Gaussian 09 GINC-KIMIK2030 CBGUSER 000194574 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,11,14,7,8,10,5,6,13,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:34OO1O1NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s1s2s9;s3s10;s13;s14;s5;s6;s7;s7;s8;s8;s9;s4;s10;s10;s11;s11;s11;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21321.inp" -scrdir="/scratch/" chk=000194574.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194574 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R34 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 14 15 15 15 12 31 12 13 6 9 23 7 8 11 16 7 10 17 18 19 9 20 21 12 22 13 24 25 26 27 28 14 15 29 30 32 33 34 1.3727 0.9963 1.2088 1.2096 1.4885 1.4935 1.0294 1.5393 1.5404 1.5308 1.1179 1.5399 1.552 1.1287 1.1098 1.1062 1.5376 1.1104 1.1058 1.5277 1.1259 1.5127 1.1073 1.1084 1.0966 1.0955 1.0957 1.5191 1.5242 1.112 1.1065 1.0977 1.0987 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 12 6 6 9 7 7 7 8 8 11 4 4 4 7 7 10 5 5 5 6 6 18 5 5 5 9 9 20 4 4 4 8 8 12 6 6 6 13 13 24 5 5 5 26 26 27 1 1 2 3 3 10 13 13 13 15 15 29 14 14 14 32 32 33 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 31 9 23 23 8 11 16 11 16 16 7 10 17 10 17 17 6 18 19 18 19 19 9 20 21 20 21 21 8 12 22 12 22 22 13 24 25 24 25 25 26 27 28 27 28 28 2 9 9 10 14 14 15 29 30 29 30 30 32 33 34 33 34 34 112.3939 114.0079 111.1927 110.2196 109.2231 110.8631 108.8826 110.5579 108.8835 108.3862 110.3324 112.8663 105.6238 111.6045 108.2829 107.8212 112.5926 109.5318 110.8598 108.4187 109.5925 105.577 110.3808 110.0511 111.2649 109.4971 109.9477 105.5852 110.1398 105.7352 112.9567 112.4426 109.3335 106.1843 112.127 110.2527 110.2788 110.2186 108.3306 105.4001 111.8442 111.5263 111.394 107.2257 107.1326 107.4634 119.8466 112.0363 128.0502 122.7202 121.5241 115.748 110.5335 108.9298 110.9929 109.7839 110.6609 105.8163 110.8382 111.4043 112.2045 107.0681 107.3995 107.6846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 31 31 9 9 9 23 23 23 6 6 6 23 23 23 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 7 7 7 17 17 17 5 5 5 20 20 20 21 21 21 4 4 8 8 22 22 6 6 24 24 25 25 3 3 3 10 10 10 13 13 13 29 29 29 30 30 30 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 9 7 10 17 7 10 17 8 12 22 8 12 22 6 18 19 6 18 19 6 18 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 5 18 19 5 18 19 5 18 19 13 24 25 13 24 25 13 24 25 4 12 22 4 12 22 4 12 22 1 2 1 2 1 2 3 14 3 14 3 14 15 29 30 15 29 30 32 33 34 32 33 34 32 33 34 -2.7544 179.985 -54.2667 71.3546 -171.0756 -179.6108 -53.9896 63.5803 57.293 179.0138 -65.2752 -176.8491 -55.1283 60.5828 -54.9409 65.7714 -178.1187 -177.0057 -56.2933 59.8165 63.8435 -175.4441 -59.3343 56.8414 -64.1305 179.1935 179.0896 58.1178 -58.5582 -61.9424 177.0857 60.4097 60.8854 -179.0429 -58.9764 -60.3966 59.6752 179.7417 -179.6656 -59.5938 60.4727 52.9864 -68.3622 176.8688 -73.3455 165.3059 50.5369 168.1314 46.7828 -67.9862 162.3033 -74.4879 41.4944 -72.7647 50.4442 166.4265 46.0337 169.2426 -74.7751 -57.8262 -175.4718 66.8499 63.4754 -54.1702 -171.8486 179.0513 61.4057 -56.2727 -132.4224 50.5952 -12.1968 170.8207 107.3315 -69.6509 -16.7549 164.2368 -139.9829 41.0087 105.1734 -73.835 100.0462 -20.6548 -136.7729 -80.9325 158.3665 42.2483 -177.4458 -58.334 62.491 -57.2553 61.8565 -177.3186 59.1809 178.2927 -60.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7625 LenP2D= 25262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.69D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00198 0.00236 0.00358 0.00450 0.00479 0.00509 0.00558 0.00765 0.00999 0.02103 0.02189 0.02651 0.02665 0.03697 0.03829 0.03959 0.04274 0.04413 0.04463 0.04535 0.04730 0.04807 0.05167 0.05190 0.05387 0.05461 0.05490 0.05545 0.05549 0.05676 0.05856 0.05979 0.06476 0.07747 0.08003 0.08339 0.08806 0.09041 0.09657 0.10478 0.12487 0.13181 0.14069 0.14465 0.15147 0.15460 0.15877 0.16001 0.16014 0.16016 0.16029 0.16171 0.17499 0.18131 0.19686 0.20916 0.22153 0.23032 0.24708 0.25073 0.26082 0.27060 0.27218 0.27634 0.27720 0.28625 0.29345 0.29591 0.30071 0.30452 0.30732 0.30933 0.31639 0.31824 0.32085 0.32345 0.32616 0.32632 0.32747 0.32857 0.32925 0.33006 0.33105 0.33253 0.33841 0.33961 0.34088 0.34154 0.34184 0.34859 0.42717 0.48558 0.50151 0.79972 1.01052 RFO step: Lambda=-2.57878347D-08. 1 2 3 0.00148967 0.00000151 0.00000000 0.00000108 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A58 A59 A60 A61 A62 A63 A64 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 D90 D91 D92 D93 D94 D95 2.64611 1.88149 2.36396 2.38423 2.78334 2.76479 1.93651 2.93094 2.92879 2.91693 2.10365 2.93289 2.95155 2.08906 2.09239 2.09058 2.93238 2.09227 2.08762 2.87719 2.12683 2.89543 2.09409 2.10217 2.09158 2.09045 2.09017 2.88971 2.93913 2.08724 2.09120 2.08638 2.08592 2.08962 1.90190 2.03854 2.04251 1.99908 1.92164 1.94126 1.89837 1.94009 1.87888 1.88161 1.89537 1.99154 1.87847 1.95482 1.87972 1.85903 1.97326 1.89205 1.92908 1.88236 1.91291 1.87065 1.91683 1.90944 1.93403 1.89446 1.91801 1.89044 1.91480 1.90067 1.98377 1.98562 1.85972 1.81940 1.99170 1.96254 1.90457 1.89941 1.85672 1.83980 1.93201 1.94377 1.94063 1.88143 1.87856 1.88489 2.12978 1.95483 2.19754 2.13012 2.11253 2.04046 1.92328 1.89588 1.92487 1.90959 1.91121 1.89872 1.92514 1.92805 1.94666 1.88985 1.88270 1.88977 0.00270 -3.09265 -0.96997 1.22401 -3.00027 2.84775 -1.24146 0.81745 1.03373 -3.06586 -1.04618 -2.76744 -0.58384 1.43584 -0.93160 1.15450 -3.08325 -3.09015 -1.00405 1.04139 1.12329 -3.07380 -1.02836 0.95406 -1.12359 3.07640 3.11329 1.03564 -1.04756 -1.11284 3.09269 1.00949 1.05886 -3.13144 -1.02835 -1.08914 1.00374 3.10684 3.13865 -1.05165 1.05144 0.89519 -1.19648 3.05575 -1.32005 2.87147 0.84050 2.92469 0.83302 -1.19794 2.83913 -1.26979 0.76508 -1.28173 0.89254 2.92740 0.76914 2.94340 -1.30492 -0.98348 -3.11728 1.17115 1.10334 -1.03046 -3.02522 -3.11538 1.03401 -0.96075 -2.94643 0.24357 -0.80485 2.38515 1.21375 -1.87943 -0.28483 2.84333 -2.49239 0.63577 1.81618 -1.33884 1.55145 -0.54026 -2.61964 -1.57685 2.61462 0.53524 3.14069 -1.05377 1.04889 -1.05910 1.02962 3.13228 1.02045 3.10917 -1.07135 -0.00007 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 0.00009 -0.00009 0.00001 -0.00005 0.00005 0.00023 -0.00009 0.00005 0.00002 -0.00011 -0.00009 -0.00005 0.00010 0.00001 -0.00008 0.00000 0.00002 0.00006 0.00021 0.00005 -0.00003 0.00008 0.00000 -0.00008 0.00002 -0.00017 0.00012 -0.00006 -0.00008 0.00021 0.00004 -0.00020 -0.00013 -0.00011 -0.00021 -0.00014 -0.00012 -0.00025 -0.00017 -0.00016 0.00003 0.00004 0.00013 0.00002 0.00003 0.00012 0.00007 0.00008 0.00017 -0.00008 -0.00008 -0.00008 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 -0.00007 0.00017 0.00011 0.00013 0.00023 0.00017 0.00019 0.00020 0.00013 0.00016 -0.00032 -0.00045 -0.00061 -0.00040 -0.00052 -0.00069 -0.00042 -0.00054 -0.00071 0.00015 -0.00006 0.00008 0.00012 -0.00009 0.00005 0.00011 -0.00010 0.00004 0.00021 0.00037 0.00046 0.00062 0.00032 0.00048 0.00173 0.00176 0.00186 0.00189 0.00196 0.00199 0.00167 0.00157 0.00170 0.00163 0.00153 0.00167 0.00042 0.00035 0.00044 0.00045 0.00038 0.00047 0.00029 0.00021 0.00031 2.64596 1.88147 2.36402 2.38422 2.78324 2.76479 1.93651 2.93090 2.92879 2.91691 2.10366 2.93288 2.95154 2.08908 2.09240 2.09057 2.93232 2.09228 2.08763 2.87713 2.12694 2.89536 2.09415 2.10216 2.09158 2.09044 2.09016 2.88964 2.93913 2.08724 2.09123 2.08638 2.08593 2.08959 1.90193 2.03857 2.04257 1.99903 1.92160 1.94127 1.89836 1.94012 1.87887 1.88165 1.89534 1.99153 1.87852 1.95479 1.87969 1.85910 1.97322 1.89209 1.92910 1.88242 1.91285 1.87063 1.91681 1.90942 1.93402 1.89448 1.91810 1.89038 1.91489 1.90068 1.98373 1.98579 1.85960 1.81927 1.99172 1.96246 1.90465 1.89936 1.85689 1.83967 1.93202 1.94378 1.94064 1.88142 1.87855 1.88488 2.12978 1.95492 2.19745 2.13013 2.11247 2.04051 1.92351 1.89578 1.92491 1.90961 1.91109 1.89863 1.92508 1.92814 1.94667 1.88977 1.88271 1.88978 0.00276 -3.09243 -0.96991 1.22399 -3.00019 2.84775 -1.24154 0.81747 1.03356 -3.06574 -1.04624 -2.76751 -0.58363 1.43588 -0.93180 1.15438 -3.08336 -3.09036 -1.00419 1.04126 1.12304 -3.07397 -1.02852 0.95409 -1.12355 3.07653 3.11331 1.03567 -1.04743 -1.11277 3.09277 1.00967 1.05878 -3.13152 -1.02843 -1.08920 1.00369 3.10678 3.13857 -1.05172 1.05137 0.89536 -1.19637 3.05588 -1.31982 2.87164 0.84070 2.92488 0.83315 -1.19779 2.83881 -1.27024 0.76447 -1.28213 0.89201 2.92671 0.76872 2.94286 -1.30563 -0.98333 -3.11734 1.17123 1.10346 -1.03055 -3.02516 -3.11527 1.03391 -0.96071 -2.94621 0.24394 -0.80439 2.38577 1.21408 -1.87896 -0.28310 2.84509 -2.49054 0.63766 1.81815 -1.33685 1.55312 -0.53869 -2.61794 -1.57522 2.61616 0.53691 3.14111 -1.05343 1.04933 -1.05865 1.03000 3.13276 1.02074 3.10939 -1.07104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000008 0.008243 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.490491e-08 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 R34 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 14 15 15 15 12 31 12 13 6 9 23 7 8 11 16 7 10 17 18 19 9 20 21 12 22 13 24 25 26 27 28 14 15 29 30 32 33 34 1.4003 0.9956 1.251 1.2617 1.4729 1.4631 1.0248 1.551 1.5499 1.5436 1.1132 1.552 1.5619 1.1055 1.1072 1.1063 1.5518 1.1072 1.1047 1.5225 1.1255 1.5322 1.1081 1.1124 1.1068 1.1062 1.1061 1.5292 1.5553 1.1045 1.1066 1.1041 1.1038 1.1058 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 12 6 6 9 7 7 7 8 8 11 4 4 4 7 7 10 5 5 5 6 6 18 5 5 5 9 9 20 4 4 4 8 8 12 6 6 6 13 13 24 5 5 5 26 26 27 1 1 2 3 3 10 13 13 13 15 15 29 14 14 14 32 32 33 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 31 9 23 23 8 11 16 11 16 16 7 10 17 10 17 17 6 18 19 18 19 19 9 20 21 20 21 21 8 12 22 12 22 22 13 24 25 24 25 25 26 27 28 27 28 28 2 9 9 10 14 14 15 29 30 29 30 30 32 33 34 33 34 34 108.9711 116.7995 117.0269 114.539 110.1016 111.2263 108.7684 111.1591 107.6519 107.8085 108.5965 114.1068 107.6283 112.0031 107.7001 106.5147 113.0597 108.4065 110.5279 107.8513 109.6017 107.1802 109.826 109.4027 110.8116 108.5448 109.8936 108.3141 109.7097 108.9002 113.6614 113.7675 106.5543 104.2437 114.1158 112.4451 109.1235 108.8284 106.3822 105.4131 110.6961 111.37 111.1899 107.7977 107.6333 107.9961 122.0276 112.0035 125.9095 122.047 121.0388 116.9097 110.196 108.6258 110.2868 109.4114 109.504 108.7887 110.3023 110.4689 111.5354 108.2807 107.8709 108.2756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 31 31 9 9 9 23 23 23 6 6 6 23 23 23 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 7 7 7 17 17 17 5 5 5 20 20 20 21 21 21 4 4 8 8 22 22 6 6 24 24 25 25 3 3 3 10 10 10 13 13 13 29 29 29 30 30 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 12 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 9 7 10 17 7 10 17 8 12 22 8 12 22 6 18 19 6 18 19 6 18 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 5 18 19 5 18 19 5 18 19 13 24 25 13 24 25 13 24 25 4 12 22 4 12 22 4 12 22 1 2 1 2 1 2 3 14 3 14 3 14 15 29 30 15 29 30 32 33 34 32 33 34 32 33 0.1549 -177.1956 -55.5749 70.1308 -171.9027 163.164 -71.1302 46.8362 59.2284 -175.6607 -59.9417 -158.5625 -33.4516 82.2674 -53.3766 66.1482 -176.657 -177.0526 -57.5278 59.6671 64.3597 -176.1156 -58.9207 54.6635 -64.3769 176.2645 178.3785 59.3381 -60.0205 -63.7613 177.1983 57.8397 60.6682 -179.4183 -58.9199 -62.4033 57.5102 178.0085 179.8313 -60.2552 60.2432 51.2906 -68.5531 175.0814 -75.6335 164.5229 48.1573 167.5722 47.7285 -68.637 162.6702 -72.7536 43.8356 -73.4376 51.1386 167.7279 44.0682 168.6444 -74.7664 -56.3494 -178.607 67.1018 63.2165 -59.0411 -173.3323 -178.4981 59.2443 -55.0468 -168.8177 13.9557 -46.1146 136.6588 69.543 -107.6835 -16.3196 162.9108 -142.8037 36.4267 104.0597 -76.7099 88.8917 -30.9544 -150.0943 -90.3469 149.8069 30.667 179.9482 -60.3767 60.097 -60.6822 58.9929 179.4666 58.4674 178.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,11,14,7,8,10,5,6,13,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:34OO1O1NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s1s2s9;s3s10;s13;s14;s5;s6;s7;s7;s8;s8;s9;s4;s10;s10;s11;s11;s11;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235427 0.000000 7.529416 6.949652 0.000000 3.484913 2.899302 4.211781 0.000000 4.184356 4.963944 4.497528 2.931560 0.000000 4.744515 4.347548 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0.84257 1.33393 0.94892 1.12253 0.40650 0.33699 0.20875 1.15940 0.83089 0.83133 0.82086 0.97673 0.93712 1.11662 0.21889 0.12911 0.31878 1.17431 0.81412 0.72143 0.54496 0.86724 0.86760 0.88605 0.04032 0.00985 0.09044 1.17438 0.81409 0.72649 0.60769 0.78274 0.89861 0.89654 0.01544 0.12023 0.11360 1.17427 0.81415 0.72244 0.64166 0.92170 0.85486 0.89427 0.21423 0.04838 0.15758 1.17428 0.81414 0.72419 0.62921 0.88863 0.85145 0.92854 0.08746 0.08043 0.22651 1.17434 0.81404 0.73177 0.58955 0.84310 0.88428 0.87597 0.08534 0.05943 0.10076 1.17424 0.81409 0.72435 0.65103 0.87676 0.91050 0.90805 0.11669 0.23602 0.16476 1.17422 0.81426 0.72540 0.70023 0.92482 0.87681 0.92035 0.23758 0.15084 0.23593 1.17462 0.81379 0.81284 0.21252 0.89802 0.83995 0.71501 0.12714 0.08653 0.18423 1.17461 0.81380 0.79524 0.32411 0.93734 0.64839 0.88609 0.04958 0.15679 -0.00099 1.17424 0.81418 0.72506 0.65600 0.90852 0.88034 0.90256 0.17347 0.10623 0.14525 1.17421 0.81439 0.72686 0.67500 0.92967 0.86697 0.92499 0.22764 0.12825 0.22221 0.51607 0.29601 0.50618 0.23643 0.51121 0.27227 0.51424 0.26181 0.50791 0.27421 0.51244 0.27038 0.50942 0.26746 0.50460 0.22772 0.51118 0.25552 0.50675 0.24749 0.51386 0.26684 0.51521 0.26657 0.51523 0.26623 0.50709 0.25550 0.51161 0.27296 0.47050 0.14899 0.51260 0.25287 0.51210 0.25008 0.51538 0.26991 0.2310 -1.6429 -3.2394 3.6395 -88.1375 -94.4762 -93.6969 4.5358 -8.0348 -2.1044 3.9661 -2.3727 -1.5934 4.5358 -8.0348 -2.1044 -84.3217 14.3672 10.4933 19.1819 -18.8294 -31.2108 -12.4145 0.3788 8.6600 -11.5302 -3104.2726 -1208.2025 -519.1967 -12.7617 -38.4873 17.2402 71.3638 27.6985 49.9020 -893.8300 -713.6186 -286.4917 5.1289 -7.8055 -13.6802 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,11,14,7,8,10,5,6,13,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:34OO1O1NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s1s2s9;s3s10;s13;s14;s5;s6;s7;s7;s8;s8;s9;s4;s10;s10;s11;s11;s11;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320238 0.000000 7.703945 6.925360 0.000000 3.671942 2.770225 4.279224 0.000000 4.348435 4.923702 4.629002 2.899386 0.000000 4.911532 4.231401 2.883451 1.472878 2.588446 0.000000 5.168730 5.046440 3.366386 2.456849 1.550987 1.552020 0.000000 2.879012 3.666081 5.621115 2.465731 1.549851 2.987020 2.541634 0.000000 2.424128 2.473292 5.287337 1.463063 2.537979 2.500618 2.932717 1.551751 0.000000 5.501419 4.952931 2.447642 2.547174 3.262121 1.561894 2.581604 3.854039 3.185575 0.000000 5.295782 6.171905 5.572768 4.321740 1.543575 3.949640 2.553769 2.551807 3.916444 4.646194 0.000000 1.400259 1.250951 6.606415 2.429364 3.920579 3.800786 4.346528 2.574969 1.522544 4.490983 5.124368 0.000000 7.012895 6.413199 1.261678 3.890253 4.189344 2.596673 3.247865 5.119201 4.662492 1.532194 5.303312 6.000049 0.000000 7.873750 7.478832 2.433058 5.151662 5.119700 3.975089 4.486967 6.118671 5.675647 2.608979 6.128897 6.996806 1.529169 0.000000 8.186707 8.194796 3.258609 5.805382 4.937186 4.585040 4.592014 6.164876 6.078383 3.411276 5.623103 7.505471 2.529732 1.555321 0.000000 4.544855 5.249096 4.556677 3.287854 1.113202 2.860621 2.180780 2.165084 2.777224 2.960804 2.161686 4.199279 3.861494 4.504053 4.201978 0.000000 5.742110 4.705571 2.520379 2.092285 3.508444 1.105482 2.161976 3.913158 3.409893 2.154818 4.702244 4.519655 2.685131 4.199253 4.986294 3.883369 0.000000 5.390109 5.139134 3.945529 2.749297 2.171652 2.165259 1.107247 2.811802 3.352794 3.504753 2.756778 4.552900 4.099278 5.440694 5.581456 3.086479 2.385094 0.000000 6.188670 6.090127 2.816014 3.414622 2.198362 2.187387 1.106288 3.508714 3.931398 2.731554 2.806578 5.393760 2.854630 3.971863 3.886163 2.516644 2.549488 1.781434 0.000000 3.142904 3.703107 6.034214 2.728193 2.183574 3.362777 2.811129 1.107182 2.174083 4.541374 2.784651 2.806507 5.734594 6.885233 6.976652 3.084604 4.066289 2.627877 3.830402 0.000000 2.574945 4.047360 6.534063 3.420294 2.199792 3.992643 3.509573 1.104718 2.189741 4.635062 2.810796 2.828148 5.915913 6.741717 6.643770 2.494689 4.973268 3.827716 4.364112 1.793022 0.000000 2.699429 3.050396 5.291459 2.174609 2.795773 2.843191 3.359213 2.160978 1.125471 2.939632 4.213495 2.104297 4.434454 5.183478 5.547110 2.566542 3.857113 4.050980 4.171791 3.076347 2.452319 0.000000 3.905945 2.394321 4.602053 1.024759 3.917231 2.142714 3.389598 3.369857 2.106188 2.943172 5.345299 2.525144 4.236288 5.473713 6.344272 4.226629 2.407377 3.609812 4.268838 3.557358 4.235500 2.674000 0.000000 5.192605 5.099311 3.252794 2.954704 2.940922 2.233635 2.803014 3.578301 3.065419 1.108143 4.289383 4.418728 2.161374 2.706325 3.116751 2.298705 3.096338 3.861762 2.947400 4.466697 4.141449 2.508061 3.492249 0.000000 5.502240 4.651308 3.027295 2.695172 4.139472 2.194405 3.524216 4.414358 3.380095 1.112422 5.607273 4.408261 2.132265 2.961570 4.069107 3.825621 2.581238 4.336846 3.799612 5.090188 5.148971 3.044949 2.701006 1.766555 0.000000 5.500953 6.241121 5.966453 4.502441 2.194366 4.246592 2.815505 2.827630 4.241950 5.232318 1.106817 5.294257 5.885476 6.878518 6.480002 3.092990 4.828644 2.560268 3.172674 2.606025 3.198507 4.784572 5.492332 5.059920 6.162042 0.000000 5.170338 6.441190 6.511634 4.958711 2.202441 4.780530 3.524365 2.798439 4.244974 5.347169 1.106216 5.291364 6.104314 6.783369 6.169335 2.516363 5.635044 3.779960 3.822682 3.122373 2.603977 4.414259 5.962754 4.808724 6.243596 1.788082 0.000000 6.303250 7.073209 5.301209 4.959641 2.200058 4.275739 2.808730 3.520800 4.732000 4.772436 1.106068 6.055802 5.115596 5.804550 5.097030 2.513518 4.930315 3.106299 2.607695 3.809899 3.819390 4.909654 5.975066 4.422032 5.827130 1.786090 1.789732 0.000000 8.869153 8.302775 2.595560 5.960921 6.094386 4.741034 5.300827 7.113245 6.632239 3.473753 7.054936 7.920386 2.153415 1.104518 2.186518 5.550790 4.744280 6.160724 4.700514 7.816796 7.789802 6.195281 6.187522 3.753851 3.686535 7.743455 7.766976 6.659025 0.000000 7.566780 7.196830 3.280602 5.173174 5.383235 4.239637 4.947816 6.178435 5.547185 2.701346 6.525855 6.742739 2.176325 1.106615 2.189271 4.650526 4.596598 5.956645 4.634293 7.036405 6.703340 4.888327 5.389386 2.601807 2.721185 7.336302 7.065070 6.333701 1.797748 0.000000 0.995640 2.390311 8.523274 4.385148 5.322206 5.721202 6.073483 3.827573 3.286112 6.320048 6.241367 1.964301 7.845180 8.712425 9.100291 5.537208 6.473299 6.226091 7.115842 3.950236 3.523475 3.564379 4.438767 6.064939 6.206132 6.376258 6.092841 7.267884 9.683305 8.353032 0.000000 8.964292 9.051891 4.224230 6.784639 5.891683 5.626512 5.665273 7.085061 6.971216 4.353466 6.520054 8.353115 3.490947 2.197636 1.104062 5.061690 6.040496 6.669397 4.969705 7.952386 7.467631 6.329326 7.281676 3.965079 4.869035 7.430955 6.960781 5.957272 2.533045 2.521268 9.862410 0.000000 8.710944 8.686353 3.092162 6.124176 5.053869 4.774097 4.547267 6.426001 6.512181 3.870548 5.525566 7.995583 2.785508 2.199585 1.103823 4.491703 5.033075 5.411318 3.643402 7.118051 6.976562 6.139278 6.724290 3.750754 4.665640 6.284216 6.171785 4.840209 2.524577 3.107023 9.649967 1.789390 0.000000 7.369117 7.629905 3.677078 5.347799 4.135790 4.260391 4.099820 5.348007 5.389075 3.190386 4.791245 6.820893 2.800293 2.214587 1.105779 3.283853 4.879986 5.146689 3.522057 6.224146 5.713861 4.808362 5.991496 2.590767 3.953201 5.735118 5.222386 4.336596 3.115632 2.559390 8.304949 1.786335 1.790725 0.000000 0.8823187 0.3090769 0.2688942 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7591 LenP2D= 25083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.64D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 184 184 184 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -709.662379840912 -709.804915468972 -0.142535628060 -709.952990603722 -0.148075134750 -708.929551798164 1.023438805558 -709.956144126070 -1.026592327906 -710.071989394003 -0.115845267933 -710.073456810103 -0.001467416100 -710.073557062877 -0.000100252774 -710.073585180856 -0.000028117979 -710.073589117578 -0.000003936722 -710.073681807363 -0.000092689785 -710.073682056883 -0.000000249521 -710.073682005706 0.000000051177 -710.073682164693 -0.000000158987 -710.073682175378 -0.000000010685 -710.073682175703 -0.000000000326 -710.073682175823 -0.000000000119 -710.073682175814 0.000000000009 -710.073682176 18 7.071968311088e+02 -3.773049290073e+03 1.298136930564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.08742972e-02 -6.46355174e-01 -1.27446129e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015256805 -0.025577679 0.002570827 -0.006084517 0.068862619 -0.004165742 0.021993781 -0.000456962 0.073765027 0.000281963 -0.007125375 -0.004984526 -0.000848303 -0.001017096 -0.000112220 0.000644103 0.014870890 0.011586835 0.002069743 0.000615171 0.006371084 -0.000856852 -0.001789174 -0.001498819 -0.003329139 0.004724067 0.006108936 -0.011813760 -0.005860441 -0.000071649 0.002251295 -0.002420322 -0.001944384 0.012683928 -0.045855981 -0.002341003 -0.011878608 0.006511875 -0.067030204 0.011861468 0.013964112 -0.000039146 0.003979050 -0.009609508 -0.004835678 -0.002467053 -0.000902529 0.002439730 -0.001590127 -0.007512491 -0.011097349 -0.001628057 -0.000106657 -0.002358340 0.000440683 0.000754364 -0.001042836 0.003369697 0.002139090 -0.001055889 0.001812495 0.000798471 -0.001218537 -0.001421497 -0.001307845 0.001947217 -0.002454540 0.002117264 0.001920024 0.002321473 0.001294525 -0.001248143 0.001118173 0.002125620 0.000489332 -0.003468282 0.001147777 0.005692368 -0.003316935 -0.003781801 -0.005235437 0.006769949 -0.002163534 0.000686477 -0.003648060 -0.002584314 0.001196541 -0.003668794 -0.001458423 -0.001290605 0.003686146 0.003369611 -0.000689274 0.002734750 0.000132100 -0.003609786 0.001053439 -0.001896262 0.003602766 -0.005340809 -0.002001160 -0.002507598 0.073765027 0.014116687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.087962648010 -710.087982272937 -0.000019624928 -710.087982094075 0.000000178862 -710.087982358249 -0.000000264174 -710.087982394859 -0.000000036610 -710.087982399438 -0.000000004579 -710.087982399658 -0.000000000220 -710.087982399705 -0.000000000047 -710.087982399684 0.000000000021 -710.087982400 9 7.066036103565e+02 -3.747460307482e+03 1.285751723437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817489 -18.774033 -18.757616 -13.978834 -10.041765 -9.991692 -9.950655 -9.930092 -9.910477 -9.907157 -9.905121 -9.902960 -9.895693 -9.886362 -9.883204 -1.023821 -0.952842 -0.943605 -0.837064 -0.727915 -0.726998 -0.710367 -0.665466 -0.626945 -0.604534 -0.586322 -0.555889 -0.529488 -0.501064 -0.473876 -0.466753 -0.440796 -0.427208 -0.424859 -0.416863 -0.411443 -0.401937 -0.383036 -0.378384 -0.372003 -0.369476 -0.360391 -0.351269 -0.349410 -0.335264 -0.330607 -0.323286 -0.320795 -0.313170 -0.306645 -0.298871 -0.283416 -0.282740 -0.279051 -0.266143 -0.238677 -0.203636 -0.167491 -0.067850 -0.056330 0.031105 0.059205 0.075365 0.081119 0.088470 0.100422 0.105955 0.113817 0.115700 0.126164 0.133177 0.145466 0.148784 0.150429 0.157913 0.159277 0.160358 0.164790 0.168438 0.177501 0.179425 0.186923 0.191719 0.199995 0.203069 0.211128 0.216626 0.222300 0.233334 0.237888 0.242579 0.252014 0.263773 0.264196 0.278291 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13237 0.85937 0.95444 0.88971 1.02889 1.20320 1.21282 0.24341 0.43156 0.45837 1.13254 0.85916 0.97719 0.85403 1.25936 1.04893 1.06640 0.41960 0.24945 0.36960 1.13255 0.85914 0.97702 0.86781 1.31822 0.94781 1.09917 0.41729 0.35247 0.23749 1.15920 0.83116 0.81350 0.78398 0.96072 0.98401 1.14189 0.17444 0.18243 0.34787 1.17433 0.81414 0.72218 0.55067 0.85807 0.86155 0.88952 0.03788 0.01503 0.10051 1.17437 0.81411 0.72744 0.60635 0.78608 0.89763 0.89949 0.00256 0.10749 0.11901 1.17429 0.81415 0.72311 0.64361 0.91630 0.85151 0.89357 0.19800 0.05100 0.15649 1.17431 0.81416 0.72570 0.63083 0.88668 0.84062 0.92979 0.11548 0.07947 0.22036 1.17431 0.81406 0.73160 0.57722 0.84345 0.88299 0.88509 0.05262 0.05529 0.08839 1.17428 0.81409 0.72506 0.65908 0.86439 0.90626 0.90674 0.10829 0.23339 0.17500 1.17426 0.81429 0.72416 0.70750 0.91882 0.86957 0.91448 0.23513 0.14882 0.23326 1.17469 0.81382 0.81007 0.25010 0.87798 0.81450 0.72438 0.14260 0.10330 0.16776 1.17472 0.81381 0.79593 0.35739 0.92273 0.62920 0.86973 0.04918 0.17069 -0.00938 1.17427 0.81420 0.72565 0.66192 0.91012 0.87394 0.89328 0.16796 0.11449 0.14484 1.17426 0.81441 0.72622 0.68593 0.92044 0.85004 0.92822 0.22386 0.12496 0.22807 0.51764 0.28995 0.51431 0.22589 0.51232 0.27549 0.51398 0.27167 0.51030 0.28050 0.51262 0.26399 0.50831 0.27298 0.49670 0.21704 0.51087 0.25719 0.50443 0.25143 0.50996 0.27546 0.51085 0.27486 0.51088 0.27318 0.50898 0.25088 0.51226 0.27505 0.47256 0.14339 0.51019 0.25857 0.50938 0.25062 0.51102 0.27578 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 32 33 34 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.414144 -0.236249 -0.208980 -0.379179 -0.023874 -0.134529 -0.422029 -0.417398 -0.105020 -0.566554 -0.740282 0.120794 0.225994 -0.480662 -0.676411 0.192408 0.259797 0.212188 0.214351 0.209199 0.223391 0.218718 0.286260 0.231941 0.244140 0.214581 0.214287 0.215938 0.240140 0.212693 0.384050 0.231241 0.240004 0.213197 0.00000 -3.19754891e-02 -5.23792746e-01 -1.53248820e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0813 -1.3313 -3.8952 4.1172 -90.1706 -93.4512 -92.9865 2.4843 -4.8961 -4.8881 2.0321 -1.2484 -0.7837 2.4843 -4.8961 -4.8881 -76.2720 15.2516 9.1159 13.2360 -14.9526 -55.8797 -13.9919 4.5483 2.4858 0.9629 -3296.0983 -1235.2533 -554.0784 -41.7994 83.9172 14.1929 57.2608 49.3647 40.6884 -902.5818 -708.8335 -291.3138 -55.9274 20.2813 -26.2205 0 -710.0879824 4.886E-9 1.898E-5 1.5108439,-0.9281759,-0.582668,1.8470208,-3.6401152,-3.6341578 C01 [X(C11H19N1O3)] -0.0319755 -0.5237927 -1.5324882 @ 0.000033546 0.000061918 0.000042181 -0.000005284 0.000051542 0.000025954 -0.000000065 -0.000010499 -0.000015501 0.000011562 -0.000022015 0.000005608 0.000002068 -0.000007434 0.000003454 -0.000003063 0.000018561 -0.000001826 -0.000017254 -0.000007509 -0.000007777 0.000013050 0.000014891 -0.000022740 -0.000016488 0.000008279 0.000061595 0.000015364 0.000014287 0.000025884 -0.000002477 0.000010628 -0.000007418 -0.000026692 -0.000098479 -0.000070085 -0.000003019 0.000000691 0.000006323 -0.000017096 0.000005214 0.000030659 -0.000004500 -0.000007406 -0.000006123 -0.000000310 0.000005197 -0.000004205 0.000001275 -0.000009283 0.000003855 0.000000362 -0.000005707 0.000000470 0.000001254 0.000000716 0.000000346 -0.000003127 -0.000000937 0.000000915 -0.000001406 -0.000004055 -0.000001406 0.000004029 -0.000001754 -0.000026681 0.000000164 0.000005077 -0.000001899 -0.000000485 -0.000008754 -0.000008248 -0.000002119 -0.000007645 -0.000010884 -0.000002535 -0.000003349 -0.000003295 -0.000002422 -0.000000218 -0.000007179 -0.000000671 -0.000003683 -0.000005819 0.000001723 -0.000000252 0.000003410 0.000007892 0.000002884 -0.000004035 0.000009997 -0.000003244 -0.000005977 0.000003429 0.000002657 0.000001259 0.000002798 -0.000004402 0.000000276 0.000000499 0.000004083 -0.000001090 194.12259999999992 AuxInfo=1/0/N:15,11,14,7,8,10,5,6,13,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:34OO1O1NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s1s2s9;s3s10;s13;s14;s5;s6;s7;s7;s8;s8;s9;s4;s10;s10;s11;s11;s11;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000194574 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,11,14,7,8,10,5,6,13,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:34OO1O1NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s1s2s9;s3s10;s13;s14;s5;s6;s7;s7;s8;s8;s9;s4;s10;s10;s11;s11;s11;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5660.inp" -scrdir="/scratch/" chk=000194574-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 000194574 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000287 0.000062 0.101296 0.029602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.199183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.0169844691 188 436 188 58 58 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 34 34 34 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,11,14,7,8,10,5,6,13,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:34OO1O1NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s1s2s9;s3s10;s13;s14;s5;s6;s7;s7;s8;s8;s9;s4;s10;s10;s11;s11;s11;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320238 0.000000 7.703945 6.925361 0.000000 3.671942 2.770226 4.279224 0.000000 4.348435 4.923703 4.629003 2.899387 0.000000 4.911532 4.231402 2.883451 1.472878 2.588447 0.000000 5.168729 5.046440 3.366386 2.456849 1.550987 1.552019 0.000000 2.879012 3.666081 5.621115 2.465732 1.549851 2.987020 2.541633 0.000000 2.424127 2.473292 5.287337 1.463063 2.537980 2.500618 2.932717 1.551751 0.000000 5.501419 4.952932 2.447642 2.547174 3.262121 1.561894 2.581603 3.854038 3.185575 0.000000 5.295781 6.171906 5.572768 4.321741 1.543575 3.949641 2.553770 2.551807 3.916444 4.646194 0.000000 1.400259 1.250952 6.606416 2.429364 3.920579 3.800787 4.346528 2.574969 1.522544 4.490983 5.124368 0.000000 7.012895 6.413199 1.261678 3.890252 4.189344 2.596672 3.247865 5.119201 4.662492 1.532194 5.303312 6.000049 0.000000 7.873750 7.478833 2.433058 5.151662 5.119701 3.975089 4.486968 6.118672 5.675648 2.608980 6.128898 6.996806 1.529169 0.000000 8.186707 8.194797 3.258609 5.805382 4.937186 4.585040 4.592014 6.164876 6.078384 3.411276 5.623103 7.505471 2.529732 1.555322 0.000000 4.544854 5.249096 4.556677 3.287854 1.113202 2.860621 2.180779 2.165084 2.777225 2.960804 2.161686 4.199279 3.861494 4.504053 4.201978 0.000000 5.742110 4.705572 2.520380 2.092285 3.508445 1.105482 2.161976 3.913158 3.409893 2.154818 4.702244 4.519655 2.685131 4.199253 4.986294 3.883368 0.000000 5.390109 5.139134 3.945529 2.749297 2.171652 2.165259 1.107247 2.811802 3.352794 3.504753 2.756779 4.552900 4.099278 5.440694 5.581456 3.086479 2.385095 0.000000 6.188669 6.090127 2.816014 3.414622 2.198362 2.187387 1.106289 3.508714 3.931399 2.731553 2.806578 5.393760 2.854629 3.971863 3.886163 2.516644 2.549488 1.781434 0.000000 3.142904 3.703108 6.034214 2.728194 2.183574 3.362778 2.811129 1.107181 2.174083 4.541374 2.784651 2.806507 5.734594 6.885233 6.976652 3.084604 4.066289 2.627877 3.830403 0.000000 2.574945 4.047361 6.534063 3.420295 2.199791 3.992644 3.509572 1.104718 2.189742 4.635062 2.810795 2.828148 5.915912 6.741717 6.643771 2.494689 4.973268 3.827716 4.364112 1.793022 0.000000 2.699428 3.050397 5.291460 2.174609 2.795773 2.843192 3.359212 2.160978 1.125471 2.939632 4.213495 2.104297 4.434454 5.183478 5.547111 2.566542 3.857113 4.050980 4.171791 3.076346 2.452319 0.000000 3.905945 2.394322 4.602054 1.024759 3.917231 2.142714 3.389598 3.369857 2.106189 2.943173 5.345300 2.525145 4.236288 5.473714 6.344272 4.226629 2.407377 3.609812 4.268838 3.557359 4.235501 2.674001 0.000000 5.192605 5.099311 3.252793 2.954704 2.940922 2.233636 2.803014 3.578301 3.065419 1.108142 4.289384 4.418729 2.161373 2.706325 3.116750 2.298705 3.096337 3.861762 2.947400 4.466698 4.141450 2.508062 3.492250 0.000000 5.502240 4.651308 3.027296 2.695172 4.139472 2.194406 3.524216 4.414358 3.380095 1.112422 5.607273 4.408262 2.132265 2.961570 4.069107 3.825621 2.581237 4.336846 3.799612 5.090188 5.148972 3.044949 2.701006 1.766555 0.000000 5.500952 6.241122 5.966454 4.502441 2.194366 4.246592 2.815505 2.827629 4.241950 5.232317 1.106817 5.294257 5.885476 6.878518 6.480002 3.092990 4.828644 2.560268 3.172675 2.606024 3.198506 4.784572 5.492333 5.059920 6.162042 0.000000 5.170337 6.441190 6.511634 4.958712 2.202441 4.780531 3.524365 2.798440 4.244974 5.347169 1.106216 5.291364 6.104314 6.783369 6.169335 2.516364 5.635044 3.779960 3.822682 3.122372 2.603976 4.414259 5.962754 4.808725 6.243597 1.788082 0.000000 6.303250 7.073210 5.301208 4.959641 2.200058 4.275739 2.808730 3.520800 4.732001 4.772435 1.106068 6.055803 5.115595 5.804550 5.097030 2.513518 4.930315 3.106299 2.607695 3.809898 3.819390 4.909654 5.975066 4.422032 5.827130 1.786090 1.789733 0.000000 8.869152 8.302775 2.595560 5.960920 6.094386 4.741033 5.300827 7.113244 6.632239 3.473752 7.054936 7.920387 2.153415 1.104518 2.186518 5.550790 4.744280 6.160724 4.700513 7.816796 7.789802 6.195281 6.187521 3.753850 3.686535 7.743455 7.766976 6.659024 0.000000 7.566779 7.196830 3.280602 5.173173 5.383235 4.239636 4.947816 6.178435 5.547185 2.701346 6.525854 6.742739 2.176324 1.106615 2.189271 4.650525 4.596597 5.956645 4.634291 7.036404 6.703340 4.888327 5.389385 2.601806 2.721184 7.336302 7.065070 6.333700 1.797748 0.000000 0.995640 2.390311 8.523273 4.385148 5.322206 5.721202 6.073482 3.827573 3.286112 6.320048 6.241367 1.964301 7.845179 8.712425 9.100291 5.537208 6.473298 6.226090 7.115842 3.950236 3.523475 3.564378 4.438767 6.064939 6.206132 6.376257 6.092841 7.267884 9.683304 8.353031 0.000000 8.964292 9.051892 4.224229 6.784638 5.891683 5.626512 5.665273 7.085061 6.971217 4.353466 6.520054 8.353116 3.490947 2.197635 1.104062 5.061691 6.040495 6.669397 4.969704 7.952385 7.467631 6.329326 7.281676 3.965079 4.869035 7.430955 6.960781 5.957272 2.533045 2.521268 9.862410 0.000000 8.710943 8.686353 3.092161 6.124176 5.053869 4.774097 4.547267 6.426001 6.512181 3.870547 5.525566 7.995583 2.785507 2.199585 1.103822 4.491703 5.033075 5.411318 3.643402 7.118050 6.976562 6.139278 6.724289 3.750753 4.665640 6.284216 6.171785 4.840208 2.524577 3.107022 9.649967 1.789389 0.000000 7.369117 7.629905 3.677077 5.347798 4.135790 4.260391 4.099820 5.348006 5.389075 3.190386 4.791245 6.820893 2.800293 2.214587 1.105779 3.283853 4.879986 5.146689 3.522056 6.224145 5.713861 4.808362 5.991496 2.590767 3.953201 5.735118 5.222386 4.336596 3.115632 2.559389 8.304948 1.786335 1.790724 0.000000 C11H19NO3 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 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,11,14,7,8,10,5,6,13,9,12,4,3,1,2/CRV:9.3,11.3,13.1,15.1/rA:34OO1O1NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s6;s5;s1s2s9;s3s10;s13;s14;s5;s6;s7;s7;s8;s8;s9;s4;s10;s10;s11;s11;s11;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8823187 0.3090769 0.2688941 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= 8256 NPrTT= 41413 LenC2= 7591 LenP2D= 25083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.64D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -709.677060551539 -709.810865395366 -0.133804843827 -709.915278126362 -0.104412730997 -709.087665419401 0.827612706961 -710.011412490394 -0.923747070992 -710.078476961083 -0.067064470689 -710.087497917498 -0.009020956415 -710.087814858768 -0.000316941270 -710.087833169261 -0.000018310493 -710.087835184548 -0.000002015286 -710.087983269513 -0.000148084965 -710.087983375275 -0.000000105762 -710.087983371560 0.000000003714 -710.087983484105 -0.000000112545 -710.087983494790 -0.000000010685 -710.087983494878 -0.000000000088 -710.087983494922 -0.000000000044 -710.087983494919 0.000000000003 -710.087983495 18 7.066035773526e+02 -3.747460200938e+03 1.285751655621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209730. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.54D-15 1.00D-09 XBig12= 1.35D+02 3.51D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.54D-15 1.00D-09 XBig12= 5.87D+01 2.85D+00. 102 vectors produced by pass 2 Test12= 7.54D-15 1.00D-09 XBig12= 6.59D-02 3.59D-02. 102 vectors produced by pass 3 Test12= 7.54D-15 1.00D-09 XBig12= 2.57D-05 3.31D-04. 53 vectors produced by pass 4 Test12= 7.54D-15 1.00D-09 XBig12= 1.45D-09 3.89D-06. 4 vectors produced by pass 5 Test12= 7.54D-15 1.00D-09 XBig12= 6.19D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 465 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.892 4.686 126.670 -3.905 4.867 114.445 211.581 9.145 204.674 -14.279 18.854 221.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1899.700S 2017-10-20T22:56:22.000+02:00 -18.81749 -18.77404 -18.75762 -13.97883 -10.04177 -9.99170 -9.95065 -9.93009 -9.91048 -9.90716 -9.90512 -9.90296 -9.89569 -9.88636 -9.88320 -1.02382 -0.95285 -0.94361 -0.83706 -0.72792 -0.72700 -0.71037 -0.66547 -0.62695 -0.60453 -0.58632 -0.55589 -0.52949 -0.50107 -0.47387 -0.46675 -0.44080 -0.42721 -0.42486 -0.41686 -0.41144 -0.40194 -0.38304 -0.37839 -0.37200 -0.36948 -0.36039 -0.35127 -0.34941 -0.33526 -0.33061 -0.32329 -0.32080 -0.31317 -0.30665 -0.29887 -0.28342 -0.28274 -0.27905 -0.26614 -0.23868 -0.20364 -0.16749 -0.06785 -0.05632 0.03110 0.05920 0.07537 0.08112 0.08847 0.10042 0.10595 0.11381 0.11569 0.12616 0.13317 0.14546 0.14878 0.15043 0.15791 0.15928 0.16036 0.16479 0.16844 0.17750 0.17943 0.18692 0.19172 0.19999 0.20307 0.21113 0.21662 0.22230 0.23333 0.23789 0.24258 0.25202 0.26377 0.26420 0.27829 0.28791 0.29195 0.30074 0.30282 0.31040 0.32608 0.34064 0.35277 0.36480 0.37085 0.37845 0.38819 0.39367 0.39790 0.40771 0.42413 0.42833 0.44052 0.44429 0.46472 0.46913 0.47815 0.48298 0.50240 0.50733 0.51428 0.54032 0.54978 0.55975 0.59435 0.61103 0.61353 0.64796 0.67714 0.69253 0.70131 0.74111 0.76130 0.77041 0.79377 0.80724 0.83426 0.84969 0.85429 0.88003 0.89196 0.89970 0.91821 0.92804 0.94023 0.97752 0.97965 1.01616 1.02583 1.02953 1.05367 1.07367 1.07609 1.09496 1.09648 1.10757 1.11653 1.14387 1.14932 1.17185 1.19827 1.22904 1.24691 1.26255 1.27078 1.30030 1.39640 1.43983 1.49796 1.54827 1.59417 1.69010 1.69684 22.38934 22.43045 22.52020 22.57011 22.59757 22.61320 22.63032 22.65514 22.67145 22.69058 22.69572 31.54680 41.44991 41.52402 41.54127 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 32 33 34 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.414142 -0.236250 -0.208962 -0.379219 -0.023862 -0.134253 -0.422280 -0.417350 -0.105038 -0.566675 -0.740284 0.120811 0.225979 -0.480709 -0.676398 0.192433 0.259757 0.212232 0.214405 0.209179 0.223377 0.218733 0.286259 0.231968 0.244147 0.214585 0.214278 0.215931 0.240148 0.212709 0.384050 0.231242 0.240007 0.213194 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 O O O N C C C C C C C C C C C -0.030091 -0.236250 -0.208962 -0.092960 0.168571 0.125503 0.004356 0.015206 0.113695 -0.090560 -0.095490 0.120811 0.225979 -0.027851 0.008045 0.00000 -3.48717512e-03 3.14258829e-01 1.58904267e+00 1.50892497e+02 4.68624607e+00 1.26670331e+02 -3.90481171e+00 4.86711753e+00 1.14445392e+02 -10.7129 -0.0007 -0.0006 0.0005 2.0301 9.0623 11.3752 28.1353 49.0900 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 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|A|A|A|A|A|A|A|A|A 4.2232 27.5507 49.0856 54.4217 70.9939 130.0793 148.4737 152.8327 170.3336 205.5727 218.5230 226.0898 258.8135 301.7279 314.3006 352.0063 392.0955 405.8304 440.0366 446.8163 479.6743 509.7257 532.1676 559.3174 577.9711 611.4962 661.7584 689.7594 794.2900 808.0769 826.9907 841.0590 856.1210 910.6931 913.8793 925.6721 944.4254 974.4170 980.8671 1022.8673 1023.7521 1047.9873 1063.7603 1086.1663 1106.5140 1111.3158 1134.8583 1152.7006 1167.3056 1183.2055 1209.3953 1244.3713 1255.6105 1264.7646 1273.2026 1285.2840 1288.8263 1299.8842 1303.6132 1326.2006 1331.5843 1346.1861 1354.3755 1359.0207 1386.9003 1388.0201 1423.0370 1443.1323 1454.2305 1460.9566 1462.9470 1473.7120 1475.5118 1479.5841 1485.9166 1624.5593 1654.3485 2792.9390 2933.9604 2954.4263 2968.8406 2984.7746 2990.2087 2997.3095 2997.5756 3011.8234 3033.3777 3051.0406 3063.3499 3063.7811 3067.4168 3072.1461 3084.8281 3096.4987 3501.8107 3514.1361 3.6146 3.8650 8.7955 4.9346 3.1650 2.6268 4.1850 2.8031 3.1412 1.7657 1.1461 1.5857 3.6729 2.4910 2.9507 3.2878 2.9460 2.4739 2.8132 2.8712 1.3415 2.8773 2.6369 3.1721 2.6806 1.5747 3.4409 3.0557 1.3524 2.4534 2.7344 2.2072 2.3289 2.4032 2.2156 1.6682 2.0010 2.1620 2.2535 1.6756 2.2698 1.7082 2.1410 2.2683 1.9568 1.9382 1.6298 1.9005 1.9893 1.5647 1.9130 1.2082 1.2642 1.4045 1.5352 1.4227 1.4220 1.5368 1.4525 1.3980 1.6741 1.7184 1.5169 1.4165 1.1952 1.2151 1.1031 1.2371 1.2067 1.0846 1.0902 1.0472 1.0446 1.0569 1.0652 8.2489 8.9923 1.0763 1.0816 1.0635 1.0356 1.0351 1.0605 1.0600 1.0606 1.0916 1.0873 1.1020 1.1007 1.1001 1.0994 1.1018 1.1004 1.1019 1.0759 1.0640 0.0000 0.0017 0.0125 0.0086 0.0094 0.0262 0.0544 0.0386 0.0537 0.0440 0.0322 0.0478 0.1450 0.1336 0.1717 0.2400 0.2669 0.2401 0.3209 0.3377 0.1819 0.4405 0.4400 0.5847 0.5276 0.3469 0.8878 0.8565 0.5027 0.9439 1.1018 0.9199 1.0057 1.1743 1.0902 0.8422 1.0516 1.2095 1.2774 1.0329 1.4016 1.1054 1.4274 1.5767 1.4116 1.4103 1.2367 1.4879 1.5971 1.2906 1.6486 1.1023 1.1743 1.3237 1.4663 1.3847 1.3917 1.5299 1.4543 1.4487 1.7489 1.8348 1.6394 1.5414 1.3545 1.3793 1.3162 1.5180 1.5035 1.3640 1.3747 1.3400 1.3399 1.3632 1.3857 12.8267 14.5002 4.9468 5.4855 5.4694 5.3779 5.4334 5.5870 5.6109 5.6151 5.8339 5.8947 6.0441 6.0856 6.0840 6.0948 6.1266 6.1697 6.2249 7.7730 7.7415 0.8443 1.6876 0.4367 1.6473 0.2795 0.3239 2.1314 0.4225 8.8787 1.3940 0.1521 1.7740 1.4714 1.8231 1.3022 10.5393 9.0670 17.0078 3.6664 42.0278 57.2374 21.8334 15.5795 28.9048 5.6660 126.2316 25.8690 19.2505 2.0631 0.9593 5.2121 3.1794 4.8040 2.3417 9.9070 7.3263 12.4210 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