Gaussian 09 GINC-KIMIK2027 CBGUSER 000100010 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.10939999999988 0 1 AuxInfo=1/0/N:17,16,11,12,14,10,13,15,8,6,7,9,2,1,3,4,5/E:(16,17)/CRV:1.3,2.3,7.3,8.3,9.2,15.1,16.1,17.1/rA:29OOO1O1O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7;s3s6s12;s2s10;s7s8s9;s7;s8s16;s10;s11;s11;s12;s12;s6;s14;s14;s16;s1;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3353.inp" -scrdir="/scratch/" chk=000100010.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100010 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 R26 R27 R28 R29 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 14 14 16 16 17 10 27 14 29 13 9 9 11 13 23 12 15 16 15 17 15 11 14 18 19 20 13 21 22 24 25 17 26 28 1.4281 0.9724 1.4242 0.9724 1.2281 1.2641 1.2642 1.4386 1.3907 1.016 1.4597 1.3581 1.3576 1.3145 1.3724 1.3996 1.5275 1.5253 1.0961 1.095 1.0958 1.5137 1.0971 1.0933 1.0948 1.0942 1.3751 1.0811 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 14 11 11 13 12 12 15 15 4 4 5 1 1 1 11 11 14 6 6 6 10 10 19 7 7 7 13 13 21 3 3 6 2 2 2 10 10 24 7 7 8 7 7 17 8 8 16 1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 27 29 13 23 23 15 16 16 17 5 15 15 11 14 18 14 18 18 10 19 20 19 20 20 13 21 22 21 22 22 6 12 12 10 24 25 24 25 25 8 9 9 17 26 26 16 28 28 107.49 107.019 123.0716 117.8331 119.0948 126.4628 125.0495 108.4871 104.7642 120.9117 119.5514 119.5368 109.5629 108.324 106.6315 113.1824 109.3196 109.6075 112.8878 107.3719 108.214 110.402 109.5695 108.257 112.797 106.8156 109.5795 108.462 111.7579 107.1432 124.9601 123.4469 111.5929 108.8527 107.0132 108.9368 111.3531 111.1509 109.416 111.2787 125.03 123.6912 104.3093 123.2772 132.4132 111.1607 121.2889 127.5503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 27 27 27 29 29 29 13 13 13 23 23 23 11 11 23 23 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 15 15 4 4 5 5 1 1 1 14 14 14 18 18 18 1 1 1 11 11 11 18 18 18 7 7 21 21 22 22 7 7 26 26 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 10 10 10 14 14 14 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 17 17 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 17 17 17 17 11 14 18 10 24 25 10 19 20 10 19 20 3 12 3 12 13 21 22 13 21 22 8 9 8 9 17 26 17 26 7 9 16 28 7 8 7 8 6 19 20 6 19 20 6 19 20 2 24 25 2 24 25 2 24 25 3 6 3 6 3 6 8 28 8 28 179.5591 -56.5386 61.357 179.8531 -59.6931 58.5042 -90.0014 148.0909 31.4428 89.7362 -32.1715 -148.8196 -0.0011 -179.8663 -179.7355 0.3993 89.6752 -151.255 -35.5131 -90.007 29.0628 144.8047 -179.734 0.1818 -0.0084 179.9075 179.7167 -0.1272 -0.0138 -179.8577 0.0267 -179.8905 -0.0359 179.9372 150.0962 -29.9981 -29.9508 149.9549 61.8986 -177.9161 -58.7753 -59.1077 61.0776 -179.7816 178.415 -61.3997 57.7411 57.1345 -60.6054 177.1211 178.8387 61.0988 -61.1747 -58.8444 -176.5843 61.1422 0.7476 -179.3848 -117.3615 62.5061 124.7443 -55.3881 0.0309 -179.9401 179.8542 -0.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7090 LenP2D= 23363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00311 0.00404 0.00614 0.00983 0.01133 0.01564 0.01585 0.02064 0.02235 0.02305 0.02344 0.02608 0.03709 0.03888 0.04669 0.04914 0.05133 0.05402 0.05662 0.05849 0.06022 0.06918 0.07440 0.07689 0.07970 0.09255 0.09687 0.11369 0.11488 0.13529 0.14119 0.15103 0.15535 0.15946 0.15971 0.16303 0.16842 0.18777 0.20104 0.21767 0.23651 0.24160 0.24407 0.24878 0.25078 0.26029 0.26923 0.28192 0.28564 0.30062 0.30967 0.33670 0.34120 0.34177 0.34289 0.34368 0.34659 0.34838 0.35286 0.35912 0.36045 0.39288 0.39640 0.40646 0.41942 0.43284 0.45405 0.45697 0.47726 0.48417 0.50837 0.52094 0.52897 0.53980 0.62052 0.75066 0.76892 0.82600 0.90841 1.58932 RFO step: Lambda=-2.39810197D-06. 1 2 3 0.00215531 0.00000678 0.00000000 0.00000444 0.00000050 0.00000050 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 R26 R27 R28 R29 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.76728 1.88423 2.78220 1.87994 2.38959 2.44163 2.48184 2.77820 2.59912 1.94105 2.80395 2.66183 2.61932 2.55881 2.60942 2.69331 2.92479 2.94582 2.10003 2.09179 2.08337 2.94079 2.07940 2.07560 2.09313 2.08718 2.66767 2.05369 2.05386 1.84574 1.90919 2.13170 2.05504 2.03174 2.27697 2.15414 1.83966 1.83180 2.14119 2.07954 2.06222 1.86591 1.91274 1.91890 1.98805 1.88166 1.89587 1.94190 1.93371 1.86743 1.91357 1.91308 1.89298 1.90813 1.87781 1.90462 1.88185 1.96735 1.92191 2.19086 2.10302 1.98875 1.90135 1.92104 1.87405 1.94829 1.91731 1.90036 1.96106 2.16577 2.15622 1.86447 2.12055 2.29780 1.92744 2.11903 2.23671 -2.96174 -0.79922 1.28342 -1.83842 0.30308 2.36921 -1.85664 2.29297 0.23262 0.89248 -1.24110 2.98174 -0.30897 2.79669 -3.06298 0.04267 1.33281 -2.91119 -0.82618 -1.61443 0.42476 2.50977 -2.99511 0.12919 -0.02151 3.10279 3.01263 -0.10330 0.02406 -3.09187 0.00932 -3.11509 0.00657 -3.13719 -2.88306 0.23935 0.23597 -2.92480 0.89571 3.04089 -1.16621 -1.21973 0.92545 3.00153 2.95822 -1.17978 0.89630 0.69407 -1.43097 2.74238 2.78324 0.65821 -1.45163 -1.40268 2.75546 0.64563 1.47804 -1.62961 -0.55859 2.61695 -2.68363 0.49191 -0.01985 3.12408 3.09245 -0.04679 0.00040 0.00012 0.00006 0.00031 -0.00002 -0.00025 0.00013 0.00035 0.00024 -0.00005 0.00004 -0.00013 0.00004 -0.00004 0.00006 -0.00009 -0.00016 -0.00002 -0.00004 -0.00006 0.00000 0.00009 -0.00004 0.00006 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00013 -0.00001 -0.00021 0.00011 0.00008 -0.00014 0.00008 0.00006 0.00001 -0.00007 -0.00009 0.00017 -0.00010 0.00000 0.00004 0.00017 -0.00004 -0.00008 0.00011 -0.00003 -0.00001 -0.00006 -0.00005 0.00004 0.00010 0.00001 -0.00006 -0.00016 0.00008 0.00002 -0.00025 -0.00029 0.00054 -0.00002 0.00001 -0.00006 0.00000 0.00015 -0.00007 -0.00001 -0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00001 -0.00006 0.00006 0.00005 -0.00007 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00010 0.00008 0.00011 0.00018 0.00005 0.00005 0.00019 0.00006 0.00006 0.00004 0.00008 0.00003 0.00008 -0.00006 -0.00003 -0.00004 0.00000 -0.00002 -0.00006 0.00000 0.00002 0.00007 0.00012 0.00012 0.00016 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00006 0.00003 0.00009 0.00005 0.00003 0.00000 -0.00001 -0.00004 0.00008 -0.00009 -0.00006 -0.00018 -0.00005 -0.00013 0.00009 0.00012 0.00018 0.00004 0.00010 -0.00001 -0.00002 -0.00004 -0.00003 -0.00010 0.00018 -0.00010 -0.00001 -0.00009 0.00003 -0.00009 0.00006 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00018 -0.00006 -0.00010 -0.00020 0.00007 -0.00007 -0.00005 0.00001 -0.00015 0.00015 0.00000 -0.00008 -0.00022 -0.00015 0.00031 0.00017 -0.00003 0.00014 -0.00018 -0.00004 0.00027 -0.00013 -0.00007 0.00029 -0.00001 -0.00018 -0.00016 0.00009 -0.00002 0.00008 -0.00015 0.00007 -0.00005 0.00009 -0.00004 0.00021 -0.00003 -0.00018 0.00004 -0.00001 -0.00001 0.00004 0.00003 -0.00008 -0.00004 0.00003 0.00001 -0.00083 -0.00064 -0.00091 0.00187 0.00215 0.00196 0.00014 -0.00018 0.00003 -0.00096 -0.00128 -0.00107 -0.00040 -0.00038 0.00067 0.00069 -0.00087 -0.00091 -0.00105 -0.00047 -0.00051 -0.00065 0.00022 0.00102 -0.00013 0.00067 -0.00036 -0.00008 -0.00006 0.00022 0.00027 -0.00053 -0.00030 -0.00041 -0.00012 0.00077 -0.00001 0.00088 0.00001 0.00006 0.00006 0.00015 0.00020 0.00020 -0.00013 -0.00007 -0.00007 0.00070 0.00048 0.00060 0.00064 0.00042 0.00054 0.00104 0.00082 0.00094 0.00011 0.00008 0.00006 0.00003 0.00014 0.00011 0.00023 0.00034 -0.00009 0.00002 0.00085 0.00002 -0.00011 0.00038 0.00006 -0.00038 0.00034 0.00052 0.00015 0.00009 0.00009 -0.00012 0.00008 -0.00009 0.00010 -0.00017 -0.00068 0.00012 -0.00008 -0.00011 0.00004 0.00001 -0.00013 0.00016 0.00019 0.00000 -0.00001 0.00003 -0.00001 0.00098 -0.00017 -0.00025 0.00015 -0.00036 -0.00015 -0.00008 0.00011 0.00005 -0.00016 -0.00015 0.00030 -0.00082 0.00069 0.00022 0.00044 -0.00015 -0.00039 -0.00070 0.00029 0.00026 -0.00006 -0.00004 0.00029 0.00014 -0.00013 0.00019 -0.00050 -0.00007 0.00036 -0.00022 -0.00038 0.00061 0.00083 -0.00009 -0.00075 0.00031 0.00047 -0.00081 -0.00005 -0.00007 0.00012 -0.00011 0.00027 -0.00014 -0.00003 0.00000 0.00003 -0.00615 -0.00571 -0.00562 0.00548 0.00635 0.00490 -0.00358 -0.00322 -0.00388 -0.00497 -0.00460 -0.00526 -0.00002 0.00002 0.00124 0.00128 -0.00003 -0.00062 -0.00016 0.00091 0.00032 0.00078 0.00045 0.00003 -0.00037 -0.00079 0.00032 -0.00032 0.00108 0.00044 -0.00051 -0.00009 0.00121 0.00074 0.00234 0.00187 0.00191 0.00144 0.00022 0.00007 0.00036 -0.00035 -0.00050 -0.00021 -0.00003 -0.00018 0.00011 -0.00006 -0.00070 -0.00021 -0.00032 -0.00097 -0.00047 -0.00050 -0.00115 -0.00065 0.00239 0.00236 0.00275 0.00271 0.00269 0.00265 -0.00147 -0.00095 -0.00073 -0.00021 0.00093 -0.00006 -0.00017 0.00020 0.00001 -0.00051 0.00043 0.00064 0.00032 0.00013 0.00018 -0.00013 0.00006 -0.00014 0.00008 -0.00028 -0.00050 0.00001 -0.00010 -0.00020 0.00007 -0.00007 -0.00007 0.00014 0.00015 0.00000 0.00002 0.00001 -0.00001 0.00092 0.00001 -0.00032 0.00006 -0.00056 -0.00008 -0.00015 0.00006 0.00006 -0.00031 0.00000 0.00030 -0.00090 0.00047 0.00006 0.00075 0.00002 -0.00042 -0.00056 0.00011 0.00022 0.00021 -0.00018 0.00022 0.00042 -0.00013 0.00001 -0.00067 0.00002 0.00033 -0.00014 -0.00053 0.00068 0.00078 0.00000 -0.00079 0.00052 0.00044 -0.00099 -0.00001 -0.00009 0.00011 -0.00007 0.00030 -0.00022 -0.00007 0.00003 0.00004 -0.00698 -0.00635 -0.00653 0.00735 0.00850 0.00685 -0.00344 -0.00340 -0.00385 -0.00593 -0.00588 -0.00634 -0.00042 -0.00036 0.00191 0.00197 -0.00090 -0.00154 -0.00121 0.00044 -0.00020 0.00013 0.00067 0.00105 -0.00050 -0.00012 -0.00004 -0.00040 0.00102 0.00066 -0.00025 -0.00062 0.00091 0.00033 0.00222 0.00264 0.00190 0.00232 0.00023 0.00013 0.00042 -0.00020 -0.00030 -0.00001 -0.00016 -0.00026 0.00003 0.00064 -0.00022 0.00039 0.00032 -0.00054 0.00007 0.00054 -0.00033 0.00029 0.00251 0.00244 0.00280 0.00274 0.00283 0.00277 -0.00124 -0.00061 -0.00082 -0.00019 2.76821 1.88417 2.78203 1.88014 2.38960 2.44113 2.48227 2.77884 2.59944 1.94118 2.80414 2.66170 2.61938 2.55867 2.60949 2.69304 2.92428 2.94584 2.09994 2.09159 2.08344 2.94072 2.07933 2.07574 2.09328 2.08718 2.66768 2.05371 2.05385 1.84666 1.90919 2.13139 2.05510 2.03118 2.27688 2.15398 1.83972 1.83187 2.14088 2.07954 2.06252 1.86501 1.91321 1.91896 1.98880 1.88168 1.89544 1.94134 1.93381 1.86764 1.91378 1.91291 1.89320 1.90855 1.87768 1.90463 1.88119 1.96737 1.92224 2.19072 2.10248 1.98942 1.90213 1.92104 1.87326 1.94881 1.91774 1.89937 1.96105 2.16568 2.15632 1.86441 2.12084 2.29758 1.92737 2.11906 2.23675 -2.96871 -0.80557 1.27689 -1.83107 0.31158 2.37607 -1.86008 2.28957 0.22877 0.88655 -1.24699 2.97540 -0.30938 2.79633 -3.06107 0.04464 1.33191 -2.91272 -0.82739 -1.61399 0.42457 2.50990 -2.99444 0.13024 -0.02201 3.10267 3.01259 -0.10370 0.02508 -3.09121 0.00907 -3.11572 0.00748 -3.13686 -2.88084 0.24199 0.23788 -2.92248 0.89594 3.04102 -1.16579 -1.21993 0.92515 3.00152 2.95806 -1.18004 0.89633 0.69471 -1.43119 2.74277 2.78357 0.65767 -1.45156 -1.40215 2.75514 0.64591 1.48054 -1.62717 -0.55578 2.61968 -2.68079 0.49468 -0.02109 3.12347 3.09163 -0.04698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000106 0.007759 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.019627e-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 R26 R27 R28 R29 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 14 14 16 16 17 10 27 14 29 13 9 9 11 13 23 12 15 16 15 17 15 11 14 18 19 20 13 21 22 24 25 17 26 28 1.4644 0.9971 1.4723 0.9948 1.2645 1.2921 1.3133 1.4702 1.3754 1.0272 1.4838 1.4086 1.3861 1.3541 1.3808 1.4252 1.5477 1.5589 1.1113 1.1069 1.1025 1.5562 1.1004 1.0984 1.1076 1.1045 1.4117 1.0868 1.0869 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-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|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 14 11 11 13 12 12 15 15 4 4 5 1 1 1 11 11 14 6 6 6 10 10 19 7 7 7 13 13 21 3 3 6 2 2 2 10 10 24 7 7 8 7 7 17 8 8 16 1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 27 29 13 23 23 15 16 16 17 5 15 15 11 14 18 14 18 18 10 19 20 19 20 20 13 21 22 21 22 22 6 12 12 10 24 25 24 25 25 8 9 9 17 26 26 16 28 28 105.7529 109.3884 122.1376 117.7451 116.4099 130.4605 123.4229 105.4048 104.9547 122.6812 119.1488 118.1567 106.9089 109.5919 109.9447 113.9069 107.8112 108.6251 111.2627 110.7933 106.9956 109.6395 109.6117 108.4597 109.3276 107.5905 109.1266 107.8223 112.721 110.1173 125.5272 120.4941 113.9467 108.9392 110.0674 107.3752 111.6287 109.8535 108.8827 112.3605 124.0894 123.5423 106.8265 121.4985 131.6544 110.4343 121.4115 128.1541 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0001|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 27 27 27 29 29 29 13 13 13 23 23 23 11 11 23 23 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 15 15 4 4 5 5 1 1 1 14 14 14 18 18 18 1 1 1 11 11 11 18 18 18 7 7 21 21 22 22 7 7 26 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 10 10 10 14 14 14 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 17 17 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 17 17 17 11 14 18 10 24 25 10 19 20 10 19 20 3 12 3 12 13 21 22 13 21 22 8 9 8 9 17 26 17 26 7 9 16 28 7 8 7 8 6 19 20 6 19 20 6 19 20 2 24 25 2 24 25 2 24 25 3 6 3 6 3 6 8 28 8 -169.6949 -45.7918 73.5348 -105.3337 17.3652 135.746 -106.3776 131.3772 13.3281 51.1352 -71.1099 170.841 -17.7024 160.2384 -175.4959 2.445 76.3644 -166.7987 -47.3368 -92.4997 24.3371 143.799 -171.6073 7.4023 -1.2326 177.777 172.6111 -5.9186 1.3785 -177.1512 0.5342 -178.4817 0.3762 -179.7476 -165.1873 13.7138 13.5203 -167.5787 51.3202 174.2303 -66.8192 -69.8857 53.0244 171.9749 169.4937 -67.5963 51.3542 39.7673 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0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 0 0 0 232.10939999999988 AuxInfo=1/0/N:17,16,11,12,14,10,13,15,8,6,7,9,2,1,3,4,5/E:(16,17)/CRV:1.3,2.3,7.3,8.3,9.2,15.1,16.1,17.1/rA:29OOO1O1O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7;s3s6s12;s2s10;s7s8s9;s7;s8s16;s10;s11;s11;s12;s12;s6;s14;s14;s16;s1;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756459 0.000000 3.061940 5.499415 0.000000 6.044912 7.307817 5.069895 0.000000 3.910259 5.275877 3.352439 2.199519 0.000000 2.909841 4.298807 2.323657 5.900579 3.895006 0.000000 5.215426 7.071588 2.774802 3.524265 2.860040 3.698112 0.000000 6.542098 8.513870 4.266293 2.810110 3.472972 5.723806 2.206328 0.000000 5.041686 6.535953 3.832819 1.264091 1.264161 4.696853 2.446470 2.393240 0.000000 1.428069 2.399777 3.567751 6.945755 4.747174 2.472233 5.675760 7.338673 5.880026 0.000000 2.415257 3.776824 2.886232 6.978700 4.850874 1.438550 4.955992 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192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85952 0.94250 0.91210 1.16929 1.08837 1.20808 0.40917 0.28251 0.42153 1.13227 0.85957 0.93981 0.90148 1.28275 1.05881 1.12846 0.46482 0.27940 0.40528 1.13249 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0.93057 0.08975 0.00200 0.17553 1.17432 0.81421 0.76849 0.41651 0.85975 0.91527 0.85503 0.03673 0.11728 0.20134 1.17431 0.81423 0.76550 0.47896 0.94626 0.84392 0.84218 0.16890 0.06686 0.20690 0.52090 0.26026 0.51794 0.26651 0.50990 0.21514 0.51370 0.24057 0.50972 0.21463 0.50287 0.19609 0.52020 0.26208 0.52313 0.29550 0.51116 0.21558 0.49005 0.14176 0.51548 0.21787 0.49550 0.14545 4.8799 5.7870 7.1793 10.4329 -90.4923 -99.4613 -94.3280 -14.5349 7.8666 2.5316 4.2682 -4.7008 0.4326 -14.5349 7.8666 2.5316 58.2828 27.5547 6.1570 20.4614 48.6871 37.5671 9.5228 -12.0457 7.8922 -9.6261 -4634.9786 -1199.8591 -353.1535 -211.4694 163.6793 -120.4921 -1.1310 -5.2624 11.6673 -906.6601 -780.2338 -232.0224 -92.8204 27.4289 -16.1793 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 0 0 0 0 232.10939999999988 AuxInfo=1/0/N:17,16,11,12,14,10,13,15,8,6,7,9,2,1,3,4,5/E:(16,17)/CRV:1.3,2.3,7.3,8.3,9.2,15.1,16.1,17.1/rA:29OOO1O1O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7;s3s6s12;s2s10;s7s8s9;s7;s8s16;s10;s11;s11;s12;s12;s6;s14;s14;s16;s1;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697889 0.000000 3.672723 6.030760 0.000000 3.296637 2.932966 5.687856 0.000000 3.652667 3.873152 4.581055 2.286217 0.000000 2.779347 4.263579 2.347764 4.278755 2.885298 0.000000 3.765253 5.499208 3.177363 3.642536 2.847660 3.245965 0.000000 3.863296 5.134511 4.952759 2.815690 3.601208 4.781701 2.295385 0.000000 3.167716 3.578294 4.698406 1.292057 1.313333 3.394327 2.503165 2.448980 0.000000 1.464380 2.467277 3.956097 3.988689 3.879508 2.491417 4.654656 5.130223 3.846252 0.000000 2.420389 3.837752 2.921129 4.793630 3.921015 1.470159 4.404042 5.547999 4.238042 1.547730 0.000000 4.080185 5.800079 2.453147 4.428880 2.882518 2.459874 1.483787 3.737931 3.174189 4.546760 3.831987 0.000000 3.254733 5.261740 1.264518 4.718196 3.363110 1.375395 2.480291 4.381866 3.650909 3.466811 2.490853 1.556200 0.000000 2.470905 1.472276 5.136449 3.485462 3.489028 3.150141 5.171882 5.440502 3.620706 1.558863 2.604039 5.099544 4.346941 0.000000 3.326688 4.576120 4.140417 2.344063 2.350046 3.609712 1.408581 1.354063 1.425241 4.346934 4.555199 2.626456 3.323858 4.582824 0.000000 4.455113 6.452407 3.598984 4.541042 4.178651 4.358634 1.386083 2.293614 3.600656 5.557898 5.359877 2.527552 3.357587 6.261337 2.223193 0.000000 4.497215 6.249491 4.669417 4.137864 4.496064 5.142859 2.246521 1.380845 3.549490 5.800123 5.968901 3.674380 4.382824 6.385213 2.169151 1.411668 0.000000 2.118865 2.877045 4.566653 4.886565 4.980877 3.421600 5.625628 5.971567 4.883641 1.111288 2.163943 5.530625 4.318230 2.184388 5.325155 6.404615 6.588372 0.000000 3.385062 4.212808 3.716923 5.496507 4.449536 2.131213 5.320037 6.543218 4.984706 2.184579 1.106927 4.570822 3.279236 2.800130 5.475853 6.355486 7.013512 2.543954 0.000000 2.718247 4.633204 2.448639 5.525030 4.753325 2.079502 4.623402 5.820507 4.928641 2.180905 1.102471 4.058723 2.539523 3.541251 4.963112 5.347443 6.019736 2.433663 1.792638 0.000000 5.002991 6.878735 2.602555 5.447546 3.913565 3.311406 2.097449 4.366004 4.188347 5.488619 4.626994 1.100371 2.163513 6.148550 3.448588 2.623493 3.974662 6.409152 5.322890 4.669015 0.000000 4.505763 5.743042 3.327082 4.288348 2.328643 2.608910 2.115657 4.144209 3.012840 4.769438 4.073443 1.098360 2.224532 5.002140 2.884991 3.339150 4.333307 5.824541 4.628883 4.539301 1.802386 0.000000 3.029467 3.918331 3.222246 3.662742 1.997371 1.027161 3.191919 4.589552 2.768904 2.749452 2.149986 2.515057 2.050251 2.879094 3.311063 4.482919 5.158013 3.800900 2.601888 2.997674 3.503408 2.269603 0.000000 2.934293 2.124515 5.004766 3.167873 2.624717 2.780145 4.725851 5.229115 3.080454 2.220310 2.736386 4.529488 4.011712 1.107638 4.191013 5.955822 6.191132 3.093547 2.878129 3.801021 5.592669 4.230456 2.189558 0.000000 3.391768 2.087749 5.852669 4.493893 4.407180 3.841773 6.207309 6.544062 4.675137 2.195317 3.048186 5.998959 5.131451 1.104489 5.675096 7.313275 7.478241 2.383186 2.858189 3.948283 7.015821 5.847741 3.627681 1.799612 0.000000 5.160304 7.345221 3.498542 5.587624 5.002471 4.763521 2.162487 3.358023 4.586062 6.180040 5.767691 2.790859 3.551001 7.023375 3.261321 1.086767 2.283239 6.971992 6.730726 5.594807 2.453697 3.707904 5.035466 6.721214 8.031569 0.000000 0.997093 2.148420 4.636587 2.951901 3.911262 3.641217 4.282685 3.849890 3.220951 1.982780 3.268834 4.811144 4.168499 2.491987 3.533020 4.917587 4.682011 2.431781 4.116796 3.644615 5.772216 5.153904 3.698181 3.088564 3.400895 5.733678 0.000000 5.274008 7.032716 5.480620 4.957569 5.547086 6.153970 3.306065 2.156930 4.532157 6.650585 6.891437 4.691988 5.348899 7.285233 3.205242 2.251612 1.086857 7.349606 7.961935 6.853892 4.871563 5.387481 6.217860 7.170851 8.373223 2.806004 5.371224 0.000000 2.924632 0.994821 6.095865 2.040334 3.272555 4.321859 5.042797 4.512630 2.860262 3.019194 4.231013 5.478913 5.210457 2.032168 3.973622 6.016048 5.732469 3.653174 4.696801 5.066575 6.569587 5.342751 3.808683 2.205239 2.820575 6.977722 2.355563 6.527629 0.000000 0.6301126 0.4495539 0.3304142 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7431 LenP2D= 24910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.16D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -905.455030236024 -905.484585171598 -0.029554935574 -905.635263904895 -0.150678733297 -903.153408063082 2.481855841813 -905.717855165458 -2.564447102376 -905.745568770469 -0.027713605011 -905.833095528591 -0.087526758122 -905.818833727281 0.014261801310 -905.908320329896 -0.089486602614 -905.941651682006 -0.033331352110 -905.942657821842 -0.001006139836 -905.942818596358 -0.000160774516 -905.942829768388 -0.000011172030 -905.942824033738 0.000005734650 -905.942823381332 0.000000652406 -905.942824387985 -0.000001006653 -905.942824347846 0.000000040139 -905.942824485178 -0.000000137332 -905.942824522846 -0.000000037669 -905.942824524132 -0.000000001286 -905.942824524221 -0.000000000089 -905.942824524209 0.000000000012 -905.942824524 22 9.034221357775e+02 -4.658272801939e+03 1.581304155738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91991632e+00 2.27677729e+00 2.82457060e+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 26 27 28 29 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024873547 0.005969066 -0.010421854 0.013057627 -0.013314136 -0.024136794 -0.006724831 0.009585555 -0.037267080 -0.030322342 -0.022492950 0.001031655 0.049790407 0.011254987 0.001126566 -0.018664939 0.000747711 0.006189987 0.050609292 0.002491842 0.023381152 -0.034321463 -0.007802620 -0.014085910 -0.001355875 -0.019368331 0.002175214 0.009010025 -0.004726012 0.003556520 0.005651803 0.000438947 -0.005666718 -0.013245640 0.005545008 0.012785723 0.020112749 -0.007901486 0.023717390 -0.003869773 0.014242006 0.012746893 -0.004882322 0.001999141 -0.003653737 -0.000150683 0.018206252 0.002852907 -0.032825145 0.005553925 -0.014788050 0.013595623 0.007923448 0.002257388 0.008159548 0.003733768 0.001208900 -0.000094508 0.000606500 -0.006060765 -0.000141686 0.004485746 0.005118164 0.002992891 -0.005608787 0.001049213 -0.001274685 -0.001735326 0.004379134 -0.013141467 0.005581939 0.004402247 0.004517470 0.011449760 0.008201747 0.001037085 0.002699928 0.000829931 0.005791855 -0.016557586 -0.004057278 -0.004195289 0.001233115 -0.002441817 0.005757824 -0.014241412 0.005569271 0.050609292 0.014300371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -905.986348786986 -905.986623629899 -0.000274842913 -905.986556825747 0.000066804152 -905.986627272148 -0.000070446401 -905.986630997129 -0.000003724981 -905.986619353554 0.000011643575 -905.986616761018 0.000002592536 -905.986619802573 -0.000003041555 -905.986619646686 0.000000155888 -905.986619867115 -0.000000220429 -905.986619910698 -0.000000043583 -905.986619910901 -0.000000000203 -905.986619910988 -0.000000000087 -905.986619910997 -0.000000000009 -905.986619911 14 9.021448730819e+02 -4.799487040499e+03 1.652263083507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V V V V V V V V V V V V V V -18.824953 -18.821583 -18.766544 -18.760944 -18.754445 -14.237996 -14.119195 -14.041868 -14.039452 -10.036930 -10.022258 -9.984184 -9.982790 -9.963971 -9.962764 -9.954562 -9.947887 -1.131378 -0.995060 -0.972711 -0.965965 -0.946737 -0.918134 -0.870474 -0.861463 -0.781153 -0.729801 -0.701056 -0.668512 -0.637224 -0.596318 -0.571158 -0.551299 -0.538050 -0.522456 -0.505572 -0.483383 -0.479114 -0.476602 -0.472337 -0.460568 -0.443524 -0.437180 -0.425625 -0.413839 -0.406228 -0.393425 -0.386464 -0.376491 -0.365376 -0.345066 -0.340530 -0.302307 -0.296848 -0.289737 -0.286187 -0.279379 -0.268309 -0.258931 -0.253548 -0.238643 -0.233865 -0.225934 -0.218883 -0.163268 -0.062010 -0.038577 -0.019388 0.027903 0.037715 0.051662 0.070749 0.075704 0.081900 0.088818 0.095309 0.097930 0.103447 0.113465 0.127476 0.129052 0.135044 0.142255 0.148949 0.151750 0.161212 0.173101 0.179506 0.188273 0.204461 0.206255 0.214971 0.223385 0.233178 0.251929 0.254689 0.271723 0.284584 0.289933 0.294495 0.299048 0.305029 0.313989 0.321246 0.329663 0.339540 0.346751 0.351195 0.362054 0.368694 0.384567 0.398876 0.403229 0.409495 0.422700 0.429804 0.452568 0.465018 0.481604 0.489177 0.506153 0.519621 0.544873 0.547970 0.550604 0.570244 0.579035 0.613069 0.629314 0.651653 0.660113 0.663278 0.680006 0.702064 0.714764 0.735640 0.743853 0.756370 0.765545 0.799177 0.814917 0.822797 0.842130 0.852974 0.863521 0.875545 0.890094 0.903952 0.927954 0.933996 0.949662 0.964254 0.976583 0.992655 0.999789 1.031708 1.065148 1.079905 1.093347 1.101629 1.108471 1.140079 1.160621 1.169403 1.207325 1.246566 1.291178 1.301972 1.326916 1.403074 1.419725 1.502286 1.567836 1.616246 1.659569 1.716019 1.756368 22.332656 22.385171 22.423820 22.447214 22.548569 22.570543 22.583209 22.604008 31.302615 31.404813 31.463826 31.498853 41.439343 41.485861 41.503746 41.517206 41.543066 29.116854 29.117054 29.119008 29.118491 29.117517 22.047231 22.045723 22.045360 22.046690 15.955449 15.957816 15.955420 15.956309 15.955170 15.960056 15.959210 15.957609 2.463437 1.867242 2.765561 2.460965 2.410489 2.661057 2.108237 2.109727 2.049704 1.702278 1.728129 1.977901 1.650891 1.626413 1.720394 1.915897 1.691783 1.953196 1.478196 1.668528 2.020596 1.567653 1.548540 1.727878 1.518683 1.490458 1.484150 1.396016 1.517279 1.441345 1.505116 1.478256 2.020485 1.670168 1.546638 2.143962 1.911273 2.167474 2.382377 2.216941 2.214331 1.737879 2.074498 2.272495 2.041335 2.282004 2.253614 2.533839 2.075284 2.132237 1.980938 2.143450 2.860020 1.737916 2.092189 1.499100 1.551555 1.759168 1.958062 1.595408 1.602253 1.845919 1.408444 1.816122 1.641946 1.495134 1.485795 1.407251 1.765732 2.193364 1.811516 1.881795 1.834554 1.699234 1.530229 1.692792 1.782100 1.689248 1.613416 1.881825 2.008614 1.546377 1.665926 1.833623 1.803258 2.040840 2.041728 1.634065 1.994552 2.168721 1.963881 2.295580 2.273176 2.049888 2.410252 1.908793 2.197373 2.189355 2.619147 2.254679 2.869059 2.537331 2.280516 2.277869 2.533019 2.339050 2.620431 2.217785 2.045140 2.251474 2.468370 2.316180 2.195009 2.342854 2.318198 2.436093 2.418929 2.481165 2.543427 2.638901 2.714061 2.426603 2.730349 2.659023 2.660309 2.703884 2.552728 2.855356 2.916235 2.749751 2.875090 2.820268 2.832450 2.686933 2.826670 2.893426 3.058730 2.868451 2.824803 2.813649 2.726778 2.771924 2.742386 2.696819 2.816842 2.683035 3.146529 2.846444 3.187549 3.179765 3.088652 3.395837 3.732974 3.664896 3.957651 4.963413 4.896565 5.157543 5.103338 4.970179 57.405496 57.405805 57.403763 57.412686 57.386313 57.395964 57.391523 57.376502 80.067820 80.071805 80.072891 80.069914 105.850787 105.850739 105.848903 105.842297 105.842925 9.021448730819D+02 PT8268S 2017-07-26T12:18:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.425372 -0.452642 -0.188256 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0.20446 0.20626 0.21497 0.22339 0.23318 0.25193 0.25469 0.27172 0.28458 0.28993 0.29449 0.29905 0.30503 0.31399 0.32125 0.32966 0.33954 0.34675 0.35120 0.36205 0.36869 0.38457 0.39888 0.40323 0.40950 0.42270 0.42980 0.45257 0.46502 0.48160 0.48918 0.50615 0.51962 0.54487 0.54797 0.55060 0.57024 0.57903 0.61307 0.62931 0.65165 0.66011 0.66328 0.68001 0.70206 0.71476 0.73564 0.74385 0.75637 0.76555 0.79918 0.81492 0.82280 0.84213 0.85297 0.86352 0.87554 0.89009 0.90395 0.92795 0.93400 0.94966 0.96425 0.97658 0.99266 0.99979 1.03171 1.06515 1.07991 1.09335 1.10163 1.10847 1.14008 1.16062 1.16940 1.20732 1.24657 1.29118 1.30197 1.32692 1.40307 1.41973 1.50229 1.56784 1.61625 1.65957 1.71602 1.75637 22.33266 22.38517 22.42382 22.44721 22.54857 22.57054 22.58321 22.60401 31.30262 31.40481 31.46383 31.49885 41.43934 41.48586 41.50375 41.51721 41.54307 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82495 -18.82158 -18.76654 -18.76094 -18.75444 -14.23800 -14.11920 -14.04187 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-488.1496 -365.6189 -74.5476 -36.3672 16.0606 0 -905.9866199 6.488E-9 1.231E-4 11.7234946,-13.1562675,1.4327729,-2.5888111,3.4295974,0.8556483 C01 [X(C8H12N4O5)] -0.6375291 0.9162421 1.0808499 @ -0.000331548 0.000003880 -0.000038596 0.000279523 0.000050316 -0.000111393 -0.000010980 -0.000011347 0.000031972 -0.000022952 0.000254007 0.000067691 0.000001309 -0.000110503 0.000173785 0.000057513 -0.000136533 0.000313486 -0.000086799 -0.000085127 -0.000114520 -0.000005991 -0.000041740 0.000090324 -0.000131058 -0.000057851 -0.000155765 0.000261253 0.000162053 0.000417573 0.000275591 0.000124154 -0.000338028 -0.000002173 0.000066608 -0.000017486 -0.000165950 -0.000020438 -0.000013288 0.000093179 0.000172564 -0.000191342 0.000085375 -0.000016908 0.000015343 -0.000012799 0.000040131 -0.000011369 0.000028967 0.000085007 -0.000066055 0.000006167 -0.000058543 0.000054174 -0.000043083 -0.000066001 -0.000026564 0.000002654 -0.000025750 -0.000026349 0.000048274 -0.000009082 -0.000037843 0.000001476 -0.000022847 0.000054749 -0.000024878 -0.000009703 -0.000119724 0.000007225 -0.000027563 0.000064834 -0.000007849 -0.000114838 0.000091793 0.000000164 0.000017356 -0.000036446 -0.000006401 -0.000051037 -0.000159555 -0.000014027 0.000004031 0.000011704 -0.000282180 -0.000114294 0.000076893 232.10939999999988 AuxInfo=1/0/N:17,16,11,12,14,10,13,15,8,6,7,9,2,1,3,4,5/E:(16,17)/CRV:1.3,2.3,7.3,8.3,9.2,15.1,16.1,17.1/rA:29OOO1O1O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7;s3s6s12;s2s10;s7s8s9;s7;s8s16;s10;s11;s11;s12;s12;s6;s14;s14;s16;s1;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000100010 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10939999999988 0 1 AuxInfo=1/0/N:17,16,11,12,14,10,13,15,8,6,7,9,2,1,3,4,5/E:(16,17)/CRV:1.3,2.3,7.3,8.3,9.2,15.1,16.1,17.1/rA:29OOO1O1O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7;s3s6s12;s2s10;s7s8s9;s7;s8s16;s10;s11;s11;s12;s12;s6;s14;s14;s16;s1;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27912.inp" -scrdir="/scratch/" chk=000100010-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 000100010 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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| 0.000382 0.000135 0.047741 0.019064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.553193e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.0925316199 194 456 194 64 64 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 29 29 29 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 0 0 0 0 232.10939999999988 AuxInfo=1/0/N:17,16,11,12,14,10,13,15,8,6,7,9,2,1,3,4,5/E:(16,17)/CRV:1.3,2.3,7.3,8.3,9.2,15.1,16.1,17.1/rA:29OOO1O1O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7;s3s6s12;s2s10;s7s8s9;s7;s8s16;s10;s11;s11;s12;s12;s6;s14;s14;s16;s1;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697888 0.000000 3.672724 6.030760 0.000000 3.296636 2.932965 5.687856 0.000000 3.652667 3.873152 4.581056 2.286216 0.000000 2.779346 4.263578 2.347764 4.278754 2.885298 0.000000 3.765253 5.499207 3.177363 3.642536 2.847660 3.245964 0.000000 3.863296 5.134510 4.952759 2.815689 3.601208 4.781701 2.295385 0.000000 3.167716 3.578293 4.698406 1.292057 1.313333 3.394327 2.503165 2.448980 0.000000 1.464379 2.467276 3.956097 3.988688 3.879507 2.491416 4.654655 5.130223 3.846251 0.000000 2.420389 3.837752 2.921129 4.793630 3.921015 1.470158 4.404041 5.547998 4.238041 1.547730 0.000000 4.080185 5.800079 2.453147 4.428880 2.882518 2.459874 1.483788 3.737931 3.174190 4.546759 3.831986 0.000000 3.254733 5.261740 1.264519 4.718195 3.363110 1.375396 2.480290 4.381866 3.650909 3.466811 2.490853 1.556199 0.000000 2.470904 1.472277 5.136449 3.485462 3.489028 3.150140 5.171882 5.440502 3.620706 1.558863 2.604039 5.099544 4.346941 0.000000 3.326689 4.576120 4.140418 2.344062 2.350046 3.609712 1.408581 1.354063 1.425241 4.346933 4.555199 2.626457 3.323858 4.582824 0.000000 4.455113 6.452406 3.598983 4.541042 4.178651 4.358634 1.386083 2.293614 3.600655 5.557897 5.359877 2.527552 3.357586 6.261337 2.223193 0.000000 4.497215 6.249490 4.669417 4.137863 4.496064 5.142858 2.246521 1.380845 3.549490 5.800122 5.968900 3.674380 4.382823 6.385213 2.169151 1.411668 0.000000 2.118864 2.877044 4.566653 4.886565 4.980877 3.421599 5.625627 5.971567 4.883641 1.111289 2.163943 5.530624 4.318230 2.184387 5.325155 6.404614 6.588372 0.000000 3.385061 4.212808 3.716923 5.496507 4.449536 2.131212 5.320036 6.543218 4.984705 2.184579 1.106927 4.570821 3.279236 2.800130 5.475854 6.355486 7.013511 2.543954 0.000000 2.718246 4.633203 2.448639 5.525030 4.753325 2.079502 4.623402 5.820507 4.928640 2.180904 1.102471 4.058723 2.539524 3.541251 4.963113 5.347442 6.019736 2.433663 1.792638 0.000000 5.002991 6.878734 2.602555 5.447546 3.913566 3.311407 2.097449 4.366004 4.188347 5.488619 4.626994 1.100371 2.163513 6.148550 3.448588 2.623493 3.974661 6.409152 5.322890 4.669015 0.000000 4.505763 5.743042 3.327082 4.288348 2.328643 2.608910 2.115657 4.144208 3.012840 4.769438 4.073443 1.098360 2.224531 5.002140 2.884991 3.339150 4.333307 5.824540 4.628882 4.539301 1.802386 0.000000 3.029468 3.918332 3.222247 3.662742 1.997371 1.027161 3.191919 4.589552 2.768903 2.749452 2.149986 2.515057 2.050251 2.879094 3.311064 4.482919 5.158012 3.800900 2.601888 2.997675 3.503407 2.269602 0.000000 2.934292 2.124515 5.004766 3.167873 2.624717 2.780144 4.725850 5.229115 3.080454 2.220309 2.736386 4.529488 4.011712 1.107638 4.191013 5.955822 6.191132 3.093547 2.878128 3.801021 5.592669 4.230456 2.189558 0.000000 3.391768 2.087750 5.852669 4.493893 4.407181 3.841773 6.207310 6.544062 4.675137 2.195318 3.048187 5.998959 5.131452 1.104489 5.675097 7.313275 7.478242 2.383187 2.858190 3.948284 7.015822 5.847741 3.627682 1.799613 0.000000 5.160305 7.345222 3.498542 5.587625 5.002472 4.763522 2.162488 3.358023 4.586062 6.180040 5.767691 2.790860 3.551001 7.023376 3.261322 1.086768 2.283239 6.971992 6.730726 5.594808 2.453698 3.707904 5.035466 6.721214 8.031571 0.000000 0.997093 2.148420 4.636588 2.951901 3.911263 3.641217 4.282685 3.849891 3.220951 1.982780 3.268835 4.811145 4.168500 2.491987 3.533021 4.917587 4.682011 2.431781 4.116796 3.644615 5.772216 5.153904 3.698182 3.088564 3.400896 5.733679 0.000000 5.274008 7.032716 5.480619 4.957569 5.547086 6.153970 3.306065 2.156930 4.532157 6.650585 6.891437 4.691989 5.348898 7.285233 3.205242 2.251612 1.086857 7.349606 7.961935 6.853892 4.871563 5.387481 6.217859 7.170851 8.373223 2.806004 5.371225 0.000000 2.924632 0.994820 6.095865 2.040334 3.272556 4.321858 5.042797 4.512630 2.860262 3.019193 4.231013 5.478913 5.210457 2.032168 3.973622 6.016047 5.732469 3.653173 4.696801 5.066574 6.569587 5.342750 3.808683 2.205239 2.820575 6.977722 2.355563 6.527629 0.000000 C8H12N4O5 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 0 0 0 0 232.10939999999988 AuxInfo=1/0/N:17,16,11,12,14,10,13,15,8,6,7,9,2,1,3,4,5/E:(16,17)/CRV:1.3,2.3,7.3,8.3,9.2,15.1,16.1,17.1/rA:29OOO1O1O1NNN2NCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s7;s3s6s12;s2s10;s7s8s9;s7;s8s16;s10;s11;s11;s12;s12;s6;s14;s14;s16;s1;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6301127 0.4495539 0.3304143 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= 8001 NPrTT= 41434 LenC2= 7431 LenP2D= 24910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.16D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -905.518281215642 -905.547598003561 -0.029316787919 -905.423712742336 0.123885261224 -903.385011568619 2.038701173718 -903.385008995681 0.000002572938 -902.392397350366 0.992611645315 -902.038138553157 0.354258797209 -890.020429760418 12.017708792740 -905.428334441992 -15.407904681574 -905.239013429156 0.189321012836 -905.828941832910 -0.589928403754 -905.697803393999 0.131138438911 -905.903297881525 -0.205494487526 -905.980919417100 -0.077621535575 -905.984414190611 -0.003494773511 -905.986532984672 -0.002118794061 -905.986630566603 -0.000097581930 -905.986636105416 -0.000005538813 -905.986639252797 -0.000003147381 -905.986640746910 -0.000001494112 -905.986640966045 -0.000000219135 -905.986641025759 -0.000000059714 -905.986641036370 -0.000000010611 -905.986641038084 -0.000000001715 -905.986641038346 -0.000000000261 -905.986641038374 -0.000000000028 -905.986641038 26 9.021447972877e+02 -4.799487400851e+03 1.652263430905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 5.21D+02 1.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 2.92D+02 3.83D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 1.27D+00 1.21D-01. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 1.18D-03 2.65D-03. 71 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 2.44D-07 3.32D-05. 13 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 1.17D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 1.54D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.163 -10.435 145.456 24.701 4.517 105.172 340.843 -80.107 348.875 97.770 11.338 250.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1948.500S 2017-07-26T12:27:17.000+02:00 -18.82494 -18.82158 -18.76655 -18.76096 -18.75444 -14.23800 -14.11920 -14.04186 -14.03945 -10.03693 -10.02225 -9.98418 -9.98279 -9.96397 -9.96277 -9.95456 -9.94788 -1.13137 -0.99506 -0.97270 -0.96596 -0.94674 -0.91814 -0.87047 -0.86146 -0.78115 -0.72980 -0.70105 -0.66851 -0.63722 -0.59632 -0.57116 -0.55129 -0.53805 -0.52245 -0.50557 -0.48338 -0.47911 -0.47660 -0.47233 -0.46057 -0.44352 -0.43718 -0.42562 -0.41384 -0.40623 -0.39342 -0.38646 -0.37649 -0.36537 -0.34506 -0.34053 -0.30230 -0.29685 -0.28974 -0.28618 -0.27938 -0.26830 -0.25893 -0.25355 -0.23864 -0.23387 -0.22593 -0.21889 -0.16326 -0.06200 -0.03857 -0.01939 0.02790 0.03771 0.05165 0.07075 0.07571 0.08191 0.08882 0.09531 0.09793 0.10345 0.11347 0.12747 0.12903 0.13504 0.14225 0.14894 0.15175 0.16121 0.17309 0.17950 0.18825 0.20446 0.20625 0.21496 0.22338 0.23316 0.25188 0.25470 0.27172 0.28458 0.28990 0.29446 0.29905 0.30508 0.31395 0.32123 0.32966 0.33955 0.34677 0.35120 0.36209 0.36871 0.38457 0.39887 0.40324 0.40954 0.42270 0.42982 0.45254 0.46500 0.48162 0.48918 0.50614 0.51963 0.54491 0.54798 0.55063 0.57027 0.57901 0.61307 0.62930 0.65167 0.66011 0.66329 0.68001 0.70206 0.71474 0.73566 0.74386 0.75637 0.76557 0.79921 0.81492 0.82280 0.84212 0.85295 0.86350 0.87554 0.89011 0.90397 0.92797 0.93401 0.94968 0.96425 0.97660 0.99267 0.99979 1.03172 1.06515 1.07991 1.09335 1.10162 1.10845 1.14008 1.16062 1.16941 1.20735 1.24654 1.29123 1.30196 1.32695 1.40307 1.41974 1.50230 1.56780 1.61623 1.65958 1.71600 1.75637 22.33266 22.38517 22.42382 22.44722 22.54857 22.57055 22.58321 22.60401 31.30262 31.40481 31.46384 31.49886 41.43935 41.48586 41.50374 41.51721 41.54307 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 26 27 28 29 O O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.471408 -0.481603 -0.237381 -0.212972 -0.275506 -0.327866 -0.113328 -0.026110 0.095135 -0.032477 -0.406776 -0.560244 0.266780 -0.362190 0.244227 -0.118799 -0.277000 0.214016 0.221349 0.274027 0.250577 0.285694 0.331390 0.200689 0.222841 0.282454 0.364361 0.270806 0.379314 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 15 16 17 O O O O O N N N N C C C C C C C C -0.107048 -0.102289 -0.237381 -0.212972 -0.275506 0.003523 -0.113328 -0.026110 0.095135 0.181539 0.088599 -0.023973 0.266780 0.061340 0.244227 0.163655 -0.006194 0.00000 -8.05350857e-01 9.51026107e-01 9.27612583e-01 1.68163140e+02 -1.04350171e+01 1.45456166e+02 2.47009650e+01 4.51744089e+00 1.05172391e+02 -12.9155 -9.9609 -0.0011 -0.0010 -0.0009 9.0618 30.9159 52.1559 73.8700 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 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|A|A|A|A|A|A|A|A|A|A|A|A 30.9110 52.1264 73.8695 89.5426 93.1246 115.7312 127.2748 148.8803 186.0928 207.5229 229.9010 258.1153 277.7585 297.2473 321.7532 337.8257 403.9679 428.0856 443.1530 509.6800 513.4659 570.0263 605.2692 614.5753 626.2655 636.6661 659.8563 694.2749 715.2184 753.8708 773.9903 796.1999 815.5286 851.8844 867.6899 881.7653 918.0086 930.8147 963.7272 983.8063 1039.9694 1053.4229 1077.1335 1101.4248 1104.2235 1147.5167 1159.8936 1187.5693 1214.3020 1232.7729 1258.2020 1264.5148 1301.2795 1318.1808 1325.0912 1327.6032 1333.6371 1350.5769 1354.0482 1356.3985 1368.8975 1382.5457 1418.2948 1444.1124 1457.6413 1459.6162 1472.7871 1524.5266 1650.3059 2959.7977 2988.8921 3007.6077 3062.6719 3071.0471 3090.7721 3142.7212 3236.2994 3260.2237 3439.1462 3466.9969 3483.0162 7.4666 5.7989 8.1362 7.6899 7.9988 7.2385 2.9036 6.2701 6.6486 6.6246 5.4201 4.1350 5.3390 4.7337 6.5072 1.9769 1.4128 3.4160 3.8600 3.3391 4.4399 4.9557 4.1748 1.8779 3.7599 1.5416 4.8481 7.4170 1.5063 10.8657 1.5960 3.2389 3.1101 2.6469 1.5100 5.7290 2.5404 2.5276 2.7978 2.8160 2.2781 2.1826 2.1828 2.3878 2.9269 2.7780 1.9149 1.2131 1.1795 3.5097 1.3288 1.9503 4.2766 1.5050 1.3084 1.5865 1.9823 1.6967 2.2879 2.3482 1.7728 1.4449 3.3572 1.9260 1.0875 1.1072 1.5730 1.6161 6.3936 1.0846 1.0589 1.0660 1.1055 1.0586 1.0982 1.1069 1.0929 1.1080 1.0789 1.0644 1.0678 0.0042 0.0093 0.0262 0.0363 0.0409 0.0571 0.0277 0.0819 0.1357 0.1681 0.1688 0.1623 0.2427 0.2464 0.3969 0.1329 0.1358 0.3688 0.4466 0.5111 0.6897 0.9487 0.9011 0.4179 0.8689 0.3682 1.2437 2.1064 0.4540 3.6383 0.5633 1.2097 1.2187 1.1317 0.6698 2.6244 1.2614 1.2903 1.5310 1.6059 1.4516 1.4270 1.4921 1.7067 2.1026 2.1553 1.5179 1.0080 1.0247 3.1426 1.2394 1.8374 4.2667 1.5407 1.3535 1.6475 2.0773 1.8235 2.4714 2.5454 1.9573 1.6272 3.9789 2.3665 1.3613 1.3899 2.0103 2.2130 10.2594 5.5981 5.5737 5.6815 6.1098 5.8825 6.1814 6.4415 6.7444 6.9390 7.5182 7.5379 7.6321 2.3645 2.9659 1.9791 6.3685 5.3206 9.0575 4.7332 1.3783 0.3240 5.4696 20.8482 29.8115 9.9853 14.0564 2.5153 62.4453 129.4959 5.9662 24.7927 34.8922 0.9882 5.8418 3.9871 85.6740 11.6351 86.3238 17.2426 19.1890 153.2269 13.7780 49.7017 12.9265 19.7800 24.7600 5.4108 12.2711 0.7460 9.1226 47.3063 11.6121 61.9276 17.9715 1.9181 33.8583 24.1900 41.6658 61.6255 18.5538 40.7265 20.7660 0.2261 46.7455 114.9551 30.9480 19.1138 57.6157 15.7643 53.5771 68.2074 77.8874 104.0095 24.5748 7.2679 10.7443 23.8828 20.6191 31.5364 136.1657 175.0735 49.7861 30.6664 60.1604 53.2332 12.2600 2.6162 0.6228 3.6834 0.0656 31.9770 34.8760 88.4275 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.20 -0.05 -0.01 0.16 0.04 0.22 -0.01 -0.07 -0.07 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