Gaussian 09 GINC-KIMIK2063 CBGUSER 000087013 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,7,9,8,10,11,13,12,14,15,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s1s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27353.inp" -scrdir="/scratch/" chk=000087013.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087013 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 16 16 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 16 17 17 17 5 15 6 15 7 9 16 8 10 17 11 13 12 14 11 18 12 19 13 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 1.3611 1.4362 1.3699 1.4321 1.3948 1.3949 1.4912 1.3947 1.3949 1.4911 1.395 1.3948 1.3906 1.3905 1.3948 1.087 1.3949 1.0869 1.3949 1.0869 1.3949 1.0868 1.0846 1.0843 1.0866 1.0862 1.0971 1.0971 1.0953 1.0953 1.0945 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 7 9 8 8 10 1 1 11 2 2 12 3 3 11 4 4 12 3 3 13 4 4 14 5 5 7 6 6 8 5 5 9 6 6 10 1 1 1 2 2 26 3 3 3 28 28 29 4 4 4 31 31 32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 15 9 16 16 10 17 17 11 13 13 12 14 14 11 18 18 12 19 19 13 20 20 14 21 21 7 22 22 8 23 23 9 24 24 10 25 25 2 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.2535 116.9355 120.0028 119.9978 119.9995 120.002 120.0016 119.9964 119.973 120.0283 119.9987 119.6577 119.7065 120.6358 120.0031 120.6245 119.3723 120.0019 120.6241 119.374 119.9958 120.695 119.3091 120.0053 120.6942 119.3004 119.9981 123.9548 116.047 119.6815 124.2967 116.0217 120.0015 120.3245 119.674 119.6735 120.5476 119.779 109.5245 108.0561 108.3926 108.2801 108.5809 113.9498 111.1596 111.1407 110.0732 106.9836 108.6845 108.6975 111.1446 111.1608 110.0749 106.9808 108.693 108.6847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 5 5 5 15 15 6 6 6 9 9 16 16 7 7 16 16 7 7 7 9 9 9 10 10 17 17 8 8 17 17 8 8 8 10 10 10 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 18 18 4 4 19 19 3 3 20 20 4 4 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 15 15 15 6 6 15 15 15 7 7 7 7 9 9 9 9 16 16 16 16 16 16 8 8 8 8 10 10 10 10 17 17 17 17 17 17 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 13 2 26 27 12 14 1 26 27 11 18 11 18 13 20 13 20 28 29 30 28 29 30 12 19 12 19 14 21 14 21 31 32 33 31 32 33 7 22 7 22 9 24 9 24 8 23 8 23 10 25 10 25 5 22 5 22 6 23 6 23 5 24 5 24 6 25 6 25 -0.003 179.9728 -178.8399 -61.0883 62.8533 0.0 179.9696 178.74 61.1285 -63.0703 0.0049 179.9078 -179.9816 -0.0787 -0.0002 -179.8824 179.9863 0.1041 -149.8077 -30.7632 89.7166 30.2058 149.2503 -90.2699 -0.0002 -179.9187 -179.9899 0.0916 0.0048 179.8949 179.9945 -0.1154 30.7 149.7444 -89.7777 -149.2897 -30.2453 90.2326 179.995 -0.1324 0.0191 179.8917 -179.9902 -0.0141 -0.0144 179.9617 179.9877 0.1181 0.0184 -179.8513 -179.9831 0.0417 -0.0138 -179.9889 -0.0144 -179.8968 -179.9185 0.1991 -0.0113 179.8689 179.9083 -0.2116 0.0049 -179.9714 179.8887 -0.0875 0.0021 179.9775 -179.8895 0.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7544 LenP2D= 24498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.45D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00564 0.00883 0.01223 0.01619 0.01630 0.01739 0.01926 0.02145 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02165 0.02170 0.02177 0.02188 0.02189 0.02195 0.02310 0.02624 0.06878 0.07195 0.07227 0.07241 0.09345 0.10190 0.11173 0.13928 0.14538 0.15131 0.15816 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16018 0.16079 0.16394 0.16874 0.20372 0.22001 0.22166 0.22965 0.23126 0.24001 0.24046 0.24996 0.25000 0.25331 0.25985 0.26807 0.29966 0.33323 0.33786 0.34026 0.34195 0.34201 0.34202 0.34284 0.34298 0.34321 0.34620 0.35167 0.35180 0.35190 0.35207 0.35242 0.35302 0.35475 0.36005 0.40165 0.41471 0.42213 0.42753 0.43212 0.44936 0.45640 0.45851 0.46482 0.46489 0.46695 0.46822 0.47467 0.48903 0.51557 0.54206 RFO step: Lambda=-4.25829256D-10. 1 2 3 0.00097669 0.00000116 0.00000000 0.00000111 0.00000003 0.00000003 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 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 2.66390 2.72877 2.66391 2.72878 2.67181 2.68901 2.87090 2.67181 2.68901 2.87090 2.67428 2.67523 2.67428 2.67523 2.67616 2.07242 2.67616 2.07242 2.65657 2.07282 2.65657 2.07282 2.06862 2.06862 2.06761 2.06761 2.10500 2.10507 2.09115 2.08571 2.09078 2.08571 2.09115 2.09078 2.04036 2.04037 2.05403 2.12165 2.10750 2.05403 2.12165 2.10750 2.17866 2.00887 2.09565 2.17867 2.00888 2.09564 2.12597 2.08361 2.07360 2.12597 2.08361 2.07361 2.12075 2.08385 2.07858 2.12076 2.08385 2.07858 2.08020 2.12399 2.07900 2.08020 2.12399 2.07899 2.08977 2.07049 2.12292 2.08977 2.07049 2.12292 1.79623 1.93444 1.93459 1.93446 1.93459 1.92625 1.94416 1.94606 1.94469 1.87835 1.86798 1.87888 1.94606 1.94415 1.94470 1.87834 1.87889 1.86798 0.00542 -3.13668 3.13390 -1.08041 1.06480 -0.00626 3.13594 -3.13281 1.08151 -1.06370 -0.00087 3.14061 3.13943 -0.00227 0.00102 -3.14063 -3.13930 0.00224 -2.07430 0.02445 2.12424 1.06597 -3.11847 -1.01868 0.00089 -3.14056 -3.13938 0.00235 -0.00106 3.14060 3.13922 -0.00230 -0.02519 2.07354 -2.12500 3.11776 -1.06669 1.01796 -3.14121 0.00134 0.00091 -3.13973 3.14130 -0.00032 -0.00077 3.14079 3.14127 -0.00135 -0.00096 3.13960 -3.14137 0.00025 0.00080 -3.14077 -0.00007 3.14059 -3.14155 -0.00089 0.00010 -3.14049 3.14155 0.00096 -0.00021 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0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00006 0.00009 -0.00005 -0.00006 -0.00005 0.00001 -0.00002 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00019 0.00019 -0.00005 -0.00007 -0.00018 -0.00020 -0.00274 -0.00269 -0.00276 -0.00260 -0.00255 -0.00262 -0.00006 -0.00006 -0.00019 -0.00019 0.00006 0.00007 0.00019 0.00020 0.00271 0.00276 0.00278 0.00257 0.00262 0.00264 0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00003 0.00002 0.00006 -0.00001 0.00003 0.00002 0.00006 0.00001 -0.00003 -0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00000 2.66390 2.72878 2.66390 2.72878 2.67182 2.68900 2.87090 2.67182 2.68900 2.87090 2.67429 2.67523 2.67429 2.67523 2.67615 2.07242 2.67615 2.07242 2.65658 2.07282 2.65659 2.07282 2.06862 2.06862 2.06761 2.06761 2.10500 2.10507 2.09113 2.08572 2.09080 2.08572 2.09113 2.09079 2.04037 2.04036 2.05403 2.12162 2.10754 2.05403 2.12162 2.10754 2.17866 2.00888 2.09564 2.17866 2.00889 2.09564 2.12597 2.08361 2.07360 2.12597 2.08361 2.07360 2.12075 2.08385 2.07858 2.12076 2.08385 2.07858 2.08020 2.12399 2.07900 2.08020 2.12399 2.07899 2.08977 2.07049 2.12292 2.08977 2.07050 2.12292 1.79623 1.93444 1.93460 1.93445 1.93459 1.92625 1.94418 1.94607 1.94469 1.87838 1.86799 1.87883 1.94607 1.94417 1.94469 1.87837 1.87884 1.86799 0.00548 -3.13659 3.13385 -1.08046 1.06475 -0.00625 3.13592 -3.13286 1.08147 -1.06374 -0.00081 3.14067 3.13963 -0.00208 0.00096 -3.14070 -3.13948 0.00204 -2.07704 0.02176 2.12148 1.06337 -3.12102 -1.02130 0.00083 -3.14062 -3.13958 0.00216 -0.00100 3.14067 3.13941 -0.00210 -0.02249 2.07629 -2.12222 3.12033 -1.06408 1.02059 -3.14120 0.00131 0.00089 -3.13979 3.14130 -0.00029 -0.00074 3.14085 3.14126 -0.00132 -0.00094 3.13966 -3.14137 0.00022 0.00078 -3.14082 -0.00010 3.14060 -3.14158 -0.00087 0.00013 -3.14050 3.14157 0.00094 -0.00020 3.14139 3.14146 -0.00014 0.00021 -3.14137 -3.14146 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004089 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.867745e-09 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 16 17 17 17 5 15 6 15 7 9 16 8 10 17 11 13 12 14 11 18 12 19 13 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4097 1.444 1.4097 1.444 1.4139 1.423 1.5192 1.4139 1.423 1.5192 1.4152 1.4157 1.4152 1.4157 1.4162 1.0967 1.4162 1.0967 1.4058 1.0969 1.4058 1.0969 1.0947 1.0947 1.0941 1.0941 1.1139 1.114 1.1066 1.1037 1.1064 1.1037 1.1066 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 7 9 8 8 10 1 1 11 2 2 12 3 3 11 4 4 12 3 3 13 4 4 14 5 5 7 6 6 8 5 5 9 6 6 10 1 1 1 2 2 26 3 3 3 28 28 29 4 4 4 31 31 32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 15 9 16 16 10 17 17 11 13 13 12 14 14 11 18 18 12 19 19 13 20 20 14 21 21 7 22 22 8 23 23 9 24 24 10 25 25 2 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.9038 116.9045 117.6873 121.5615 120.7511 117.6872 121.5616 120.7511 124.8283 115.1 120.0717 124.8285 115.1001 120.0714 121.8091 119.3822 118.8087 121.809 119.3822 118.8088 121.5103 119.3956 119.0941 121.5104 119.3956 119.094 119.1866 121.6956 119.1178 119.1869 121.6957 119.1174 119.735 118.6305 121.6345 119.735 118.6306 121.6344 102.9165 110.8351 110.8441 110.8363 110.8436 110.3659 111.392 111.501 111.4226 107.6217 107.0275 107.6521 111.501 111.3917 111.423 107.6211 107.6527 107.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 5 5 5 15 15 6 6 6 9 9 16 16 7 7 16 16 7 7 7 9 9 9 10 10 17 17 8 8 17 17 8 8 8 10 10 10 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 18 18 4 4 19 19 3 3 20 20 4 4 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 15 15 15 6 6 15 15 15 7 7 7 7 9 9 9 9 16 16 16 16 16 16 8 8 8 8 10 10 10 10 17 17 17 17 17 17 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 13 2 26 27 12 14 1 26 27 11 18 11 18 13 20 13 20 28 29 30 28 29 30 12 19 12 19 14 21 14 21 31 32 33 31 32 33 7 22 7 22 9 24 9 24 8 23 8 23 10 25 10 25 5 22 5 22 6 23 6 23 5 24 5 24 6 25 6 0.3103 -179.7184 179.5592 -61.9027 61.0085 -0.3588 179.6763 -179.4968 61.9659 -60.9457 -0.0498 179.9436 179.8764 -0.1302 0.0582 -179.9447 -179.8686 0.1285 -118.8484 1.4009 121.7099 61.0755 -178.6752 -58.3661 0.0509 -179.9409 -179.8734 0.1348 -0.0606 179.9433 179.8643 -0.1318 -1.4434 118.8049 -121.7535 178.6347 -61.117 58.3246 -179.978 0.0766 0.052 -179.8934 179.9832 -0.0186 -0.044 179.9542 179.9817 -0.0774 -0.055 179.8859 -179.9875 0.0141 0.0458 -179.9526 -0.0043 179.9425 -179.9977 -0.0509 0.0059 -179.9366 179.9977 0.0552 -0.0122 179.9896 179.9906 -0.0075 0.0132 -179.9884 -179.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,17,7,9,8,10,11,13,12,14,15,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s1s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342702 0.000000 4.150769 6.320752 0.000000 6.318234 4.150775 9.692700 0.000000 1.361050 3.604596 2.789719 7.337822 0.000000 3.611610 1.369941 7.346277 2.780834 4.761101 0.000000 3.658349 5.530738 1.394788 8.546745 2.416022 6.387234 0.000000 5.526828 3.658412 8.546093 1.394709 6.378556 2.408368 7.335000 0.000000 3.658763 5.986344 1.394917 9.736504 2.415981 7.175669 2.415989 8.723305 0.000000 5.985539 3.658702 9.737644 1.394939 7.167816 2.408235 8.725220 2.415931 9.580900 0.000000 2.386561 4.136429 2.415882 7.279714 1.395019 5.014688 1.394789 6.134080 2.789765 7.376151 0.000000 4.132393 2.386550 7.279595 2.415866 5.006000 1.390557 6.134871 1.394866 7.374521 2.789694 4.865201 0.000000 2.387026 4.728215 2.416022 8.645535 1.394789 5.986582 2.789742 7.740769 1.394925 8.370776 2.416030 6.357355 0.000000 4.728477 2.387102 8.647601 2.416110 5.979391 1.390513 7.743799 2.789883 8.371563 1.394870 6.360258 2.416155 7.111100 0.000000 1.436205 1.432062 4.974688 4.966019 2.388600 2.388497 4.111015 4.102144 4.803578 4.795820 2.716528 2.707581 3.681380 3.674830 0.000000 5.641958 7.793960 1.491189 11.034910 4.280908 8.779637 2.499766 9.834185 2.499898 11.154707 3.781490 8.620143 3.781673 10.100801 6.427265 0.000000 7.791146 5.641902 11.034401 1.491127 8.771038 4.271961 9.834185 2.499692 11.153188 2.499824 8.619590 3.781468 10.098414 3.781628 6.418448 12.333000 0.000000 4.531586 6.156171 2.161421 8.740559 3.396870 6.841086 1.087021 7.447039 3.405252 9.083246 2.148105 6.373646 3.876716 8.226380 4.725826 2.717494 9.931732 0.000000 6.151145 4.531537 8.738888 2.161225 6.832257 3.389908 7.445841 1.086875 9.080386 3.405065 6.371466 2.148072 8.222373 3.876711 4.717053 9.930816 2.717393 7.398501 0.000000 4.531355 6.873783 2.162139 10.732827 3.396195 8.115848 3.405537 9.758257 1.086851 10.508860 3.876558 8.396002 2.147408 9.257821 5.774150 2.718821 12.166109 4.310980 10.145177 0.000000 6.873754 4.531267 10.734303 2.162137 8.108295 3.389258 9.760451 3.405453 10.509309 1.086835 8.397998 3.876471 9.257611 2.147252 5.766825 12.167901 2.718721 10.148212 4.310777 11.403901 0.000000 2.695302 3.819257 3.370432 6.447458 2.193775 4.436907 2.109592 5.225690 3.872514 6.698420 1.084609 4.042569 3.423764 5.822841 2.415311 4.609025 7.724964 2.404369 5.369111 4.959341 7.755826 0.000000 3.814039 2.695546 6.447073 3.369892 4.428626 2.192806 5.226166 2.109092 6.696417 3.872067 4.041829 1.084257 5.819342 3.423703 2.407545 7.725438 4.608452 5.371203 2.403818 7.753563 4.958878 3.116702 0.000000 2.635517 4.839396 3.398553 8.928805 2.157925 6.180126 3.876353 8.161176 2.151131 8.486759 3.402951 6.766503 1.086623 7.155893 4.062645 4.649580 10.409744 4.963336 8.754996 2.464913 9.290042 4.335052 6.379132 0.000000 4.839634 2.633794 8.929959 3.398959 6.172068 2.156100 8.163342 3.876106 8.486733 2.151876 6.768751 3.402055 7.155313 1.086229 4.056094 10.411091 4.650212 8.758054 4.962940 9.289375 2.466242 6.381986 4.333842 7.034401 0.000000 2.059877 2.059142 4.949389 4.941845 2.662585 2.663198 3.971255 3.962864 4.951695 4.945774 2.658382 2.650280 3.976787 3.972596 1.097110 6.339104 6.331252 4.458614 4.449699 5.956542 5.951155 2.182901 2.174752 4.481940 4.478001 0.000000 2.064152 2.062950 4.975472 4.969135 2.680571 2.682036 4.000872 3.994564 4.971892 4.966263 2.687432 2.681537 3.991750 3.987400 1.097126 6.366400 6.359708 4.490649 4.484301 5.975354 5.969841 2.213716 2.208762 4.490378 4.485466 1.839718 0.000000 6.123330 8.366393 2.145366 11.790277 4.786608 9.432396 3.363369 10.631213 2.654627 11.828506 4.524011 9.377263 4.025185 10.715734 7.053257 1.095341 13.123058 3.701419 10.783497 2.469264 12.815850 5.431908 8.527809 4.720033 10.946760 7.090149 6.981189 0.000000 6.122797 8.134296 2.145107 11.097361 4.786290 9.009498 2.656472 9.837163 3.361487 11.335389 4.026144 8.701887 4.522541 10.365694 6.726369 1.095309 12.330197 2.471797 9.828131 3.699698 12.376448 4.670838 7.742332 5.463903 10.765710 6.626124 6.508963 1.760782 0.000000 6.104637 8.226253 2.131190 11.412236 4.768595 9.193310 3.013104 10.207478 3.017204 11.548467 4.263423 9.014948 4.266442 10.509365 6.871994 1.094516 12.693621 3.130787 10.282336 3.138794 12.560407 5.046952 8.116919 5.092393 10.824928 6.632933 6.938792 1.779288 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13219 0.85947 0.93819 0.87939 0.96585 1.18810 1.32328 0.12059 0.35859 0.46406 1.13220 0.85947 0.93848 0.88172 0.96416 1.18511 1.32478 0.12317 0.35846 0.46535 1.17434 0.81404 0.75791 0.34658 0.91442 0.92090 0.77689 -0.14761 -0.23518 0.20723 1.17434 0.81403 0.75804 0.34633 0.91479 0.92097 0.77638 -0.14732 -0.23518 0.20720 1.17435 0.81405 0.77758 0.24758 0.81969 0.92647 0.83402 -0.12431 -0.03637 0.19253 1.17436 0.81403 0.77793 0.24745 0.81743 0.92640 0.83537 -0.12445 -0.04189 0.19267 1.17435 0.81397 0.74971 0.55367 0.92310 0.94149 0.76847 0.07169 0.19987 0.24085 1.17435 0.81397 0.74972 0.55454 0.92314 0.94185 0.76810 0.07174 0.20070 0.24057 1.17436 0.81405 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-96.0042 -105.7799 -0.0128 -0.0050 0.1284 12.7886 -1.5065 -11.2821 -0.0128 -0.0050 0.1284 2.3410 8.3810 1.4721 0.3195 12.3499 3.2013 0.1616 5.5630 -0.8954 -0.0517 -8383.6884 -827.0440 -132.4501 -0.5844 -0.1996 0.2214 6.1311 0.0369 -3.4570 -1557.5611 -1662.1151 -181.0574 -4.3907 -0.0076 0.0265 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,7,9,8,10,11,13,12,14,15,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s1s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258872 0.000000 4.257860 6.415708 0.000000 6.415711 4.257865 10.196211 0.000000 1.409678 3.589181 2.851715 7.570394 0.000000 3.589182 1.409679 7.570391 2.851719 4.823219 0.000000 3.768561 5.682408 1.413863 9.145730 2.441894 6.677152 0.000000 5.682419 3.768566 9.145735 1.413863 6.677162 2.441898 8.007428 0.000000 3.685832 5.943537 1.422962 10.007849 2.440201 7.237063 2.427643 9.108241 0.000000 5.943531 3.685835 10.007843 1.422962 7.237059 2.440202 9.108229 2.427641 9.624376 0.000000 2.503712 4.278311 2.472908 7.774404 1.415167 5.263182 1.416164 6.683537 2.822051 7.696961 0.000000 4.278326 2.503716 7.774411 2.472907 5.263195 1.415168 6.683538 1.416164 7.696976 2.822047 5.328072 0.000000 2.384203 4.631820 2.468220 8.790473 1.415673 5.972880 2.815159 7.989084 1.405798 8.316520 2.452464 6.573447 0.000000 4.631812 2.384205 8.790467 2.468222 5.972874 1.415673 7.989072 2.815160 8.316520 1.405799 6.573431 2.452461 6.981049 0.000000 1.444005 1.444009 5.138504 5.138524 2.431978 2.431991 4.288828 4.288853 4.870600 4.870613 2.874082 2.874108 3.701102 3.701112 0.000000 5.776338 7.929753 1.519215 11.641900 4.370899 9.062336 2.560384 10.544303 2.558030 11.502068 3.869716 9.197416 3.857699 10.300371 6.632135 0.000000 7.929755 5.776343 11.641899 1.519215 9.062338 4.370903 10.544299 2.560385 11.502072 2.558030 9.197409 3.869715 10.300375 3.857701 6.632155 13.066208 0.000000 4.664174 6.379166 2.173294 9.498020 3.430195 7.225373 1.096675 8.266817 3.425979 9.614153 2.169107 7.026931 3.911790 8.592670 4.942490 2.767931 10.826535 0.000000 6.379183 4.664180 9.498029 2.173293 7.225388 3.430200 8.266822 1.096675 9.614169 3.425978 7.026936 2.169108 8.592687 3.911791 4.942517 10.826544 2.767931 8.384416 0.000000 4.546869 6.793738 2.181791 10.944255 3.429694 8.134511 3.424786 10.102256 1.096888 10.477077 3.918901 8.686784 2.163103 9.133863 5.828920 2.760418 12.450336 4.337673 10.648680 0.000000 6.793727 4.546870 10.944247 2.181790 8.134502 3.429694 10.102241 3.424784 10.477073 1.096888 8.686767 3.918897 9.133858 2.163102 5.828930 12.450330 2.760417 10.648663 4.337671 11.280310 0.000000 2.804507 4.027889 3.451706 7.045866 2.197463 4.761993 2.170833 5.860303 3.916432 7.138088 1.094667 4.573210 3.455265 6.145842 2.588695 4.730710 8.410095 2.477313 6.096127 5.013317 8.177700 0.000000 4.027919 2.804513 7.045884 3.451702 4.762019 2.197464 5.860315 2.170829 7.138114 3.916426 4.573223 1.094666 6.145870 3.455263 2.588728 8.410111 4.730706 6.096131 2.477309 8.177729 5.013311 3.700403 0.000000 2.557544 4.615918 3.466487 8.869402 2.164630 6.017779 3.909114 8.223353 2.187895 8.227920 3.433926 6.827887 1.094131 6.843263 3.997596 4.744710 10.388569 5.005672 8.936634 2.513169 8.947185 4.350061 6.565950 0.000000 4.615905 2.557548 8.869396 3.466488 6.017771 2.164630 8.223340 3.909115 8.227920 2.187895 6.827869 3.433925 6.843261 1.094131 3.997601 10.388565 4.744710 8.936617 5.005673 8.947190 2.513167 6.565921 4.350061 6.536713 0.000000 2.114280 2.114298 5.184953 5.185718 2.751770 2.752266 4.209773 4.210501 5.095719 5.096404 2.855382 2.855997 4.065999 4.066546 1.113916 6.622396 6.623216 4.731480 4.732190 6.094496 6.095176 2.377375 2.377801 4.491221 4.491643 0.000000 2.114421 2.114419 5.174179 5.173486 2.745397 2.744949 4.199537 4.198888 5.086529 5.085899 2.846998 2.846460 4.059068 4.058564 1.113955 6.610089 6.609343 4.721361 4.720735 6.085529 6.084899 2.371981 2.371645 4.486431 4.486041 1.829036 0.000000 6.251654 8.427447 2.181497 12.203196 4.881234 9.592730 3.286595 11.136196 2.891877 12.018216 4.512806 9.782487 4.220483 10.794205 7.178117 1.106586 13.636728 3.526288 11.444549 2.838005 12.943769 5.399265 9.026142 4.995988 10.834220 7.313408 7.071635 0.000000 6.290705 8.324240 2.180672 11.785892 4.889166 9.346826 2.669848 10.605759 3.477126 11.777886 4.084181 9.315696 4.648051 10.651489 6.950584 1.103713 13.157917 2.415498 10.777234 3.831223 12.770812 4.748135 8.439857 5.622923 10.845319 6.836644 6.830484 1.783871 0.000000 6.253404 8.436930 2.181734 12.229326 4.883377 9.609423 3.303030 11.163488 2.874421 12.039006 4.526021 9.805523 4.209678 10.810107 7.189041 1.106394 13.666677 3.552403 11.475491 2.804605 12.963685 5.417841 9.049955 4.979090 10.845186 7.101845 7.311946 1.779236 1.784062 0.000000 8.324256 6.290711 11.785908 2.180671 9.346844 4.889171 10.605773 2.669855 11.777906 3.477118 9.315707 4.084186 10.651508 4.648048 6.950614 13.157934 1.103712 10.777245 2.415513 12.770833 3.831212 8.439861 4.748139 10.845335 5.622917 6.837378 6.829847 13.755135 13.157056 13.784998 0.000000 8.427135 6.251648 12.202846 2.181495 9.592403 4.881206 11.135803 3.286342 12.017914 2.892149 9.782093 4.512605 10.793921 4.220653 7.177886 13.636377 1.106589 11.444120 3.525887 12.943495 2.838519 9.025689 5.398989 10.833981 4.996247 7.313972 7.070529 14.138075 13.754691 14.280671 1.783867 0.000000 8.437227 6.253418 12.229654 2.181737 9.609733 4.883410 11.163850 3.303275 12.039295 2.874154 9.805883 4.526213 10.810380 4.209515 7.189300 13.667006 1.106391 11.475882 3.552790 12.963952 2.804099 9.050355 5.418099 10.845415 4.978835 7.103017 7.311435 14.281271 13.785385 14.201400 1.784067 1.779236 0.000000 1.9952515 0.1383001 0.1296615 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7443 LenP2D= 24004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.53D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.329067895041 -730.427463494302 -0.098395599261 -730.601177111680 -0.173713617377 -730.612500030404 -0.011322918724 -730.635842783225 -0.023342752821 -730.636476527052 -0.000633743827 -730.636493058460 -0.000016531408 -730.636507636785 -0.000014578326 -730.636463609734 0.000044027052 -730.636463675005 -0.000000065271 -730.636463809066 -0.000000134061 -730.636463861839 -0.000000052773 -730.636463869611 -0.000000007772 -730.636463869787 -0.000000000176 -730.636463869777 0.000000000010 -730.636463869797 -0.000000000020 -730.636463870 16 7.280783240988e+02 -3.848781393919e+03 1.316417123528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36082221e-02 -1.11720616e+00 2.42995190e-02 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 8 8 6 6 6 6 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 0.031270317 0.040850524 -0.000346121 -0.025127709 0.038832385 -0.000282487 -0.013540420 -0.010375562 -0.002440598 0.013475888 -0.010331579 -0.002428473 -0.001283817 -0.016125106 -0.000066008 -0.008592938 -0.010567508 -0.000193493 0.002661033 -0.000492573 0.000112862 -0.002555757 -0.001032527 0.000102717 0.004805955 0.008046599 0.000292803 -0.004082984 0.008434822 0.000294325 -0.002010164 -0.021355990 0.000315985 0.003676459 -0.024592025 0.000370401 -0.002625181 0.017809115 0.000840519 0.005678733 0.018132899 0.000883148 -0.001536964 0.000951149 0.001199126 -0.007529347 -0.003676116 -0.002963677 0.007565883 -0.003735307 -0.003027286 -0.001624612 -0.005886961 -0.000462002 0.001676387 -0.005981060 -0.000456999 -0.005313136 0.002381349 -0.000310187 0.005373228 0.002313809 -0.000316826 0.007225761 0.000160712 -0.000242950 -0.007302223 0.000343008 -0.000235806 0.003569397 0.005346370 -0.000127161 -0.003661558 0.005413685 -0.000132155 -0.000062970 -0.011026180 0.004489240 -0.000078660 -0.010475331 -0.005112902 -0.005742684 0.002938321 -0.000449781 -0.000952320 -0.006491537 -0.000602429 -0.005921600 -0.003157135 0.006139201 0.000937616 -0.006424436 -0.000555365 0.005709868 0.002911344 -0.000441421 0.005918519 -0.003139157 0.006153797 0.040850524 0.009476800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.655784069613 -730.655923547321 -0.000139477708 -730.655985642407 -0.000062095085 -730.655985714629 -0.000000072223 -730.655985776301 -0.000000061671 -730.655985816995 -0.000000040694 -730.655985819550 -0.000000002555 -730.655985819834 -0.000000000285 -730.655985819827 0.000000000008 -730.655985819863 -0.000000000036 -730.655985820 10 7.269622524668e+02 -3.804204647567e+03 1.294910678069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798464 -18.798462 -10.014963 -9.967273 -9.967270 -9.912655 -9.912654 -9.910567 -9.910567 -9.907492 -9.907491 -9.905456 -9.905455 -9.904035 -9.904033 -9.892095 -9.892095 -1.004853 -0.958794 -0.781551 -0.776156 -0.711955 -0.694057 -0.681403 -0.679435 -0.652616 -0.613630 -0.601459 -0.561972 -0.550575 -0.526149 -0.526135 -0.501819 -0.475895 -0.454922 -0.433379 -0.422247 -0.419793 -0.413887 -0.394662 -0.386138 -0.377323 -0.377089 -0.373392 -0.371954 -0.350250 -0.348759 -0.345326 -0.328035 -0.325672 -0.318141 -0.312721 -0.309691 -0.295170 -0.283574 -0.280207 -0.265739 -0.228424 -0.228083 -0.193524 -0.191234 -0.040584 -0.039600 -0.027558 -0.023902 0.045978 0.058381 0.075910 0.086085 0.097419 0.098187 0.101806 0.102101 0.112621 0.134231 0.134870 0.148636 0.150065 0.153466 0.153587 0.160284 0.164747 0.169052 0.170421 0.175250 0.181615 0.181727 0.189938 0.194935 0.199832 0.214636 0.230449 0.242556 0.243640 0.248129 0.255949 0.264108 0.270166 0.286733 0.288222 0.304419 0.305053 0.311502 0.319132 0.329344 0.333167 0.342472 0.345106 0.348687 0.354555 0.361283 0.361458 0.379866 0.383378 0.386088 0.388584 0.391322 0.395568 0.405033 0.405379 0.411415 0.425105 0.427834 0.430881 0.431078 0.435777 0.443926 0.450856 0.452089 0.492666 0.497750 0.498911 0.507681 0.508355 0.554573 0.591861 0.603825 0.624582 0.631269 0.637999 0.646874 0.658803 0.658817 0.707369 0.722132 0.730359 0.760919 0.775343 0.794265 0.844270 0.857247 0.888577 0.893432 0.897936 0.912704 0.922806 0.938879 0.944093 0.968823 0.971739 1.004426 1.022738 1.030581 1.037350 1.045497 1.050046 1.051997 1.064602 1.076403 1.098644 1.103654 1.126192 1.162712 1.196426 1.230644 1.266857 1.273201 1.279372 1.297830 1.340764 1.363243 1.459097 1.472485 1.780727 1.798991 22.275933 22.303572 22.468426 22.525076 22.530727 22.571583 22.572029 22.609176 22.609448 22.653873 22.655428 22.697659 22.700646 22.778407 22.779716 41.551203 41.564554 29.115306 29.115568 15.959989 15.957041 15.957190 15.956517 15.956660 15.954785 15.954871 15.955007 15.955127 15.955105 15.955254 15.954398 15.954537 15.956209 15.956281 2.455645 2.629072 1.528873 1.540015 1.662498 1.611304 1.590281 1.600874 1.670430 1.628609 1.617126 1.461197 1.511912 1.551554 1.554353 1.296996 1.625507 1.187658 1.333174 1.329948 1.355431 1.431349 1.307848 1.442685 1.201562 1.193450 0.946998 0.919837 1.348337 1.447108 1.211924 1.099269 1.628694 1.500224 1.579419 1.676557 1.665866 1.941069 1.518809 1.554434 1.129764 1.136524 1.616191 1.670906 1.360847 1.375136 1.567061 1.630763 2.114807 2.068527 1.261105 1.283189 1.708129 1.723295 1.163092 1.148419 1.263454 1.086474 1.354829 1.375744 1.303451 1.216673 1.124458 1.839364 1.624409 1.725880 1.382786 1.343507 0.905465 0.897392 1.721551 0.888838 1.216061 1.977522 1.549192 1.374113 1.211626 1.441549 1.206834 1.177807 1.119522 1.393583 1.341125 1.458790 1.609419 1.288738 1.412015 1.366311 1.336055 1.343624 2.265532 1.383528 2.044736 2.104879 1.994162 1.438813 2.077841 1.682473 1.645985 2.086830 1.480389 1.513349 1.745770 2.316203 1.614036 1.448818 2.420279 1.486722 2.106146 2.595985 1.993931 1.567240 1.535656 2.004712 2.142353 2.093423 1.492629 2.168888 2.240928 3.119941 3.357320 2.609965 2.734889 2.951477 1.918936 1.890355 2.288609 2.368781 2.451961 2.298907 2.297487 2.784600 2.754440 2.793155 2.942312 3.119882 2.809304 2.592189 2.807150 2.874345 2.949239 2.973321 2.970991 2.869704 2.986877 2.842618 3.056900 3.015081 2.516829 2.715945 2.528385 2.525837 2.817255 2.712001 2.730991 2.493887 2.622168 2.612159 2.536901 2.549189 3.004165 2.739831 2.729763 3.004677 2.963481 3.044121 5.530599 5.232897 57.409396 57.408739 57.389638 57.410387 57.410240 57.408222 57.408375 57.401144 57.401212 57.383924 57.383925 57.396262 57.396436 57.381927 57.382652 105.845202 105.839514 7.269622524668D+02 PT4111.800S 2017-06-15T11:34:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C 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 -0.229699 -0.232906 0.470490 0.470421 0.374424 0.380709 -0.437187 -0.438673 -0.380137 -0.380747 -0.370275 -0.369356 -0.373539 -0.374522 -0.247334 -0.812684 -0.812593 0.236605 0.237160 0.242089 0.242541 0.244948 0.246843 0.257138 0.258765 0.216253 0.217803 0.223006 0.222767 0.235615 0.222983 0.223200 0.235893 0.00000 -9.91266 -9.91265 -9.91057 -9.91057 -9.90749 -9.90749 -9.90546 -9.90545 -9.90403 -9.90403 -9.89210 -9.89209 -1.00485 -0.95879 -0.78155 -0.77616 -0.71196 -0.69406 -0.68140 -0.67943 -0.65262 -0.61363 -0.60146 -0.56197 -0.55058 -0.52615 -0.52614 -0.50182 -0.47589 -0.45492 -0.43338 -0.42225 -0.41979 -0.41389 -0.39466 -0.38614 -0.37732 -0.37709 -0.37339 -0.37195 -0.35025 -0.34876 -0.34533 -0.32803 -0.32567 -0.31814 -0.31272 -0.30969 -0.29517 -0.28357 -0.28021 -0.26574 -0.22842 -0.22808 -0.19352 -0.19123 -0.04058 -0.03960 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0.18264 0.24427 1.17434 0.81410 0.74959 0.54911 0.90932 0.93820 0.78045 0.03157 0.18265 0.24427 1.17445 0.81419 0.75995 0.63220 0.70857 0.81631 1.00758 0.03865 0.10560 0.15343 1.17420 0.81433 0.72316 0.73066 0.88026 0.92479 0.92449 0.15987 0.24644 0.22975 1.17420 0.81433 0.72316 0.73066 0.88027 0.92478 0.92449 0.15989 0.24642 0.22975 0.51658 0.25514 0.51658 0.25514 0.51583 0.25223 0.51583 0.25223 0.51719 0.24718 0.51719 0.24718 0.51155 0.23289 0.51155 0.23289 0.51349 0.27595 0.51344 0.27608 0.50802 0.26180 0.51147 0.26564 0.50817 0.26236 0.51147 0.26564 0.50801 0.26179 0.50817 0.26237 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 O O C C C C 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 -0.247953 -0.247957 0.440012 0.440011 0.344154 0.344153 -0.422346 -0.422339 -0.326911 -0.326916 -0.344414 -0.344415 -0.373606 -0.373606 -0.210943 -0.807945 -0.807944 0.228280 0.228280 0.231940 0.231940 0.235632 0.235631 0.255562 0.255562 0.210558 0.210481 0.230184 0.222890 0.229475 0.222890 0.230195 0.229464 0.00000 -1.64509549e-04 -1.02981774e+00 -7.20984878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -2.6175 -0.1833 2.6239 -78.1800 -94.0993 -106.8905 -0.0016 -0.0028 0.6399 14.8766 -1.0427 -13.8339 -0.0016 -0.0028 0.6399 0.0703 26.0304 -5.0640 0.0254 13.9109 -2.3790 0.0316 12.2780 -1.9853 0.0037 -8917.1333 -719.5287 -138.1221 0.5845 -0.1293 0.6416 -13.6497 -0.1106 -23.4139 -1669.1777 -1812.3782 -171.8776 9.1760 -0.0214 0.2475 0 -730.6559858 4.875E-9 2.287E-6 11.0604041,-0.7752394,-10.2851647,-0.0011597,-0.0020612,0.4757796 C01 [X(C15H16O2)] -0.0001645 -1.0298177 -0.0720985 @ -0.000000304 -0.000000347 0.000001169 -0.000000494 -0.000001349 -0.000003703 -0.000003956 0.000006416 0.000001593 0.000004265 0.000006662 0.000001445 -0.000000717 0.000004081 -0.000002076 0.000000617 0.000002509 0.000000682 0.000002424 -0.000000949 0.000001681 -0.000002718 -0.000000878 0.000002003 -0.000001909 -0.000002283 -0.000002063 0.000002021 -0.000002254 -0.000002507 -0.000002656 -0.000002589 0.000001632 0.000001803 -0.000001317 0.000001070 0.000003575 0.000000141 -0.000004096 -0.000003537 0.000000324 -0.000003502 0.000001431 0.000000847 -0.000002922 0.000003364 0.000001404 0.000002109 -0.000003359 0.000001442 0.000001985 -0.000000023 -0.000001346 0.000004096 -0.000000159 -0.000001367 0.000004114 0.000000570 -0.000000072 -0.000003617 -0.000000558 -0.000000037 -0.000003656 -0.000000553 -0.000000229 0.000002484 -0.000000625 -0.000000314 0.000002275 0.000000036 0.000000350 -0.000004797 -0.000000016 0.000000363 -0.000004687 0.000001331 0.000001913 0.000000953 0.000000180 -0.000001878 0.000000597 0.000000264 -0.000002023 0.000000365 -0.000001696 -0.000002040 0.000003100 0.000000177 -0.000000474 0.000000343 0.000001697 -0.000002102 0.000002949 -0.000000257 -0.000001939 0.000000500 -0.000000217 -0.000000664 0.000000483 212.15929999999992 AuxInfo=1/0/N:16,17,7,9,8,10,11,13,12,14,15,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s1s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000087013 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,7,9,8,10,11,13,12,14,15,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s1s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5924.inp" -scrdir="/scratch/" chk=000087013-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 000087013 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 16 16 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 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| 0.000029 0.000009 0.082091 0.025210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.269136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.6757197322 202 472 202 61 61 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 33 33 33 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,7,9,8,10,11,13,12,14,15,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s1s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258871 0.000000 4.257860 6.415708 0.000000 6.415710 4.257866 10.196211 0.000000 1.409678 3.589181 2.851715 7.570394 0.000000 3.589181 1.409679 7.570391 2.851719 4.823218 0.000000 3.768562 5.682408 1.413863 9.145731 2.441895 6.677153 0.000000 5.682419 3.768566 9.145735 1.413863 6.677162 2.441898 8.007428 0.000000 3.685832 5.943537 1.422963 10.007849 2.440201 7.237063 2.427643 9.108240 0.000000 5.943531 3.685835 10.007844 1.422961 7.237059 2.440202 9.108230 2.427641 9.624376 0.000000 2.503712 4.278311 2.472909 7.774404 1.415167 5.263182 1.416164 6.683536 2.822051 7.696961 0.000000 4.278327 2.503717 7.774412 2.472907 5.263195 1.415168 6.683539 1.416163 7.696976 2.822046 5.328072 0.000000 2.384203 4.631820 2.468221 8.790473 1.415673 5.972879 2.815160 7.989084 1.405798 8.316520 2.452464 6.573448 0.000000 4.631812 2.384205 8.790467 2.468222 5.972873 1.415673 7.989072 2.815159 8.316520 1.405799 6.573431 2.452460 6.981049 0.000000 1.444004 1.444009 5.138505 5.138525 2.431977 2.431991 4.288829 4.288853 4.870600 4.870613 2.874082 2.874109 3.701102 3.701112 0.000000 5.776338 7.929753 1.519214 11.641900 4.370899 9.062335 2.560383 10.544303 2.558030 11.502068 3.869716 9.197416 3.857699 10.300371 6.632135 0.000000 7.929754 5.776343 11.641899 1.519214 9.062337 4.370903 10.544299 2.560384 11.502072 2.558029 9.197408 3.869714 10.300375 3.857700 6.632156 13.066207 0.000000 4.664175 6.379166 2.173293 9.498021 3.430196 7.225373 1.096675 8.266817 3.425979 9.614154 2.169108 7.026932 3.911790 8.592670 4.942491 2.767930 10.826536 0.000000 6.379183 4.664180 9.498029 2.173294 7.225388 3.430200 8.266822 1.096676 9.614169 3.425978 7.026936 2.169108 8.592687 3.911791 4.942518 10.826543 2.767931 8.384416 0.000000 4.546869 6.793738 2.181791 10.944256 3.429694 8.134511 3.424786 10.102255 1.096888 10.477078 3.918901 8.686785 2.163102 9.133863 5.828920 2.760418 12.450336 4.337673 10.648681 0.000000 6.793726 4.546870 10.944247 2.181789 8.134502 3.429694 10.102241 3.424784 10.477073 1.096887 8.686766 3.918896 9.133858 2.163102 5.828930 12.450329 2.760417 10.648663 4.337671 11.280310 0.000000 2.804508 4.027890 3.451706 7.045866 2.197464 4.761993 2.170833 5.860303 3.916432 7.138088 1.094667 4.573211 3.455266 6.145842 2.588695 4.730710 8.410095 2.477313 6.096127 5.013317 8.177700 0.000000 4.027919 2.804513 7.045884 3.451702 4.762019 2.197464 5.860315 2.170829 7.138114 3.916426 4.573222 1.094667 6.145870 3.455262 2.588728 8.410111 4.730706 6.096131 2.477310 8.177729 5.013311 3.700403 0.000000 2.557544 4.615917 3.466488 8.869402 2.164630 6.017779 3.909114 8.223353 2.187895 8.227920 3.433926 6.827887 1.094131 6.843263 3.997595 4.744711 10.388568 5.005673 8.936634 2.513170 8.947185 4.350062 6.565950 0.000000 4.615905 2.557548 8.869396 3.466488 6.017771 2.164630 8.223341 3.909114 8.227920 2.187894 6.827869 3.433924 6.843262 1.094131 3.997601 10.388565 4.744709 8.936618 5.005673 8.947190 2.513166 6.565921 4.350061 6.536713 0.000000 2.114281 2.114298 5.184954 5.185718 2.751770 2.752266 4.209774 4.210500 5.095720 5.096404 2.855382 2.855997 4.066000 4.066546 1.113917 6.622396 6.623215 4.731481 4.732190 6.094497 6.095175 2.377376 2.377800 4.491222 4.491643 0.000000 2.114421 2.114419 5.174179 5.173486 2.745397 2.744948 4.199537 4.198887 5.086529 5.085899 2.846997 2.846460 4.059069 4.058564 1.113956 6.610088 6.609343 4.721361 4.720735 6.085529 6.084899 2.371981 2.371645 4.486431 4.486041 1.829037 0.000000 6.251654 8.427447 2.181497 12.203196 4.881234 9.592729 3.286595 11.136196 2.891876 12.018216 4.512806 9.782487 4.220483 10.794205 7.178117 1.106587 13.636728 3.526287 11.444549 2.838005 12.943769 5.399265 9.026141 4.995988 10.834220 7.313408 7.071635 0.000000 6.290705 8.324240 2.180672 11.785892 4.889166 9.346826 2.669847 10.605759 3.477125 11.777886 4.084181 9.315696 4.648051 10.651489 6.950584 1.103712 13.157916 2.415498 10.777234 3.831223 12.770811 4.748135 8.439857 5.622923 10.845319 6.836644 6.830484 1.783871 0.000000 6.253404 8.436930 2.181734 12.229327 4.883377 9.609423 3.303030 11.163488 2.874421 12.039006 4.526021 9.805524 4.209678 10.810107 7.189041 1.106394 13.666676 3.552403 11.475491 2.804605 12.963685 5.417841 9.049955 4.979091 10.845187 7.101846 7.311946 1.779236 1.784062 0.000000 8.324256 6.290712 11.785909 2.180672 9.346844 4.889172 10.605774 2.669856 11.777906 3.477119 9.315707 4.084186 10.651508 4.648048 6.950615 13.157934 1.103713 10.777246 2.415513 12.770833 3.831212 8.439861 4.748140 10.845336 5.622917 6.837378 6.829848 13.755135 13.157056 13.784999 0.000000 8.427135 6.251648 12.202846 2.181495 9.592403 4.881206 11.135804 3.286342 12.017914 2.892148 9.782093 4.512605 10.793921 4.220652 7.177886 13.636377 1.106590 11.444120 3.525887 12.943495 2.838519 9.025689 5.398989 10.833980 4.996247 7.313971 7.070529 14.138075 13.754691 14.280671 1.783867 0.000000 8.437227 6.253419 12.229655 2.181736 9.609733 4.883411 11.163850 3.303275 12.039295 2.874154 9.805883 4.526212 10.810380 4.209515 7.189300 13.667005 1.106391 11.475882 3.552790 12.963952 2.804099 9.050355 5.418099 10.845415 4.978834 7.103017 7.311435 14.281271 13.785384 14.201400 1.784068 1.779236 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,7,9,8,10,11,13,12,14,15,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s3;s4;s5s7;s6s8;s5s9;s6s10;s1s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9952513 0.1383001 0.1296615 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= 9045 NPrTT= 46158 LenC2= 7443 LenP2D= 24004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.53D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.375046004514 -730.460967084731 -0.085921080216 -730.620862758299 -0.159895673568 -730.634253478343 -0.013390720044 -730.654989187049 -0.020735708706 -730.655853273190 -0.000864086141 -730.655885040779 -0.000031767589 -730.655900366907 -0.000015326128 -730.655989745897 -0.000089378990 -730.655989738635 0.000000007262 -730.655989916087 -0.000000177452 -730.655989948960 -0.000000032873 -730.655989955471 -0.000000006511 -730.655989955769 -0.000000000298 -730.655989955791 -0.000000000021 -730.655989955805 -0.000000000014 -730.655989956 16 7.269622035078e+02 -3.804204519386e+03 1.294910606190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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=214389244. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 4.47D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.34D+02 2.26D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 5.30D-01 8.09D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.93D-04 1.66D-03. 68 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.23D-08 1.49D-05. 11 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.90D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.29D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.806 0.000 163.877 0.012 -0.326 80.428 424.794 0.000 352.151 0.027 -0.965 121.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1565.700S 2017-06-16T17:25:32.000+02:00 -18.79846 -18.79846 -10.01496 -9.96727 -9.96727 -9.91266 -9.91266 -9.91057 -9.91057 -9.90749 -9.90749 -9.90546 -9.90546 -9.90404 -9.90403 -9.89210 -9.89210 -1.00485 -0.95879 -0.78155 -0.77616 -0.71196 -0.69406 -0.68140 -0.67943 -0.65262 -0.61363 -0.60146 -0.56197 -0.55058 -0.52615 -0.52614 -0.50182 -0.47590 -0.45492 -0.43338 -0.42225 -0.41979 -0.41389 -0.39466 -0.38614 -0.37732 -0.37709 -0.37339 -0.37195 -0.35025 -0.34876 -0.34533 -0.32804 -0.32567 -0.31814 -0.31272 -0.30969 -0.29517 -0.28357 -0.28021 -0.26574 -0.22842 -0.22808 -0.19352 -0.19124 -0.04059 -0.03960 -0.02756 -0.02390 0.04598 0.05838 0.07591 0.08608 0.09742 0.09818 0.10180 0.10210 0.11262 0.13423 0.13487 0.14864 0.15006 0.15346 0.15358 0.16028 0.16475 0.16905 0.17042 0.17525 0.18161 0.18172 0.18994 0.19494 0.19983 0.21464 0.23045 0.24255 0.24363 0.24812 0.25595 0.26411 0.27016 0.28673 0.28820 0.30442 0.30505 0.31148 0.31913 0.32934 0.33317 0.34248 0.34510 0.34868 0.35456 0.36128 0.36145 0.37987 0.38338 0.38608 0.38858 0.39133 0.39556 0.40503 0.40537 0.41142 0.42510 0.42783 0.43088 0.43108 0.43578 0.44392 0.45086 0.45208 0.49266 0.49775 0.49891 0.50768 0.50835 0.55456 0.59186 0.60382 0.62458 0.63127 0.63800 0.64687 0.65886 0.65887 0.70737 0.72212 0.73035 0.76092 0.77534 0.79426 0.84427 0.85725 0.88858 0.89343 0.89793 0.91270 0.92280 0.93886 0.94409 0.96882 0.97173 1.00442 1.02274 1.03058 1.03738 1.04552 1.05005 1.05199 1.06460 1.07640 1.09863 1.10365 1.12618 1.16271 1.19642 1.23064 1.26685 1.27320 1.27936 1.29783 1.34075 1.36324 1.45910 1.47248 1.78073 1.79899 22.27593 22.30357 22.46842 22.52508 22.53073 22.57158 22.57203 22.60918 22.60945 22.65387 22.65543 22.69766 22.70064 22.77841 22.77971 41.55120 41.56455 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 O O C C C C 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 -0.247950 -0.247954 0.440004 0.440002 0.344132 0.344130 -0.422358 -0.422350 -0.326906 -0.326911 -0.344402 -0.344402 -0.373619 -0.373619 -0.210953 -0.807942 -0.807941 0.228297 0.228297 0.231938 0.231938 0.235637 0.235636 0.255574 0.255574 0.210561 0.210484 0.230181 0.222893 0.229476 0.222892 0.230193 0.229465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.247950 -0.247954 0.440004 0.440002 0.344132 0.344130 -0.194061 -0.194053 -0.094968 -0.094973 -0.108764 -0.108765 -0.118045 -0.118045 0.210092 -0.125392 -0.125391 0.00000 -1.19200432e-05 1.03229274e+00 5.40455776e-03 2.74805890e+02 6.03611178e-05 1.63876830e+02 1.18994475e-02 -3.25777062e-01 8.04284526e+01 -6.6251 -0.0010 -0.0007 -0.0006 2.7998 8.1104 21.8967 39.1020 45.1396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8415 39.0800 45.1383 46.6318 57.4701 60.9259 140.2004 149.7922 159.0239 177.8867 199.6186 299.8862 326.4620 326.9751 334.1618 412.2052 412.9766 418.8528 431.6703 502.2593 506.3652 519.9837 540.9480 634.8060 635.2166 708.0325 708.4705 709.2924 765.8843 799.5257 803.7790 810.4747 829.9744 830.5245 851.4083 925.3517 926.5839 964.6545 964.8107 984.6261 984.7515 1005.7736 1007.0069 1017.1346 1035.6237 1047.0968 1047.1281 1097.4663 1121.2492 1122.6733 1180.9665 1187.4867 1198.5794 1205.4629 1221.3839 1222.9933 1249.0986 1306.6448 1307.8284 1367.9262 1372.5855 1391.7118 1399.0886 1399.3915 1415.0494 1415.6997 1471.1483 1471.1627 1477.6418 1477.6700 1487.1240 1502.3664 1510.3813 1586.1823 1587.6067 1627.6484 1628.9090 2899.1423 2959.0233 2974.4415 2974.5463 3051.5739 3051.5848 3081.8330 3081.8444 3124.5951 3124.6387 3126.6242 3126.8953 3156.4035 3156.6826 3167.7052 3167.7460 3.8191 4.2398 4.5573 2.2696 1.0867 1.3517 3.7457 4.2229 4.5845 2.3482 6.0477 3.1692 4.3091 4.2446 2.7998 2.9091 2.9255 3.9162 6.0115 2.4641 2.4912 5.0347 6.0911 6.6903 6.8985 4.6111 3.2290 3.0468 5.0231 1.4180 1.3997 5.8493 1.3485 1.3535 7.2309 1.3259 1.3249 1.3445 1.3447 1.4680 1.4803 2.6468 2.6186 6.3886 6.6354 1.5305 1.5304 1.4528 1.2697 1.2637 1.4723 1.1450 1.0476 1.9822 2.5678 3.6742 5.6172 1.2858 1.2923 3.3046 5.0470 1.3767 1.2478 1.2729 3.4698 3.4598 1.0457 1.0457 1.0987 1.0986 1.2552 2.6340 2.0001 6.4828 6.4065 6.4350 6.4145 1.0490 1.1118 1.0372 1.0372 1.0977 1.0977 1.0985 1.0985 1.0891 1.0892 1.0889 1.0889 1.0947 1.0946 1.0954 1.0954 0.0010 0.0038 0.0055 0.0029 0.0021 0.0030 0.0434 0.0558 0.0683 0.0438 0.1420 0.1679 0.2706 0.2674 0.1842 0.2912 0.2940 0.4048 0.6600 0.3662 0.3764 0.8021 1.0502 1.5885 1.6400 1.3619 0.9549 0.9031 1.7360 0.5341 0.5328 2.2638 0.5473 0.5501 3.0883 0.6689 0.6702 0.7372 0.7375 0.8385 0.8458 1.5775 1.5645 3.8941 4.1930 0.9887 0.9887 1.0310 0.9405 0.9385 1.2098 0.9513 0.8867 1.6971 2.2569 3.2379 5.1638 1.2934 1.3023 3.6433 5.6022 1.5710 1.4391 1.4687 4.0936 4.0855 1.3334 1.3334 1.4134 1.4133 1.6355 3.5028 2.6883 9.6100 9.5138 10.0444 10.0278 5.1947 5.7357 5.4067 5.4071 6.0227 6.0227 6.1471 6.1471 6.2647 6.2653 6.2719 6.2729 6.4257 6.4266 6.4760 6.4763 0.1408 0.0000 0.1735 0.0000 0.8253 0.0012 1.2932 0.0000 0.1551 15.3014 0.8055 0.4997 0.0006 8.3953 1.0427 0.0001 0.0014 0.0274 0.3481 0.0031 41.8094 0.1331 0.1830 0.8795 0.0040 7.6759 1.3329 0.4914 1.8173 0.0103 89.2651 4.7216 0.0044 64.2278 2.0967 0.0015 1.2506 0.0027 1.7155 23.2586 0.8089 49.1516 0.1123 365.2970 13.8770 0.0237 22.7098 4.8991 0.1405 29.1412 364.6054 0.0042 2.3531 459.3120 0.2118 27.4368 3.2211 6.7162 0.1634 0.6797 1.8023 78.1093 1.3140 41.5472 7.9373 0.1919 0.2241 24.9014 5.8146 21.8879 5.2413 288.2008 14.8646 13.7674 12.0009 60.7165 0.0889 26.8539 63.3876 89.9139 5.9080 0.3181 46.2728 3.7599 35.9206 0.0131 28.6968 58.6519 0.8130 24.2043 19.1990 0.2215 6.8187 8 8 6 6 6 6 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 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.05 0.22 0.00 -0.05 0.22 -0.10 -0.10 -0.28 0.00 0.00 -0.07 0.09 0.09 -0.29 0.00 0.00 -0.07 0.10 -0.10 -0.28 -0.09 0.09 -0.29 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.09 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