Gaussian 09 GINC-KIMIK2077 CBGUSER 000265294 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.58839999999987 0 1 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,1,8,7,6,5,4,3,2/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:31ClOOOONN2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13221.inp" -scrdir="/scratch/" chk=000265294.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265294 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 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 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 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 18 9 12 10 27 11 28 13 30 9 14 15 14 19 18 19 10 20 11 21 12 22 13 23 24 25 16 17 26 17 18 29 31 1.7149 1.4348 1.4521 1.4258 0.9827 1.4278 1.0023 1.4457 0.9784 1.4754 1.4006 1.4274 1.3728 1.3524 1.3477 1.3847 1.554 1.1232 1.5521 1.1117 1.551 1.11 1.5343 1.1132 1.1056 1.1039 1.4481 1.3778 1.0856 1.437 1.4058 1.0745 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 10 11 13 9 9 14 14 18 2 2 2 6 6 10 3 3 3 9 9 11 4 4 4 10 10 12 2 2 2 11 11 13 5 5 5 12 12 24 6 6 7 6 6 17 14 14 17 15 15 16 1 1 8 7 7 8 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 30 14 15 15 19 19 6 10 20 10 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 24 25 24 25 25 7 16 16 17 26 26 17 18 18 16 29 29 8 16 16 8 31 31 111.732 110.3749 110.0467 110.1137 125.1187 126.9587 107.5791 114.4985 118.0166 108.5803 107.1893 104.5394 111.0217 110.5783 114.5208 104.8442 110.0064 110.8068 104.9718 114.229 111.6203 104.2424 113.299 109.0217 105.6882 112.4198 111.9343 107.3636 106.6223 103.8141 115.0183 111.7784 111.3901 104.5042 109.0234 109.973 112.1456 111.2997 109.7531 128.4185 107.6938 123.8689 109.9545 120.1586 129.877 107.1315 115.4378 137.43 107.6259 127.7379 124.6354 118.3041 119.8126 121.8833 126.2928 117.8337 115.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 9 9 9 27 27 27 28 28 28 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 2 2 2 6 6 6 20 20 20 3 3 3 9 9 9 21 21 21 4 4 4 10 10 10 22 22 22 2 2 2 11 11 11 23 23 23 6 6 7 7 6 6 26 26 14 14 18 18 14 14 17 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 6 10 20 11 13 23 9 11 21 10 12 22 12 24 25 2 10 20 2 10 20 7 16 7 16 17 26 17 26 6 16 8 31 1 16 7 31 3 11 21 3 11 21 3 11 21 4 12 22 4 12 22 4 12 22 2 13 23 2 13 23 2 13 23 5 24 25 5 24 25 5 24 25 17 18 17 18 16 29 16 29 15 29 15 29 1 8 1 8 102.5516 -17.457 -139.3969 10.3708 -113.393 128.8732 -155.7677 91.8411 -32.0648 -170.0154 -55.6184 69.7383 169.7556 -70.1743 50.2021 95.2624 -147.1442 -18.8864 -77.1587 40.4347 168.6924 6.6979 -174.8501 -179.6493 -1.1972 174.7458 -6.2929 1.2437 -179.7951 178.7681 0.5442 -0.2372 179.7944 -179.7304 0.2153 -0.1341 179.8349 -98.8175 17.1112 139.6989 142.7454 -101.3259 21.2619 16.6466 132.5753 -104.837 -138.8037 101.5164 -20.8681 108.8878 -10.7921 -133.1766 -15.3718 -135.0517 102.5638 -112.494 5.9748 134.2819 1.0335 119.5023 -112.1907 123.7282 -117.803 10.5041 173.477 55.5215 -67.867 54.594 -63.3615 173.25 -73.9068 168.1376 44.7491 0.7454 -179.012 179.2847 -0.4726 -0.7661 178.9048 -179.5957 0.0752 0.0152 -179.6684 179.6913 0.0076 -179.9911 0.064 0.3517 -179.5932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8953 LenP2D= 29405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.24D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00328 0.00503 0.00742 0.00870 0.00961 0.01173 0.01687 0.01736 0.01943 0.01958 0.01995 0.02067 0.02098 0.02167 0.02255 0.03258 0.03537 0.03666 0.04064 0.04368 0.04945 0.05125 0.05652 0.05942 0.06362 0.06548 0.06682 0.06805 0.07486 0.08281 0.08423 0.10441 0.11053 0.13242 0.14008 0.15024 0.15639 0.15994 0.16017 0.16607 0.17009 0.17198 0.17910 0.19154 0.21060 0.21428 0.22883 0.23535 0.24362 0.24622 0.24947 0.25090 0.25849 0.26992 0.28569 0.29342 0.30670 0.31524 0.32274 0.32406 0.32599 0.33081 0.33254 0.33350 0.34821 0.35332 0.35452 0.36676 0.37392 0.37930 0.38187 0.39797 0.39823 0.40687 0.41624 0.43057 0.43551 0.44386 0.46203 0.47926 0.48400 0.49182 0.50900 0.51418 0.52079 0.52962 RFO step: Lambda=-6.54789367D-08. 1 2 0.00122904 0.00000076 0.00000176 0.00000171 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 R30 R31 R32 R33 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.45620 2.79537 2.80602 2.77287 1.87099 2.76909 1.89358 2.80837 1.86705 2.76537 2.63627 2.66708 2.56494 2.56965 2.52863 2.60334 2.92929 2.08413 2.92601 2.08967 2.93520 2.09256 2.90633 2.09017 2.09011 2.08773 2.73274 2.63236 2.06150 2.72294 2.66963 2.05480 2.06405 1.92172 1.91065 1.83717 1.92606 2.16184 2.22810 1.89062 1.98613 2.05682 1.92591 1.85757 1.89248 1.99531 1.86187 1.92923 1.83100 1.93777 1.95597 1.84162 1.96223 1.93009 1.89080 1.97365 1.92060 1.80229 1.94062 1.93285 1.86207 1.86249 1.89029 1.98894 1.91003 1.94518 1.86277 1.92813 1.93043 1.89706 1.93174 1.91302 2.21143 1.87754 2.19415 1.91903 2.07919 2.28490 1.87290 1.97995 2.43032 1.86463 2.20358 2.21496 2.05607 2.08049 2.14662 2.20269 2.04904 2.03145 2.10769 -0.06639 -2.14218 -0.24550 -2.37800 1.80904 -3.03944 1.26261 -0.90537 -3.01618 -1.02954 1.14206 2.90052 -1.32319 0.79805 1.80915 -2.38116 -0.24314 -1.24549 0.84739 2.98541 0.07540 -3.07800 -3.13868 -0.00889 3.07453 -0.07764 0.00897 3.13999 3.13162 0.00388 -0.00287 3.13952 -3.13706 0.00332 -0.00056 3.14024 -1.69621 0.35174 2.45698 2.45627 -1.77897 0.32627 0.35536 2.40331 -1.77464 -2.69760 1.48837 -0.58499 1.61115 -0.48607 -2.55943 -0.51499 -2.61221 1.59761 -1.58823 0.46252 2.65346 0.45131 2.50206 -1.59018 2.53005 -1.70238 0.48856 2.76968 0.68991 -1.41188 0.71918 -1.36059 2.82080 -1.45306 2.75036 0.64857 0.00570 -3.13146 3.13563 -0.00152 -0.00525 3.13045 -3.13462 0.00108 -0.00028 -3.13593 3.13507 -0.00057 3.13803 -0.00233 0.00293 -3.13743 -0.00003 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 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0.00088 0.00070 0.00076 -0.00039 -0.00036 -0.00032 -0.00027 -0.00023 -0.00020 -0.00025 -0.00022 -0.00018 -0.00007 -0.00003 0.00000 0.00003 -0.00011 -0.00007 -0.00001 0.00003 0.00011 0.00007 0.00006 0.00002 -0.00002 -0.00005 0.00003 -0.00001 -0.00009 0.00000 -0.00005 0.00013 0.00001 -0.00004 -0.00005 -0.00013 -0.00003 0.00003 -0.00004 0.00004 0.00007 -0.00014 -0.00002 0.00014 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00011 0.00000 -0.00002 0.00003 0.00008 0.00001 0.00000 -0.00003 -0.00010 0.00023 0.00002 -0.00002 0.00002 0.00001 0.00005 -0.00004 0.00010 0.00004 0.00011 -0.00007 -0.00018 0.00001 0.00004 -0.00012 -0.00009 0.00001 0.00004 0.00012 0.00007 0.00001 0.00004 -0.00001 -0.00005 -0.00006 -0.00001 0.00014 -0.00003 -0.00005 -0.00001 -0.00004 -0.00014 -0.00003 0.00011 0.00002 0.00005 -0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00001 0.00003 0.00001 0.00006 -0.00006 0.00000 0.00007 -0.00007 0.00007 -0.00004 -0.00003 0.00001 0.00012 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-0.00002 0.00004 0.00008 0.00001 0.00000 -0.00015 -0.00015 0.00016 0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00005 0.00007 0.00005 0.00021 0.00002 -0.00025 -0.00009 0.00001 -0.00010 -0.00008 -0.00001 0.00003 0.00014 0.00012 0.00003 0.00004 -0.00016 0.00003 -0.00006 -0.00005 0.00001 0.00012 -0.00003 -0.00007 0.00003 -0.00012 -0.00002 0.00013 -0.00008 0.00010 -0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00001 0.00003 0.00002 0.00006 -0.00008 -0.00001 0.00007 -0.00006 0.00005 -0.00002 -0.00003 0.00001 0.00013 -0.00014 0.00121 0.00110 0.00107 -0.00133 -0.00127 -0.00138 0.00025 0.00030 0.00024 -0.00045 -0.00055 -0.00058 -0.00115 -0.00133 -0.00127 0.00045 0.00059 0.00031 0.00032 0.00046 0.00018 -0.00023 -0.00049 -0.00012 -0.00038 0.00043 0.00016 0.00032 0.00005 -0.00011 0.00019 -0.00026 0.00007 -0.00017 0.00011 0.00012 -0.00020 -0.00032 -0.00043 -0.00025 -0.00047 -0.00057 -0.00039 -0.00009 -0.00020 -0.00002 -0.00035 -0.00036 -0.00021 -0.00031 -0.00032 -0.00017 -0.00042 -0.00043 -0.00028 0.00094 0.00090 0.00086 0.00100 0.00096 0.00092 0.00091 0.00088 0.00084 -0.00022 -0.00009 -0.00008 -0.00015 -0.00001 -0.00001 -0.00005 0.00008 0.00009 0.00031 0.00026 0.00005 0.00000 -0.00012 -0.00031 0.00019 0.00000 -0.00012 0.00008 -0.00005 0.00015 0.00012 -0.00016 0.00004 -0.00024 3.45608 2.79539 2.80595 2.77302 1.87101 2.76906 1.89353 2.80823 1.86703 2.76538 2.63622 2.66712 2.56503 2.56950 2.52863 2.60350 2.92926 2.08414 2.92593 2.08967 2.93515 2.09255 2.90636 2.09018 2.09009 2.08774 2.73260 2.63237 2.06148 2.72297 2.66971 2.05481 2.06405 1.92156 1.91050 1.83733 1.92607 2.16185 2.22809 1.89064 1.98618 2.05677 1.92598 1.85762 1.89268 1.99534 1.86162 1.92914 1.83101 1.93767 1.95589 1.84161 1.96226 1.93023 1.89092 1.97367 1.92064 1.80213 1.94065 1.93279 1.86201 1.86250 1.89041 1.98891 1.90996 1.94521 1.86265 1.92811 1.93056 1.89699 1.93184 1.91300 2.21146 1.87756 2.19410 1.91898 2.07921 2.28493 1.87292 1.98001 2.43024 1.86462 2.20365 2.21490 2.05612 2.08047 2.14660 2.20270 2.04917 2.03131 2.10890 -0.06529 -2.14111 -0.24683 -2.37927 1.80766 -3.03919 1.26290 -0.90512 -3.01662 -1.03008 1.14148 2.89937 -1.32452 0.79678 1.80960 -2.38057 -0.24283 -1.24517 0.84784 2.98559 0.07517 -3.07849 -3.13880 -0.00927 3.07496 -0.07748 0.00929 3.14004 3.13150 0.00408 -0.00313 3.13959 -3.13723 0.00343 -0.00044 3.14004 -1.69653 0.35130 2.45672 2.45581 -1.77954 0.32588 0.35527 2.40311 -1.77466 -2.69795 1.48801 -0.58520 1.61083 -0.48639 -2.55960 -0.51542 -2.61264 1.59733 -1.58729 0.46341 2.65432 0.45231 2.50302 -1.58926 2.53097 -1.70151 0.48940 2.76946 0.68983 -1.41196 0.71903 -1.36060 2.82079 -1.45311 2.75045 0.64866 0.00601 -3.13120 3.13569 -0.00152 -0.00536 3.13014 -3.13442 0.00108 -0.00040 -3.13585 3.13503 -0.00042 3.13815 -0.00249 0.00297 -3.13767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.006582 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 18 9 12 10 27 11 28 13 30 9 14 15 14 19 18 19 10 20 11 21 12 22 13 23 24 25 16 17 26 17 18 29 31 1.8289 1.4792 1.4849 1.4673 0.9901 1.4653 1.002 1.4861 0.988 1.4634 1.3951 1.4114 1.3573 1.3598 1.3381 1.3776 1.5501 1.1029 1.5484 1.1058 1.5532 1.1073 1.538 1.1061 1.106 1.1048 1.4461 1.393 1.0909 1.4409 1.4127 1.0874 1.0922 -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 = 0.0001|-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 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 10 11 13 9 9 14 14 18 2 2 2 6 6 10 3 3 3 9 9 11 4 4 4 10 10 12 2 2 2 11 11 13 5 5 5 12 12 24 6 6 7 6 6 17 14 14 17 15 15 16 1 1 8 7 7 8 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 30 14 15 15 19 19 6 10 20 10 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 24 25 24 25 25 7 16 16 17 26 26 17 18 18 16 29 29 8 16 16 8 31 31 110.1062 109.4721 105.2621 110.355 123.8644 127.6609 108.3247 113.797 117.8469 110.3465 106.4309 108.4309 114.3231 106.677 110.5368 104.9084 111.0259 112.0689 105.5169 112.4277 110.5858 108.3347 113.0817 110.0423 103.2637 111.1894 110.7443 106.6886 106.7127 108.3058 113.9578 109.4367 111.4505 106.7288 110.4738 110.6054 108.6938 110.6805 109.6078 126.7055 107.5752 125.7155 109.9522 119.1291 130.9153 107.3095 113.4427 139.2471 106.8357 126.2556 126.9077 117.804 119.2035 122.9924 126.2051 117.4014 116.3935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 12 9 9 9 27 27 27 28 28 28 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 2 2 2 6 6 6 20 20 20 3 3 3 9 9 9 21 21 21 4 4 4 10 10 10 22 22 22 2 2 2 11 11 11 23 23 23 6 6 7 7 6 6 26 26 14 14 18 18 14 14 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 6 10 20 11 13 23 9 11 21 10 12 22 12 24 25 2 10 20 2 10 20 7 16 7 16 17 26 17 26 6 16 8 31 1 16 7 31 3 11 21 3 11 21 3 11 21 4 12 22 4 12 22 4 12 22 2 13 23 2 13 23 2 13 23 5 24 25 5 24 25 5 24 25 17 18 17 18 16 29 16 29 15 29 15 29 1 8 1 120.7618 -3.8041 -122.7378 -14.0661 -136.2495 103.6505 -174.147 72.342 -51.8736 -172.8141 -58.9881 65.4353 166.1874 -75.8134 45.7249 103.6564 -136.4305 -13.9308 -71.3614 48.5517 171.0513 4.3201 -176.3563 -179.833 -0.5094 176.1575 -4.4483 0.5141 179.9084 179.4284 0.2226 -0.1642 179.8815 -179.7401 0.1901 -0.0323 179.9224 -97.1857 20.1531 140.7744 140.734 -101.9272 18.6941 20.3608 137.6995 -101.6791 -154.5611 85.2771 -33.5176 92.3118 -27.85 -146.6447 -29.507 -149.6689 91.5364 -90.9988 26.5004 152.0323 25.8583 143.3575 -91.1105 144.9614 -97.5394 27.9925 158.691 39.5292 -80.8947 41.2057 -77.956 161.6201 -83.2539 157.5843 37.1604 0.3263 -179.4193 179.6584 -0.0872 -0.3006 179.3614 -179.6004 0.0616 -0.0161 -179.6753 179.6263 -0.0328 179.7959 -0.1334 0.1679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.58839999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,1,8,7,6,5,4,3,2/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:31ClOOOONN2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.986242 0.000000 8.437210 3.138248 0.000000 7.817715 3.395412 3.495454 0.000000 8.545430 3.620598 5.251247 2.640019 0.000000 5.001289 2.363170 3.579488 3.608643 4.787509 0.000000 4.534351 3.795698 4.992556 6.058590 6.947076 2.497189 0.000000 2.636056 5.843773 7.214094 7.635675 8.414810 4.127384 2.441908 0.000000 6.431913 1.434844 2.362832 3.290356 4.451497 1.475379 3.108050 5.238852 0.000000 7.383277 2.406567 1.425774 2.353328 4.235244 2.497304 4.470319 6.483527 1.553990 0.000000 8.102320 2.420361 2.440494 1.427839 2.858160 3.335749 5.525593 7.448263 2.463753 1.552089 0.000000 7.849951 1.452069 3.297152 2.489172 2.356947 3.249823 5.144932 7.059535 2.389596 2.473107 1.550950 0.000000 7.479569 2.395262 4.696324 2.769283 1.445683 3.647972 5.610448 7.112476 3.370661 3.615800 2.602368 1.534317 0.000000 4.013972 3.308535 4.643848 4.989770 5.969674 1.400618 1.372804 2.744449 2.552647 3.777053 4.709167 4.442809 4.713815 0.000000 4.669241 3.201496 4.373648 3.180752 4.406305 1.427395 3.625419 4.599891 2.597414 3.040483 3.494601 3.585798 3.507387 2.281844 0.000000 2.704489 4.376731 5.780544 5.425189 6.343653 2.300311 2.489403 2.407018 3.729483 4.726560 5.500270 5.286846 5.193307 1.448053 2.272088 0.000000 3.356536 4.300373 5.614799 4.464272 5.460888 2.297430 3.642257 3.816482 3.723214 4.350873 4.868167 4.832648 4.533728 2.321146 1.377815 1.437000 0.000000 1.714916 5.545426 6.972521 6.830881 7.641652 3.594144 2.819932 1.347664 4.935578 6.029922 6.869617 6.571730 6.443615 2.412842 3.670882 1.405776 2.648884 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97464 1.00936 1.09575 0.89708 1.79794 1.78952 1.80125 0.22716 0.22781 0.22732 0.86846 0.76113 0.90554 0.82917 0.64629 0.92533 1.13234 0.85936 0.94477 0.89820 1.03099 1.28071 1.12625 0.20641 0.41837 0.33041 1.13228 0.85949 0.94134 0.91099 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0.21438 1.17426 0.81397 0.75194 0.37098 0.90539 0.89043 0.84822 -0.18823 -0.03201 0.14416 1.17427 0.81410 0.74204 0.57267 0.88337 0.93436 0.83931 0.04903 0.19737 0.21645 1.17432 0.81399 0.75193 0.65604 0.90233 0.84292 0.84062 0.16560 0.02039 0.20888 1.17447 0.81424 0.78154 0.48150 0.85636 0.88654 0.81010 0.18877 0.17491 0.19765 0.49689 0.19929 0.50997 0.22095 0.51389 0.22858 0.51371 0.23729 0.51559 0.23321 0.51639 0.24835 0.50538 0.15498 0.48901 0.15616 0.46199 0.15448 0.51598 0.20703 0.48861 0.13899 0.50978 0.24288 6.5450 -2.4196 -1.8629 7.2223 -122.1666 -109.7820 -114.0901 -10.1279 3.3450 -8.5272 -6.8204 5.5642 1.2562 -10.1279 3.3450 -8.5272 170.2278 11.1487 -18.1721 44.5411 13.3535 -10.5351 29.1698 31.7106 -13.0684 -36.2118 -6075.6394 -1462.8796 -661.9841 -552.9424 339.0212 -491.0804 -16.6752 232.2181 -44.7781 -1032.5367 -1029.5253 -298.7437 -42.0774 66.7381 -106.8319 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 0 0 273.58839999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,1,8,7,6,5,4,3,2/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:31ClOOOONN2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177028 0.000000 8.502810 3.167153 0.000000 7.889352 3.229655 3.698877 0.000000 9.574597 3.680314 5.111041 2.685392 0.000000 5.093935 2.415561 3.622045 3.516336 5.227593 0.000000 4.635569 3.873334 4.759005 5.911209 7.359305 2.460078 0.000000 2.723707 5.938703 7.031077 7.548045 9.115523 4.104819 2.441299 0.000000 6.505394 1.479246 2.392966 3.195168 4.596619 1.463373 3.025662 5.177778 0.000000 7.499507 2.426563 1.467337 2.443797 4.265881 2.532375 4.321270 6.394400 1.550112 0.000000 8.300290 2.437638 2.486139 1.465341 2.782470 3.378795 5.468624 7.462652 2.466681 1.548378 0.000000 8.344257 1.484882 3.119499 2.518806 2.426868 3.467922 5.261173 7.319736 2.429649 2.431792 1.553241 0.000000 8.595559 2.425625 4.625709 2.824213 1.486127 4.236777 6.147457 7.924580 3.603867 3.749900 2.591893 1.537961 0.000000 4.103860 3.408013 4.570190 4.898477 6.521037 1.395053 1.357310 2.724322 2.522456 3.741382 4.738639 4.684582 5.410476 0.000000 4.782837 3.201122 4.505916 3.128257 5.033734 1.411359 3.594135 4.601156 2.580153 3.152843 3.592651 3.898246 4.273272 2.275120 0.000000 2.803937 4.461441 5.764751 5.366597 7.090447 2.292534 2.495019 2.417625 3.705135 4.740909 5.574025 5.621899 6.076079 1.446101 2.275812 0.000000 3.459351 4.348823 5.714259 4.438139 6.261624 2.296537 3.640425 3.834997 3.717022 4.445869 4.985519 5.210783 5.458054 2.325381 1.392985 1.440917 0.000000 1.828940 5.633982 6.881682 6.777484 8.441051 3.577388 2.807181 1.338091 4.890207 6.002607 6.930172 6.900640 7.356579 2.390068 3.685338 1.412708 2.675077 0.000000 4.009705 5.151680 6.064712 7.130187 8.595777 3.617795 1.359798 1.377629 4.369318 5.639278 6.791322 6.570011 7.354565 2.276133 4.507385 2.751058 4.150703 2.326045 0.000000 6.673934 2.106199 2.385023 4.236704 5.511750 2.069805 2.542887 4.925023 1.102871 2.195141 3.331687 3.175698 4.452142 2.573292 3.417269 3.967047 4.338604 4.926063 3.889123 0.000000 7.150119 3.319483 2.143636 2.500232 4.844269 2.621065 4.494746 6.301061 2.221170 1.105807 2.196439 3.364402 4.492122 3.760987 2.926725 4.529867 4.109174 5.790563 5.707845 2.846619 0.000000 9.353310 3.336627 2.590376 2.117924 2.954081 4.414469 6.387198 8.462183 3.385013 2.205252 1.107335 2.203896 3.167700 5.748247 4.648020 6.625973 6.036119 7.971137 7.727757 4.080115 2.767411 0.000000 9.240144 2.111866 3.098942 3.408480 2.891209 4.292585 5.768408 7.981793 3.033168 2.933059 2.186170 1.106073 2.198384 5.410647 4.909548 6.489556 6.212662 7.705194 7.090970 3.479102 3.976383 2.367521 0.000000 7.700747 2.490319 5.026587 2.797119 2.140508 3.773540 5.756213 7.273733 3.533990 3.913737 2.976274 2.163113 1.106040 4.872276 3.570064 5.325554 4.616394 6.593191 6.867365 4.469764 4.484787 3.787708 3.070428 0.000000 9.155204 2.858718 5.267252 3.921504 2.141200 4.945156 6.560673 8.350517 4.246912 4.581901 3.523526 2.187685 1.104779 5.977304 5.122014 6.699106 6.219726 7.887533 7.723070 4.928990 5.430410 3.984790 2.423467 1.806646 0.000000 5.722279 3.248324 4.426268 2.192858 4.229919 2.163547 4.558538 5.692034 2.845093 2.967083 2.996183 3.511767 3.735468 3.294684 1.090900 3.351127 2.262958 4.752367 5.558341 3.861234 2.714740 3.994718 4.577533 3.078161 4.710703 0.000000 9.186065 4.017865 0.990083 3.874342 5.364520 4.393386 5.632220 7.829800 3.274184 2.025317 2.770914 3.701714 5.139039 5.385478 5.106048 6.491848 6.328519 7.630130 6.908067 3.349476 2.374249 2.524060 3.625364 5.604322 5.835428 4.889092 0.000000 8.545031 3.630610 4.426781 1.002038 1.895209 4.303393 6.687960 8.301738 3.939452 3.290219 1.980993 2.649412 2.463185 5.672937 3.845185 6.092339 5.096831 7.500815 7.902972 4.982158 3.477474 2.372086 3.468120 2.538693 3.525410 2.858536 4.568747 0.000000 3.351277 5.264448 6.640075 4.913163 6.708693 3.345693 4.659026 4.460296 4.723258 5.311113 5.697646 5.991591 6.047350 3.381443 2.216813 2.267240 1.087353 3.164514 5.012340 5.404773 4.873360 6.717200 7.042399 5.119455 6.831536 2.751010 7.181934 5.474291 0.000000 10.073813 4.441971 6.089006 3.523188 0.988000 5.997842 8.103389 9.752009 5.463219 5.232173 3.764153 3.292613 2.050894 7.241266 5.703737 7.715039 6.836413 9.037876 9.293841 6.378054 5.786842 3.913753 3.690319 2.524838 2.347796 4.894526 6.345505 2.635308 7.188092 0.000000 4.827423 5.806279 6.545094 8.010104 9.378126 4.536433 2.099794 2.104440 5.071045 6.330627 7.532049 7.237986 8.094851 3.271092 5.537707 3.842760 5.241186 3.295968 1.092250 4.402127 6.472715 8.409232 7.631112 7.691343 8.375912 6.565046 7.391349 8.782161 6.101602 10.086262 0.000000 0.7252877 0.1730074 0.1567662 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8860 LenP2D= 28953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.29D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1350.06207940058 -1350.05886517629 0.003214224292 -1350.30890669092 -0.250041514631 -1350.31618015784 -0.007273466921 -1350.34208808316 -0.025907925321 -1350.34401831542 -0.001930232258 -1350.34413441207 -0.000116096657 -1350.34417604089 -0.000041628816 -1350.34417896941 -0.000002928522 -1350.34412226527 0.000056704141 -1350.34412288909 -0.000000623818 -1350.34412264089 0.000000248197 -1350.34412300520 -0.000000364312 -1350.34412301153 -0.000000006321 -1350.34412301195 -0.000000000423 -1350.34412301215 -0.000000000200 -1350.34412301215 -0.000000000002 -1350.34412301 17 1.345716159359e+03 -6.388401423628e+03 2.086015656639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57499370e+00 -9.51958434e-01 -7.32922549e-01 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 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025676549 -0.038564030 -0.008905354 -0.002646130 0.008590948 0.018183602 0.001967439 0.027838464 -0.002865430 0.003098029 -0.027622190 -0.017338125 0.020930179 -0.008016850 -0.008432349 -0.014186641 -0.001331063 -0.002212782 0.014756849 -0.001959432 -0.005304281 -0.000135925 0.005705729 0.002616684 -0.013633477 -0.001481750 -0.002154329 -0.000944159 0.003439610 0.008266435 0.001619396 -0.001271719 -0.002834955 0.006525523 0.004896761 0.013949590 -0.002197364 0.001629719 -0.000030692 -0.008301295 0.002687924 0.001616956 0.003851561 0.013137958 0.002754542 0.010681324 0.006566551 -0.000128597 -0.009879322 -0.000841935 0.003593727 0.017652340 0.037637865 0.011095507 -0.007518568 -0.004740923 0.000380195 -0.000575009 -0.012642980 -0.012567065 0.001644990 -0.004242544 0.006580178 -0.004639273 0.004387099 0.003592627 0.001948471 -0.008012722 -0.005137496 -0.003748193 0.004783648 0.002044440 -0.003094061 0.004042771 0.001559757 0.003626128 0.001146925 -0.002722145 0.003041718 0.002326492 -0.003195205 -0.003690399 0.003684393 0.003481153 0.001344442 -0.009232317 -0.004514483 0.004334222 -0.007856872 0.001980309 0.003843751 -0.004685530 -0.003352414 0.038564030 0.010118083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.36310132057 -1350.36313445348 -0.000033132906 -1350.36313375376 0.000000699722 -1350.36313485761 -0.000001103854 -1350.36313492562 -0.000000068012 -1350.36313495024 -0.000000024621 -1350.36313495210 -0.000000001860 -1350.36313495221 -0.000000000103 -1350.36313495225 -0.000000000046 -1350.36313495 9 1.345167902906e+03 -6.335274154357e+03 2.059842386984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O O O O V V V V V V V V V 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74385 1.22400 0.97493 1.00983 1.09409 0.90887 1.79522 1.79116 1.80079 0.22790 0.22830 0.22780 0.82728 0.77427 0.89456 0.81826 0.74062 0.94239 1.13243 0.85929 0.94868 0.91891 0.96195 1.30487 1.13374 0.19148 0.44697 0.36292 1.13236 0.85943 0.94596 0.92377 1.25920 1.01266 1.16376 0.45676 0.31171 0.37740 1.13231 0.85950 0.93873 0.92336 1.19064 1.00368 1.25502 0.41705 0.26757 0.49039 1.13232 0.85959 0.93793 0.91677 1.11075 1.16764 1.16519 0.35894 0.39807 0.45437 1.15919 0.83099 0.82941 0.69897 0.97790 1.01520 1.10026 0.07958 0.13960 0.33048 1.15974 0.83033 0.88699 0.74213 0.99963 1.04553 0.88942 0.02856 0.21765 0.22791 1.15972 0.83037 0.88648 0.72172 1.14297 0.90683 0.89045 0.26465 -0.06655 0.21070 1.17446 0.81398 0.75177 0.58539 0.82066 0.90245 0.80845 -0.00427 0.15926 0.07135 1.17444 0.81400 0.74344 0.59517 0.88162 0.72545 0.94532 0.05866 -0.00068 0.23738 1.17446 0.81402 0.74583 0.56639 0.92611 0.76521 0.85596 0.18596 0.06075 0.08183 1.17447 0.81399 0.75027 0.53208 0.74227 0.92388 0.87886 0.00329 0.10547 0.06996 1.17444 0.81416 0.74881 0.62819 0.80571 0.89648 0.87461 0.13506 0.15157 0.16967 1.17430 0.81407 0.76983 0.25711 0.84670 0.89847 0.84126 0.03670 0.08957 0.15017 1.17442 0.81412 0.76905 0.48166 0.98653 0.79013 0.80200 0.10662 0.05960 0.19970 1.17428 0.81397 0.75303 0.38520 0.90316 0.88757 0.84698 -0.23145 -0.02706 0.14723 1.17429 0.81414 0.74166 0.57872 0.87986 0.92074 0.84056 0.04254 0.18123 0.22133 1.17443 0.81402 0.74538 0.70135 0.87152 0.82843 0.82573 0.13556 0.05336 0.19969 1.17445 0.81423 0.78193 0.47559 0.84940 0.89588 0.81411 0.18876 0.17204 0.19835 0.50566 0.19551 0.51177 0.22096 0.51435 0.23872 0.51589 0.24394 0.51040 0.24521 0.51574 0.24957 0.50119 0.16852 0.48669 0.16457 0.46312 0.15011 0.50950 0.22029 0.48254 0.14120 0.51416 0.23319 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 30 31 Cl O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H -0.024119 -0.261221 -0.442999 -0.478244 -0.501570 -0.161590 -0.027871 0.052657 -0.083502 -0.174787 -0.176522 0.005455 -0.398712 0.121829 -0.183835 0.347090 -0.395056 -0.349472 -0.364744 0.298825 0.267261 0.246929 0.240169 0.244396 0.234698 0.330288 0.348747 0.386778 0.270215 0.376254 0.252653 0.00000 3.39007153e+00 -5.82305610e-01 -4.45595624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6167 -1.4801 -1.1326 8.8159 -115.2517 -110.8205 -115.2447 -10.2907 4.6179 -7.7484 -1.4794 2.9518 -1.4724 -10.2907 4.6179 -7.7484 297.9111 24.0918 4.3023 62.9280 3.5977 18.0529 41.0003 27.8252 -8.0136 -39.0757 -6713.9842 -1332.4143 -630.6148 -621.6024 277.1591 -383.3905 -66.9025 99.5255 -87.1445 -1086.1616 -1118.6052 -281.1107 -113.4368 12.5496 -88.4685 0 -1350.363135 5.886E-9 2.861E-5 -1.0998799,2.194585,-1.0947052,-7.6508641,3.4333173,-5.7607209 C01 [X(C11H12Cl1N3O4)] 3.3900715 -0.5823056 -0.4455956 @ 0.000020256 0.000014508 0.000015973 0.000014912 -0.000001141 0.000000865 -0.000000501 0.000049048 0.000033000 0.000013042 0.000019873 -0.000010681 -0.000035160 0.000003437 0.000014975 -0.000059009 0.000033350 -0.000012081 -0.000075698 0.000017248 0.000026921 -0.000052073 -0.000028795 0.000008559 0.000057411 -0.000015824 0.000001879 -0.000002857 -0.000038427 0.000016635 -0.000029843 -0.000012018 -0.000034929 -0.000019410 0.000045805 -0.000007367 0.000045862 -0.000034544 -0.000005202 0.000027942 -0.000087753 -0.000016841 0.000016931 -0.000024271 0.000026492 0.000041528 0.000074826 0.000020721 -0.000000131 -0.000020937 -0.000006317 -0.000036481 -0.000044141 -0.000019593 0.000114788 0.000044082 0.000017220 -0.000022138 -0.000002904 -0.000011112 -0.000004174 0.000008293 -0.000004929 -0.000001270 0.000005284 0.000003690 0.000001381 -0.000002089 -0.000011369 0.000009538 0.000007604 -0.000008975 -0.000003244 -0.000009980 0.000000970 -0.000005442 0.000003721 -0.000006528 -0.000003645 -0.000010073 -0.000023222 -0.000003521 -0.000005236 -0.000008861 -0.000006530 0.000000176 -0.000005556 0.000012463 0.000022152 0.000000626 -0.000014929 -0.000011273 0.000005040 273.58839999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,1,8,7,6,5,4,3,2/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:31ClOOOONN2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000265294 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12ClN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.58839999999987 0 1 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,1,8,7,6,5,4,3,2/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:31ClOOOONN2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5573.inp" -scrdir="/scratch/" chk=000265294-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 000265294 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 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 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| 0.000235 0.000069 0.063348 0.020382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.9007144970 222 516 222 74 74 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 31 31 31 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 0 0 273.58839999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,1,8,7,6,5,4,3,2/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:31ClOOOONN2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177029 0.000000 8.502810 3.167153 0.000000 7.889353 3.229655 3.698876 0.000000 9.574597 3.680314 5.111041 2.685392 0.000000 5.093935 2.415561 3.622045 3.516336 5.227592 0.000000 4.635569 3.873334 4.759006 5.911209 7.359305 2.460078 0.000000 2.723707 5.938704 7.031077 7.548045 9.115523 4.104820 2.441299 0.000000 6.505394 1.479247 2.392966 3.195168 4.596620 1.463372 3.025662 5.177778 0.000000 7.499507 2.426563 1.467337 2.443797 4.265881 2.532375 4.321270 6.394401 1.550112 0.000000 8.300290 2.437638 2.486139 1.465340 2.782470 3.378795 5.468624 7.462652 2.466682 1.548379 0.000000 8.344257 1.484881 3.119499 2.518805 2.426868 3.467921 5.261173 7.319736 2.429649 2.431793 1.553242 0.000000 8.595560 2.425624 4.625708 2.824213 1.486127 4.236777 6.147457 7.924580 3.603867 3.749900 2.591893 1.537961 0.000000 4.103861 3.408013 4.570190 4.898476 6.521036 1.395053 1.357310 2.724323 2.522455 3.741382 4.738639 4.684582 5.410476 0.000000 4.782837 3.201123 4.505916 3.128257 5.033733 1.411359 3.594135 4.601157 2.580153 3.152844 3.592651 3.898246 4.273272 2.275120 0.000000 2.803938 4.461442 5.764751 5.366597 7.090447 2.292535 2.495018 2.417624 3.705134 4.740909 5.574025 5.621899 6.076080 1.446101 2.275812 0.000000 3.459351 4.348824 5.714259 4.438140 6.261625 2.296539 3.640425 3.834997 3.717022 4.445870 4.985519 5.210783 5.458055 2.325381 1.392986 1.440918 0.000000 1.828940 5.633983 6.881682 6.777485 8.441051 3.577389 2.807181 1.338091 4.890207 6.002607 6.930172 6.900640 7.356579 2.390068 3.685339 1.412707 2.675077 0.000000 4.009705 5.151681 6.064713 7.130187 8.595777 3.617795 1.359798 1.377629 4.369318 5.639279 6.791322 6.570011 7.354565 2.276134 4.507385 2.751057 4.150703 2.326045 0.000000 6.673935 2.106199 2.385023 4.236704 5.511750 2.069805 2.542887 4.925023 1.102872 2.195141 3.331688 3.175698 4.452142 2.573292 3.417269 3.967046 4.338604 4.926063 3.889123 0.000000 7.150119 3.319483 2.143635 2.500231 4.844269 2.621065 4.494747 6.301061 2.221169 1.105807 2.196438 3.364402 4.492122 3.760986 2.926725 4.529867 4.109174 5.790563 5.707845 2.846619 0.000000 9.353310 3.336627 2.590376 2.117923 2.954082 4.414468 6.387198 8.462183 3.385013 2.205252 1.107334 2.203896 3.167700 5.748246 4.648019 6.625973 6.036119 7.971137 7.727757 4.080115 2.767410 0.000000 9.240145 2.111866 3.098942 3.408479 2.891209 4.292585 5.768408 7.981793 3.033169 2.933059 2.186170 1.106073 2.198384 5.410647 4.909548 6.489557 6.212663 7.705195 7.090970 3.479102 3.976383 2.367521 0.000000 7.700748 2.490318 5.026587 2.797119 2.140507 3.773540 5.756213 7.273733 3.533990 3.913737 2.976274 2.163112 1.106040 4.872276 3.570064 5.325554 4.616395 6.593191 6.867365 4.469764 4.484786 3.787708 3.070428 0.000000 9.155203 2.858718 5.267252 3.921504 2.141200 4.945156 6.560673 8.350517 4.246912 4.581901 3.523526 2.187685 1.104779 5.977304 5.122014 6.699106 6.219727 7.887533 7.723070 4.928990 5.430410 3.984791 2.423468 1.806646 0.000000 5.722279 3.248325 4.426268 2.192858 4.229918 2.163547 4.558538 5.692034 2.845093 2.967084 2.996183 3.511767 3.735469 3.294683 1.090900 3.351128 2.262959 4.752367 5.558342 3.861235 2.714740 3.994718 4.577533 3.078161 4.710702 0.000000 9.186066 4.017865 0.990083 3.874342 5.364521 4.393387 5.632221 7.829801 3.274185 2.025317 2.770914 3.701714 5.139039 5.385479 5.106049 6.491848 6.328520 7.630131 6.908068 3.349477 2.374250 2.524059 3.625364 5.604323 5.835429 4.889092 0.000000 8.545031 3.630610 4.426780 1.002038 1.895209 4.303393 6.687961 8.301738 3.939452 3.290219 1.980992 2.649411 2.463185 5.672936 3.845185 6.092340 5.096832 7.500815 7.902973 4.982158 3.477473 2.372085 3.468120 2.538694 3.525410 2.858536 4.568747 0.000000 3.351278 5.264448 6.640075 4.913163 6.708692 3.345694 4.659026 4.460297 4.723257 5.311113 5.697646 5.991591 6.047350 3.381443 2.216813 2.267241 1.087353 3.164515 5.012340 5.404773 4.873360 6.717200 7.042400 5.119455 6.831536 2.751010 7.181934 5.474291 0.000000 10.073814 4.441971 6.089006 3.523188 0.988000 5.997842 8.103389 9.752010 5.463219 5.232173 3.764153 3.292614 2.050895 7.241266 5.703737 7.715039 6.836414 9.037876 9.293841 6.378054 5.786841 3.913754 3.690320 2.524839 2.347797 4.894526 6.345505 2.635308 7.188092 0.000000 4.827424 5.806280 6.545094 8.010104 9.378126 4.536433 2.099794 2.104439 5.071045 6.330627 7.532049 7.237986 8.094850 3.271092 5.537707 3.842759 5.241186 3.295968 1.092250 4.402127 6.472715 8.409232 7.631113 7.691342 8.375912 6.565046 7.391349 8.782160 6.101602 10.086262 0.000000 C11H12ClN3O4 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 0 0 273.58839999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,18,14,9,1,8,7,6,5,4,3,2/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,14.2/rA:31ClOOOONN2N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7252877 0.1730074 0.1567662 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= 10153 NPrTT= 51794 LenC2= 8860 LenP2D= 28953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.29D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1350.10187794306 -1350.07955350486 0.022324438204 -1350.32618764078 -0.246634135925 -1350.33209481484 -0.005907174061 -1350.36114475653 -0.029049941689 -1350.36301140031 -0.001866643781 -1350.36311897267 -0.000107572363 -1350.36314737898 -0.000028406304 -1350.36315306521 -0.000005686233 -1350.36313627876 0.000016786455 -1350.36313669021 -0.000000411456 -1350.36313661600 0.000000074212 -1350.36313698881 -0.000000372814 -1350.36313701181 -0.000000022992 -1350.36313701343 -0.000000001621 -1350.36313701356 -0.000000000130 -1350.36313701359 -0.000000000031 -1350.36313701 17 1.345167900010e+03 -6.335274071399e+03 2.059842319879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921887. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 4.25D+02 1.32D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 1.74D+02 2.39D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 9.51D-01 1.54D-01. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 1.96D-03 6.98D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 5.32D-07 8.02D-05. 13 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 4.19D-11 5.39D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 4.42D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 468 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.374 -0.025 157.858 -6.283 15.650 103.147 391.312 1.864 315.852 -23.441 58.325 174.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2196.900S Mon Mar 5 09:10:22 2018 -100.70027 -18.80718 -18.78881 -18.78297 -18.77504 -14.06786 -14.01821 -14.01372 -10.00576 -10.00386 -9.98532 -9.98351 -9.97760 -9.97606 -9.97452 -9.97093 -9.94690 -9.93673 -9.91598 -9.17918 -7.00478 -6.99172 -6.99063 -0.98266 -0.96754 -0.95257 -0.94236 -0.93538 -0.90319 -0.83545 -0.77165 -0.75669 -0.72326 -0.70546 -0.68903 -0.64264 -0.60385 -0.59037 -0.57836 -0.55483 -0.52869 -0.52086 -0.49222 -0.48948 -0.47453 -0.46710 -0.45356 -0.44707 -0.43294 -0.42841 -0.41278 -0.40554 -0.39497 -0.39022 -0.37938 -0.37554 -0.37127 -0.35301 -0.35160 -0.33433 -0.32029 -0.31629 -0.30881 -0.29321 -0.26678 -0.26381 -0.26132 -0.25698 -0.25266 -0.24490 -0.24036 -0.22854 -0.21527 -0.21110 -0.07990 -0.05216 -0.01709 -0.01344 -0.00716 0.00928 0.04416 0.06108 0.07272 0.08771 0.08868 0.09996 0.10301 0.10962 0.11939 0.12326 0.12651 0.13026 0.13060 0.14066 0.14894 0.15303 0.16750 0.17452 0.17859 0.18520 0.19344 0.21041 0.21234 0.22640 0.23671 0.24768 0.25122 0.26049 0.26651 0.27842 0.28735 0.28946 0.29698 0.30497 0.31035 0.31875 0.32342 0.32835 0.33516 0.34481 0.34790 0.36030 0.36665 0.36830 0.37809 0.38906 0.39818 0.40681 0.41091 0.41465 0.41951 0.43706 0.44566 0.46037 0.46568 0.47513 0.49494 0.51140 0.52416 0.54102 0.56707 0.57342 0.58929 0.60904 0.61640 0.61949 0.63016 0.63358 0.64150 0.65759 0.68870 0.69383 0.70273 0.71203 0.71844 0.74189 0.75052 0.76259 0.78197 0.79682 0.81035 0.83251 0.83606 0.85945 0.86290 0.88394 0.89550 0.90354 0.91343 0.93053 0.95584 0.96103 0.98213 0.99528 1.00970 1.03298 1.03684 1.05985 1.06388 1.08895 1.11971 1.12241 1.13322 1.14828 1.17669 1.18216 1.22539 1.28780 1.29297 1.32295 1.34299 1.40022 1.42705 1.47552 1.52381 1.62606 1.72598 1.77222 1.80263 5.88092 5.90901 5.91982 8.83442 22.32162 22.40689 22.46886 22.48232 22.49918 22.55921 22.56468 22.59167 22.62002 22.65346 22.73596 31.47669 31.50857 31.53965 41.42943 41.50424 41.52183 41.55092 217.73817 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 30 31 Cl O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H -0.024131 -0.261206 -0.443024 -0.478181 -0.501561 -0.161571 -0.027747 0.052704 -0.083506 -0.174561 -0.176725 0.005412 -0.398706 0.121739 -0.183957 0.347269 -0.395152 -0.349504 -0.364850 0.298754 0.267215 0.246952 0.240176 0.244387 0.234699 0.330424 0.348741 0.386784 0.270234 0.376249 0.252644 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 18 19 Cl O O O O N N N C C C C C C C C C C C -0.024131 -0.261206 -0.094283 -0.091397 -0.125312 -0.161571 -0.027747 0.052704 0.215248 0.092654 0.070228 0.245588 0.080380 0.121739 0.146467 0.347269 -0.124919 -0.349504 -0.112207 0.00000 3.31674589e+00 -9.88435686e-01 -2.30432351e-01 2.24374435e+02 -2.50130845e-02 1.57858268e+02 -6.28294888e+00 1.56498029e+01 1.03147282e+02 -13.0816 -0.0024 -0.0015 -0.0014 3.3915 7.2123 17.7365 37.2893 54.4933 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 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|A|A|A|A|A|A 15.1638 36.9998 54.4444 83.6527 106.4509 122.7555 139.7845 182.8644 201.6567 223.7886 229.6538 251.7238 268.2630 285.1242 304.6882 322.3421 350.9731 372.0526 380.4943 429.5406 457.3639 530.3354 543.5758 566.3034 602.2570 608.9326 633.2488 643.7720 700.3330 722.1406 728.6390 763.7999 770.1008 812.1964 814.1351 818.6573 875.7292 898.4762 905.0990 926.8635 935.6900 944.3553 962.5239 991.0807 1011.7491 1018.9920 1048.8112 1071.5047 1098.9886 1118.9391 1130.0126 1174.6804 1177.9163 1183.9743 1193.7822 1223.5055 1235.4796 1256.8120 1273.3726 1283.7535 1296.0161 1301.2247 1306.5011 1339.6600 1344.3324 1359.1611 1377.8755 1394.8411 1405.2367 1414.0587 1426.4265 1474.6277 1482.8390 1520.2142 1575.2526 3000.9961 3001.5325 3022.2995 3030.8307 3072.3118 3073.4204 3186.4880 3189.7481 3239.4857 3372.5830 3573.4389 3601.2281 5.3748 5.8907 9.4506 4.1813 7.1279 4.5189 6.7183 8.6455 6.7103 6.1723 5.4816 5.9481 5.4465 1.6451 2.6010 1.2700 3.5547 15.0819 4.2500 4.6384 6.0072 5.9614 5.2735 4.1483 8.9096 4.6886 7.5215 6.8089 1.8930 1.9602 3.2341 2.2109 6.2527 2.2177 5.0891 5.3160 4.6519 6.9592 1.4285 2.6212 1.4056 3.3982 3.4413 3.4469 2.4599 4.2845 1.9836 2.5488 1.9479 5.1358 2.0878 1.3289 1.5237 1.5061 1.5045 1.2275 2.0856 1.2994 1.2790 1.5553 3.0352 2.0115 1.3664 1.4863 2.4892 1.5302 1.5825 2.5875 1.5950 1.5385 3.3567 1.0770 5.3880 5.5248 9.9456 1.0833 1.0581 1.0875 1.0874 1.0972 1.0985 1.0928 1.0985 1.1021 1.0651 1.0665 1.0670 0.0007 0.0048 0.0165 0.0172 0.0476 0.0401 0.0773 0.1703 0.1608 0.1821 0.1703 0.2221 0.2309 0.0788 0.1423 0.0777 0.2580 1.2300 0.3625 0.5042 0.7404 0.9879 0.9181 0.7838 1.9040 1.0243 1.7771 1.6626 0.5470 0.6023 1.0117 0.7599 2.1848 0.8619 1.9874 2.0991 2.1019 3.3100 0.6895 1.3267 0.7251 1.7855 1.8785 1.9948 1.4836 2.6212 1.2856 1.7242 1.3861 3.7885 1.5707 1.0804 1.2456 1.2439 1.2633 1.0826 1.8756 1.2093 1.2219 1.5101 3.0037 2.0067 1.3742 1.5716 2.6505 1.6655 1.7701 2.9661 1.8557 1.8125 4.0241 1.3798 6.9802 7.5227 14.5406 5.7479 5.6164 5.8526 5.8852 6.1020 6.1137 6.5377 6.5850 6.8143 7.1379 8.0240 8.1527 2.5728 0.2380 1.4327 4.8651 0.0482 2.9253 6.8724 1.6195 9.6085 6.3569 11.6501 2.3552 6.7674 89.8159 61.4823 132.8685 26.8291 12.8099 13.6782 1.2241 15.5071 17.3690 0.6079 6.1430 2.2226 3.1245 2.8292 1.5798 44.9709 69.1448 43.7408 61.2752 118.4866 36.1500 71.1714 3.8476 38.8271 58.1615 14.7447 35.6016 9.2018 9.0912 122.0740 82.6179 38.5061 181.3754 12.4196 5.0120 25.5580 4.7701 42.9615 11.9754 50.5560 60.3400 28.0380 11.5835 147.6697 13.1643 24.2876 4.8616 19.8072 45.0751 7.6084 1.8578 137.5616 23.4132 5.6612 69.5293 4.6401 52.3161 102.3197 9.0762 109.7399 33.0751 55.7861 8.4001 39.8640 63.3324 17.2120 25.0338 30.2968 10.3324 71.1209 0.8139 167.9168 11.6918 13.4140 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.08 -0.09 0.01 -0.17 0.01 -0.08 -0.04 0.02 -0.03 -0.05 0.06 0.23 0.15 -0.09 -0.03 -0.06 0.07 -0.01 -0.02 0.03 -0.03 0.05 -0.04 -0.01 -0.09 0.06 -0.05 -0.06 0.02 -0.01 -0.03 -0.01 0.06 0.03 -0.02 0.29 0.11 0.03 -0.02 -0.02 0.03 -0.05 -0.06 0.07 -0.05 0.00 0.01 -0.06 -0.02 0.03 -0.05 0.04 -0.03 -0.01 0.02 -0.01 0.01 -0.09 0.10 -0.07 -0.06 0.04 -0.03 -0.03 -0.07 -0.04 0.16 -0.10 0.34 0.03 0.22 0.44 0.21 -0.02 -0.05 -0.08 0.10 -0.13 -0.02 -0.01 0.02 -0.02 0.02 -0.08 -0.01 0.02 0.35 0.20 -0.10 0.01 0.03 -0.02 -0.02 0.03 -0.03 -0.05 0.02 -0.06 0.03 -0.07 -0.13 0.02 -0.07 0.09 0.01 0.07 0.15 -0.01 0.01 -0.11 0.04 -0.07 0.15 0.03 -0.06 0.20 -0.01 0.00 -0.10 0.03 -0.06 -0.07 0.02 -0.04 0.02 -0.03 0.05 0.01 0.01 0.11 0.11 0.00 -0.01 -0.01 -0.04 0.06 -0.23 -0.01 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