Gaussian 09 GINC-KIMIK2027 CBGUSER 000270749 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.10719999999992 0 1 AuxInfo=1/0/N:10,11,13,12,14,8,9,7,4,6,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.1/rA:25OO1NNN2N2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;;;s3s5s7;s4s5s6;s3;s3;s2s4;s12;s1s6s13;s10;s10;s10;s11;s11;s11;s4;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19586.inp" -scrdir="/scratch/" chk=000270749.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 000270749 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 10 11 11 11 12 13 13 14 25 12 8 10 11 9 12 21 8 9 9 14 8 23 24 15 16 17 18 19 20 13 14 22 1.3637 0.9974 1.2128 1.3892 1.4845 1.4811 1.3996 1.47 1.0268 1.3509 1.3791 1.3688 1.3814 1.4164 1.0113 1.021 1.1038 1.106 1.1039 1.1015 1.1117 1.1047 1.4298 1.381 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 14 8 8 10 9 9 12 8 9 8 8 23 3 3 5 4 4 5 3 3 3 15 15 16 3 3 3 18 18 19 2 2 4 12 12 14 1 1 6 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 25 10 11 11 12 21 21 9 14 23 24 24 5 7 7 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 4 13 13 14 22 22 6 13 13 111.1754 120.052 120.7735 115.4561 122.0735 119.8357 118.0157 128.4969 116.822 118.2999 114.8128 112.5242 129.1473 116.6702 113.6323 114.6098 121.5649 123.7356 109.9366 112.2115 111.0789 109.1451 107.6441 106.6661 109.9025 112.0777 110.5686 109.0821 107.4881 107.5837 114.932 130.9675 114.0985 120.0461 116.3931 123.5601 111.2231 123.4207 125.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 21 21 9 9 21 21 9 9 8 8 14 14 9 9 23 23 24 24 2 2 4 4 12 12 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 8 8 9 9 9 9 14 14 8 8 8 8 13 13 13 13 14 14 14 14 6 13 5 7 5 7 15 16 17 15 16 17 18 19 20 18 19 20 5 6 5 6 2 13 2 13 3 7 4 6 4 5 1 13 3 5 3 5 14 22 14 22 1 6 1 6 -178.8152 2.0038 168.5571 -20.5724 11.2656 -177.8639 85.2304 -36.4337 -155.7337 -116.3219 122.014 2.7139 -161.6293 76.901 -43.1256 40.0911 -81.3786 158.5947 174.0859 -2.5929 -2.7012 -179.3801 -179.0569 1.3928 -2.2138 178.2359 -45.6336 143.2694 169.9348 -13.4681 2.2768 -174.0919 179.8654 -0.9727 -34.8311 137.45 -171.5723 0.7088 -179.5509 0.7346 -0.091 -179.8055 178.9632 -0.1008 -1.3437 179.5923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5212 LenP2D= 17750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.33D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00558 0.00635 0.01173 0.01300 0.01324 0.01595 0.01785 0.01867 0.01999 0.02065 0.02108 0.02170 0.02223 0.02967 0.04026 0.04513 0.06865 0.07019 0.07289 0.07325 0.07550 0.15674 0.15798 0.15952 0.15998 0.16000 0.16005 0.16022 0.16050 0.16099 0.16207 0.16327 0.22764 0.23527 0.23687 0.24638 0.24908 0.25012 0.25021 0.25481 0.25624 0.29486 0.31782 0.32467 0.32993 0.33196 0.33259 0.33348 0.33643 0.34098 0.34629 0.35749 0.39683 0.42924 0.43397 0.43850 0.44452 0.45876 0.47110 0.48015 0.48112 0.48822 0.49994 0.50619 0.51331 0.54388 0.87646 1.10006 RFO step: Lambda=-2.14017282D-06. 1 2 3 0.00276310 0.00000598 0.00000000 0.00000853 0.00000803 0.00000803 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.64615 1.87186 2.39916 2.60478 2.78664 2.78505 2.62984 2.71623 1.93547 2.53682 2.59210 2.55948 2.59240 2.62074 1.92244 1.92308 2.09639 2.08386 2.08501 2.08702 2.08729 2.08314 2.73959 2.64112 2.06612 1.91891 2.12901 2.12058 2.03246 2.17606 2.05960 2.04660 2.18835 2.03824 2.14301 2.01953 2.08110 2.21729 2.03919 2.02514 1.99510 2.11323 2.17267 1.96150 1.92612 1.89993 1.90995 1.88694 1.87706 1.89984 1.93379 1.91845 1.93003 1.89208 1.88924 2.09008 2.22798 1.96512 2.08468 2.04941 2.14909 1.95933 2.13493 2.18891 -3.13011 0.01681 2.87417 -0.33006 -0.21458 2.86437 1.68161 -0.45560 -2.51180 -1.51031 2.63567 0.57947 -2.54867 1.60857 -0.47875 0.64299 -1.48296 2.71290 3.05414 -0.01943 -0.03991 -3.11349 -3.13030 0.01158 -0.03592 3.10595 -0.69819 2.50561 2.93270 -0.27957 0.01162 -3.05476 -3.13379 0.00227 -0.38496 2.70100 3.05792 -0.13931 -3.13911 -0.00075 0.00217 3.14053 3.12628 -0.00925 -0.01188 3.13577 0.00017 0.00010 0.00039 -0.00010 -0.00003 -0.00008 0.00006 -0.00017 -0.00004 0.00002 -0.00012 0.00022 -0.00004 -0.00023 -0.00004 -0.00006 0.00007 -0.00001 -0.00004 0.00004 0.00004 -0.00002 -0.00014 0.00009 -0.00011 0.00000 -0.00014 -0.00011 0.00025 -0.00002 0.00006 -0.00004 -0.00035 -0.00003 -0.00012 0.00015 -0.00003 -0.00006 -0.00016 0.00021 0.00011 -0.00007 -0.00003 0.00004 -0.00007 0.00000 0.00000 -0.00003 0.00005 0.00006 0.00000 -0.00001 -0.00006 -0.00002 0.00001 -0.00004 -0.00012 0.00016 -0.00009 0.00002 0.00007 -0.00005 0.00000 0.00005 0.00001 -0.00001 0.00003 0.00005 0.00006 0.00007 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00014 -0.00011 0.00014 -0.00011 0.00004 0.00004 0.00004 0.00004 0.00018 0.00017 -0.00005 0.00021 0.00011 -0.00017 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00008 -0.00001 0.00008 -0.00017 -0.00007 0.00006 -0.00009 -0.00004 0.00001 0.00006 0.00003 0.00002 -0.00025 -0.00018 -0.00010 0.00005 0.00000 -0.00002 0.00008 -0.00001 -0.00011 -0.00005 0.00004 -0.00008 0.00013 0.00004 0.00032 -0.00033 -0.00001 -0.00005 0.00006 -0.00016 0.00001 -0.00010 0.00022 0.00018 0.00031 0.00004 -0.00026 -0.00008 -0.00005 0.00025 0.00015 -0.00018 -0.00006 0.00014 0.00003 -0.00009 0.00005 0.00003 -0.00008 -0.00009 0.00002 0.00008 0.00006 -0.00015 0.00008 -0.00005 -0.00001 0.00007 -0.00002 0.00001 0.00001 0.00016 0.00000 -0.00049 0.00102 -0.00167 -0.00015 0.00303 0.00287 0.00312 0.00417 0.00402 0.00426 0.00100 0.00107 0.00101 -0.00014 -0.00007 -0.00013 0.00145 -0.00064 0.00120 -0.00089 0.00126 -0.00020 0.00150 0.00005 0.00113 -0.00038 -0.00097 0.00119 0.00090 -0.00140 -0.00053 -0.00037 -0.00020 0.00116 -0.00190 -0.00054 -0.00088 -0.00109 0.00071 0.00050 -0.00029 -0.00047 -0.00008 -0.00025 0.00039 0.00010 0.00063 0.00007 0.00030 -0.00016 -0.00007 -0.00064 -0.00001 0.00006 -0.00024 0.00046 -0.00020 0.00002 0.00014 0.00002 0.00009 -0.00014 -0.00004 0.00003 0.00008 0.00004 -0.00032 0.00020 -0.00023 -0.00031 -0.00056 -0.00035 0.00075 -0.00010 0.00044 -0.00035 -0.00004 -0.00008 -0.00092 0.00034 -0.00080 -0.00013 -0.00089 0.00090 0.00059 -0.00018 -0.00014 -0.00035 -0.00001 0.00015 -0.00018 -0.00046 0.00091 0.00012 0.00003 0.00017 -0.00039 -0.00015 0.00022 -0.00027 -0.00035 0.00062 -0.00054 0.00032 0.00022 -0.00018 -0.00007 0.00025 0.00002 -0.00030 -0.00102 -0.00329 0.00270 0.00043 -0.00105 -0.00056 -0.00175 -0.00463 -0.00414 -0.00532 -0.00276 -0.00237 -0.00277 0.00080 0.00119 0.00079 0.00153 -0.00253 0.00167 -0.00240 0.00030 0.00163 0.00018 0.00151 -0.00160 0.00070 -0.00290 0.00133 0.00170 -0.00282 -0.00058 -0.00025 -0.00312 -0.00517 0.00212 0.00007 0.00132 0.00111 -0.00014 -0.00035 -0.00016 -0.00052 0.00006 -0.00030 0.00043 0.00018 0.00061 0.00016 0.00012 -0.00023 -0.00001 -0.00073 -0.00005 0.00007 -0.00017 0.00049 -0.00018 -0.00023 -0.00004 -0.00008 0.00014 -0.00014 -0.00005 0.00011 0.00007 -0.00007 -0.00038 0.00023 -0.00031 -0.00018 -0.00051 -0.00003 0.00043 -0.00011 0.00040 -0.00029 -0.00020 -0.00007 -0.00097 0.00061 -0.00058 0.00018 -0.00086 0.00064 0.00051 -0.00023 0.00010 -0.00020 -0.00019 0.00009 -0.00004 -0.00042 0.00082 0.00017 0.00006 0.00009 -0.00049 -0.00013 0.00029 -0.00021 -0.00050 0.00070 -0.00060 0.00031 0.00029 -0.00019 -0.00006 0.00026 0.00018 -0.00030 -0.00151 -0.00227 0.00103 0.00027 0.00197 0.00231 0.00137 -0.00046 -0.00012 -0.00106 -0.00177 -0.00131 -0.00177 0.00067 0.00112 0.00066 0.00299 -0.00317 0.00287 -0.00329 0.00155 0.00143 0.00168 0.00156 -0.00047 0.00033 -0.00387 0.00252 0.00261 -0.00422 -0.00112 -0.00062 -0.00333 -0.00401 0.00022 -0.00047 0.00043 0.00002 0.00057 0.00015 -0.00045 -0.00099 -0.00001 -0.00056 2.64658 1.87204 2.39977 2.60493 2.78677 2.78482 2.62983 2.71551 1.93542 2.53689 2.59193 2.55997 2.59222 2.62051 1.92240 1.92299 2.09653 2.08372 2.08496 2.08713 2.08737 2.08307 2.73921 2.64135 2.06581 1.91873 2.12851 2.12055 2.03289 2.17595 2.06000 2.04632 2.18814 2.03817 2.14204 2.02013 2.08052 2.21747 2.03834 2.02578 1.99561 2.11299 2.17277 1.96130 1.92593 1.90001 1.90990 1.88651 1.87788 1.90001 1.93385 1.91854 1.92955 1.89195 1.88953 2.08988 2.22749 1.96582 2.08408 2.04972 2.14938 1.95914 2.13487 2.18916 -3.12993 0.01651 2.87266 -0.33233 -0.21355 2.86464 1.68358 -0.45329 -2.51043 -1.51076 2.63555 0.57841 -2.55043 1.60726 -0.48052 0.64366 -1.48184 2.71356 3.05713 -0.02261 -0.03704 -3.11678 -3.12875 0.01300 -0.03424 3.10751 -0.69866 2.50593 2.92883 -0.27705 0.01423 -3.05898 -3.13490 0.00165 -0.38829 2.69699 3.05813 -0.13978 -3.13868 -0.00073 0.00274 3.14069 3.12583 -0.01024 -0.01190 3.13521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000099 0.008309 0.002764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.077938e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 10 11 11 11 12 13 13 14 25 12 8 10 11 9 12 21 8 9 9 14 8 23 24 15 16 17 18 19 20 13 14 22 1.4003 0.9905 1.2696 1.3784 1.4746 1.4738 1.3917 1.4374 1.0242 1.3424 1.3717 1.3544 1.3718 1.3868 1.0173 1.0176 1.1094 1.1027 1.1033 1.1044 1.1045 1.1024 1.4497 1.3976 1.0933 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 14 8 8 10 9 9 12 8 9 8 8 23 3 3 5 4 4 5 3 3 3 15 15 16 3 3 3 18 18 19 2 2 4 12 12 14 1 1 6 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 25 10 11 11 12 21 21 9 14 23 24 24 5 7 7 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 4 13 13 14 22 22 6 13 13 109.9453 121.9836 121.5003 116.4515 124.6791 118.0064 117.2617 125.383 116.7824 122.7855 115.7104 119.2381 127.0416 116.8372 116.0321 114.3108 121.0789 124.4848 112.3859 110.3584 108.8579 109.4318 108.1137 107.5473 108.8528 110.798 109.9192 110.5827 108.408 108.2453 119.7529 127.654 112.5931 119.4433 117.4228 123.1336 112.2615 122.3227 125.415 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 25 25 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 21 21 9 9 21 21 9 9 8 8 14 14 9 9 23 23 24 24 2 2 4 4 12 12 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 14 14 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 8 8 9 9 9 9 14 14 8 8 8 8 13 13 13 13 14 14 14 6 13 5 7 5 7 15 16 17 15 16 17 18 19 20 18 19 20 5 6 5 6 2 13 2 13 3 7 4 6 4 5 1 13 3 5 3 5 14 22 14 22 1 6 1 -179.3423 0.9634 164.6777 -18.9113 -12.2944 164.1166 96.3491 -26.104 -143.9155 -86.5343 151.0126 33.2011 -146.0277 92.1641 -27.4304 36.8406 -84.9675 155.438 174.9896 -1.1135 -2.2867 -178.3898 -179.3531 0.6632 -2.0583 177.958 -40.0033 143.5607 168.0312 -16.0181 0.6657 -175.0251 -179.5527 0.1303 -22.0565 154.7558 175.2057 -7.982 -179.8577 -0.0428 0.1245 179.9393 179.1229 -0.53 -0.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85940 0.95330 0.88154 1.12545 1.06775 1.26998 0.32744 0.28559 0.48978 1.13240 0.85929 0.96761 0.82911 1.19140 1.17427 1.05939 0.33132 0.33818 0.35848 1.15920 0.83113 0.82502 0.67474 0.95660 1.13826 0.97285 0.07966 0.35318 0.10576 1.15926 0.83100 0.83439 0.74198 0.97879 1.00163 1.11052 0.08331 0.25217 0.41965 1.15946 0.83070 0.85486 0.69577 0.89344 1.04557 1.07212 -0.09783 0.33665 0.36451 1.15967 0.83039 0.87730 0.74129 1.03247 0.95723 0.96831 0.15609 0.05185 0.31716 1.15920 0.83118 0.83207 0.76041 0.98092 1.15435 0.98219 0.17773 0.50037 0.22218 1.17450 0.81446 0.78302 0.23575 0.87824 0.78781 0.83014 0.01147 0.15983 0.08270 1.17446 0.81438 0.78155 0.26966 0.85649 0.86770 0.79535 0.00114 0.19129 0.19884 1.17425 0.81441 0.73441 0.70864 0.80173 0.92150 0.96484 0.09375 0.19209 0.23016 1.17427 0.81436 0.73501 0.71593 0.86194 0.97019 0.84996 0.12916 0.24487 0.13767 1.17451 0.81405 0.79434 0.18055 0.81151 0.90946 0.79329 0.06582 0.11836 0.14944 1.17414 0.81429 0.73511 0.49384 0.91841 0.89155 0.89529 0.14642 0.15132 0.27819 1.17445 0.81411 0.78862 0.23675 0.93070 0.79329 0.79920 0.08126 0.00739 0.17672 0.51322 0.25758 0.50692 0.22738 0.50955 0.24615 0.51435 0.26867 0.49837 0.20155 0.50980 0.23851 0.48277 0.18050 0.51149 0.24865 0.50301 0.19636 0.48845 0.17678 0.47930 0.15960 6.9981 0.6134 -2.9341 7.6131 -71.5014 -81.0625 -78.8617 -19.2651 4.0500 -1.0787 5.6404 -3.9206 -1.7198 -19.2651 4.0500 -1.0787 137.6849 19.9834 6.3313 -3.8894 54.0188 -38.2292 30.5666 3.8501 8.4152 -20.4742 -2755.7676 -650.0532 -601.7991 -242.1030 404.9655 12.3699 116.2707 306.9622 115.0945 -514.6903 -589.7744 -220.6324 40.0439 138.3713 16.6845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:10,11,13,12,14,8,9,7,4,6,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.1/rA:25OO1NNN2N2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;;;s3s5s7;s4s5s6;s3;s3;s2s4;s12;s1s6s13;s10;s10;s10;s11;s11;s11;s4;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.882498 0.000000 4.967091 6.590911 0.000000 4.087597 2.342877 4.333188 0.000000 4.713198 4.658071 2.435443 2.321626 0.000000 2.301777 4.174544 3.127287 2.391061 2.412410 0.000000 6.227824 6.919205 2.355691 4.606321 2.315069 4.108890 0.000000 5.106018 5.937643 1.378389 3.595969 1.342425 2.932159 1.386836 0.000000 3.548006 3.636271 3.062568 1.391654 1.371681 1.354419 3.547199 2.411654 0.000000 5.777816 8.003637 1.474627 5.746074 3.756010 4.262654 2.815425 2.495542 4.419748 0.000000 4.503445 6.180974 1.473784 4.172862 2.973304 2.980530 3.714797 2.488949 3.087562 2.506531 0.000000 3.762343 1.269581 5.469120 1.437368 3.687790 2.908835 5.950352 4.892579 2.505795 6.844279 5.085364 0.000000 2.450911 2.441781 5.448171 2.401843 4.156539 2.461182 6.267013 5.125974 2.792937 6.679554 4.959806 1.449726 0.000000 1.400283 3.663333 4.426835 2.691206 3.618728 1.371837 5.456349 4.292560 2.321823 5.515117 4.015210 2.459070 1.397620 0.000000 6.797875 8.721998 2.156675 6.449024 4.379254 5.209519 3.189060 3.096226 5.201408 1.109361 3.024979 7.620807 7.572643 6.475630 0.000000 5.975112 8.281920 2.126490 5.999717 3.915449 4.475361 2.526549 2.639031 4.646735 1.102729 3.394165 7.112330 6.935315 5.743896 1.805729 0.000000 5.475778 8.304521 2.107998 6.164007 4.436979 4.370861 3.828027 3.315217 4.821805 1.103340 2.591228 7.098856 6.723399 5.465651 1.791406 1.779611 0.000000 5.342823 7.131344 2.107997 5.199676 3.967118 4.046716 4.362604 3.319317 4.176769 2.610463 1.104402 6.081111 5.935656 4.997765 2.795489 3.671414 2.516501 0.000000 3.531067 5.950823 2.132625 4.123524 3.336162 2.455302 4.310106 3.037680 3.026583 2.989115 1.104547 4.782419 4.358652 3.276723 3.733560 3.731174 2.751929 1.815884 0.000000 4.689546 5.440777 2.119956 3.523923 2.670448 2.991760 3.917558 2.625987 2.723098 3.404005 1.102350 4.465262 4.591123 3.927714 3.799697 4.228617 3.657735 1.789907 1.788191 0.000000 5.109392 2.544049 4.689840 1.024209 2.462064 3.297631 4.619724 3.788034 2.079495 6.117164 4.644990 2.112746 3.335381 3.714446 6.696706 6.360725 6.672838 5.611962 4.805232 3.875764 0.000000 2.757007 2.729067 6.467564 3.399437 5.249346 3.452632 7.344453 6.205404 3.886191 7.654713 5.891383 2.181080 1.093345 2.195273 8.565632 7.913171 7.611402 6.811669 5.200052 5.538361 4.254632 0.000000 6.979595 7.874738 2.616848 5.548721 3.230747 4.937845 1.017310 2.118057 4.462438 2.599831 4.027944 6.900982 7.183027 6.304650 2.666657 2.266188 3.683877 4.445116 4.728454 4.354547 5.540023 8.258545 0.000000 6.545033 6.727793 3.256747 4.519820 2.439121 4.397100 1.017648 2.045345 3.666852 3.814509 4.519652 5.863747 6.321985 5.665175 4.195122 3.426138 4.797791 5.256324 5.052445 4.567459 4.399095 7.387936 1.755522 0.000000 0.990548 4.893629 5.924991 4.572064 5.534853 3.152941 7.163270 6.034367 4.282835 6.757331 5.373643 3.937392 2.498067 1.971873 7.767278 6.963602 6.424602 6.178822 4.390662 5.473447 5.589077 2.382317 7.941374 7.429673 0.000000 1.1994516 0.4176832 0.3448508 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5220 LenP2D= 17799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.34D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -696.360702260243 -696.350223122236 0.010479138007 -696.180884250112 0.169338872124 -696.434093860743 -0.253209610632 -696.634605733254 -0.200511872511 -696.673776075623 -0.039170342369 -696.683894689301 -0.010118613678 -696.684649282787 -0.000754593486 -696.684947285542 -0.000298002755 -696.684993674543 -0.000046389001 -696.685001093919 -0.000007419376 -696.685002786714 -0.000001692796 -696.684848518961 0.000154267754 -696.684848812487 -0.000000293526 -696.684848767956 0.000000044531 -696.684848856452 -0.000000088496 -696.684848862569 -0.000000006117 -696.684848863055 -0.000000000486 -696.684848863142 -0.000000000087 -696.684848863149 -0.000000000007 -696.684848863162 -0.000000000013 -696.684848863 21 6.937303407204e+02 -3.419898186667e+03 1.133755860297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75327917e+00 2.41349081e-01 -1.15438332e+00 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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008899970 0.026810522 -0.008516063 -0.068191630 -0.041312583 0.027809195 -0.005734670 0.015643294 0.006996485 0.008378214 0.024032939 -0.010423319 -0.000434478 0.009472898 -0.004250540 -0.002564525 -0.008844247 0.008300376 -0.008611085 -0.001984467 -0.010910296 -0.001424992 -0.014168734 0.009466165 0.002533485 -0.001196545 -0.002209453 0.004293795 -0.001443279 0.001635318 -0.005815585 -0.000952069 -0.003471644 0.064347453 0.011693243 -0.016880982 -0.006531291 0.000386523 0.002077468 0.019617994 -0.017635256 0.002233172 0.003853691 -0.000013491 -0.000626290 -0.001815700 -0.002833377 0.001783929 -0.004012877 -0.003000612 0.000439916 0.003854845 -0.002283804 -0.000128700 0.001861037 -0.005094609 0.002219408 0.001734649 0.001008348 0.001781480 -0.000993848 0.003295855 -0.000883966 -0.006474978 0.004203448 -0.000504924 0.012065289 0.002174133 -0.005832967 -0.006847310 0.004510055 0.000380915 0.005812489 -0.002468183 -0.000484685 0.068191630 0.014472429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.699918044435 -696.700013681060 -0.000095636625 -696.700005110664 0.000008570395 -696.700015013569 -0.000009902904 -696.699874360173 0.000140653395 -696.699874080284 0.000000279890 -696.699874675810 -0.000000595526 -696.699874838522 -0.000000162712 -696.699874889561 -0.000000051039 -696.699874890812 -0.000000001251 -696.699874891036 -0.000000000224 -696.699874891066 -0.000000000030 -696.699874891062 0.000000000004 -696.699874891 13 6.936026965356e+02 -3.426732693249e+03 1.137185049675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793171 -18.709491 -14.055491 -14.037060 -14.031268 -13.986830 -13.983756 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85938 0.95454 0.89115 1.12099 1.04585 1.27955 0.32471 0.29045 0.50644 1.13251 0.85920 0.97152 0.85637 1.13298 1.18806 1.05761 0.32530 0.37216 0.38520 1.15913 0.83121 0.82007 0.65548 0.98349 1.13292 0.97419 0.10079 0.32870 0.10579 1.15921 0.83103 0.83452 0.72633 0.98195 1.00876 1.12010 0.04778 0.24366 0.42581 1.15943 0.83071 0.85310 0.69853 0.89684 1.06462 1.06096 -0.10124 0.32531 0.36185 1.15962 0.83044 0.87539 0.72522 1.05144 0.96013 0.96251 0.16319 0.01859 0.31109 1.15908 0.83133 0.82231 0.73761 0.97103 1.18125 0.99762 0.16935 0.52268 0.24279 1.17445 0.81446 0.78218 0.19892 0.88590 0.79101 0.84174 0.00817 0.14012 0.09920 1.17441 0.81436 0.78025 0.26134 0.86076 0.87679 0.80111 0.00686 0.19480 0.19231 1.17425 0.81442 0.73356 0.71258 0.81843 0.90891 0.96313 0.10951 0.18948 0.22436 1.17426 0.81437 0.73472 0.71790 0.87368 0.98037 0.83458 0.13126 0.24275 0.12953 1.17455 0.81413 0.79052 0.20665 0.81220 0.90059 0.77616 0.06389 0.13194 0.16514 1.17421 0.81429 0.73651 0.51232 0.91007 0.88549 0.87856 0.12597 0.14024 0.28670 1.17448 0.81413 0.78620 0.26927 0.92791 0.78320 0.79439 0.09273 0.00081 0.18850 0.51029 0.25951 0.50959 0.23982 0.51008 0.23310 0.51307 0.26674 0.50327 0.20228 0.51044 0.23627 0.48415 0.17407 0.50717 0.25675 0.49378 0.17991 0.48567 0.16873 0.48423 0.15808 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 24 25 O O N N N N N C C C C C C C H H H H H H H H H H H -0.405426 -0.280911 -0.091765 -0.379155 -0.150120 -0.057622 -0.635055 0.263851 0.037017 -0.648632 -0.633418 0.164242 -0.464378 0.168373 0.230204 0.250587 0.256826 0.220194 0.294451 0.253288 0.341785 0.236074 0.326306 0.345601 0.357684 0.00000 3.19566720e+00 2.85738962e-01 -1.09616662e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1226 0.7263 -2.7862 8.6178 -72.8400 -83.1852 -77.7979 -18.3803 4.9540 -0.1360 5.1011 -5.2441 0.1431 -18.3803 4.9540 -0.1360 167.1228 21.4907 8.3965 -8.8106 59.5501 -29.3688 30.3908 1.4231 5.6916 -16.8834 -2697.9994 -704.6204 -561.9393 -235.0888 408.8149 14.9261 100.3799 286.7267 100.6240 -531.8760 -555.9971 -219.5820 39.1606 121.7321 12.8929 0 -696.6998749 4.699E-9 1.602E-4 3.7925142,-3.8988932,0.106379,-13.6653394,3.6831494,-0.1010834 C01 [X(C7H11N5O2)] 3.1956672 0.285739 -1.0961666 @ 0.000107900 0.000126914 -0.000035092 -0.000314768 -0.000202206 0.000117696 0.000048268 0.000026593 -0.000154917 -0.000199556 -0.000082115 -0.000102445 -0.000127911 -0.000117818 -0.000128430 -0.000056481 0.000192511 -0.000328865 -0.000197695 0.000038602 -0.000105068 0.000126827 0.000054412 0.000082789 0.000261735 -0.000036531 0.000626061 -0.000033589 0.000071141 0.000152764 -0.000034974 -0.000066186 0.000250777 0.000624578 0.000315521 -0.000234367 -0.000340622 -0.000036758 0.000081525 0.000107408 -0.000279259 -0.000012239 0.000060518 -0.000012311 -0.000049929 -0.000019842 -0.000049992 0.000025638 0.000010755 -0.000049309 -0.000008489 -0.000022359 0.000037804 -0.000056320 -0.000006148 0.000049331 -0.000029092 0.000025479 0.000011400 -0.000012373 -0.000062792 0.000016229 -0.000037686 0.000090618 -0.000068910 0.000018692 -0.000056749 0.000001676 -0.000029055 0.000101635 0.000022038 -0.000038186 -0.000092234 0.000037223 0.000006610 186.10719999999992 AuxInfo=1/0/N:10,11,13,12,14,8,9,7,4,6,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.1/rA:25OO1NNN2N2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;;;s3s5s7;s4s5s6;s3;s3;s2s4;s12;s1s6s13;s10;s10;s10;s11;s11;s11;s4;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000270749 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H11N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10719999999992 0 1 AuxInfo=1/0/N:10,11,13,12,14,8,9,7,4,6,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.1/rA:25OO1NNN2N2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;;;s3s5s7;s4s5s6;s3;s3;s2s4;s12;s1s6s13;s10;s10;s10;s11;s11;s11;s4;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7038.inp" -scrdir="/scratch/" chk=000270749-Freq.chk nprocshared=4 mem=3GB #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 000270749 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 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| 0.000642 0.000161 0.030660 0.009249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.914243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.2450340602 162 380 162 52 52 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 25 25 25 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 0 0 186.10719999999992 AuxInfo=1/0/N:10,11,13,12,14,8,9,7,4,6,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.1/rA:25OO1NNN2N2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;;;s3s5s7;s4s5s6;s3;s3;s2s4;s12;s1s6s13;s10;s10;s10;s11;s11;s11;s4;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.882498 0.000000 4.967092 6.590910 0.000000 4.087598 2.342876 4.333188 0.000000 4.713198 4.658070 2.435443 2.321626 0.000000 2.301778 4.174544 3.127287 2.391062 2.412409 0.000000 6.227825 6.919205 2.355692 4.606321 2.315070 4.108890 0.000000 5.106018 5.937643 1.378389 3.595969 1.342426 2.932159 1.386837 0.000000 3.548008 3.636271 3.062568 1.391654 1.371681 1.354419 3.547199 2.411654 0.000000 5.777816 8.003637 1.474627 5.746074 3.756011 4.262654 2.815426 2.495542 4.419748 0.000000 4.503446 6.180974 1.473783 4.172863 2.973305 2.980530 3.714797 2.488949 3.087562 2.506531 0.000000 3.762343 1.269581 5.469120 1.437368 3.687790 2.908834 5.950352 4.892579 2.505794 6.844279 5.085364 0.000000 2.450911 2.441781 5.448171 2.401844 4.156540 2.461182 6.267013 5.125974 2.792937 6.679555 4.959806 1.449726 0.000000 1.400283 3.663333 4.426835 2.691207 3.618728 1.371837 5.456349 4.292560 2.321824 5.515117 4.015210 2.459069 1.397620 0.000000 6.797876 8.721998 2.156675 6.449024 4.379254 5.209519 3.189061 3.096226 5.201408 1.109361 3.024978 7.620807 7.572643 6.475630 0.000000 5.975112 8.281919 2.126490 5.999717 3.915449 4.475360 2.526549 2.639031 4.646734 1.102730 3.394164 7.112329 6.935315 5.743896 1.805730 0.000000 5.475778 8.304521 2.107998 6.164007 4.436980 4.370861 3.828028 3.315217 4.821805 1.103340 2.591228 7.098856 6.723400 5.465651 1.791406 1.779612 0.000000 5.342823 7.131344 2.107997 5.199675 3.967118 4.046715 4.362604 3.319316 4.176769 2.610463 1.104402 6.081111 5.935656 4.997765 2.795488 3.671413 2.516501 0.000000 3.531067 5.950823 2.132625 4.123524 3.336162 2.455302 4.310107 3.037680 3.026583 2.989116 1.104548 4.782418 4.358652 3.276722 3.733560 3.731174 2.751929 1.815884 0.000000 4.689547 5.440777 2.119956 3.523923 2.670448 2.991760 3.917559 2.625987 2.723098 3.404005 1.102351 4.465261 4.591123 3.927714 3.799697 4.228617 3.657735 1.789907 1.788192 0.000000 5.109393 2.544048 4.689840 1.024208 2.462064 3.297631 4.619724 3.788034 2.079495 6.117164 4.644990 2.112746 3.335381 3.714446 6.696706 6.360725 6.672838 5.611961 4.805231 3.875764 0.000000 2.757007 2.729067 6.467564 3.399437 5.249346 3.452632 7.344453 6.205405 3.886191 7.654714 5.891383 2.181080 1.093345 2.195273 8.565633 7.913171 7.611402 6.811669 5.200052 5.538361 4.254632 0.000000 6.979596 7.874737 2.616848 5.548721 3.230747 4.937844 1.017310 2.118057 4.462437 2.599831 4.027943 6.900981 7.183027 6.304650 2.666657 2.266187 3.683877 4.445116 4.728454 4.354547 5.540022 8.258545 0.000000 6.545033 6.727792 3.256747 4.519819 2.439120 4.397098 1.017647 2.045345 3.666850 3.814509 4.519651 5.863746 6.321984 5.665174 4.195121 3.426137 4.797791 5.256323 5.052444 4.567458 4.399095 7.387936 1.755522 0.000000 0.990548 4.893629 5.924992 4.572065 5.534853 3.152941 7.163271 6.034367 4.282836 6.757331 5.373643 3.937391 2.498066 1.971873 7.767279 6.963603 6.424602 6.178823 4.390662 5.473448 5.589077 2.382317 7.941374 7.429673 0.000000 C7H11N5O2 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 0 0 186.10719999999992 AuxInfo=1/0/N:10,11,13,12,14,8,9,7,4,6,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.1/rA:25OO1NNN2N2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;;;;;s3s5s7;s4s5s6;s3;s3;s2s4;s12;s1s6s13;s10;s10;s10;s11;s11;s11;s4;s13;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1994514 0.4176832 0.3448508 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= 5671 NPrTT= 29247 LenC2= 5220 LenP2D= 17799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.34D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -696.375317139387 -696.355643240917 0.019673898470 -696.193764958006 0.161878282911 -696.412327115667 -0.218562157660 -696.655412075858 -0.243084960191 -696.688225897700 -0.032813821843 -696.698818811618 -0.010592913917 -696.699519066662 -0.000700255044 -696.699818671125 -0.000299604463 -696.699864016367 -0.000045345241 -696.699871116284 -0.000007099917 -696.699887711488 -0.000016595204 -696.699887505796 0.000000205692 -696.699888009467 -0.000000503670 -696.699888032096 -0.000000022630 -696.699888085013 -0.000000052917 -696.699888086282 -0.000000001269 -696.699888086349 -0.000000000067 -696.699888086356 -0.000000000006 -696.699888086377 -0.000000000022 -696.699888086 20 6.936026596628e+02 -3.426732593854e+03 1.137185012044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 4.33D+02 1.32D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 9.85D+01 1.60D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 6.11D-01 1.41D-01. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 2.91D-04 2.05D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 1.29D-07 4.12D-05. 9 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 1.62D-11 4.12D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.21D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.602 -1.534 124.721 7.754 0.385 73.825 349.211 -25.261 259.222 29.634 -9.833 120.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005.400S 2018-03-16T15:45:59.000+01:00 -18.79317 -18.70949 -14.05548 -14.03706 -14.03127 -13.98682 -13.98377 -10.03421 -10.01108 -9.99646 -9.98820 -9.95374 -9.93462 -9.89181 -0.97828 -0.94051 -0.92701 -0.89306 -0.84690 -0.81148 -0.80816 -0.69646 -0.67624 -0.65834 -0.61168 -0.58995 -0.54155 -0.52041 -0.50361 -0.49031 -0.47475 -0.46619 -0.45173 -0.43688 -0.42119 -0.40133 -0.38369 -0.37813 -0.37014 -0.36142 -0.34625 -0.33825 -0.33653 -0.31365 -0.31190 -0.23928 -0.23229 -0.22439 -0.21762 -0.21323 -0.18607 -0.17846 -0.05838 -0.02515 0.00826 0.03543 0.03795 0.05785 0.07939 0.08834 0.09264 0.09726 0.10150 0.12035 0.12762 0.13174 0.13567 0.14779 0.16245 0.17743 0.18515 0.19504 0.19895 0.21048 0.21625 0.23040 0.23885 0.26055 0.26572 0.28324 0.29279 0.30400 0.31378 0.31940 0.32634 0.33507 0.34113 0.34620 0.35749 0.35903 0.36852 0.38228 0.39385 0.42112 0.42603 0.43525 0.44996 0.46695 0.47166 0.47487 0.49792 0.51183 0.52269 0.55606 0.56559 0.57416 0.59002 0.64179 0.65377 0.66095 0.68247 0.71453 0.71581 0.72303 0.74145 0.76633 0.77572 0.79385 0.80079 0.82681 0.83805 0.84266 0.86204 0.89578 0.90018 0.91891 0.92561 0.93487 0.96609 0.99521 1.02178 1.03569 1.06103 1.06735 1.08498 1.09868 1.11493 1.16691 1.17764 1.22641 1.28050 1.31286 1.39719 1.40832 1.44532 1.53342 1.68277 1.76612 22.31717 22.41979 22.45381 22.50629 22.51144 22.55358 22.67939 31.42151 31.47272 31.48386 31.56201 31.57193 41.50764 41.59566 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 24 25 O O N N N N N C C C C C C C H H H H H H H H H H H -0.405431 -0.280926 -0.091752 -0.379145 -0.150245 -0.057686 -0.635043 0.264003 0.037041 -0.648720 -0.633379 0.164285 -0.464353 0.168414 0.230215 0.250584 0.256843 0.220189 0.294439 0.253252 0.341780 0.236063 0.326299 0.345590 0.357681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N N N C C C C C C C -0.047749 -0.280926 -0.091752 -0.037365 -0.150245 -0.057686 0.036846 0.264003 0.037041 0.088923 0.134501 0.164285 -0.228290 0.168414 0.00000 -3.33212037e+00 6.24283993e-01 4.93716530e-02 1.93602237e+02 -1.53383097e+00 1.24721473e+02 7.75423112e+00 3.84730760e-01 7.38252524e+01 -0.0010 -0.0008 0.0005 3.5171 9.2934 14.5526 44.3400 60.9521 78.5505 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 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|A|A|A|A|A|A 44.3029 60.9227 78.5410 118.6246 153.6210 177.9631 182.8941 214.0813 229.8800 250.9369 273.0871 310.2616 348.7289 386.0873 426.7537 428.2523 465.1183 497.8362 523.9338 544.5035 556.9150 582.6099 637.4506 651.4246 665.2420 723.2583 728.5263 751.0441 762.4831 788.9152 923.3320 930.2432 980.6313 1034.0346 1061.0612 1090.1170 1098.5377 1130.6038 1174.1320 1194.6686 1213.8605 1230.9713 1252.8280 1309.5495 1383.3951 1415.3445 1428.3327 1448.1058 1460.3346 1471.8892 1484.0449 1488.6850 1501.8138 1527.1922 1542.9052 1593.5370 1619.3536 1652.2695 2957.8524 2984.3492 3055.3700 3078.3041 3097.8833 3101.4675 3171.2735 3529.5075 3542.0070 3574.3749 3692.3921 5.3860 3.3696 3.8788 2.1466 1.6877 5.9811 4.8459 1.0858 5.3233 3.6619 4.7801 3.5473 4.9719 2.7563 1.1399 2.5753 1.2647 6.1995 4.4132 5.3150 1.2809 6.0008 5.2274 3.0744 3.1451 2.5606 6.6380 1.7946 5.1518 2.6093 4.7421 4.2675 3.4692 1.9134 1.5086 1.8841 1.2370 1.3902 1.3504 3.0456 3.5283 2.7633 2.6903 2.2385 3.6689 1.4874 1.1541 3.3399 1.1296 1.2230 1.0642 1.0547 2.7660 3.7002 5.8537 3.5077 1.4547 6.6142 1.0420 1.0338 1.0920 1.1024 1.1010 1.1006 1.0930 1.0773 1.0452 1.0654 1.1042 0.0062 0.0074 0.0141 0.0178 0.0235 0.1116 0.0955 0.0293 0.1657 0.1359 0.2100 0.2012 0.3562 0.2421 0.1223 0.2783 0.1612 0.9053 0.7138 0.9284 0.2341 1.2001 1.2515 0.7687 0.8201 0.7892 2.0757 0.5964 1.7647 0.9568 2.3820 2.1758 1.9656 1.2054 1.0007 1.3192 0.8795 1.0470 1.0968 2.5611 3.0631 2.4670 2.4879 2.2618 4.1369 1.7555 1.3873 4.1265 1.4193 1.5611 1.3809 1.3771 3.6757 5.0847 8.2104 5.2480 2.2475 10.6387 5.3711 5.4246 6.0060 6.1546 6.2256 6.2377 6.4767 7.9074 7.7260 8.0196 8.8694 0.0635 2.4024 4.2904 6.8873 0.6212 0.6804 9.1045 0.0229 4.1552 17.1068 11.8200 14.6779 16.1119 2.2352 112.6622 33.9429 94.5689 1.8307 30.0525 3.7067 135.4780 1.5446 9.3183 32.2054 29.1702 17.1569 21.9519 22.0286 1.7314 105.8801 12.8371 22.1672 60.6291 97.4965 13.1550 38.4614 0.0840 0.6367 134.5958 178.9239 63.6301 38.6534 11.4715 5.9657 32.7501 47.5677 24.8376 259.0102 78.0035 5.9311 19.0454 5.2731 108.5522 237.6987 808.1266 1065.3289 586.1463 366.4939 74.9685 43.5892 22.3667 11.5082 8.7272 19.8020 2.5814 42.9426 59.5244 34.6454 31.6625 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.03 -0.19 -0.05 0.08 0.25 0.04 -0.06 0.09 -0.02 0.01 0.02 -0.01 -0.01 -0.12 -0.01 -0.02 -0.14 -0.03 0.14 -0.14 0.00 0.02 -0.06 -0.01 -0.01 -0.08 0.05 0.03 0.20 0.11 -0.20 0.12 -0.03 0.04 0.11 -0.03 0.02 0.03 -0.02 -0.01 -0.10 0.06 0.00 0.20 0.01 0.15 0.19 0.10 0.01 0.31 0.16 -0.25 0.18 0.12 -0.18 0.17 0.10 -0.27 0.02 -0.02 0.02 0.06 -0.04 0.03 0.07 -0.02 0.14 -0.12 -0.05 0.20 -0.24 -0.01 -0.02 -0.16 -0.14 -0.01 0.01 0.03 0.05 -0.05 0.05 0.00 0.01 0.01 -0.02 0.02 0.00 -0.08 0.06 -0.06 -0.06 0.04 0.01 0.02 -0.01 0.02 -0.03 0.02 -0.01 -0.06 0.04 0.21 0.21 -0.16 0.01 -0.10 0.08 0.00 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