0.006415631 0.017906538 -0.060121228 0.015190138 -0.004519121 -0.011647236 -0.003587713 0.000668131 0.001098403 -0.012408498 0.002228319 -0.006799674 -0.002468229 0.000065032 -0.005089856 0.004427476 -0.001089107 0.003596312 -0.011732972 -0.009305123 -0.008609178 -0.003607255 -0.006196759 0.002670678 -0.001768600 -0.001756648 -0.003236783 0.005178902 0.003504721 0.004838646 -0.001012786 -0.001360284 -0.007832459 0.001061007 0.003055424 0.005124708 -0.000059085 0.069058399 0.016024986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.071859508904 -591.071871133513 -0.000011624609 -591.071871149472 -0.000000015959 -591.071871179030 -0.000000029558 -591.071871197584 -0.000000018554 -591.071871203266 -0.000000005682 -591.071871203327 -0.000000000060 -591.071871203359 -0.000000000032 -591.071871203359 0.000000000000 -591.071871203 9 5.882417364368e+02 -2.708852518506e+03 8.659197052473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823167 -18.776378 -18.766676 -14.026252 -10.051449 -9.979786 -9.968512 -9.960762 -9.958443 -9.950346 -9.947452 -9.887973 -1.025183 -0.951236 -0.936099 -0.846559 -0.769543 -0.721926 -0.676760 -0.624952 -0.582504 -0.551998 -0.541518 -0.508023 -0.462512 -0.444003 -0.432125 -0.424775 -0.412725 -0.399670 -0.389961 -0.381412 -0.372701 -0.341546 -0.339538 -0.330594 -0.318152 -0.312354 -0.312228 -0.305375 -0.275976 -0.269883 -0.264139 -0.248225 -0.211059 -0.121504 -0.041190 -0.024666 0.035248 0.058178 0.068560 0.082665 0.089497 0.095315 0.097460 0.109117 0.123965 0.138472 0.147784 0.153837 0.165543 0.175232 0.177688 0.181924 0.187342 0.190216 0.194622 0.200366 0.221360 0.230203 0.247950 0.262433 0.275624 0.278098 0.288252 0.298633 0.305348 0.314361 0.317896 0.327445 0.331642 0.348212 0.359410 0.371011 0.394565 0.400892 0.405114 0.408629 0.452355 0.463194 0.467998 0.489290 0.493848 0.531514 0.556442 0.591597 0.603603 0.643081 0.697995 0.698809 0.750741 0.778755 0.826906 0.834931 0.845111 0.858478 0.887857 0.906160 0.914158 0.930502 0.939242 0.949093 0.972044 0.992273 1.013679 1.054604 1.076637 1.082738 1.096839 1.125217 1.150839 1.154534 1.199229 1.224794 1.234778 1.290510 1.350977 1.628694 1.730828 1.752793 22.265188 22.464957 22.512460 22.522115 22.577788 22.595339 22.626834 22.645700 31.472027 41.484511 41.519202 41.538735 29.115435 29.117104 29.118087 22.048077 15.956764 15.955405 15.957765 15.948453 15.958697 15.955219 15.960154 15.956640 2.490060 2.746856 2.537180 2.207417 1.709490 1.593823 1.584475 1.633901 1.716156 1.497503 1.566885 1.543729 1.335145 1.369921 1.444977 1.340293 2.046780 1.338450 1.332094 1.246475 1.448035 1.431040 1.231884 1.545245 1.713884 1.610790 1.566498 1.791776 2.117633 1.958519 1.793485 2.421238 2.161429 1.635832 2.150731 1.901791 2.247394 1.771221 2.015308 1.402951 1.497707 1.593280 1.274342 1.246630 1.362370 1.831529 1.105529 1.434929 1.179140 1.284529 1.358834 1.262926 1.088430 1.361614 1.240608 1.715838 2.147228 1.250020 1.298184 1.560076 1.268469 1.396835 1.289499 1.354044 1.878885 1.805046 1.946323 1.512135 1.923936 1.547037 1.912516 1.805140 2.386231 1.912684 1.733418 1.886033 1.947030 2.355075 2.584184 1.765294 1.772984 2.733459 2.074506 1.843205 1.949070 1.992803 2.581651 2.634437 2.625846 2.869933 2.702096 3.769151 3.059463 2.920067 2.814538 3.060396 2.850538 2.842462 3.017330 3.093830 3.000626 2.621332 2.534375 2.991652 2.613968 2.616585 2.663000 2.678435 2.876644 2.641421 2.730364 2.909774 2.880580 2.944246 3.885283 5.027851 5.105108 5.353577 57.413580 57.402108 57.408024 57.391436 57.382572 57.409267 57.381665 57.391602 80.059628 105.850428 105.848102 105.840234 5.882417364368D+02 PT2073.600S 2017-06-15T17:40:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.242321 -0.216225 -0.219534 0.014949 -0.257002 -0.288496 -0.209765 -0.690530 0.210580 0.254446 -0.589757 -0.198292 0.190115 0.203413 0.223014 0.244089 0.192091 0.183196 0.204881 0.226577 0.239009 0.270525 0.255035 0.00000 -9.97979 -9.96851 -9.96076 -9.95844 -9.95035 -9.94745 -9.88797 -1.02518 -0.95124 -0.93610 -0.84656 -0.76954 -0.72193 -0.67676 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|23 H 1S|2S 1.13240 0.85937 0.94541 0.91737 1.13629 1.17350 1.09784 0.33266 0.33093 0.34819 1.13240 0.85927 0.95156 0.89767 1.07870 1.17758 1.16085 0.27538 0.38436 0.34314 1.13254 0.85914 0.97805 0.85332 1.18577 1.10986 1.07761 0.42299 0.33462 0.28446 1.16047 0.82960 0.95634 0.76488 0.81651 0.89422 0.98523 0.22183 0.20512 0.17624 1.17440 0.81421 0.74760 0.59431 0.89872 0.88963 0.80623 0.09161 0.11823 0.09034 1.17441 0.81409 0.74894 0.63777 0.76941 0.81774 1.00228 0.04626 0.10227 0.18680 1.17444 0.81425 0.74813 0.59007 0.79123 0.85710 0.92609 0.09017 0.10295 0.11111 1.17423 0.81436 0.72705 0.67976 0.92659 0.91461 0.87589 0.21771 0.20330 0.14312 1.17460 0.81393 0.80763 0.21926 0.80781 0.84353 0.80138 0.11689 0.10522 0.09211 1.17437 0.81407 0.76156 0.38551 0.88550 0.85062 0.87560 0.02736 0.01099 -0.05893 1.17450 0.81410 0.76563 0.66221 0.82912 0.85783 0.89306 0.16649 0.24173 0.16471 1.17459 0.81371 0.78618 0.33380 0.79030 0.83656 0.89964 0.22316 0.18109 0.15100 0.51115 0.29694 0.50992 0.27840 0.51216 0.26534 0.50344 0.23573 0.51467 0.28859 0.51520 0.29810 0.50812 0.28821 0.50869 0.26197 0.50851 0.25957 0.50391 0.22893 0.50934 0.23364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.273948 -0.260924 -0.238367 -0.010420 -0.225284 -0.299962 -0.205526 -0.676614 0.217645 0.273363 -0.569373 -0.190040 0.191910 0.211681 0.222495 0.260837 0.196733 0.186701 0.203664 0.229343 0.231916 0.267156 0.257014 0.00000 -6.80426282e-01 -4.35862604e-01 1.96353386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7295 -1.1079 0.4991 2.1136 -55.5804 -71.3991 -78.1002 1.2128 10.2560 12.1366 12.7795 -3.0392 -9.7403 1.2128 10.2560 12.1366 26.5048 -3.4563 40.7425 -6.2840 16.0762 24.7064 -5.5672 -8.4507 10.1771 12.7023 -2280.7324 -673.2303 -609.9078 -51.8777 151.3498 -66.0117 63.2835 123.5513 59.1191 -523.1481 -521.8313 -239.0900 51.9251 52.5071 -42.9568 0 -591.0718712 6.76E-9 1.86E-5 9.5012678,-2.2595785,-7.2416893,0.9017053,7.6250659,9.0232518 C01 [X(C8H11N1O3)] -0.6804263 -0.4358626 0.1963534 @ -0.000020209 0.000039508 0.000005389 -0.000009362 -0.000038400 0.000056336 -0.000003553 -0.000025202 0.000018395 -0.000003165 0.000004991 -0.000010538 -0.000002701 -0.000038543 0.000009253 0.000022091 0.000048145 -0.000026484 0.000029012 -0.000036125 0.000011467 -0.000004209 0.000003347 0.000012955 -0.000036571 0.000029413 -0.000069535 0.000018537 -0.000000533 -0.000003019 0.000012607 0.000008708 0.000007835 -0.000002183 -0.000007775 0.000000373 -0.000000702 0.000009774 0.000001463 0.000006973 0.000003283 -0.000005066 -0.000002109 -0.000008559 0.000002029 0.000006089 -0.000002321 0.000006695 -0.000002305 0.000007380 0.000000537 -0.000005096 0.000003763 -0.000005207 0.000000717 0.000002687 0.000002183 0.000002430 0.000000008 0.000001047 0.000001821 0.000000851 -0.000000214 -0.000004855 -0.000005865 -0.000007506 -0.000003256 0.000001468 -0.000008385 158.09049999999996 AuxInfo=1/0/N:8,11,7,5,6,12,10,9,4,3,1,2/CRV:2.3,6.2,7.3,8.3,9.1,10.1/rA:23OOO1N1CCCCC3C3C3C2HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3;s9;s10;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000089125 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:8,11,7,5,6,12,10,9,4,3,1,2/CRV:2.3,6.2,7.3,8.3,9.1,10.1/rA:23OOO1N1CCCCC3C3C3C2HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3;s9;s10;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2371.inp" -scrdir="/scratch/" chk=000089125-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 000089125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000072 0.000029 0.069190 0.022573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.261377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.6191668224 142 332 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:8,11,7,5,6,12,10,9,4,3,1,2/CRV:2.3,6.2,7.3,8.3,9.1,10.1/rA:23OOO1N1CCCCC3C3C3C2HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3;s9;s10;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973277 0.000000 3.920158 2.343963 0.000000 5.475558 3.433577 4.837547 0.000000 1.459881 2.439690 3.998425 5.178631 0.000000 2.406505 1.491147 2.831835 4.824631 1.521555 0.000000 1.472643 4.226450 5.317537 6.133940 2.441627 3.748412 0.000000 2.418031 5.122248 5.696751 6.811733 3.752390 4.812417 1.527554 0.000000 3.635113 1.385568 1.250710 3.625035 3.535694 2.468516 4.946147 5.499724 0.000000 4.659078 2.376040 2.442809 2.636350 4.637352 3.777235 5.757992 6.192302 1.509002 0.000000 5.690028 3.638751 2.878107 3.547853 5.846820 4.930023 6.779532 6.981785 2.476463 1.365105 0.000000 4.944656 2.691440 3.708186 1.195641 4.755950 4.172594 5.814887 6.401052 2.543850 1.440755 2.453452 0.000000 2.128949 3.392764 4.785294 6.200673 1.114439 2.159004 2.788631 4.150159 4.480377 5.676095 6.870277 5.815163 0.000000 2.129733 2.574465 4.583115 4.602050 1.111848 2.169002 2.662208 4.073660 3.840412 4.651833 5.954533 4.427303 1.804610 0.000000 3.373370 2.087011 3.485241 5.159696 2.178252 1.103495 4.598218 5.789381 3.117811 4.338135 5.506048 4.614535 2.436217 2.590822 0.000000 2.561765 2.126982 2.354215 5.546113 2.181867 1.103450 4.007381 4.820163 2.515995 3.999878 4.935940 4.720785 2.619321 3.088306 1.813935 0.000000 2.121567 4.248082 5.696235 5.572040 2.694038 4.032529 1.112593 2.190045 5.090082 5.674762 6.769045 5.458156 3.179705 2.434283 4.800442 4.537393 0.000000 2.124927 4.893127 6.026460 7.010837 2.701577 4.123498 1.113304 2.189329 5.729699 6.670422 7.735418 6.725902 2.582250 2.986340 4.807394 4.362135 1.801316 0.000000 3.390747 6.091814 6.784325 7.499112 4.597116 5.789144 2.175602 1.105180 6.531046 7.131484 7.920411 7.212547 4.889610 4.769961 6.716671 5.867675 2.535592 2.536820 0.000000 2.671710 5.442044 5.646932 7.516696 4.045492 4.951613 2.175423 1.103476 5.690771 6.547421 7.244100 6.967106 4.297601 4.617046 5.929369 4.722208 3.106546 2.534351 1.793748 0.000000 2.666094 4.871359 5.291801 6.204666 4.038137 4.873643 2.173745 1.103413 5.047452 5.534201 6.206239 5.759542 4.676515 4.281377 5.921030 4.880077 2.534984 3.105088 1.793217 1.788453 0.000000 5.839916 4.001903 2.541342 4.584512 6.091240 5.075551 7.015534 7.110688 2.654365 2.126674 1.095538 3.439749 7.045341 6.386629 5.677574 4.841012 7.172199 7.931689 8.100915 7.207572 6.364977 0.000000 6.565451 4.527301 3.971817 3.573897 6.736246 5.899403 7.544256 7.691610 3.492611 2.152243 1.093751 2.718740 7.791594 6.724047 6.445226 5.986316 7.424576 8.543997 8.560457 8.033420 6.836987 1.886662 0.000000 C8H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:8,11,7,5,6,12,10,9,4,3,1,2/CRV:2.3,6.2,7.3,8.3,9.1,10.1/rA:23OOO1N1CCCCC3C3C3C2HHHHHHHHHHH/rB:;;;s1;s2s5;s1;s7;s2s3;s9;s10;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2328385 0.4584400 0.4348615 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= 4465 NPrTT= 22863 LenC2= 4129 LenP2D= 13965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.69D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 138 138 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.842605996188 -590.899823936149 -0.057217939961 -590.931340239752 -0.031516303603 -590.627752973861 0.303587265891 -591.052922107372 -0.425169133511 -591.067772602423 -0.014850495050 -591.071064909246 -0.003292306824 -591.071718691401 -0.000653782155 -591.071771622430 -0.000052931030 -591.071777266805 -0.000005644375 -591.071853748752 -0.000076481947 -591.071853784163 -0.000000035411 -591.071853822845 -0.000000038683 -591.071853933609 -0.000000110763 -591.071853948067 -0.000000014459 -591.071853948697 -0.000000000629 -591.071853948877 -0.000000000181 -591.071853948909 -0.000000000032 -591.071853948922 -0.000000000013 -591.071853949 19 5.882417426360e+02 -2.708852424557e+03 8.659196611496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 1.31D+02 5.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 8.20D+01 1.83D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 4.29D-01 7.70D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 2.43D-04 1.20D-03. 41 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 3.57D-08 3.85D-05. 3 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 2.13D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 3.80D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.201 6.841 93.651 16.201 -10.076 104.140 152.692 10.026 165.273 44.921 -53.797 219.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.300S 2017-06-15T17:43:44.000+02:00 -18.82316 -18.77638 -18.76668 -14.02625 -10.05145 -9.97979 -9.96851 -9.96076 -9.95845 -9.95035 -9.94745 -9.88797 -1.02518 -0.95124 -0.93610 -0.84656 -0.76954 -0.72193 -0.67676 -0.62495 -0.58251 -0.55200 -0.54152 -0.50802 -0.46251 -0.44400 -0.43212 -0.42478 -0.41273 -0.39967 -0.38996 -0.38141 -0.37270 -0.34154 -0.33954 -0.33059 -0.31815 -0.31235 -0.31223 -0.30537 -0.27598 -0.26988 -0.26414 -0.24823 -0.21106 -0.12150 -0.04119 -0.02467 0.03525 0.05817 0.06856 0.08266 0.08950 0.09532 0.09745 0.10912 0.12397 0.13847 0.14779 0.15384 0.16554 0.17523 0.17769 0.18193 0.18734 0.19022 0.19463 0.20036 0.22135 0.23019 0.24794 0.26241 0.27562 0.27811 0.28825 0.29866 0.30535 0.31436 0.31790 0.32745 0.33163 0.34818 0.35941 0.37102 0.39456 0.40089 0.40511 0.40863 0.45235 0.46319 0.46800 0.48929 0.49385 0.53151 0.55643 0.59159 0.60360 0.64305 0.69797 0.69881 0.75074 0.77875 0.82690 0.83492 0.84512 0.85848 0.88783 0.90617 0.91417 0.93051 0.93923 0.94909 0.97205 0.99227 1.01367 1.05466 1.07664 1.08274 1.09685 1.12521 1.15084 1.15452 1.19922 1.22479 1.23476 1.29050 1.35097 1.62871 1.73083 1.75277 22.26519 22.46495 22.51246 22.52211 22.57778 22.59534 22.62684 22.64570 31.47202 41.48451 41.51920 41.53874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.273954 -0.260953 -0.238387 -0.010426 -0.225331 -0.299859 -0.205546 -0.676536 0.217703 0.273357 -0.569383 -0.190057 0.191924 0.211692 0.222452 0.260797 0.196737 0.186699 0.203652 0.229322 0.231904 0.267176 0.257017 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 O N C C C C C C C C -0.273954 -0.260953 -0.238387 -0.010426 0.178285 0.183390 0.177890 -0.011658 0.217703 0.273357 -0.045190 -0.190057 0.00000 -7.19080236e-01 -4.11183941e-01 7.33225129e-02 1.07201255e+02 6.84072400e+00 9.36508445e+01 1.62012937e+01 -1.00755761e+01 1.04139976e+02 -12.0102 -2.1293 -0.0004 -0.0002 0.0007 9.7794 17.8982 24.8102 48.0454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6207 24.7057 47.8774 64.4008 84.1626 117.2281 157.9618 169.7683 231.3623 236.9078 275.2986 302.7818 323.6624 401.2515 420.1789 468.5878 493.4678 517.1461 617.7490 714.5308 757.8309 770.1980 797.6467 815.5499 850.6023 923.8054 929.7228 1004.9006 1018.5540 1036.3310 1081.2218 1096.0123 1124.3288 1135.2598 1143.8401 1209.4133 1250.8257 1253.8187 1265.5517 1337.7250 1354.9080 1390.6753 1405.8681 1408.1036 1454.4155 1459.3915 1460.3327 1479.4223 1493.0161 1611.2083 1640.4896 2184.0580 2916.6898 2925.6149 2970.1895 2978.4563 2995.8197 3032.0063 3093.7076 3103.0946 3106.6331 3116.2232 3235.8561 5.5359 4.7310 1.6817 6.7655 5.6748 5.0141 4.1147 3.4763 1.5188 2.1736 4.2472 3.4806 3.8249 3.3842 3.5586 3.8672 5.2533 3.8555 5.4661 2.5945 4.0241 1.9155 2.6864 1.1037 3.7343 2.1319 2.1108 2.4147 1.3661 2.6749 3.6729 2.4361 2.4134 2.1514 2.0867 1.1398 1.1458 1.1887 3.5108 1.2438 1.3837 1.2491 1.4579 1.2120 1.0884 1.0411 1.0867 1.0481 1.0794 6.0369 8.5130 12.6278 1.0567 1.0567 1.1060 1.1019 1.0359 1.0580 1.0991 1.1010 1.1080 1.0613 1.1172 0.0009 0.0017 0.0023 0.0165 0.0237 0.0406 0.0605 0.0590 0.0479 0.0719 0.1897 0.1880 0.2361 0.3210 0.3702 0.5003 0.7537 0.6075 1.2290 0.7804 1.3617 0.6695 1.0070 0.4325 1.5919 1.0719 1.0750 1.4367 0.8350 1.6926 2.5298 1.7241 1.7975 1.6337 1.6086 0.9823 1.0562 1.1010 3.3129 1.3114 1.4966 1.4233 1.6977 1.4159 1.3565 1.3064 1.3654 1.3516 1.4176 9.2335 13.4983 35.4900 5.2966 5.3291 5.7487 5.7593 5.4776 5.7304 6.1977 6.2466 6.3007 6.0724 6.8925 2.1152 0.1163 3.7646 6.5125 1.5691 6.7646 4.1370 0.8777 2.3772 4.8026 1.5691 0.6689 17.2476 3.6159 0.4348 5.0839 0.7943 6.1299 2.8504 6.3226 8.0284 7.1712 7.2991 4.1341 10.1247 25.3460 3.4926 21.5840 56.5379 38.0163 118.0566 7.7928 153.9258 112.4561 92.0625 3.2784 0.7150 2.3762 115.9990 25.6588 4.8173 17.7920 7.1516 44.7127 17.5526 12.1921 15.3085 3.4902 5.8976 36.9819 131.3531 4.9188 27.3441 117.8669 74.3117 24.2773 20.2059 37.5733 33.8709 35.9768 10.5019 1.6026 0.1460 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.04 0.01 0.03 0.00 -0.10 -0.20 0.13 0.04 0.22 -0.14 -0.14 0.01 0.04 -0.04 0.02 0.02 -0.15 0.04 -0.05 0.12 0.10 -0.14 0.16 -0.09 0.06 -0.01 -0.07 0.04 0.02 -0.20 0.12 0.13 0.08 -0.06 -0.07 -0.01 0.07 -0.05 -0.02 0.09 0.00 0.00 0.10 -0.20 0.04 -0.05 -0.19 -0.01 0.00 0.15 0.03 -0.04 0.13 0.08 -0.16 0.25 0.15 -0.19 0.13 0.11 -0.15 0.15 -0.32 0.19 0.20 -0.19 0.11 0.16 0.09 -0.05 -0.02 0.00 -0.09 -0.05 -0.03 -0.04 -0.01 -0.20 0.08 0.08 0.01 -0.10 -0.02 0.01 -0.10 -0.06 0.17 0.05 0.00 0.31 0.15 -0.01 -0.04 -0.04 -0.01 -0.11 0.02 0.03 -0.13 0.06 0.05 -0.16 0.05 0.05 -0.02 -0.10 0.04 -0.02 -0.12 -0.06 0.01 -0.08 -0.07 0.03 -0.11 -0.06 0.21 -0.01 -0.06 0.10 0.12 0.08 0.38 0.22 0.01 0.28 0.21 0.06 0.38 0.09 -0.09 -0.10 0.04 0.03 -0.18 0.11 0.08 -0.04 -0.05 0.01 0.00 -0.02 0.01 0.00 0.01 0.02 -0.04 -0.02 -0.03 0.01 0.01 0.00 0.00 -0.01 0.01 0.13 0.14 -0.02 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