Gaussian 09 GINC-KIMIK2029 CBGUSER 000137431 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.0725 0 1 AuxInfo=1/0/N:9,7,8,6,11,10,5,2,4,1,3/E:(2,3)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s5;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21352.inp" -scrdir="/scratch/" chk=000137431.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 000137431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 22 11 23 10 11 6 7 8 10 9 11 12 13 14 15 16 17 18 19 20 21 1.3562 0.9808 1.3577 0.9809 1.2246 1.2247 1.5601 1.5446 1.5459 1.5345 1.535 1.5255 1.0994 1.0946 1.0949 1.0971 1.0951 1.096 1.0967 1.0944 1.0945 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 7 7 8 5 5 5 9 9 11 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 23 7 8 10 8 10 10 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 5 5 4 6 6 111.91 111.8841 110.8477 110.3385 111.1166 106.2492 110.5879 107.536 114.7686 112.7035 108.8674 107.9359 105.5385 106.4777 112.513 111.5508 110.6965 108.2553 107.045 106.4913 112.1891 111.3417 110.8667 107.8849 107.3204 106.9973 111.3042 112.081 110.5085 108.168 107.4838 107.0872 122.506 112.5318 124.9343 122.6833 112.7775 124.5391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 11 11 11 12 12 12 5 5 9 9 12 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 5 4 6 9 11 12 9 11 12 9 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 19 20 21 19 20 21 19 20 21 2 4 2 4 2 4 0.7345 178.9013 0.0851 -179.8216 -67.5015 56.6013 174.4995 175.0801 -60.8171 57.081 55.8955 179.9983 -62.1036 -60.6506 61.2382 179.628 59.2424 -178.8687 -60.479 175.6488 -62.4624 55.9274 68.624 -52.4036 -171.4043 -51.5996 -172.6272 68.3721 -170.0387 68.9338 -50.0669 58.3418 -123.5441 -178.1126 0.0015 -62.5074 115.6068 -59.5907 61.6988 -178.9419 173.8164 -64.894 54.4652 60.2733 -178.4372 -59.0779 89.0441 -90.8607 -143.1662 36.929 -30.2509 149.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3947 LenP2D= 14092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.05D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00244 0.00255 0.00261 0.00319 0.00581 0.02245 0.02260 0.03796 0.03914 0.04356 0.04592 0.04840 0.05349 0.05396 0.05409 0.05477 0.05554 0.05580 0.05607 0.05907 0.06158 0.14427 0.14804 0.15408 0.15759 0.15962 0.16000 0.16002 0.16004 0.16007 0.16017 0.16110 0.16193 0.16263 0.17598 0.18139 0.23622 0.24898 0.25569 0.25629 0.25914 0.28244 0.28326 0.28800 0.29378 0.30391 0.33711 0.34017 0.34065 0.34124 0.34175 0.34259 0.34282 0.34324 0.34419 0.35478 0.44708 0.51103 0.51302 0.53515 0.85189 0.93376 RFO step: Lambda=-6.22757323D-07. 1 2 3 0.00221541 0.00000423 0.00000000 0.00000405 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65841 1.88103 2.65513 1.88432 2.36136 2.36616 2.99831 2.92188 2.94902 2.90717 2.92547 2.87824 2.08368 2.08361 2.08319 2.08538 2.08754 2.08365 2.08791 2.08739 2.08334 2.08711 1.90317 1.90291 1.97087 1.91772 1.87738 1.92324 1.89887 1.87251 1.97463 1.92723 1.86304 1.90856 1.91633 1.87084 1.92250 1.95114 1.92106 1.89438 1.90316 1.87026 1.91663 1.94475 1.92862 1.89572 1.87848 1.89808 1.93127 1.94140 1.92775 1.89737 1.88032 1.88394 2.11383 1.95302 2.21599 2.11692 1.94565 2.22056 -0.00964 3.10554 0.00650 3.13700 -0.97286 1.17270 -3.08257 -3.12773 -0.98216 1.04576 1.12249 -3.01513 -0.98721 -0.96901 1.13870 -3.06812 1.18280 -2.99268 -0.91631 -3.05199 -0.94428 1.13209 1.21287 -0.88837 -3.00067 -0.96963 -3.07087 1.10001 -3.03429 1.14765 -0.96465 0.93483 -2.23507 3.07524 -0.09466 -1.12756 1.98573 -0.91977 1.19118 -3.00035 -3.07564 -0.96470 1.12696 1.15946 -3.01278 -0.92112 1.84095 -1.31255 -2.25862 0.87107 -0.18210 2.94758 -0.00014 -0.00006 -0.00014 -0.00005 -0.00008 -0.00013 0.00006 0.00006 -0.00006 -0.00002 -0.00006 0.00002 -0.00002 -0.00008 -0.00004 -0.00005 -0.00011 -0.00006 -0.00008 -0.00008 -0.00007 -0.00007 -0.00005 -0.00001 0.00006 0.00001 -0.00006 -0.00004 -0.00001 0.00002 -0.00001 0.00014 -0.00003 -0.00009 0.00001 -0.00001 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00012 0.00013 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00005 -0.00004 0.00002 0.00003 0.00005 0.00003 -0.00008 -0.00006 -0.00008 -0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00005 -0.00002 0.00000 -0.00008 0.00003 -0.00004 0.00013 -0.00006 -0.00015 -0.00018 0.00036 -0.00002 -0.00014 -0.00012 -0.00022 -0.00016 0.00000 -0.00004 -0.00004 -0.00004 -0.00015 -0.00004 -0.00005 -0.00012 -0.00006 -0.00002 -0.00012 -0.00014 -0.00012 0.00038 0.00001 -0.00010 0.00004 -0.00022 -0.00002 0.00006 -0.00033 0.00006 0.00010 0.00013 0.00026 0.00013 0.00002 -0.00021 -0.00026 0.00005 0.00030 0.00000 -0.00022 -0.00032 0.00020 0.00004 0.00026 -0.00003 -0.00005 0.00017 -0.00010 -0.00026 0.00003 0.00000 -0.00004 -0.00012 0.00029 -0.00017 -0.00009 -0.00005 0.00019 0.00014 0.00075 0.00087 0.00087 0.00068 0.00079 0.00079 0.00073 0.00084 0.00084 -0.00291 -0.00291 -0.00276 -0.00257 -0.00257 -0.00242 -0.00287 -0.00287 -0.00271 -0.00107 -0.00088 -0.00077 -0.00112 -0.00092 -0.00082 -0.00099 -0.00079 -0.00069 -0.00082 -0.00077 -0.00094 -0.00090 -0.00116 -0.00111 0.00107 0.00144 0.00107 0.00096 0.00133 0.00096 0.00071 0.00108 0.00071 -0.00573 -0.00579 -0.00567 -0.00573 -0.00544 -0.00550 -0.00035 -0.00004 -0.00041 -0.00002 0.00013 0.00010 -0.00025 0.00015 -0.00002 0.00017 0.00000 0.00029 0.00001 -0.00005 -0.00004 -0.00007 -0.00010 -0.00007 -0.00008 -0.00004 -0.00009 -0.00011 0.00006 0.00013 0.00035 0.00007 -0.00036 -0.00001 -0.00021 0.00013 0.00011 0.00081 0.00022 -0.00041 -0.00054 -0.00020 0.00009 -0.00001 -0.00015 0.00022 -0.00010 -0.00005 -0.00002 -0.00007 -0.00016 0.00027 0.00007 -0.00007 -0.00035 0.00011 -0.00001 0.00012 0.00019 -0.00005 -0.00007 0.00013 -0.00004 -0.00015 0.00016 -0.00002 -0.00011 0.00077 -0.00005 -0.00119 -0.00056 -0.00040 -0.00010 -0.00084 -0.00069 -0.00039 -0.00084 -0.00068 -0.00038 -0.00194 -0.00160 -0.00177 -0.00160 -0.00127 -0.00143 -0.00157 -0.00124 -0.00140 0.00012 -0.00016 0.00010 -0.00037 -0.00064 -0.00039 -0.00019 -0.00047 -0.00021 0.00120 0.00214 0.00129 0.00222 0.00123 0.00217 -0.00421 -0.00422 -0.00422 -0.00504 -0.00505 -0.00505 -0.00424 -0.00425 -0.00425 0.00213 0.00090 0.00254 0.00132 0.00156 0.00033 -0.00032 -0.00008 -0.00028 -0.00008 -0.00002 -0.00008 0.00011 0.00012 -0.00016 0.00005 -0.00021 0.00013 0.00000 -0.00009 -0.00008 -0.00011 -0.00026 -0.00011 -0.00013 -0.00016 -0.00015 -0.00013 -0.00005 -0.00001 0.00023 0.00046 -0.00035 -0.00011 -0.00017 -0.00008 0.00009 0.00087 -0.00011 -0.00035 -0.00044 -0.00007 0.00034 0.00012 -0.00013 0.00002 -0.00037 0.00000 0.00028 -0.00007 -0.00038 -0.00005 0.00027 -0.00004 -0.00009 0.00008 -0.00006 0.00029 0.00009 -0.00030 -0.00003 0.00013 -0.00008 -0.00028 0.00046 -0.00020 -0.00020 0.00071 0.00015 -0.00106 0.00020 0.00046 0.00077 -0.00016 0.00010 0.00040 -0.00011 0.00016 0.00046 -0.00485 -0.00451 -0.00453 -0.00417 -0.00384 -0.00385 -0.00444 -0.00410 -0.00411 -0.00096 -0.00103 -0.00068 -0.00149 -0.00157 -0.00121 -0.00118 -0.00125 -0.00090 0.00038 0.00137 0.00035 0.00133 0.00008 0.00106 -0.00314 -0.00278 -0.00316 -0.00408 -0.00372 -0.00409 -0.00353 -0.00317 -0.00354 -0.00360 -0.00489 -0.00312 -0.00441 -0.00388 -0.00517 2.65809 1.88094 2.65485 1.88424 2.36134 2.36608 2.99842 2.92201 2.94886 2.90721 2.92525 2.87837 2.08368 2.08352 2.08311 2.08527 2.08729 2.08354 2.08777 2.08722 2.08319 2.08698 1.90311 1.90289 1.97110 1.91818 1.87703 1.92313 1.89870 1.87243 1.97472 1.92810 1.86292 1.90821 1.91589 1.87077 1.92284 1.95126 1.92093 1.89440 1.90279 1.87026 1.91691 1.94468 1.92824 1.89567 1.87875 1.89805 1.93118 1.94147 1.92768 1.89766 1.88041 1.88364 2.11380 1.95315 2.21592 2.11664 1.94611 2.22036 -0.00984 3.10625 0.00664 3.13594 -0.97267 1.17317 -3.08180 -3.12789 -0.98206 1.04616 1.12238 -3.01497 -0.98675 -0.97386 1.13418 -3.07264 1.17863 -2.99651 -0.92016 -3.05643 -0.94838 1.12797 1.21191 -0.88940 -3.00135 -0.97112 -3.07244 1.09880 -3.03547 1.14640 -0.96555 0.93521 -2.23370 3.07559 -0.09333 -1.12748 1.98679 -0.92291 1.18840 -3.00351 -3.07972 -0.96841 1.12287 1.15593 -3.01595 -0.92467 1.83735 -1.31745 -2.26174 0.86665 -0.18598 2.94241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000050 0.008701 0.002215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.173932e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 22 11 23 10 11 6 7 8 10 9 11 12 13 14 15 16 17 18 19 20 21 1.4068 0.9954 1.405 0.9971 1.2496 1.2521 1.5866 1.5462 1.5606 1.5384 1.5481 1.5231 1.1026 1.1026 1.1024 1.1035 1.1047 1.1026 1.1049 1.1046 1.1025 1.1045 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 11 6 6 6 7 7 8 5 5 5 9 9 11 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 23 7 8 10 8 10 10 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 5 5 4 6 6 109.0434 109.0285 112.9228 109.8773 107.5659 110.1933 108.7974 107.287 113.1378 110.422 106.7442 109.3526 109.7978 107.1911 110.1512 111.7921 110.0685 108.5402 109.0428 107.1579 109.8146 111.4262 110.5019 108.6168 107.6291 108.7522 110.6536 111.2339 110.4517 108.7111 107.7342 107.942 121.1134 111.8996 126.9671 121.2905 111.4773 127.2286 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 22 22 23 23 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 11 11 11 12 12 12 5 5 9 9 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 3 5 4 6 9 11 12 9 11 12 9 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 19 20 21 19 20 21 19 20 21 2 4 2 4 2 -0.5524 177.9341 0.3724 179.7367 -55.7409 67.1909 -176.618 -179.2055 -56.2736 59.9174 64.3142 -172.754 -56.563 -55.5201 65.2427 -175.7901 67.7695 -171.4677 -52.5005 -174.8661 -54.1033 64.8639 69.4925 -50.8997 -171.926 -55.5557 -175.9478 63.0259 -173.8521 65.7558 -55.2705 53.5618 -128.06 176.1984 -5.4234 -64.6043 113.7739 -52.6987 68.2494 -171.9075 -176.2211 -55.273 64.5701 66.4322 -172.6196 -52.7765 105.4785 -75.2038 -129.4091 49.9086 -10.4336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 0 148.0725 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0.16936 0.00094 -0.24040 0.26838 -0.34027 0.32707 -0.11156 0.28377 0.34913 0.18822 -0.32962 0.08842 0.57058 0.02645 -0.71648 -0.05535 0.16933 0.07211 -0.08006 0.00357 -0.10613 -0.03940 -0.15484 -0.16974 -0.11416 0.42688 -0.15520 -0.23696 -0.33625 0.02112 -0.43185 -0.01123 -0.00897 0.00629 -0.00188 -0.00177 0.00193 0.00376 -0.01901 0.01799 -0.00355 0.01377 -0.00009 0.00028 -0.00001 -0.00001 0.00022 -0.00079 -0.00038 0.00166 0.00001 0.00071 0.00023 0.00250 0.00733 -0.00083 0.00492 -0.01484 -0.01979 0.04781 -0.03052 0.03482 -0.06789 0.05428 0.02819 0.01698 -0.00208 0.02829 -0.02458 0.01280 -0.01808 -0.01803 -0.00984 -0.04069 0.01341 0.03191 0.07515 0.04808 -0.05038 0.00656 0.02396 -0.00242 0.01952 -0.00202 -0.03666 -0.02067 -0.04982 0.13355 1.32580 0.33905 0.42575 0.24598 0.37222 0.05510 0.44348 0.14762 -0.06771 -0.31795 0.05501 0.08209 -0.28197 0.41702 -0.08896 -0.42041 -0.07807 0.37529 0.05625 -0.10380 -0.23782 -0.21550 0.07081 0.26755 -0.02126 0.11723 0.20522 -0.16669 -0.11154 -0.35244 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85944 0.94936 0.87111 1.12726 1.25476 1.09993 0.32684 0.48703 0.29656 1.13230 0.85941 0.95232 0.87136 1.09477 1.13927 1.24229 0.28836 0.34582 0.46835 1.13249 0.85919 0.97568 0.83714 1.16962 1.02395 1.20422 0.29604 0.32970 0.37061 1.13248 0.85919 0.97387 0.84241 1.20792 1.15486 1.03655 0.34846 0.35653 0.29996 1.17435 0.81394 0.73038 0.50718 0.82821 0.87830 0.87904 0.03610 -0.03035 -0.03182 1.17427 0.81404 0.72534 0.59751 0.83367 0.89427 0.91715 0.05626 0.03726 0.11786 1.17420 0.81426 0.72200 0.71622 0.93760 0.93512 0.85470 0.20839 0.23338 0.14110 1.17422 0.81424 0.72508 0.70724 0.93407 0.84502 0.94325 0.21630 0.11704 0.24310 1.17419 0.81429 0.72242 0.71345 0.93276 0.85675 0.94118 0.22268 0.12484 0.24314 1.17460 0.81382 0.80751 0.22956 0.92202 0.74522 0.78884 0.14526 0.17130 0.09805 1.17460 0.81382 0.80871 0.23322 0.90812 0.77587 0.77133 0.14405 0.09208 0.14497 0.51346 0.21869 0.51416 0.25277 0.51396 0.25021 0.51181 0.25912 0.51429 0.25493 0.51271 0.24343 0.51398 0.26370 0.51561 0.25426 0.51201 0.24031 0.51334 0.26021 0.47696 0.13912 0.47822 0.14492 -0.2512 1.8612 -2.0155 2.7548 -64.5703 -65.9739 -65.8425 -3.0836 -3.9293 4.8369 0.8919 -0.5117 -0.3802 -3.0836 -3.9293 4.8369 -15.2155 -0.9912 -5.7395 -3.7237 35.3878 -39.7467 10.2694 -1.8905 -0.2425 -1.4525 -1145.7028 -499.1305 -401.9232 -64.0063 -60.2097 -9.3247 -7.3292 -17.0351 -4.6016 -283.7107 -257.0820 -151.2410 19.3571 1.6068 1.9502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,7,8,6,11,10,5,2,4,1,3/E:(2,3)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s5;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.585727 0.000000 2.314549 5.778343 0.000000 5.255069 2.317192 5.517719 0.000000 2.441330 3.416455 2.498035 3.237392 0.000000 2.847445 2.420954 3.579475 2.489020 1.586635 0.000000 3.770839 4.307950 2.828946 3.234949 1.546193 2.611351 0.000000 2.939498 3.302014 3.463912 3.730446 1.560552 2.576134 2.547913 0.000000 3.503064 3.573924 3.769950 3.009345 2.616170 1.548091 3.097791 3.973277 0.000000 1.406769 4.605643 1.249576 4.655385 1.538407 2.521398 2.508054 2.495763 3.072345 0.000000 4.224349 1.405036 4.910859 1.252119 2.554155 1.523101 3.144767 2.980031 2.505823 3.874375 0.000000 2.417914 2.386607 3.861288 3.310359 2.177444 1.102634 3.525299 2.764772 2.183735 2.677615 2.127999 0.000000 4.604014 3.973430 3.922560 2.507235 2.186564 2.822465 1.102598 2.853821 3.368703 3.472770 2.781219 3.827654 0.000000 4.033504 4.927956 2.736352 3.626464 2.207147 2.924537 1.102377 3.518345 2.825712 2.725575 3.635552 3.878491 1.789952 0.000000 4.105771 5.132601 2.805350 4.183488 2.186207 3.563319 1.103536 2.727687 4.132502 2.787852 4.098267 4.347455 1.796526 1.775044 0.000000 3.970620 2.947603 4.387829 3.212983 2.196448 2.888429 2.752200 1.104681 4.306778 3.463513 2.700550 3.238643 2.613334 3.807674 2.985484 0.000000 2.677509 3.116003 3.911179 4.200962 2.215456 2.759016 3.516572 1.102621 4.233794 2.798537 3.208852 2.496081 3.833545 4.384670 3.773058 1.792703 0.000000 3.258334 4.387023 3.355585 4.660547 2.205411 3.541217 2.823307 1.104872 4.803440 2.697975 4.033470 3.736504 3.278164 3.793399 2.550934 1.783353 1.794378 0.000000 3.071698 4.457733 3.148631 4.046346 2.815819 2.196139 3.337341 4.269654 1.104598 2.681269 3.473196 2.574616 3.905850 2.881888 4.218886 4.831520 4.495361 4.936837 0.000000 4.336115 4.020804 4.088453 2.751528 2.946644 2.201876 2.850698 4.347194 1.102459 3.600585 2.729725 3.103733 2.931444 2.374037 3.909253 4.511098 4.832541 5.104512 1.793562 0.000000 4.146375 3.600134 4.755885 3.303144 3.567887 2.193458 4.149529 4.764347 1.104452 4.002001 2.793966 2.484497 4.284431 3.895255 5.205368 5.023076 4.849446 5.686549 1.784142 1.784772 0.000000 0.995397 5.559613 2.380762 6.196987 3.304814 3.767291 4.475863 3.807317 4.193851 1.970685 5.191052 3.332832 5.403519 4.606870 4.687107 4.877339 3.544469 3.933275 3.546806 5.013089 4.804351 0.000000 5.561003 0.997138 6.643437 2.383876 4.206705 3.286876 4.883521 3.983304 4.318427 5.503845 1.970273 3.372590 4.347665 5.527322 5.683135 3.388577 3.879225 5.017379 5.285606 4.595679 4.275699 6.541167 0.000000 1.7148057 0.7471505 0.7266059 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4095 NPrTT= 20770 LenC2= 3944 LenP2D= 14069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.91D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.798710667641 -573.912745642879 -0.114034975237 -573.979312271551 -0.066566628673 -573.443815808900 0.535496462652 -574.112775615626 -0.668959806726 -574.141551332364 -0.028775716738 -574.155434594565 -0.013883262201 -574.155634691025 -0.000200096460 -574.155638715229 -0.000004024204 -574.155644947323 -0.000006232095 -574.155743016346 -0.000098069023 -574.155743105364 -0.000000089018 -574.155743133979 -0.000000028615 -574.155743185473 -0.000000051494 -574.155743199027 -0.000000013554 -574.155743199128 -0.000000000101 -574.155743199161 -0.000000000033 -574.155743199165 -0.000000000005 -574.155743199 18 5.720990251500e+02 -2.698426909887e+03 8.754458794289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.88369209e-02 7.32236777e-01 -7.92939275e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008985908 0.012715784 -0.028745038 0.001740139 0.025129411 -0.019290256 0.030191036 -0.018689065 0.021512861 -0.026548469 -0.022555432 0.026353158 -0.011659845 0.008903278 0.014006360 -0.002938639 -0.004538487 -0.016801255 0.009683642 -0.007481309 0.001334587 0.004558236 0.008134417 -0.008512847 0.001586819 -0.004540048 0.004780137 -0.032083880 0.003678156 0.010315576 0.033337195 -0.002360898 -0.005780012 0.002773536 0.007719986 -0.001891031 -0.005950209 0.001450625 -0.002341176 -0.000155969 -0.005555097 0.001374447 0.004501725 0.002093271 0.001100352 -0.004770156 -0.001329288 0.002064351 -0.000789648 0.001826373 -0.005028922 0.004608031 0.001243344 0.004203774 0.006401858 -0.000438565 -0.002527911 -0.001165727 -0.002225632 0.004755461 -0.003560855 -0.001394875 -0.003419792 0.011093866 -0.002820143 -0.002128641 -0.011866777 0.001034192 0.004665817 0.033337195 0.011892932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.165442357672 -574.165570248613 -0.000127890941 -574.165569203383 0.000001045231 -574.165571481872 -0.000002278489 -574.165586355723 -0.000014873851 -574.165586100120 0.000000255604 -574.165586505220 -0.000000405101 -574.165586539677 -0.000000034457 -574.165586549300 -0.000000009623 -574.165586549373 -0.000000000073 -574.165586549462 -0.000000000090 -574.165586549466 -0.000000000004 -574.165586549 12 5.715168811306e+02 -2.685046837111e+03 8.691354577400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.817708 -18.817587 -18.775028 -18.773749 -10.042945 -10.042642 -9.948813 -9.932813 -9.898394 -9.897278 -9.884535 -1.024175 -1.022649 -0.943371 -0.941962 -0.773312 -0.697024 -0.630821 -0.616876 -0.606320 -0.546599 -0.510477 -0.457978 -0.452502 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41.455053 41.537564 41.544271 29.116020 29.115949 29.116783 29.116870 15.956679 15.956614 15.959333 15.957022 15.956109 15.956395 15.955867 2.503669 2.510894 2.858770 2.857875 1.421099 1.478440 1.381763 1.625219 1.586376 1.801710 1.722941 1.506126 1.241210 1.735943 2.353127 1.651753 1.627544 1.498043 1.393092 1.706029 1.781588 1.451243 1.115262 1.420687 1.349181 1.602127 1.382154 1.401449 2.390059 2.371542 2.441807 2.426082 2.317352 2.358937 1.532107 1.553925 1.269747 1.294062 1.800384 1.106334 1.579939 1.531307 1.483842 1.063229 1.340828 1.580039 1.236256 1.290620 1.097736 1.419568 1.289605 1.580873 1.781533 2.005331 1.456548 1.502516 1.573620 1.920458 1.630243 1.635183 1.157543 1.950189 1.765642 1.988912 2.343885 1.967003 2.501132 1.839397 2.330725 2.171196 2.411723 2.722205 2.684077 2.014029 1.994139 2.061065 2.255970 2.701432 2.326607 2.270122 2.630678 2.468925 2.582017 2.884707 2.781580 2.700817 2.806336 2.696212 2.960399 2.859925 2.973255 2.952523 2.923175 2.991427 2.809659 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13236 0.85937 0.95234 0.89406 1.12390 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0.26356 0.47227 0.14600 0.47308 0.15205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.429581 -0.414090 -0.209820 -0.231091 0.207962 -0.157848 -0.732550 -0.716094 -0.747224 0.119200 0.145566 0.285861 0.249673 0.237379 0.221994 0.230698 0.246904 0.223767 0.234567 0.251750 0.226377 0.381731 0.374867 0.00000 -1.16680857e-01 5.08869524e-01 -7.46151896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2966 1.2934 -1.8965 2.3147 -66.8671 -64.1957 -67.0467 -1.3806 -2.3075 3.8092 -0.8306 1.8408 -1.0102 -1.3806 -2.3075 3.8092 -22.1991 -7.5912 -1.5283 -5.8545 28.2043 -41.3545 15.2375 -4.7921 1.2906 0.2894 -1181.1535 -484.3518 -444.0861 -33.5659 -41.8246 6.3053 0.9056 -32.0760 6.6628 -271.7848 -264.4921 -155.3110 7.8279 0.3495 9.2734 0 -574.1655865 6.568E-9 5.92E-5 -0.6175085,1.3685893,-0.7510808,-1.0264742,-1.7155811,2.832082 C01 [X(C7H12O4)] -0.1166809 0.5088695 -0.7461519 @ 0.000028167 -0.000067890 0.000088050 -0.000078193 -0.000086407 0.000127953 -0.000079035 -0.000019073 -0.000046082 0.000000701 0.000014995 -0.000169558 0.000032846 0.000042848 -0.000024938 0.000030940 -0.000035036 0.000079165 -0.000002823 -0.000037600 0.000050947 -0.000077704 0.000039157 0.000085325 0.000020507 -0.000031674 -0.000014162 0.000087762 0.000128628 -0.000089123 -0.000005534 0.000142875 -0.000056741 0.000025133 -0.000060016 0.000001577 0.000096981 0.000004275 0.000039020 -0.000026129 0.000031933 0.000003724 -0.000046000 -0.000029294 -0.000025572 0.000084922 -0.000015596 -0.000065681 0.000021715 -0.000024491 0.000060814 -0.000032262 -0.000069192 -0.000038910 -0.000081363 0.000043846 -0.000020725 -0.000004148 0.000032391 -0.000071693 0.000010597 0.000023262 0.000068287 -0.000051067 -0.000008514 0.000045259 0.000043987 -0.000019427 -0.000026936 148.0725 AuxInfo=1/0/N:9,7,8,6,11,10,5,2,4,1,3/E:(2,3)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s5;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000137431 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:9,7,8,6,11,10,5,2,4,1,3/E:(2,3)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s5;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31531.inp" -scrdir="/scratch/" chk=000137431-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 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 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 (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| 0.000244 0.000083 0.042423 0.010652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.742774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.2289260891 134 312 134 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,7,8,6,11,10,5,2,4,1,3/E:(2,3)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s5;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.585726 0.000000 2.314550 5.778342 0.000000 5.255070 2.317192 5.517719 0.000000 2.441331 3.416454 2.498035 3.237392 0.000000 2.847445 2.420954 3.579474 2.489021 1.586636 0.000000 3.770838 4.307949 2.828945 3.234949 1.546193 2.611351 0.000000 2.939498 3.302013 3.463911 3.730447 1.560552 2.576134 2.547913 0.000000 3.503063 3.573924 3.769949 3.009346 2.616169 1.548091 3.097790 3.973276 0.000000 1.406769 4.605642 1.249577 4.655385 1.538407 2.521397 2.508054 2.495763 3.072344 0.000000 4.224348 1.405036 4.910859 1.252119 2.554154 1.523101 3.144767 2.980030 2.505823 3.874374 0.000000 2.417913 2.386607 3.861288 3.310359 2.177444 1.102634 3.525299 2.764773 2.183735 2.677615 2.127999 0.000000 4.604013 3.973430 3.922559 2.507236 2.186563 2.822466 1.102598 2.853821 3.368703 3.472770 2.781219 3.827654 0.000000 4.033504 4.927955 2.736351 3.626464 2.207147 2.924538 1.102377 3.518345 2.825712 2.725575 3.635551 3.878492 1.789952 0.000000 4.105771 5.132600 2.805350 4.183488 2.186207 3.563319 1.103535 2.727686 4.132502 2.787852 4.098266 4.347455 1.796526 1.775045 0.000000 3.970620 2.947602 4.387829 3.212983 2.196447 2.888429 2.752200 1.104682 4.306777 3.463513 2.700549 3.238644 2.613334 3.807673 2.985483 0.000000 2.677510 3.116002 3.911179 4.200962 2.215456 2.759016 3.516571 1.102621 4.233793 2.798537 3.208852 2.496082 3.833544 4.384670 3.773058 1.792703 0.000000 3.258334 4.387023 3.355584 4.660547 2.205410 3.541217 2.823306 1.104872 4.803440 2.697974 4.033470 3.736504 3.278164 3.793399 2.550933 1.783354 1.794378 0.000000 3.071698 4.457732 3.148630 4.046346 2.815818 2.196139 3.337340 4.269654 1.104598 2.681269 3.473196 2.574616 3.905850 2.881887 4.218886 4.831519 4.495361 4.936837 0.000000 4.336115 4.020804 4.088453 2.751529 2.946645 2.201876 2.850698 4.347194 1.102459 3.600585 2.729725 3.103734 2.931444 2.374037 3.909253 4.511098 4.832542 5.104512 1.793562 0.000000 4.146375 3.600134 4.755885 3.303144 3.567887 2.193458 4.149529 4.764347 1.104452 4.002001 2.793966 2.484497 4.284431 3.895255 5.205368 5.023076 4.849446 5.686549 1.784143 1.784772 0.000000 0.995397 5.559612 2.380762 6.196987 3.304814 3.767291 4.475862 3.807316 4.193850 1.970685 5.191052 3.332832 5.403518 4.606870 4.687107 4.877339 3.544469 3.933274 3.546806 5.013089 4.804352 0.000000 5.561003 0.997138 6.643437 2.383875 4.206704 3.286875 4.883520 3.983304 4.318427 5.503844 1.970273 3.372590 4.347665 5.527322 5.683134 3.388576 3.879224 5.017379 5.285605 4.595679 4.275699 6.541167 0.000000 C7H12O4 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 0 148.0725 AuxInfo=1/0/N:9,7,8,6,11,10,5,2,4,1,3/E:(2,3)/CRV:5.3,6.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s5;s2s4s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7148057 0.7471506 0.7266060 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= 4095 NPrTT= 20770 LenC2= 3944 LenP2D= 14069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.91D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.817618873294 -573.924487234902 -0.106868361609 -573.966984650329 -0.042497415427 -573.466372728074 0.500611922256 -574.131446851270 -0.665074123196 -574.163864787405 -0.032417936135 -574.165394677160 -0.001529889755 -574.165476184230 -0.000081507069 -574.165492899640 -0.000016715411 -574.165496182999 -0.000003283359 -574.165554620137 -0.000058437139 -574.165554910348 -0.000000290210 -574.165554885714 0.000000024634 -574.165554949871 -0.000000064157 -574.165554954929 -0.000000005058 -574.165554955521 -0.000000000592 -574.165554955576 -0.000000000055 -574.165554955581 -0.000000000005 -574.165554955572 0.000000000009 -574.165554956 19 5.715170214798e+02 -2.685047045159e+03 8.691355426348e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147443. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 1.07D+02 3.87D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 7.25D+01 2.06D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 1.28D-01 3.37D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 5.67D-05 6.34D-04. 37 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 4.87D-09 6.32D-06. 4 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 4.27D-13 7.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.057 -3.955 84.306 -2.827 -4.349 77.871 157.195 -11.582 158.942 -4.080 -27.443 127.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.600S 2017-07-11T23:45:48.000+02:00 -18.81772 -18.81759 -18.77503 -18.77375 -10.04295 -10.04264 -9.94880 -9.93281 -9.89839 -9.89728 -9.88451 -1.02418 -1.02265 -0.94337 -0.94196 -0.77330 -0.69702 -0.63081 -0.61687 -0.60632 -0.54660 -0.51048 -0.45798 -0.45250 -0.42480 -0.42086 -0.40867 -0.39734 -0.38707 -0.37470 -0.36094 -0.35303 -0.34602 -0.34287 -0.33164 -0.32584 -0.32203 -0.29897 -0.29416 -0.28362 -0.28162 -0.24368 -0.23340 -0.07041 -0.05093 0.02757 0.03217 0.08193 0.09874 0.11207 0.11326 0.11770 0.12650 0.13733 0.14553 0.15045 0.15263 0.16308 0.17204 0.18179 0.19387 0.20321 0.21145 0.22787 0.23293 0.23668 0.25475 0.26820 0.29124 0.29932 0.30377 0.32810 0.33210 0.36675 0.38006 0.38916 0.39376 0.41187 0.43176 0.44838 0.45910 0.47353 0.47661 0.49477 0.51583 0.53839 0.54689 0.58159 0.60697 0.61071 0.63748 0.69133 0.69850 0.70492 0.76198 0.79767 0.80371 0.81054 0.82056 0.84555 0.84801 0.90501 0.94243 0.96115 0.97618 1.01999 1.02676 1.06261 1.07691 1.11944 1.12236 1.13010 1.15507 1.16315 1.21588 1.26718 1.28433 1.33786 1.37222 1.60639 1.62879 1.71859 1.73468 22.35439 22.47526 22.55854 22.62082 22.63485 22.65643 22.66834 41.45164 41.45505 41.53756 41.54427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.429616 -0.414087 -0.209852 -0.231093 0.208100 -0.157832 -0.732404 -0.716161 -0.747255 0.119190 0.145539 0.285865 0.249642 0.237324 0.221947 0.230712 0.246928 0.223786 0.234557 0.251740 0.226378 0.381731 0.374863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.047885 -0.039225 -0.209852 -0.231093 0.208100 0.128033 -0.023491 -0.014736 -0.034580 0.119190 0.145539 0.00000 -1.48429634e-01 8.02454758e-01 -4.04274137e-01 9.80570424e+01 -3.95473139e+00 8.43060704e+01 -2.82718904e+00 -4.34865128e+00 7.78706175e+01 -20.2008 -2.5857 0.0001 0.0007 0.0011 12.1578 38.2808 44.5171 68.6380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2226 44.4288 68.4497 144.9559 184.5963 193.0423 214.8554 244.4872 247.9713 268.8663 272.2670 334.2625 336.9816 358.4789 462.0524 489.0515 536.1623 596.4295 609.9735 625.0477 679.5494 718.8559 752.8751 789.0133 856.4373 926.8942 948.2857 999.8726 1024.9624 1031.9203 1036.0686 1083.0099 1093.9402 1166.7914 1181.2203 1206.6406 1245.0992 1285.5726 1319.9504 1357.3627 1387.5504 1393.5532 1410.5504 1462.4349 1465.5974 1473.5295 1478.6382 1484.9183 1495.2871 1651.6608 1655.5602 2988.7684 2993.3039 3005.9066 3059.8095 3081.6315 3084.3894 3099.2515 3105.3931 3105.9323 3111.9439 3494.0876 3515.5226 9.4553 7.3695 4.1963 4.7271 3.7579 1.0786 1.5578 2.1102 1.3590 1.5605 2.9388 4.0630 3.3899 2.7292 3.9865 3.6749 3.6838 1.2466 2.2411 2.1008 2.3532 5.0338 4.3806 2.8280 2.2372 2.3180 1.4961 1.4661 2.1976 2.3111 2.0428 1.5640 2.6513 2.2206 1.9315 2.6319 1.6640 2.3232 1.4303 1.7536 1.1874 1.1926 1.2016 1.0522 1.0499 1.0471 1.0523 1.0491 1.0609 8.7533 7.7894 1.0352 1.0358 1.0359 1.0853 1.1000 1.0996 1.0999 1.1005 1.0993 1.1004 1.0637 1.0641 0.0081 0.0086 0.0116 0.0585 0.0754 0.0237 0.0424 0.0743 0.0492 0.0665 0.1284 0.2675 0.2268 0.2066 0.5015 0.5179 0.6239 0.2613 0.4913 0.4836 0.6403 1.5326 1.4630 1.0373 0.9668 1.1734 0.7927 0.8636 1.3602 1.4500 1.2920 1.0808 1.8694 1.7812 1.5878 2.2577 1.5199 2.2622 1.4682 1.9036 1.3470 1.3646 1.4086 1.3259 1.3287 1.3396 1.3556 1.3630 1.3976 14.0691 12.5789 5.4481 5.4682 5.5148 5.9866 6.1544 6.1637 6.2245 6.2527 6.2481 6.2789 7.6513 7.7487 0.2496 1.7734 0.5502 0.2760 0.0690 0.0891 0.5278 0.2162 0.4509 0.8560 3.4401 1.2758 3.8805 4.7992 6.3409 24.2867 38.8732 72.6137 70.1673 81.2743 38.9710 38.4259 20.1058 9.2077 7.0374 2.3074 1.5587 48.4370 35.5780 196.7211 199.8917 57.8248 48.5458 10.2923 3.7671 9.3821 0.9947 17.8263 2.9868 40.3169 5.5231 30.0602 34.1680 4.6178 1.7082 8.2300 23.2008 23.3521 5.1909 183.4377 211.4623 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