Gaussian 09 GINC-KIMIK2023 CBGUSER 000234807 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.1286 0 1 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29492.inp" -scrdir="/scratch/" chk=000234807.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 3 6 3 7 4 9 5 10 11 8 12 13 7 14 15 16 17 18 19 20 1.8547 1.8213 1.4302 1.4441 1.5168 1.108 1.5365 1.1088 1.1121 1.5258 1.1099 1.1074 1.5233 1.105 1.1035 1.1049 1.1057 1.0965 1.096 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 3 3 1 1 1 2 2 4 3 3 3 5 5 10 4 4 4 8 8 12 1 1 1 7 7 14 2 2 2 6 6 16 5 5 5 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 2 4 9 4 9 9 5 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 94.2813 112.4748 104.7872 110.786 109.2242 107.4808 109.2827 114.783 111.2846 110.4918 109.5435 110.0587 109.594 105.7139 111.5294 109.2271 110.1273 109.9366 109.8162 106.0549 104.4717 109.4281 109.732 112.4978 112.8947 107.7554 109.0485 108.5133 102.281 112.5747 113.717 110.097 111.6053 111.784 111.1027 107.3863 107.2994 107.427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 2 4 9 7 14 15 1 4 9 6 16 17 5 10 11 5 10 11 5 10 11 8 12 13 8 12 13 8 12 13 18 19 20 18 19 20 18 19 20 2 16 17 2 16 17 2 16 17 11.7153 127.342 -105.27 10.53 -110.139 131.8236 -33.2555 -151.1561 83.6897 43.7671 -79.1829 164.4742 167.8664 45.2814 -70.7884 -78.1948 159.2202 43.1504 43.5909 -78.994 164.9361 179.1637 57.4417 -58.6472 -58.0022 -179.7243 64.1869 57.8479 -63.8741 -179.963 -60.1326 60.1578 -179.8462 61.1778 -178.5318 -58.5358 177.4994 -62.2102 57.7857 -30.8035 89.6832 -144.224 87.7979 -151.7154 -25.6225 -149.9797 -29.493 96.5999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14064 LenC2= 2810 LenP2D= 9696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.74D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00312 0.00425 0.00541 0.00934 0.03563 0.03590 0.04517 0.04659 0.04847 0.04934 0.05016 0.05518 0.05541 0.05594 0.06253 0.06749 0.08226 0.08376 0.09645 0.10374 0.10864 0.11329 0.12113 0.12214 0.12417 0.15735 0.15986 0.16002 0.16068 0.19399 0.20689 0.21064 0.21947 0.22031 0.23874 0.28936 0.29913 0.29973 0.31415 0.32476 0.32616 0.32735 0.32827 0.32909 0.33094 0.33125 0.33373 0.33432 0.34088 0.34128 0.34538 0.36328 0.38882 RFO step: Lambda=-4.24088525D-07. 1 2 3 0.00134858 0.00000163 0.00000000 0.00000177 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.69761 3.58426 2.74780 2.77910 2.87910 2.09507 2.92641 2.09404 2.08989 2.91634 2.08993 2.09624 2.91695 2.07985 2.08156 2.09814 2.08214 2.09023 2.09116 2.08873 1.57047 1.90358 1.84809 1.96146 1.83896 1.91351 1.92702 1.97006 1.96606 1.89710 1.88995 1.91103 1.92732 1.86961 1.95538 1.90095 1.90890 1.92182 1.91316 1.86118 1.82843 1.89989 1.90036 1.95074 1.95190 1.92873 1.87416 1.92549 1.85152 1.92429 1.96777 1.91877 1.93707 1.94127 1.94179 1.87889 1.88114 1.88096 0.20547 2.29419 -1.83684 0.27385 -1.81508 2.36437 -0.66923 -2.78913 1.31291 0.92787 -1.16970 3.03606 3.09087 0.96980 -1.05564 -1.14209 3.02003 0.99459 1.01397 -1.10710 -3.13253 3.13477 1.00440 -1.02348 -1.03528 3.11753 1.08965 1.01925 -1.11112 -3.13900 -1.05270 1.03870 3.13590 1.06572 -3.12607 -1.02887 3.10800 -1.08379 1.01340 -0.70677 1.39157 -2.73988 1.34778 -2.83707 -0.68533 -2.76247 -0.66413 1.48761 0.00026 -0.00013 -0.00013 0.00005 0.00013 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00008 -0.00003 0.00006 -0.00007 0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00004 -0.00005 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00022 -0.00038 -0.00028 0.00013 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00008 0.00001 0.00001 -0.00029 0.00008 -0.00001 0.00004 0.00002 0.00003 0.00002 0.00004 0.00003 0.00059 -0.00005 -0.00023 -0.00010 0.00014 0.00034 -0.00009 0.00014 -0.00003 0.00018 -0.00009 -0.00013 -0.00008 -0.00001 -0.00007 0.00001 0.00004 0.00007 -0.00005 0.00020 0.00036 0.00001 -0.00007 -0.00013 -0.00032 -0.00017 0.00009 -0.00007 0.00019 0.00007 -0.00012 0.00006 0.00005 0.00001 -0.00002 -0.00005 -0.00005 -0.00116 -0.00116 -0.00147 0.00078 0.00058 0.00075 0.00119 0.00143 0.00120 -0.00071 -0.00089 -0.00075 0.00055 0.00060 0.00061 0.00043 0.00047 0.00049 0.00092 0.00096 0.00097 0.00035 0.00035 0.00044 0.00034 0.00034 0.00043 0.00011 0.00011 0.00020 -0.00012 -0.00008 -0.00010 -0.00018 -0.00014 -0.00016 -0.00018 -0.00014 -0.00016 -0.00009 0.00003 0.00006 0.00043 0.00055 0.00058 -0.00015 -0.00003 0.00000 0.00133 -0.00059 -0.00040 0.00006 0.00032 -0.00006 0.00010 0.00002 -0.00011 0.00011 -0.00002 0.00002 0.00034 -0.00013 0.00020 -0.00024 0.00008 0.00002 0.00005 0.00004 -0.00027 -0.00007 0.00027 0.00026 -0.00028 -0.00018 0.00032 -0.00033 -0.00003 -0.00028 -0.00031 0.00009 0.00017 0.00038 -0.00005 0.00007 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00056 -0.00027 0.00007 -0.00039 0.00005 0.00003 -0.00012 -0.00025 0.00032 -0.00029 0.00029 -0.00003 -0.00014 0.00014 -0.00006 0.00006 0.00003 -0.00130 -0.00120 -0.00164 0.00125 0.00089 0.00066 0.00106 0.00070 0.00102 -0.00009 -0.00042 -0.00055 0.00011 0.00022 0.00009 0.00049 0.00059 0.00046 0.00053 0.00064 0.00050 0.00053 0.00051 0.00047 0.00021 0.00019 0.00015 0.00083 0.00082 0.00077 0.00043 0.00024 0.00028 0.00048 0.00030 0.00033 0.00046 0.00027 0.00031 -0.00107 -0.00102 -0.00061 -0.00037 -0.00032 0.00009 -0.00055 -0.00050 -0.00010 0.00155 -0.00097 -0.00068 0.00020 0.00032 -0.00004 0.00013 0.00004 -0.00010 0.00002 -0.00001 0.00003 0.00005 -0.00005 0.00019 -0.00020 0.00010 0.00006 0.00007 0.00007 -0.00023 0.00053 0.00021 0.00002 -0.00038 -0.00004 0.00066 -0.00042 0.00011 -0.00031 -0.00013 0.00000 0.00004 0.00030 -0.00005 0.00000 0.00003 0.00004 0.00004 -0.00006 0.00021 0.00092 -0.00027 0.00000 -0.00052 -0.00028 -0.00013 -0.00004 -0.00033 0.00051 -0.00022 0.00016 0.00002 -0.00009 0.00015 -0.00008 0.00001 -0.00002 -0.00245 -0.00235 -0.00312 0.00204 0.00147 0.00141 0.00225 0.00212 0.00223 -0.00080 -0.00131 -0.00130 0.00067 0.00082 0.00070 0.00092 0.00107 0.00095 0.00145 0.00159 0.00147 0.00088 0.00086 0.00091 0.00055 0.00053 0.00058 0.00094 0.00093 0.00098 0.00031 0.00017 0.00018 0.00030 0.00016 0.00017 0.00028 0.00014 0.00015 -0.00115 -0.00098 -0.00055 0.00006 0.00023 0.00067 -0.00070 -0.00053 -0.00010 3.69916 3.58329 2.74712 2.77930 2.87942 2.09502 2.92653 2.09408 2.08979 2.91637 2.08992 2.09627 2.91700 2.07981 2.08175 2.09794 2.08224 2.09029 2.09124 2.08880 1.57024 1.90411 1.84830 1.96148 1.83857 1.91347 1.92768 1.96964 1.96616 1.89678 1.88982 1.91104 1.92736 1.86991 1.95533 1.90095 1.90894 1.92185 1.91319 1.86113 1.82864 1.90081 1.90009 1.95073 1.95138 1.92845 1.87403 1.92545 1.85120 1.92480 1.96755 1.91893 1.93709 1.94118 1.94193 1.87881 1.88115 1.88094 0.20302 2.29183 -1.83996 0.27588 -1.81361 2.36578 -0.66698 -2.78701 1.31514 0.92708 -1.17101 3.03476 3.09154 0.97062 -1.05494 -1.14117 3.02110 0.99554 1.01542 -1.10550 -3.13106 3.13565 1.00526 -1.02257 -1.03473 3.11806 1.09023 1.02020 -1.11019 -3.13802 -1.05239 1.03887 3.13608 1.06602 -3.12591 -1.02870 3.10827 -1.08365 1.01355 -0.70792 1.39058 -2.74043 1.34784 -2.83683 -0.68467 -2.76316 -0.66466 1.48751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000042 0.005626 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.445854e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 3 6 3 7 4 9 5 10 11 8 12 13 7 14 15 16 17 18 19 20 1.9567 1.8967 1.4541 1.4706 1.5236 1.1087 1.5486 1.1081 1.1059 1.5433 1.1059 1.1093 1.5436 1.1006 1.1015 1.1103 1.1018 1.1061 1.1066 1.1053 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A38 3 3 1 1 1 2 2 4 3 3 3 5 5 10 4 4 4 8 8 12 1 1 1 7 7 14 2 2 2 6 6 16 5 5 5 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 2 4 9 4 9 9 5 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 89.9816 109.0669 105.8876 112.3835 105.3644 109.6359 110.4102 112.8761 112.6467 108.6956 108.2863 109.4942 110.4275 107.1208 112.035 108.9164 109.3721 110.112 109.6158 106.6379 104.7613 108.8558 108.8825 111.769 111.8356 110.508 107.3817 110.3226 106.0843 110.2535 112.7452 109.9374 110.9857 111.2266 111.2561 107.6523 107.7814 107.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D42 D43 D44 D45 D46 D47 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 2 4 9 7 14 15 1 4 9 6 16 17 5 10 11 5 10 11 5 10 11 8 12 13 8 12 13 8 12 13 18 19 20 18 19 20 18 19 20 2 16 17 2 16 17 2 16 11.7724 131.4472 -105.2434 15.6904 -103.9964 135.4682 -38.3438 -159.8053 75.2245 53.1633 -67.0188 173.9536 177.0937 55.5655 -60.4834 -65.4368 173.035 56.986 58.0963 -63.4319 -179.4809 179.6093 57.5476 -58.641 -59.3172 178.6211 62.4325 58.399 -63.6627 -179.8513 -60.315 59.5134 179.6737 61.061 -179.1105 -58.9502 178.075 -62.0965 58.0638 -40.495 79.731 -156.9837 77.222 -162.552 -39.2667 -158.2776 -38.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.1286 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.615204 0.000000 1.854707 1.430156 0.000000 2.781571 2.376782 1.516757 0.000000 4.168720 3.062997 2.520573 1.536491 0.000000 1.821332 2.416987 2.694728 3.850920 5.079753 0.000000 2.650334 1.444142 2.389553 3.633026 4.479063 1.523276 0.000000 5.301007 4.394373 3.876857 2.531699 1.525789 6.305246 5.821831 0.000000 2.453761 2.078371 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74102 1.22739 0.97713 1.00874 1.07078 0.84319 1.79148 1.79651 1.80931 0.21211 0.21141 0.20917 0.61053 0.67275 0.84048 0.37931 0.54759 0.83036 1.13234 0.85939 0.94426 0.88950 1.01113 1.13037 1.29387 0.22108 0.31298 0.43368 1.17450 0.81397 0.73746 0.72679 0.88557 0.72804 0.92867 0.07020 0.07349 0.27580 1.17429 0.81417 0.72900 0.59080 0.85395 0.90721 0.90634 -0.01523 0.18113 0.16387 1.17428 0.81430 0.72494 0.59912 0.85909 0.90536 0.89972 0.04250 0.17292 0.15879 1.17427 0.81424 0.72328 0.75239 0.90346 0.83351 0.94654 0.18236 0.09210 0.28575 1.17441 0.81418 0.75160 0.56732 0.70259 0.91860 0.97497 0.04597 0.11412 0.18338 1.17422 0.81435 0.72629 0.67543 0.88772 0.91965 0.91280 0.15978 0.22098 0.21225 0.51486 0.22242 0.50979 0.28689 0.50592 0.26895 0.51163 0.26403 0.51492 0.29278 0.51057 0.21736 0.50804 0.22746 0.51638 0.27459 0.51355 0.24970 0.51444 0.26928 0.51490 0.27420 0.51509 0.26488 0.8514 1.0056 0.1659 1.3280 -50.1741 -61.7394 -56.5794 4.2390 -1.8632 0.5363 5.9903 -5.5751 -0.4151 4.2390 -1.8632 0.5363 6.6008 36.9686 -1.0926 -9.7128 17.0187 -3.7270 -5.1279 13.0063 -0.7042 1.8502 -1542.8650 -375.6876 -130.5819 36.9847 -10.9737 59.4710 2.7396 -0.6942 7.8296 -322.5222 -286.7774 -87.1768 5.9048 -5.0002 18.0922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.738741 0.000000 1.956689 1.454074 0.000000 2.901774 2.434021 1.523554 0.000000 4.323058 3.015783 2.556612 1.548587 0.000000 1.896709 2.429346 2.724656 3.943611 5.103370 0.000000 2.733511 1.470638 2.382064 3.704066 4.447359 1.543584 0.000000 5.459651 4.412988 3.925976 2.563789 1.543262 6.382058 5.867743 0.000000 2.491446 2.113728 1.108661 2.205354 2.837173 3.296708 2.768136 4.276843 0.000000 3.018630 3.381658 2.152082 1.108116 2.184342 4.483105 4.486203 2.801677 2.553607 0.000000 3.057087 2.641383 2.145140 1.105923 2.194691 3.896157 3.856958 2.807987 3.096487 1.781158 0.000000 4.629998 2.660233 2.777001 2.175240 1.105943 4.991607 4.098838 2.185984 3.136542 3.091143 2.542619 0.000000 4.608947 3.407833 2.794034 2.183630 1.109283 5.467650 4.705990 2.182106 2.620299 2.530177 3.104823 1.776553 0.000000 2.481568 2.845570 3.312067 4.233138 5.414629 1.100611 2.203205 6.540422 4.104513 4.826852 3.888757 5.234141 5.966978 0.000000 2.482564 3.377299 3.591162 4.908735 6.071827 1.101515 2.204724 7.392967 3.933210 5.340605 4.941337 5.983438 6.323203 1.809458 0.000000 3.095435 2.128311 2.700032 4.166606 4.788198 2.191338 1.110290 6.297509 2.624729 4.833064 4.565599 4.506297 4.790498 3.101385 2.432628 0.000000 3.720708 2.067522 3.312074 4.458360 5.023347 2.216259 1.101822 6.383589 3.749423 5.354800 4.456893 4.458197 5.365357 2.474433 2.750702 1.811369 0.000000 5.594919 4.560904 4.245529 2.830395 2.197225 6.397976 6.000300 1.106103 4.832313 3.172191 2.623073 2.547162 3.108017 6.367660 7.461469 6.602127 6.411738 0.000000 5.565289 5.031805 4.249505 2.827948 2.200642 6.768436 6.427152 1.106595 4.507654 2.612223 3.162796 3.112336 2.551928 6.975414 7.728368 6.796076 7.071886 1.786155 0.000000 6.423646 5.085257 4.748615 3.529093 2.200041 7.233690 6.545703 1.105307 4.966339 3.814935 3.827026 2.537376 2.525829 7.419349 8.237218 6.905804 6.976036 1.786585 1.786865 0.000000 3.5636105 0.8726357 0.7434583 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 2926 NPrTT= 14064 LenC2= 2803 LenP2D= 9626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.30D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -708.422135696399 -708.461797850692 -0.039662154293 -708.594035560214 -0.132237709521 -708.597867758279 -0.003832198065 -708.605183326532 -0.007315568253 -708.605334968841 -0.000151642309 -708.605344569736 -0.000009600895 -708.605345624708 -0.000001054972 -708.605243924518 0.000101700190 -708.605244123339 -0.000000198821 -708.605244106250 0.000000017089 -708.605244144914 -0.000000038664 -708.605244145221 -0.000000000307 -708.605244145286 -0.000000000065 -708.605244145297 -0.000000000011 -708.605244145 15 7.063775258482e+02 -2.607741897477e+03 7.237897783690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21044132. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34964530e-01 3.95651087e-01 6.52636769e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003280528 -0.045818314 0.008726579 -0.012606131 0.017869287 -0.011492007 -0.006121293 0.004618058 0.000075942 -0.008505330 -0.002734431 0.000921000 0.000833115 0.004874238 0.000942556 0.019435897 0.003064604 -0.012846815 0.002570901 0.022288857 -0.000955854 -0.005140688 0.002262030 -0.000010169 -0.003356502 -0.004462076 0.000933089 -0.000465906 0.000896624 0.002819343 0.004046438 0.000275374 0.004574541 0.000242977 -0.001747836 -0.000152447 0.000266041 -0.001219096 0.001158263 -0.001622033 0.002033377 0.001307187 -0.001236968 0.002717185 0.001339353 0.006141202 -0.000995241 0.002274112 0.007112212 -0.001443400 0.003174396 0.001315180 0.000884322 -0.006195921 -0.001013688 -0.006756638 0.001549207 -0.005175952 0.003393076 0.001857645 0.045818314 0.008555063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.615378636168 -708.615561043409 -0.000182407241 -708.615559102653 0.000001940756 -708.615563051776 -0.000003949123 -708.615509566158 0.000053485619 -708.615509702165 -0.000000136008 -708.615509691317 0.000000010848 -708.615509744943 -0.000000053627 -708.615509746839 -0.000000001896 -708.615509746971 -0.000000000132 -708.615509746986 -0.000000000014 -708.615509746982 0.000000000004 -708.615509747 12 7.059240185603e+02 -2.589848652766e+03 7.151483572446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21043371. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -88.067981 -18.779817 -9.974090 -9.959356 -9.929319 -9.895365 -9.889835 -9.880111 -7.668811 -5.692094 -5.688111 -5.677409 -0.956572 -0.725851 -0.715688 -0.673276 -0.610412 -0.551430 -0.535513 -0.516016 -0.443062 -0.432017 -0.421453 -0.391938 -0.378918 -0.359211 -0.357212 -0.331521 -0.324491 -0.302304 -0.299158 -0.289224 -0.279156 -0.264328 -0.221144 -0.184762 -0.013746 0.020951 0.060503 0.084574 0.102883 0.114105 0.118104 0.133377 0.136612 0.151165 0.154422 0.158742 0.173525 0.178920 0.183844 0.196638 0.211653 0.219925 0.236307 0.241825 0.260675 0.273339 0.281036 0.288951 0.292596 0.305601 0.311556 0.323696 0.335831 0.361271 0.382090 0.384020 0.409108 0.435005 0.447902 0.465382 0.489927 0.531747 0.590115 0.619625 0.675279 0.690650 0.789508 0.835144 0.856955 0.875960 0.901688 0.904815 0.949725 0.995067 1.013621 1.020305 1.041195 1.067952 1.073267 1.087860 1.118885 1.140649 1.169893 1.213932 1.237742 1.324530 1.420951 1.702838 5.154524 5.160664 5.227065 7.399187 22.449853 22.498328 22.575307 22.598416 22.638536 22.670451 41.515026 191.638352 121.096257 29.117587 15.959897 15.959068 15.957226 15.956866 15.958837 15.957749 18.392921 17.453958 17.459135 17.473818 2.436865 1.421525 1.811311 1.572124 1.645917 1.547569 1.812762 1.319155 1.187680 1.135271 1.412817 1.044211 1.208958 1.283650 1.189276 1.285323 1.160032 1.483798 1.658537 1.411510 1.158282 1.943052 2.235857 1.853208 1.987839 2.103298 2.018559 1.124820 1.219790 1.163952 1.183593 1.140966 1.224165 1.465814 1.437851 1.298714 1.112757 1.356954 0.951110 1.215119 1.308974 1.212097 1.620393 1.623044 1.285036 1.189101 1.435536 1.447834 1.630177 1.287665 1.496977 1.845162 1.267658 1.688295 2.144113 1.679551 1.633799 2.344583 2.362639 2.503346 2.288715 1.908693 2.376351 2.652130 2.521136 2.500069 2.717695 2.723714 2.937228 2.820878 2.995681 2.929317 3.083958 2.914190 3.011630 2.977438 2.574604 2.621084 2.764341 2.630410 2.565038 2.676850 2.662424 2.712658 2.717710 2.667019 2.843721 5.223451 13.846741 13.889032 13.869257 29.716120 57.404123 57.414332 57.405273 57.381756 57.391238 57.373155 105.847340 495.159117 7.059240185603D+02 PT390.300S 2017-12-18T05:48:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O C C C C C C H H H H H H H H H H H H 0.220732 -0.228619 -0.414472 -0.305520 -0.351000 -0.707899 -0.247116 -0.703476 0.262719 0.203325 0.225134 0.224341 0.192301 0.272075 0.264494 0.209028 0.236749 0.216274 0.210897 0.220030 0.00000 -9.89537 -9.88984 -9.88011 -7.66881 -5.69209 -5.68811 -5.67741 -0.95657 -0.72585 -0.71569 -0.67328 -0.61041 -0.55143 -0.53551 -0.51602 -0.44306 -0.43202 -0.42145 -0.39194 -0.37892 -0.35921 -0.35721 -0.33152 -0.32449 -0.30230 -0.29916 -0.28922 -0.27916 -0.26433 -0.22114 -0.18476 -0.01375 0.02095 0.06050 0.08457 0.10288 0.11411 0.11810 0.13338 0.13661 0.15117 0.15442 0.15874 0.17353 0.17892 0.18384 0.19664 0.21165 0.21992 0.23631 0.24183 0.26067 0.27334 0.28104 0.28895 0.29260 0.30560 0.31156 0.32370 0.33583 0.36127 0.38209 0.38402 0.40911 0.43501 0.44790 0.46538 0.48993 0.53175 0.59012 0.61963 0.67528 0.69065 0.78951 0.83514 0.85696 0.87596 0.90169 0.90482 0.94972 0.99507 1.01362 1.02031 1.04120 1.06795 1.07327 1.08786 1.11888 1.14065 1.16989 1.21393 1.23774 1.32453 1.42095 1.70284 5.15452 5.16066 5.22706 7.39919 22.44985 22.49833 22.57531 22.59842 22.63854 22.67045 41.51503 191.63835 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 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 -88.06798 -18.77982 -9.97409 -9.95936 -9.92932 -9.89537 -9.88984 -9.88011 -7.66881 -5.69209 -5.68811 -5.67741 -0.95657 -0.72585 -0.71569 -0.67328 -0.61041 -0.55143 -0.53551 -0.51602 -0.44306 -0.43202 -0.42145 -0.39194 -0.37892 -0.35921 -0.35721 -0.33152 -0.32449 -0.30230 -0.29916 -0.28922 -0.27916 -0.26433 -0.22114 -0.18476 -0.01375 0.02095 0.06050 0.08457 0.10288 0.11411 0.11810 0.13338 0.13661 0.15117 0.15442 0.15874 0.17353 0.17892 0.18384 0.19664 0.21165 0.21992 0.23631 0.24183 0.26067 0.27334 0.28104 0.28895 0.29260 0.30560 0.31156 0.32370 0.33583 0.36127 0.38209 0.38402 0.40911 0.43501 0.44790 0.46538 0.48993 0.53175 0.59012 0.61963 0.67528 0.69065 0.78951 0.83514 0.85696 0.87596 0.90169 0.90482 0.94972 0.99507 1.01362 1.02031 1.04120 1.06795 1.07327 1.08786 1.11888 1.14065 1.16989 1.21393 1.23774 1.32453 1.42095 1.70284 5.15452 5.16066 5.22706 7.39919 22.44985 22.49833 22.57531 22.59842 22.63854 22.67045 41.51503 191.63835 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 0.00030 0.00156 0.00002 0.00239 0.00248 0.01772 -0.01134 0.01383 -0.00873 0.01612 0.00397 0.00188 -0.00246 0.00879 0.00198 -0.00385 -0.00060 0.00157 0.00313 0.00031 -0.00562 0.00281 -0.00542 0.00239 -0.00565 -0.00020 -0.00017 0.00027 0.01341 0.00278 0.00360 -0.00047 0.00304 0.00212 0.00065 0.00302 0.00034 0.00262 0.00130 0.00142 -0.00207 -0.00003 -0.00200 0.00040 0.00036 0.00015 -0.00157 -0.00005 -0.00103 0.00008 0.00097 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22732 0.97805 1.00847 1.07439 0.86644 1.79115 1.79435 1.80915 0.21253 0.21219 0.20971 0.59980 0.63864 0.83146 0.43892 0.54788 0.87076 1.13243 0.85932 0.94936 0.91003 1.00745 1.10288 1.29152 0.23959 0.30386 0.43803 1.17460 0.81397 0.73663 0.72805 0.86582 0.70249 0.92027 0.08390 0.07753 0.24956 1.17429 0.81419 0.72844 0.60190 0.84719 0.89903 0.91976 -0.01023 0.16155 0.18017 1.17430 0.81431 0.72490 0.60705 0.85059 0.89722 0.90589 0.04467 0.16223 0.16339 1.17436 0.81423 0.72336 0.75612 0.89434 0.80424 0.93965 0.19098 0.10109 0.26396 1.17445 0.81417 0.75033 0.58314 0.69621 0.92016 0.96045 0.04584 0.13575 0.16770 1.17426 0.81437 0.72497 0.68570 0.87726 0.91305 0.90998 0.15581 0.21863 0.21768 0.51396 0.23420 0.50996 0.29097 0.50874 0.26766 0.51238 0.25850 0.51384 0.29848 0.51110 0.21740 0.50815 0.23699 0.51330 0.27844 0.51431 0.24843 0.51073 0.27503 0.51083 0.28187 0.51114 0.27098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O C C C C C C H H H H H H H H H H H H 0.147719 -0.234464 -0.352826 -0.316291 -0.344533 -0.662330 -0.248179 -0.691704 0.251834 0.199070 0.223600 0.229122 0.187687 0.271492 0.254863 0.208259 0.237260 0.214248 0.207296 0.217878 0.00000 2.76537235e-01 4.74166329e-01 1.75911074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7029 1.2052 0.4471 1.4651 -50.2074 -61.7074 -56.7711 5.1744 -1.5396 0.1782 6.0212 -5.4787 -0.5425 5.1744 -1.5396 0.1782 3.5360 41.6602 4.8754 -11.1615 21.2489 -1.8134 -6.4404 13.4613 2.0827 1.7514 -1584.0940 -403.7068 -126.2266 52.1296 -8.9465 71.5233 -6.2676 4.0241 2.2925 -335.5595 -294.8020 -92.8450 2.6270 -3.9554 21.7332 0 -708.6155097 4.272E-9 9.226E-5 4.4766382,-4.0733147,-0.4033235,3.8470537,-1.1446315,0.1324951 C01 [X(C6H12O1S1)] 0.2765372 0.4741663 0.1759111 @ 0.000298150 -0.000094256 -0.000013691 -0.000109422 -0.000104744 0.000049178 0.000067036 0.000331459 0.000003616 -0.000194864 -0.000043037 -0.000098288 0.000020974 0.000019675 -0.000000389 -0.000229325 -0.000224099 -0.000161211 0.000081851 0.000067518 0.000208576 -0.000007474 0.000028223 -0.000009512 -0.000052062 -0.000046265 -0.000001255 0.000018918 0.000003801 0.000045442 0.000040655 0.000029271 0.000033485 -0.000004883 -0.000002150 -0.000008313 0.000000247 0.000005162 0.000010498 0.000055809 0.000035833 0.000033510 0.000046617 0.000021220 0.000065783 -0.000031822 0.000014879 -0.000066333 0.000015709 -0.000005479 -0.000069638 0.000009001 -0.000018467 -0.000031941 -0.000000475 -0.000035590 0.000013920 -0.000024640 0.000017047 -0.000003437 120.1286 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000234807 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.1286 0 1 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29915.inp" -scrdir="/scratch/" chk=000234807-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 000234807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 1 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 (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| 0.000333 0.000100 0.035052 0.011060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.495486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.1607751541 112 252 112 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.738741 0.000000 1.956689 1.454073 0.000000 2.901774 2.434020 1.523554 0.000000 4.323058 3.015783 2.556612 1.548588 0.000000 1.896709 2.429345 2.724655 3.943611 5.103370 0.000000 2.733511 1.470638 2.382064 3.704065 4.447358 1.543584 0.000000 5.459651 4.412988 3.925976 2.563790 1.543263 6.382058 5.867743 0.000000 2.491446 2.113727 1.108660 2.205354 2.837173 3.296708 2.768135 4.276843 0.000000 3.018630 3.381658 2.152082 1.108116 2.184343 4.483105 4.486202 2.801677 2.553606 0.000000 3.057088 2.641383 2.145140 1.105922 2.194691 3.896157 3.856958 2.807987 3.096486 1.781158 0.000000 4.629998 2.660233 2.777001 2.175241 1.105943 4.991607 4.098838 2.185985 3.136542 3.091144 2.542619 0.000000 4.608947 3.407832 2.794033 2.183630 1.109283 5.467649 4.705989 2.182106 2.620299 2.530177 3.104822 1.776553 0.000000 2.481568 2.845570 3.312067 4.233138 5.414629 1.100610 2.203205 6.540423 4.104512 4.826852 3.888758 5.234141 5.966978 0.000000 2.482564 3.377299 3.591162 4.908735 6.071827 1.101516 2.204725 7.392967 3.933210 5.340605 4.941338 5.983438 6.323203 1.809457 0.000000 3.095435 2.128311 2.700032 4.166606 4.788198 2.191338 1.110290 6.297509 2.624730 4.833064 4.565599 4.506297 4.790498 3.101384 2.432627 0.000000 3.720708 2.067523 3.312074 4.458361 5.023347 2.216259 1.101823 6.383589 3.749423 5.354800 4.456893 4.458197 5.365357 2.474434 2.750702 1.811369 0.000000 5.594919 4.560903 4.245529 2.830394 2.197225 6.397976 6.000300 1.106103 4.832312 3.172190 2.623072 2.547162 3.108016 6.367660 7.461469 6.602127 6.411737 0.000000 5.565289 5.031804 4.249506 2.827948 2.200643 6.768436 6.427152 1.106594 4.507654 2.612223 3.162795 3.112336 2.551928 6.975414 7.728368 6.796077 7.071887 1.786155 0.000000 6.423646 5.085257 4.748615 3.529094 2.200041 7.233690 6.545703 1.105307 4.966338 3.814935 3.827026 2.537376 2.525829 7.419349 8.237218 6.905804 6.976036 1.786585 1.786865 0.000000 C6H12OS 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 0 120.1286 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.5636106 0.8726357 0.7434583 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= 2926 NPrTT= 14064 LenC2= 2803 LenP2D= 9626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.30D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -708.439413359870 -708.467623693508 -0.028210333637 -708.597752676624 -0.130128983116 -708.604866814315 -0.007114137691 -708.615311158235 -0.010444343920 -708.615632162795 -0.000321004560 -708.615648818243 -0.000016655449 -708.615651530003 -0.000002711760 -708.615526925329 0.000124604674 -708.615527240167 -0.000000314838 -708.615527221137 0.000000019031 -708.615527294131 -0.000000072994 -708.615527295252 -0.000000001122 -708.615527295452 -0.000000000199 -708.615527295460 -0.000000000008 -708.615527295458 0.000000000002 -708.615527295 16 7.059238508641e+02 -2.589848298528e+03 7.151481452147e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21043559. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21038675. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 9.83D+01 3.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 1.65D+01 9.11D-01. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 9.42D-02 3.32D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 1.66D-05 4.40D-04. 27 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 1.13D-09 3.77D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 3.94D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.994 -1.819 80.848 -4.770 0.965 64.208 150.203 1.898 146.796 -11.628 6.326 106.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.200S 2017-12-18T05:50:05.000+01:00 -88.06799 -18.77983 -9.97409 -9.95936 -9.92932 -9.89537 -9.88984 -9.88011 -7.66882 -5.69210 -5.68812 -5.67742 -0.95658 -0.72585 -0.71569 -0.67328 -0.61041 -0.55143 -0.53551 -0.51602 -0.44306 -0.43202 -0.42146 -0.39194 -0.37892 -0.35921 -0.35721 -0.33152 -0.32449 -0.30231 -0.29916 -0.28923 -0.27916 -0.26433 -0.22115 -0.18477 -0.01375 0.02095 0.06050 0.08457 0.10289 0.11410 0.11810 0.13338 0.13661 0.15116 0.15442 0.15874 0.17352 0.17892 0.18384 0.19663 0.21165 0.21992 0.23631 0.24182 0.26067 0.27333 0.28103 0.28892 0.29259 0.30557 0.31155 0.32369 0.33582 0.36127 0.38210 0.38403 0.40910 0.43500 0.44790 0.46538 0.48990 0.53174 0.59008 0.61961 0.67528 0.69061 0.78948 0.83514 0.85695 0.87595 0.90168 0.90481 0.94972 0.99507 1.01362 1.02031 1.04119 1.06794 1.07326 1.08786 1.11888 1.14064 1.16989 1.21393 1.23775 1.32453 1.42096 1.70284 5.15449 5.16066 5.22703 7.39917 22.44985 22.49832 22.57530 22.59841 22.63853 22.67045 41.51502 191.63834 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 S O C C C C C C H H H H H H H H H H H H 0.147760 -0.234474 -0.352788 -0.316318 -0.344546 -0.662507 -0.248097 -0.691715 0.251821 0.199073 0.223620 0.229129 0.187693 0.271541 0.254886 0.208238 0.237251 0.214254 0.207296 0.217883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O C C C C C C 0.147760 -0.234474 -0.100967 0.106375 0.072276 -0.136079 0.197392 -0.052282 0.00000 -2.43062672e-01 4.88541336e-01 -1.85932895e-01 1.04994053e+02 -1.81939949e+00 8.08482782e+01 -4.76979991e+00 9.64782259e-01 6.42077640e+01 -14.0462 -7.0905 -0.0028 0.0022 0.0022 9.6076 60.3757 81.4816 95.9858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.2264 81.4166 95.9274 140.9402 233.3956 251.8370 287.6769 311.7695 451.9068 476.9401 535.2552 653.5093 701.5879 735.3502 799.7262 866.1604 890.8134 907.3985 933.9994 996.1411 1023.1332 1044.7758 1074.3030 1106.5715 1138.3163 1147.4343 1184.4342 1203.3125 1239.1982 1266.0462 1282.0519 1290.7409 1326.9498 1347.2042 1357.4242 1388.9411 1447.2700 1449.4312 1462.3831 1475.0965 1478.0378 1486.3155 2968.5434 2973.0813 2977.1659 2983.9776 2993.6201 3034.2120 3043.0786 3059.7545 3074.1791 3076.7048 3090.0371 3122.5598 2.7910 1.8803 2.9397 3.3799 1.1234 2.3088 4.1083 2.9311 6.2245 3.1201 3.7227 3.7258 4.8524 1.2096 1.9487 1.7159 1.6777 1.6768 2.3458 2.4151 1.8375 2.8012 1.7802 2.0998 2.0444 1.5098 1.1841 1.3407 1.2966 1.1839 1.2574 1.1200 1.2546 1.3264 1.4883 1.2128 1.0885 1.0856 1.0931 1.0501 1.0438 1.0810 1.0667 1.0363 1.0645 1.0841 1.0622 1.0952 1.0567 1.1011 1.0991 1.1019 1.0978 1.1101 0.0060 0.0073 0.0159 0.0396 0.0361 0.0863 0.2003 0.1679 0.7489 0.4182 0.6284 0.9375 1.4072 0.3854 0.7343 0.7585 0.7844 0.8134 1.2057 1.4120 1.1333 1.8015 1.2105 1.5149 1.5608 1.1712 0.9787 1.1438 1.1731 1.1180 1.2176 1.0994 1.3015 1.4184 1.6158 1.3785 1.3433 1.3437 1.3773 1.3463 1.3435 1.4070 5.5385 5.3970 5.5592 5.6875 5.6083 5.9409 5.7653 6.0736 6.1199 6.1453 6.1758 6.3772 2.0012 0.6532 2.4457 1.5199 0.0415 6.6400 2.3495 3.0941 1.6032 7.9363 1.1266 2.3677 32.6742 7.0022 27.2128 5.9448 5.7988 7.2172 14.0315 24.2681 9.6639 12.6827 8.7472 16.6019 8.7344 11.7807 15.4915 13.7137 1.5874 19.7364 2.8294 0.3311 7.7958 0.3705 13.0784 7.8464 2.8590 11.4739 3.1424 3.6518 11.8443 14.5668 65.9691 40.2177 7.8395 55.1501 23.1894 2.2573 27.9497 2.2810 49.2589 92.3597 21.3513 20.0058 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.01 0.05 -0.04 0.01 0.12 0.01 0.03 0.10 0.02 0.05 0.09 0.01 0.04 0.06 -0.10 -0.01 -0.20 -0.02 0.00 -0.07 0.07 -0.10 -0.19 0.02 0.06 0.10 0.01 0.05 0.08 0.03 0.04 0.09 0.10 0.01 0.22 -0.14 0.18 0.05 -0.32 0.00 -0.20 -0.02 -0.03 -0.39 0.13 0.02 -0.10 -0.10 -0.01 -0.09 0.21 -0.28 -0.18 -0.01 -0.05 -0.39 0.06 -0.08 -0.18 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