Gaussian 09 GINC-KIMIK2071 CBGUSER 000296156 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.2396999999999 0 1 AuxInfo=1/0/N:12,13,9,10,6,7,5,8,11,3,4,2,1/CRV:9.3,12.1/rA:31SS1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s3;s6;s7;s1s2s4;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4189.inp" -scrdir="/scratch/" chk=000296156.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296156 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 32 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 8 11 11 5 6 8 5 7 11 14 15 9 16 17 10 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 1.8296 1.7654 1.6524 1.494 1.4994 1.4773 1.4967 1.4918 1.3468 1.1171 1.1194 1.5398 1.1116 1.1137 1.5372 1.1194 1.1116 1.1156 1.1093 1.5247 1.1085 1.1092 1.5247 1.1118 1.106 1.0949 1.0951 1.1011 1.0979 1.0971 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 5 5 7 3 3 3 4 4 14 3 3 3 9 9 16 4 4 4 10 10 18 1 1 1 3 3 20 6 6 6 12 12 22 7 7 7 13 13 24 1 1 2 9 9 9 26 26 27 10 10 10 29 29 30 1 3 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 11 6 8 8 7 11 11 4 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 3 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 107.2067 112.1593 110.7978 113.1023 116.4235 121.6995 121.8596 108.2157 109.8192 113.9448 108.798 108.1666 107.785 110.8559 112.4276 107.859 109.6719 108.8224 107.0553 110.7376 109.6675 108.9468 110.01 111.226 106.1391 107.662 107.0424 108.9915 109.2693 115.4531 108.116 112.4244 108.5628 110.2013 110.0011 109.5487 105.8905 110.7029 109.41 110.6931 109.8602 110.2146 105.8437 113.8098 120.4382 125.7101 112.0104 111.4968 110.8104 107.7691 106.9967 107.5286 111.5601 110.9255 112.2064 106.9071 107.5905 107.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 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 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 20 21 2 4 4 14 15 4 14 15 9 16 17 9 16 17 1 20 21 1 20 21 3 14 15 3 14 15 10 18 19 10 18 19 1 2 1 2 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -17.7776 -135.1548 108.1372 171.1172 -11.1046 153.6716 35.0387 -85.9786 -78.8917 162.4754 41.4581 -165.505 71.3365 -46.4605 68.2992 -54.8593 -172.6563 61.4519 177.3738 -60.5396 -171.6298 -55.7079 66.3787 -133.9827 -14.7032 102.1225 44.5276 163.8072 -79.3671 -85.1401 153.267 37.4946 96.3521 -25.2408 -141.0132 -2.0136 175.4829 176.4158 -6.0878 66.2874 -171.7811 -56.2296 -168.9784 -47.0469 68.5046 -52.175 69.7565 -174.6921 176.9824 -61.8043 54.4607 -61.6264 59.5869 175.8519 55.6833 176.8967 -66.8384 63.6655 -175.4713 -55.7369 -57.4456 63.4176 -176.848 -173.45 -52.5869 67.1476 60.0495 179.1185 -60.7662 -60.8974 58.1716 178.2869 -177.1505 -58.0815 62.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35836 LenC2= 6853 LenP2D= 21705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.34D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00274 0.00318 0.00386 0.00430 0.00499 0.00590 0.00895 0.01017 0.01220 0.01799 0.03423 0.03643 0.04010 0.04210 0.04424 0.04780 0.04858 0.05011 0.05265 0.05419 0.05514 0.05573 0.05593 0.05654 0.06261 0.06491 0.07101 0.08116 0.09001 0.09501 0.10398 0.10466 0.10721 0.11169 0.11836 0.11994 0.12499 0.12727 0.13462 0.15209 0.15890 0.15996 0.16028 0.16123 0.16158 0.16659 0.18424 0.18623 0.19992 0.21682 0.22101 0.22386 0.22887 0.24733 0.26023 0.28508 0.28673 0.28838 0.29957 0.30161 0.31060 0.31720 0.31824 0.31941 0.32077 0.32156 0.32294 0.32433 0.32522 0.32573 0.32721 0.32735 0.32826 0.33075 0.33213 0.33565 0.33952 0.34045 0.34206 0.34284 0.34516 0.34585 0.35899 0.39150 0.46967 0.55005 RFO step: Lambda=-6.36878087D-08. 1 2 0.00109294 0.00000063 0.00000036 0.00000012 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 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 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 3.75550 3.47899 3.23789 2.72824 2.80704 2.70419 2.86694 2.81194 2.59869 2.08400 2.09686 2.94018 2.09391 2.09348 2.92235 2.08696 2.09476 2.07839 2.08181 2.91716 2.09586 2.09123 2.91631 2.08933 2.09435 2.09308 2.08803 2.08315 2.08932 2.08732 2.09157 1.78577 2.12326 1.97323 2.08449 2.01154 2.16780 2.09512 2.01504 1.92027 1.89659 1.85276 1.87978 1.89603 2.07353 1.85056 1.86675 1.89385 1.90855 1.85934 1.97314 1.88029 1.87828 1.90917 1.92637 1.89448 1.95666 1.82976 1.82014 1.95696 1.95377 1.93834 2.00996 1.86230 1.90853 1.89881 1.91863 1.85894 1.94258 1.88962 1.91956 1.91995 1.91735 1.87331 2.00459 2.09949 2.17858 1.93582 1.93192 1.94857 1.87852 1.89332 1.87305 1.93467 1.93696 1.94633 1.88012 1.88282 1.88032 -0.43838 -2.56560 1.67886 3.12505 0.01654 1.47841 -0.61764 -2.69148 -1.18934 2.99779 0.92396 -1.49171 2.65626 0.67709 1.14685 -0.98835 -2.96752 1.01678 3.06956 -1.02168 -1.66253 0.39024 2.58219 -2.58577 -0.45321 1.57505 0.69787 2.83043 -1.42449 -1.45099 2.72058 0.68089 1.55493 -0.55668 -2.59637 -0.13455 3.04361 -3.12769 0.05047 1.43184 -2.74237 -0.73831 -2.73792 -0.62894 1.37511 -0.71639 1.39259 -2.88655 -3.12689 -1.01464 1.02725 -1.03173 1.08052 3.12241 1.05157 -3.11937 -1.07747 0.99331 3.07728 -1.12048 -1.09563 0.98833 3.07376 -3.12502 -1.04106 1.04437 1.05364 -3.14103 -1.04450 -1.04075 1.04777 -3.13889 -3.09922 -1.01070 1.08583 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00002 -0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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0.00093 0.00087 0.00087 0.00052 0.00061 0.00052 0.00080 0.00088 0.00080 0.00061 0.00089 0.00059 0.00038 0.00066 0.00036 -0.00142 -0.00146 -0.00152 -0.00120 -0.00124 -0.00130 -0.00006 -0.00012 -0.00010 -0.00022 -0.00027 -0.00025 0.00007 -0.00041 0.00027 -0.00021 -0.00056 -0.00054 -0.00050 -0.00062 -0.00060 -0.00057 -0.00048 -0.00046 -0.00043 0.00010 0.00009 0.00005 0.00018 0.00018 0.00013 0.00010 0.00010 0.00005 0.00002 0.00012 0.00004 0.00005 0.00015 0.00007 0.00007 0.00017 0.00009 0.00012 0.00010 0.00008 0.00010 0.00008 0.00006 0.00010 0.00008 0.00006 3.75513 3.47902 3.23775 2.72818 2.80700 2.70428 2.86716 2.81196 2.59856 2.08400 2.09686 2.94009 2.09393 2.09350 2.92231 2.08697 2.09474 2.07843 2.08184 2.91712 2.09590 2.09121 2.91631 2.08931 2.09436 2.09307 2.08806 2.08317 2.08932 2.08733 2.09158 1.78559 2.12326 1.97332 2.08451 2.01152 2.16808 2.09483 2.01508 1.92017 1.89673 1.85283 1.87964 1.89600 2.07341 1.85059 1.86670 1.89382 1.90865 1.85942 1.97319 1.88033 1.87828 1.90916 1.92632 1.89444 1.95671 1.82994 1.82019 1.95698 1.95365 1.93817 2.01009 1.86221 1.90858 1.89882 1.91848 1.85899 1.94262 1.88963 1.91949 1.91992 1.91741 1.87331 2.00470 2.09957 2.17840 1.93603 1.93182 1.94852 1.87854 1.89322 1.87307 1.93465 1.93696 1.94639 1.88011 1.88283 1.88028 -0.43961 -2.56701 1.67755 3.12644 0.01750 1.47958 -0.61653 -2.69036 -1.18841 2.99866 0.92483 -1.49119 2.65687 0.67761 1.14765 -0.98747 -2.96673 1.01739 3.07045 -1.02110 -1.66215 0.39090 2.58254 -2.58719 -0.45467 1.57353 0.69667 2.82919 -1.42580 -1.45105 2.72047 0.68079 1.55471 -0.55695 -2.59663 -0.13449 3.04319 -3.12742 0.05026 1.43129 -2.74291 -0.73882 -2.73854 -0.62954 1.37454 -0.71687 1.39212 -2.88698 -3.12679 -1.01455 1.02730 -1.03154 1.08069 3.12254 1.05168 -3.11927 -1.07742 0.99333 3.07740 -1.12044 -1.09558 0.98849 3.07383 -3.12495 -1.04089 1.04446 1.05376 -3.14093 -1.04442 -1.04065 1.04785 -3.13882 -3.09912 -1.01062 1.08589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.004129 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 8 11 11 5 6 8 5 7 11 14 15 9 16 17 10 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 1.9873 1.841 1.7134 1.4437 1.4854 1.431 1.5171 1.488 1.3752 1.1028 1.1096 1.5559 1.1081 1.1078 1.5464 1.1044 1.1085 1.0998 1.1016 1.5437 1.1091 1.1066 1.5432 1.1056 1.1083 1.1076 1.1049 1.1024 1.1056 1.1046 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 5 5 7 3 3 3 4 4 14 3 3 3 9 9 16 4 4 4 10 10 18 1 1 1 3 3 20 6 6 6 12 12 22 7 7 7 13 13 24 1 1 2 9 9 9 26 26 27 10 10 10 29 29 30 1 3 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 11 6 8 8 7 11 11 4 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 3 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 102.317 121.6541 113.0575 119.4324 115.2525 124.2058 120.0418 115.4532 110.0234 108.6666 106.1551 107.7037 108.6346 118.8043 106.0292 106.9568 108.5098 109.3519 106.5322 113.0527 107.7328 107.6176 109.3871 110.3731 108.5455 112.1082 104.8376 104.2864 112.1253 111.9425 111.0585 115.162 106.7022 109.3507 108.794 109.9292 106.5094 111.3014 108.2672 109.9827 110.0051 109.8561 107.333 114.8543 120.2922 124.8236 110.9142 110.691 111.6447 107.6311 108.4792 107.318 110.8482 110.9798 111.5166 107.7228 107.8776 107.7345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 8 8 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 3 3 3 3 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 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 20 21 2 4 4 14 15 4 14 15 9 16 17 9 16 17 1 20 21 1 20 21 3 14 15 3 14 15 10 18 19 10 18 19 1 2 1 2 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -25.1171 -146.9983 96.1914 179.0523 0.9477 84.7064 -35.3883 -154.2103 -68.1442 171.761 52.939 -85.469 152.1926 38.7944 65.71 -56.6284 -170.0266 58.2573 175.8727 -58.5382 -95.2562 22.3592 147.9484 -148.1536 -25.967 90.2438 39.9853 162.1718 -81.6174 -83.1356 155.8779 39.0121 89.0912 -31.8953 -148.7611 -7.7094 174.3857 -179.2034 2.8918 82.0385 -157.1261 -42.3023 -156.8712 -36.0358 78.788 -41.0461 79.7893 -165.3869 -179.1576 -58.1348 58.857 -59.1136 61.9092 178.901 60.2507 -178.7265 -61.7347 56.9127 176.315 -64.1987 -62.775 56.6272 176.1136 -179.0504 -59.6481 59.8382 60.3692 -179.9678 -59.8454 -59.6304 60.0327 -179.8449 -177.5721 -57.909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.2396999999999 AuxInfo=1/0/N:12,13,9,10,6,7,5,8,11,3,4,2,1/CRV:9.3,12.1/rA:31SS1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s3;s6;s7;s1s2s4;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.864058 0.000000 2.677683 4.461585 0.000000 2.709222 2.672556 2.422854 0.000000 3.038268 4.052761 1.494020 1.496706 0.000000 4.070267 5.936790 1.499386 3.725092 2.483972 0.000000 4.116381 3.102750 3.651867 1.491797 2.540231 4.715654 0.000000 1.829635 4.405079 1.477267 3.058455 2.445760 2.483684 4.515123 0.000000 4.609547 6.649420 2.502581 4.823414 3.828551 1.539763 5.844739 3.061548 0.000000 4.924038 3.761685 4.673204 2.492445 3.292135 5.680144 1.537166 5.372300 6.985993 0.000000 1.765444 1.652450 2.853938 1.346820 2.484454 4.338474 2.482021 2.894032 5.170179 3.359318 0.000000 4.946430 6.501039 3.067801 4.942624 4.306480 2.546907 5.750201 3.828445 1.524712 7.096294 5.238351 0.000000 6.361370 4.831191 5.958420 3.838959 4.603426 6.828619 2.518862 6.802690 8.108847 1.524691 4.705974 8.067198 0.000000 4.115522 4.803423 2.147487 2.136708 1.117086 2.566789 2.554034 3.395087 3.975674 3.265766 3.366723 4.349890 4.312394 0.000000 3.239911 4.432572 2.200572 2.130206 1.119358 3.015814 3.132181 2.636501 4.436277 3.398801 2.917941 5.175760 4.792622 1.806851 0.000000 4.484671 6.555154 2.180722 4.284986 2.871503 1.111595 5.315427 2.749630 2.181484 6.045068 4.908564 3.493727 7.237806 2.973161 2.996357 0.000000 4.799638 6.223324 2.124310 3.812052 2.607460 1.113698 4.472271 3.418520 2.172032 5.436107 4.686734 2.725678 6.394429 2.203824 3.272597 1.789456 0.000000 4.358770 2.666671 4.307391 2.145348 3.443155 5.454432 1.119383 5.069041 6.398252 2.189401 2.625231 6.080125 2.786109 3.544793 4.107096 6.170431 5.242022 0.000000 4.766235 4.068154 3.661591 2.130225 2.647614 4.422474 1.111566 4.810979 5.531582 2.199020 3.294782 5.342276 2.754096 2.212218 3.405790 5.082041 3.935801 1.783350 0.000000 2.405965 5.073909 2.124785 3.992475 3.412245 2.701418 5.412631 1.115631 2.669756 6.396458 3.702542 3.419131 7.790919 4.243110 3.706152 3.022459 3.738783 5.861430 5.627467 0.000000 2.428799 5.019979 2.195766 3.597745 2.783985 2.874318 5.033592 1.109290 3.617460 5.622122 3.522113 4.662059 7.096257 3.710353 2.514430 2.692935 3.828758 5.718319 5.369157 1.801326 0.000000 5.642471 7.724977 3.445218 5.768748 4.636472 2.164788 6.718706 3.989163 1.108483 7.789962 6.213392 2.170173 8.857943 4.625470 5.141100 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74108 1.22728 0.97838 1.00678 1.09367 0.79610 1.79237 1.79786 1.80596 0.21136 0.21066 0.20929 0.62999 0.69758 0.80156 0.32055 0.56892 0.73731 0.74101 1.22740 0.97696 1.00950 1.05970 0.88136 1.79756 1.80185 1.79832 0.21206 0.21104 0.21207 0.67566 0.73549 0.68184 0.55122 0.68560 0.69188 1.15947 0.83079 0.83626 0.76099 0.88905 0.91227 1.18973 0.08090 0.07945 0.36014 1.15920 0.83109 0.82640 0.63861 1.03159 0.95684 1.09028 0.17923 -0.05765 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0.51503 0.27760 -2.7969 -6.1180 2.0589 7.0350 -90.6595 -105.5252 -94.9616 -7.9370 -2.2369 1.6666 6.3892 -8.4764 2.0872 -7.9370 -2.2369 1.6666 -41.3146 -119.4952 -18.4393 -28.1795 -39.7011 -1.2739 -10.0735 -29.7109 -5.5008 0.6785 -3392.3519 -1570.5713 -517.3632 -79.7464 67.1366 -70.2806 -45.4143 56.1517 -55.5193 -842.2939 -660.5635 -341.8583 -13.5822 24.4722 -20.9888 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 0 200.2396999999999 AuxInfo=1/0/N:12,13,9,10,6,7,5,8,11,3,4,2,1/CRV:9.3,12.1/rA:31SS1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s3;s6;s7;s1s2s4;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996124 0.000000 2.852686 4.722994 0.000000 2.798995 2.741890 2.503726 0.000000 3.180054 4.164972 1.443722 1.517119 0.000000 3.736534 5.434695 1.485424 3.379782 2.557671 0.000000 4.192355 3.101573 3.765277 1.488015 2.538104 4.422564 0.000000 1.987325 4.597193 1.430996 3.053298 2.397993 2.518590 4.511042 0.000000 3.720576 5.040957 2.618077 3.667720 3.472858 1.555875 4.619475 3.263050 0.000000 4.971489 3.720998 4.704769 2.531364 3.309488 5.628597 1.546439 5.287287 6.037634 0.000000 1.841000 1.713420 3.031970 1.375167 2.557034 3.902362 2.480751 2.983233 3.843258 3.335834 0.000000 4.280151 4.590405 3.422779 3.432900 3.691047 2.616512 3.926879 4.263018 1.543696 5.460374 3.738858 0.000000 6.416925 4.724039 6.063003 3.887610 4.661328 6.813503 2.550885 6.769999 7.126610 1.543245 4.680670 6.300076 0.000000 4.212538 4.841951 2.095430 2.109233 1.102807 2.701982 2.532875 3.343726 3.674933 3.334586 3.384338 3.659692 4.431358 0.000000 3.456659 4.542141 2.083511 2.134645 1.109608 3.427204 3.022836 2.595534 4.476306 3.276843 2.994107 4.791429 4.698854 1.797060 0.000000 4.240112 6.335023 2.084042 4.359824 3.384872 1.108052 5.477817 2.729497 2.177876 6.605492 4.772065 3.511480 7.832852 3.569615 4.055584 0.000000 4.625658 5.927478 2.096099 3.606401 2.681129 1.107823 4.331107 3.403857 2.188683 5.514181 4.437918 2.737658 6.533998 2.356048 3.570355 1.775851 0.000000 4.402480 2.615493 4.460818 2.105911 3.425299 4.948623 1.104370 5.095701 4.799328 2.178288 2.590686 3.864071 2.780957 3.482663 4.002366 6.035150 4.929988 0.000000 4.867219 4.085999 3.791438 2.107467 2.617377 4.183125 1.108497 4.827588 4.470737 2.194036 3.315720 3.679686 2.807000 2.143468 3.248635 5.243685 3.825103 1.796421 0.000000 2.505704 5.335493 2.107826 4.018418 3.363604 2.627777 5.474255 1.099837 3.213017 6.350109 3.828497 4.495197 7.813227 4.190444 3.636484 2.445380 3.650566 5.979577 5.723878 0.000000 2.498720 5.010543 2.107022 3.456927 2.681560 3.402495 4.842443 1.101646 4.328781 5.311867 3.438245 5.262180 6.833218 3.649444 2.395030 3.518975 4.135099 5.544825 5.224363 1.814937 0.000000 4.660248 6.073769 3.475694 4.764286 4.457381 2.154683 5.658110 4.068760 1.109079 7.092561 4.936198 2.171683 8.127236 4.552042 5.435056 2.320368 2.617750 5.812267 5.406074 3.771668 5.123076 0.000000 2.981200 4.578115 2.781101 3.700359 3.710859 2.187783 4.837223 2.918380 1.106631 6.193379 3.477481 2.184538 7.387257 4.197568 4.602922 2.634413 3.088249 4.927452 4.935779 2.747836 4.018367 1.775455 0.000000 4.671399 3.192934 5.016056 2.754656 3.728567 6.073058 2.164656 5.308111 6.395406 1.105624 3.106414 5.906519 2.184362 4.041197 3.567116 7.014215 6.141859 2.502654 3.091444 6.371988 5.252642 7.490105 6.361204 0.000000 5.139513 4.489608 4.473000 2.788149 3.042488 5.513922 2.188872 5.086599 6.199095 1.108282 3.757195 5.831748 2.184437 3.007565 2.722605 6.392358 5.343327 3.097096 2.545722 6.170267 4.941467 7.227480 6.411245 1.783484 0.000000 5.198404 5.401334 3.824051 3.907747 3.961923 2.868090 4.129908 4.910655 2.197841 5.625613 4.512882 1.107611 6.293646 3.612696 5.063634 3.729484 2.547521 4.162647 3.585541 5.175964 5.843174 2.540141 3.109741 6.250154 5.926509 0.000000 4.773443 4.823019 4.397671 4.250520 4.707253 3.562888 4.665798 5.051499 2.192994 6.207299 4.301532 1.104939 6.954627 4.735281 5.790311 4.328120 3.767404 4.367351 4.505761 5.167500 6.092695 2.495478 2.531038 6.568763 6.704055 1.785795 0.000000 3.769711 3.611989 3.249326 2.525985 3.144661 2.932328 2.921689 4.039909 2.203071 4.459263 2.843397 1.102353 5.318548 3.207374 4.203897 3.969846 3.076510 2.788780 2.854187 4.510417 4.938518 3.102249 2.545248 4.853072 4.931386 1.793317 1.777985 0.000000 6.587243 4.448238 6.550182 4.196209 5.228221 7.200957 2.813178 7.204130 7.281526 2.195106 4.771686 6.298380 1.105621 5.064404 5.406849 8.266603 6.979100 2.588455 3.174951 8.207746 7.375534 8.272471 7.483552 2.533884 3.107576 6.351123 6.795102 5.284069 0.000000 7.097960 5.428731 6.823060 4.716001 5.391811 7.694023 3.516238 7.440580 8.105992 2.195974 5.439359 7.356301 1.104564 5.208437 5.228463 8.671268 7.425462 3.795807 3.820211 8.516594 7.361183 9.123480 8.329021 2.537890 2.523474 7.360828 8.030279 6.366891 1.784929 0.000000 6.928713 5.452717 6.139320 4.213466 4.760303 6.722799 2.819684 7.043459 7.091564 2.204446 5.217424 6.203433 1.106810 4.275766 4.897260 7.734597 6.270629 3.149380 2.621907 8.051173 7.164281 8.015093 7.512021 3.113838 2.560203 6.003269 6.899333 5.333225 1.788506 1.786023 0.000000 0.7440354 0.4386171 0.3771357 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35836 LenC2= 6979 LenP2D= 22332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.37D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.30592691236 -1258.36874551305 -0.062818600697 -1258.53301365355 -0.164268140491 -1258.52096237570 0.012051277844 -1258.54890229966 -0.027939923955 -1258.55499241990 -0.006090120246 -1258.55510064262 -0.000108222717 -1258.55511864354 -0.000018000920 -1258.55512039923 -0.000001755691 -1258.55511457046 0.000005828772 -1258.55511497792 -0.000000407465 -1258.55511489093 0.000000086993 -1258.55511502432 -0.000000133388 -1258.55511503852 -0.000000014204 -1258.55511503892 -0.000000000394 -1258.55511503903 -0.000000000113 -1258.55511503899 0.000000000035 -1258.55511504 17 1.254481859972e+03 -5.092636600633e+03 1.516501193164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10037507e+00 -2.40699761e+00 8.10032394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 7 7 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 -0.006636095 0.037683774 0.010397947 0.032434351 0.023895878 -0.020579308 -0.000476985 -0.017965787 0.016073040 -0.002092842 -0.032691623 -0.004966949 -0.001340647 0.006913877 -0.009661562 -0.000136972 0.001011044 -0.004452727 -0.000316929 0.006767311 -0.003612516 -0.020451936 -0.014641156 -0.005505203 -0.004249998 -0.002822223 0.004865452 0.002316236 0.004928377 0.002952081 -0.002681699 -0.011592774 0.005095025 0.003361896 0.006215204 -0.005516590 0.007311115 -0.001614803 0.000668590 -0.000711904 0.010187509 0.001004295 -0.003853073 0.000913361 -0.000199662 0.000472222 0.000265526 0.004080930 -0.000940089 0.004138784 0.001263105 -0.003914203 -0.000919918 0.009426887 -0.001184341 0.000951680 0.003941446 0.009025110 -0.002610200 0.001842708 0.001002888 -0.004760482 0.002136635 0.000561555 -0.000140171 0.000657183 -0.000674725 -0.002213676 0.000398980 -0.003032759 -0.001468669 -0.002845692 -0.002027813 -0.001857533 0.000055444 0.000715705 -0.007316112 -0.002075352 -0.005933908 0.001813157 -0.002609848 0.001887756 0.001525587 0.000480210 0.001082690 0.003174593 -0.004156735 0.004043480 -0.001609817 0.003149945 -0.003558088 -0.006160719 -0.002307760 0.037683774 0.008818855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.57606182182 -1258.57607282586 -0.000011004038 -1258.57607277121 0.000000054645 -1258.57607286404 -0.000000092830 -1258.57607286723 -0.000000003190 -1258.57607286778 -0.000000000550 -1258.57607286783 -0.000000000052 -1258.57607286785 -0.000000000019 -1258.57607286786 -0.000000000007 -1258.57607287 9 1.254018643878e+03 -5.133017182725e+03 1.537027222819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 -88.085902 -88.025727 -14.047973 -14.028570 -9.991855 -9.985140 -9.964686 -9.942160 -9.937396 -9.900824 -9.898159 -9.889451 -9.882361 -7.686624 -7.627614 -5.709751 -5.704622 -5.696682 -5.651333 -5.643565 -5.638833 -0.907450 -0.858825 -0.735187 -0.716913 -0.709327 -0.659400 -0.655529 -0.621559 -0.614528 -0.569705 -0.547373 -0.530774 -0.494172 -0.464639 -0.449918 -0.446679 -0.424164 -0.401961 -0.397589 -0.396005 -0.391412 -0.367134 -0.364139 -0.355061 -0.346019 -0.339401 -0.326752 -0.317605 -0.306626 -0.302252 -0.300174 -0.297370 -0.293487 -0.291304 -0.207787 -0.196440 -0.181655 -0.169304 -0.050307 -0.011143 0.005732 0.050773 0.065459 0.077547 0.080285 0.089051 0.095286 0.100044 0.107358 0.112329 0.123438 0.128096 0.132375 0.141282 0.146333 0.158152 0.163313 0.166133 0.173649 0.178210 0.178759 0.185540 0.197910 0.203864 0.207876 0.213605 0.220456 0.232750 0.238626 0.252192 0.260072 0.269072 0.272265 0.277237 0.279952 0.285870 0.297265 0.313345 0.315944 0.329101 0.347364 0.356930 0.361962 0.364310 0.377896 0.381363 0.399858 0.406971 0.416172 0.425659 0.448322 0.459342 0.479050 0.499491 0.502849 0.507692 0.543469 0.554513 0.571957 0.585520 0.605335 0.634342 0.668424 0.700411 0.702784 0.750031 0.766415 0.788353 0.818462 0.822762 0.853596 0.862697 0.870151 0.885055 0.913863 0.935461 0.950070 0.969840 1.008656 1.028774 1.037343 1.046149 1.058504 1.074211 1.094130 1.103566 1.109879 1.118620 1.134629 1.137096 1.147211 1.196498 1.217784 1.254494 1.273531 1.294779 1.356100 1.423262 1.450843 1.481221 5.136559 5.148176 5.167273 5.199012 5.209741 5.230541 7.361774 7.484161 22.412633 22.459431 22.497647 22.527100 22.564293 22.603719 22.618427 22.657694 22.660559 31.480904 31.483551 191.586344 191.741208 121.095994 121.096147 22.046788 22.048139 15.959108 15.958762 15.957982 15.959506 15.958211 15.958286 15.958527 15.957764 15.957334 18.393061 18.391360 17.453457 17.461320 17.472339 17.450089 17.463924 17.469046 1.773631 1.909357 1.763063 1.431064 1.480581 1.739327 1.609073 1.844876 1.784334 1.691567 1.365167 1.370831 1.369857 1.261667 1.369569 1.368433 1.139649 1.176557 1.178022 1.235458 1.014554 1.145204 1.437091 1.152084 1.188940 1.311322 1.550301 1.238745 1.578749 1.204481 1.246591 1.145788 1.608148 1.324061 1.858260 1.909315 1.871811 1.894650 1.909225 2.159658 2.287750 1.394911 1.661916 1.315516 1.270218 1.273415 1.385774 1.257496 1.402801 1.241376 1.366419 1.369580 1.212146 1.260491 1.289423 1.267148 1.010866 1.168259 1.029821 1.218540 1.235324 1.394181 1.367197 1.556129 1.123201 1.346790 1.439118 1.517648 1.226496 1.384978 1.441851 1.700065 1.575897 1.529425 1.378625 1.404280 1.460814 1.409555 1.471031 1.636262 1.968435 2.200752 2.089392 1.997275 2.296018 1.926668 2.070049 2.342871 2.442788 1.984903 2.397699 1.723456 2.180692 1.928670 2.156002 2.263172 2.025186 2.746879 2.477520 2.346735 2.608829 2.684899 2.511719 2.357507 2.582554 2.541222 2.527019 2.493240 2.864544 2.770907 2.645697 3.053927 2.784327 2.703332 3.129170 3.004518 2.823899 3.099170 3.037312 2.826652 2.559171 2.771027 2.708147 2.852090 2.636230 2.673580 2.754152 2.604855 2.670835 2.680941 2.744645 2.777047 2.620182 2.815382 2.893189 3.083539 2.813765 3.445743 3.154812 3.678531 13.862198 13.866228 13.851911 13.876766 13.905155 13.872071 29.682657 29.780307 57.391844 57.396208 57.412506 57.405097 57.399577 57.397278 57.397881 57.375967 57.375962 80.070357 80.073649 495.084770 495.263353 1.254018643878D+03 PT4912.100S 2018-04-17T20:53:42.000+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 S S N N 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 0.373293 0.049478 -0.099043 0.080217 -0.314502 -0.333011 -0.369490 -0.667881 -0.389850 -0.338005 -0.642633 -0.682439 -0.691133 0.221906 0.231919 0.201046 0.204739 0.256954 0.202000 0.275418 0.248090 0.207908 0.200369 0.241498 0.198493 0.205634 0.218525 0.251561 0.225583 0.225985 0.207372 0.00000 -9.98514 -9.96469 -9.94216 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74112 1.22722 0.97931 1.00677 1.09041 0.84379 1.79838 1.79651 1.79849 0.21107 0.21150 0.21108 0.69584 0.67052 0.69713 0.58761 0.59534 0.58354 0.74104 1.22736 0.97748 1.00941 1.06409 0.88877 1.79892 1.80245 1.79450 0.21198 0.21109 0.21270 0.68957 0.74048 0.63305 0.69102 0.75294 0.54114 1.15918 0.83120 0.81962 0.65347 0.92027 0.99600 1.16161 0.04474 0.11792 0.33373 1.15926 0.83105 0.82548 0.66847 1.06201 0.96253 1.03052 0.25636 -0.01876 0.18117 1.17437 0.81419 0.74071 0.62669 0.81875 0.91517 0.87284 0.07283 0.15344 0.14989 1.17438 0.81423 0.73543 0.62451 0.83287 0.89512 0.88566 0.12743 0.16749 0.11665 1.17435 0.81419 0.73599 0.63262 0.83029 0.88927 0.90493 0.05339 0.16767 0.15743 1.17440 0.81420 0.72541 0.78827 0.95389 0.77252 0.87267 0.28356 0.07282 0.20882 1.17430 0.81430 0.72578 0.60955 0.89379 0.91762 0.84376 0.14367 0.18717 0.03566 1.17430 0.81428 0.72644 0.60380 0.84462 0.92451 0.88743 0.04601 0.17685 0.14672 1.17462 0.81414 0.77112 0.66727 0.81309 0.84361 0.84216 0.24603 0.18650 0.22205 1.17424 0.81436 0.72387 0.69664 0.91486 0.90679 0.88510 0.20626 0.20159 0.16410 1.17425 0.81439 0.72432 0.68615 0.89595 0.90210 0.90567 0.18282 0.19262 0.20098 0.51588 0.25831 0.51297 0.23626 0.51580 0.26193 0.51434 0.28576 0.50579 0.23547 0.51504 0.28848 0.51193 0.22309 0.51266 0.20149 0.51295 0.29022 0.51071 0.25059 0.51017 0.24824 0.51545 0.28788 0.51081 0.29509 0.51043 0.26531 0.51255 0.22857 0.50973 0.26588 0.51031 0.26633 0.51061 0.28601 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 S S N N 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 0.254362 0.012018 -0.037721 0.041900 -0.338876 -0.373769 -0.360117 -0.666548 -0.345611 -0.344950 -0.580599 -0.687806 -0.679239 0.225817 0.250770 0.222270 0.199899 0.258735 0.196474 0.264988 0.285850 0.196830 0.238696 0.241589 0.196666 0.194098 0.224261 0.258887 0.224387 0.223362 0.203378 0.00000 -6.80951528e-01 -2.15648978e+00 1.07441328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7308 -5.4812 2.7309 6.3638 -88.4998 -105.1897 -94.9892 -3.6907 -0.9388 4.4710 7.7265 -8.9635 1.2370 -3.6907 -0.9388 4.4710 25.9577 -96.7898 -4.9424 7.8934 -25.4391 3.3317 9.5498 -17.6471 1.3195 -2.6116 -2418.3862 -1367.8502 -886.5507 80.3375 184.2790 83.7444 -20.8526 207.2079 -7.9809 -646.3977 -556.8169 -383.4731 2.5898 70.3921 8.0715 0 -1258.5760729 3.223E-9 1.435E-5 5.7444549,-6.6641398,0.9196849,-2.7439117,-0.6979605,3.3241064 C01 [X(C9H18N2S2)] -0.6809515 -2.1564898 1.0744133 @ 0.000001451 -0.000013729 0.000020150 0.000011440 -0.000040969 0.000025738 0.000010228 0.000008032 -0.000021551 -0.000003739 0.000040094 0.000015210 -0.000021697 -0.000025322 0.000018067 0.000004549 -0.000010364 0.000021179 0.000005566 0.000039794 -0.000002840 0.000008911 0.000005084 -0.000048217 0.000023824 0.000011254 0.000009466 0.000006584 0.000000349 -0.000021343 -0.000015273 -0.000012562 -0.000043174 -0.000028097 0.000006289 0.000005646 -0.000006812 0.000001889 -0.000008774 -0.000009557 0.000000035 0.000010862 0.000010643 -0.000004055 -0.000002509 0.000000971 0.000012278 0.000009323 0.000004705 -0.000002159 0.000013496 0.000002466 -0.000002385 -0.000010191 0.000004028 0.000002959 0.000001257 -0.000000034 0.000007877 0.000020392 0.000009678 0.000007889 0.000006472 -0.000005280 -0.000002556 0.000005334 0.000008164 0.000001791 -0.000002629 -0.000001402 -0.000007175 -0.000009514 -0.000008816 -0.000001090 -0.000000942 0.000014529 0.000000850 -0.000000148 -0.000017450 -0.000000035 0.000003997 -0.000007695 -0.000008063 0.000007577 -0.000004991 -0.000003738 -0.000007847 0.000000385 -0.000003987 -0.000008784 0.000002720 -0.000008278 -0.000005704 200.2396999999999 AuxInfo=1/0/N:12,13,9,10,6,7,5,8,11,3,4,2,1/CRV:9.3,12.1/rA:31SS1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s3;s6;s7;s1s2s4;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000296156 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H18N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.2396999999999 0 1 AuxInfo=1/0/N:12,13,9,10,6,7,5,8,11,3,4,2,1/CRV:9.3,12.1/rA:31SS1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s3;s6;s7;s1s2s4;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1152.inp" -scrdir="/scratch/" chk=000296156-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 000296156 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 32 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000227 0.000049 0.075971 0.027234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280494e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.3951948896 182 408 182 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2396999999999 AuxInfo=1/0/N:12,13,9,10,6,7,5,8,11,3,4,2,1/CRV:9.3,12.1/rA:31SS1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s3;s6;s7;s1s2s4;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996124 0.000000 2.852687 4.722995 0.000000 2.798996 2.741890 2.503727 0.000000 3.180055 4.164972 1.443723 1.517119 0.000000 3.736534 5.434695 1.485423 3.379783 2.557671 0.000000 4.192355 3.101573 3.765276 1.488014 2.538104 4.422564 0.000000 1.987325 4.597193 1.430996 3.053298 2.397994 2.518589 4.511041 0.000000 3.720576 5.040958 2.618077 3.667720 3.472859 1.555875 4.619475 3.263050 0.000000 4.971490 3.720999 4.704769 2.531363 3.309488 5.628597 1.546439 5.287286 6.037634 0.000000 1.841000 1.713420 3.031970 1.375167 2.557034 3.902362 2.480751 2.983232 3.843258 3.335834 0.000000 4.280151 4.590406 3.422779 3.432901 3.691048 2.616512 3.926879 4.263018 1.543697 5.460375 3.738858 0.000000 6.416926 4.724039 6.063003 3.887610 4.661327 6.813503 2.550885 6.769999 7.126610 1.543245 4.680670 6.300076 0.000000 4.212539 4.841951 2.095430 2.109234 1.102806 2.701982 2.532874 3.343726 3.674933 3.334586 3.384338 3.659692 4.431358 0.000000 3.456660 4.542142 2.083511 2.134646 1.109607 3.427203 3.022836 2.595533 4.476306 3.276843 2.994107 4.791429 4.698855 1.797060 0.000000 4.240111 6.335023 2.084042 4.359825 3.384872 1.108052 5.477817 2.729497 2.177876 6.605492 4.772065 3.511481 7.832852 3.569615 4.055583 0.000000 4.625658 5.927479 2.096098 3.606401 2.681129 1.107824 4.331107 3.403857 2.188683 5.514181 4.437917 2.737659 6.533997 2.356048 3.570354 1.775851 0.000000 4.402480 2.615493 4.460819 2.105910 3.425299 4.948623 1.104371 5.095700 4.799328 2.178289 2.590686 3.864071 2.780957 3.482664 4.002366 6.035150 4.929988 0.000000 4.867219 4.085999 3.791438 2.107467 2.617376 4.183125 1.108497 4.827587 4.470737 2.194036 3.315719 3.679686 2.806999 2.143469 3.248635 5.243686 3.825103 1.796421 0.000000 2.505704 5.335494 2.107826 4.018419 3.363604 2.627776 5.474254 1.099838 3.213017 6.350110 3.828497 4.495198 7.813227 4.190444 3.636484 2.445379 3.650566 5.979578 5.723878 0.000000 2.498721 5.010544 2.107022 3.456927 2.681560 3.402494 4.842442 1.101646 4.328781 5.311867 3.438245 5.262180 6.833218 3.649443 2.395030 3.518974 4.135099 5.544825 5.224363 1.814937 0.000000 4.660248 6.073770 3.475694 4.764287 4.457382 2.154683 5.658110 4.068760 1.109079 7.092561 4.936198 2.171683 8.127236 4.552042 5.435056 2.320369 2.617750 5.812267 5.406074 3.771668 5.123076 0.000000 2.981200 4.578116 2.781100 3.700360 3.710860 2.187783 4.837222 2.918380 1.106630 6.193380 3.477481 2.184539 7.387256 4.197568 4.602922 2.634413 3.088248 4.927452 4.935778 2.747836 4.018367 1.775455 0.000000 4.671399 3.192935 5.016056 2.754655 3.728566 6.073058 2.164656 5.308110 6.395407 1.105624 3.106414 5.906519 2.184362 4.041197 3.567115 7.014215 6.141859 2.502655 3.091443 6.371988 5.252642 7.490106 6.361204 0.000000 5.139513 4.489608 4.473000 2.788149 3.042488 5.513922 2.188872 5.086599 6.199095 1.108282 3.757195 5.831748 2.184437 3.007565 2.722605 6.392358 5.343327 3.097096 2.545722 6.170267 4.941468 7.227480 6.411245 1.783484 0.000000 5.198404 5.401334 3.824051 3.907747 3.961923 2.868090 4.129907 4.910655 2.197841 5.625613 4.512881 1.107610 6.293645 3.612696 5.063634 3.729485 2.547521 4.162647 3.585541 5.175964 5.843174 2.540141 3.109741 6.250154 5.926509 0.000000 4.773442 4.823019 4.397670 4.250520 4.707253 3.562888 4.665798 5.051498 2.192994 6.207299 4.301531 1.104939 6.954626 4.735280 5.790310 4.328121 3.767404 4.367351 4.505761 5.167500 6.092695 2.495478 2.531037 6.568763 6.704054 1.785795 0.000000 3.769711 3.611990 3.249326 2.525985 3.144661 2.932328 2.921689 4.039909 2.203071 4.459264 2.843397 1.102353 5.318548 3.207374 4.203897 3.969846 3.076510 2.788780 2.854187 4.510417 4.938518 3.102249 2.545248 4.853073 4.931386 1.793317 1.777984 0.000000 6.587243 4.448238 6.550182 4.196208 5.228221 7.200957 2.813179 7.204129 7.281526 2.195105 4.771686 6.298381 1.105621 5.064404 5.406849 8.266603 6.979100 2.588456 3.174950 8.207746 7.375534 8.272471 7.483552 2.533884 3.107576 6.351123 6.795102 5.284069 0.000000 7.097960 5.428731 6.823060 4.716000 5.391811 7.694023 3.516238 7.440580 8.105991 2.195973 5.439359 7.356301 1.104564 5.208437 5.228463 8.671268 7.425462 3.795807 3.820211 8.516594 7.361183 9.123480 8.329021 2.537890 2.523474 7.360827 8.030278 6.366891 1.784928 0.000000 6.928713 5.452718 6.139320 4.213466 4.760302 6.722799 2.819685 7.043459 7.091564 2.204446 5.217424 6.203433 1.106810 4.275766 4.897260 7.734597 6.270629 3.149380 2.621907 8.051173 7.164280 8.015093 7.512021 3.113838 2.560203 6.003268 6.899333 5.333226 1.788506 1.786023 0.000000 C9H18N2S2 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 0 200.2396999999999 AuxInfo=1/0/N:12,13,9,10,6,7,5,8,11,3,4,2,1/CRV:9.3,12.1/rA:31SS1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s3;s6;s7;s1s2s4;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7440353 0.4386171 0.3771357 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= 7503 NPrTT= 35836 LenC2= 6979 LenP2D= 22332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.37D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.33303457144 -1258.37331505725 -0.040280485816 -1258.52331786827 -0.150002811012 -1258.52735639710 -0.004038528832 -1258.56940739424 -0.042050997144 -1258.57525151498 -0.005844120738 -1258.57582530553 -0.000573790550 -1258.57586512401 -0.000039818481 -1258.57587104120 -0.000005917188 -1258.57610588107 -0.000234839875 -1258.57610607108 -0.000000190008 -1258.57610599086 0.000000080219 -1258.57610614416 -0.000000153297 -1258.57610616833 -0.000000024169 -1258.57610616907 -0.000000000748 -1258.57610616914 -0.000000000067 -1258.57610616916 -0.000000000015 -1258.57610616916 -0.000000000006 -1258.57610617 18 1.254018573489e+03 -5.133017052791e+03 1.537027178244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742797. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.56D-15 1.04D-09 XBig12= 2.63D+02 8.52D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.56D-15 1.04D-09 XBig12= 1.00D+02 2.74D+00. 93 vectors produced by pass 2 Test12= 7.56D-15 1.04D-09 XBig12= 9.15D-01 1.16D-01. 93 vectors produced by pass 3 Test12= 7.56D-15 1.04D-09 XBig12= 3.46D-04 1.74D-03. 48 vectors produced by pass 4 Test12= 7.56D-15 1.04D-09 XBig12= 2.76D-08 1.76D-05. 3 vectors produced by pass 5 Test12= 7.56D-15 1.04D-09 XBig12= 2.29D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.04D-09 XBig12= 5.30D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.710 -4.772 145.414 -20.590 13.107 123.621 287.546 -26.689 297.592 -75.382 59.440 230.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.400S 2018-04-17T21:00:27.000+02:00 -88.08592 -88.02572 -14.04796 -14.02857 -9.99185 -9.98514 -9.96469 -9.94217 -9.93739 -9.90082 -9.89816 -9.88945 -9.88236 -7.68664 -7.62761 -5.70976 -5.70463 -5.69669 -5.65133 -5.64356 -5.63883 -0.90745 -0.85882 -0.73519 -0.71691 -0.70933 -0.65940 -0.65553 -0.62156 -0.61453 -0.56970 -0.54737 -0.53077 -0.49417 -0.46464 -0.44992 -0.44668 -0.42416 -0.40196 -0.39759 -0.39601 -0.39141 -0.36713 -0.36414 -0.35506 -0.34602 -0.33940 -0.32675 -0.31760 -0.30662 -0.30225 -0.30017 -0.29737 -0.29349 -0.29131 -0.20779 -0.19644 -0.18165 -0.16930 -0.05030 -0.01114 0.00573 0.05077 0.06546 0.07755 0.08029 0.08905 0.09529 0.10006 0.10736 0.11233 0.12344 0.12810 0.13238 0.14128 0.14633 0.15815 0.16331 0.16613 0.17365 0.17821 0.17876 0.18554 0.19791 0.20387 0.20789 0.21361 0.22046 0.23275 0.23863 0.25221 0.26009 0.26908 0.27227 0.27725 0.27996 0.28591 0.29727 0.31336 0.31594 0.32912 0.34736 0.35692 0.36197 0.36431 0.37788 0.38138 0.39986 0.40698 0.41617 0.42566 0.44832 0.45935 0.47905 0.49949 0.50285 0.50769 0.54347 0.55453 0.57196 0.58551 0.60536 0.63435 0.66842 0.70042 0.70277 0.75003 0.76642 0.78833 0.81844 0.82275 0.85357 0.86269 0.87014 0.88506 0.91386 0.93546 0.95009 0.96984 1.00866 1.02877 1.03734 1.04614 1.05851 1.07419 1.09413 1.10357 1.10987 1.11862 1.13463 1.13709 1.14721 1.19651 1.21778 1.25449 1.27353 1.29479 1.35610 1.42326 1.45084 1.48123 5.13658 5.14818 5.16728 5.19901 5.20974 5.23054 7.36176 7.48415 22.41264 22.45943 22.49765 22.52710 22.56429 22.60372 22.61843 22.65770 22.66056 31.48091 31.48356 191.58634 191.74120 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 S S N N 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 0.254370 0.011926 -0.037871 0.041943 -0.338948 -0.373817 -0.360138 -0.666272 -0.345455 -0.344882 -0.580569 -0.687914 -0.679301 0.225852 0.250767 0.222254 0.199942 0.258744 0.196481 0.264949 0.285800 0.196806 0.238666 0.241560 0.196658 0.194119 0.224261 0.258910 0.224399 0.223374 0.203385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S N N C C C C C C C C C 0.254370 0.011926 -0.037871 0.041943 0.137672 0.048380 0.095087 -0.115523 0.090017 0.093336 -0.580569 -0.010624 -0.028143 0.00000 6.54109077e-01 -2.22242374e+00 -9.49851115e-01 1.67710171e+02 -4.77191460e+00 1.45414075e+02 -2.05898926e+01 1.31073672e+01 1.23621406e+02 -12.7789 -0.0012 -0.0011 0.0013 5.9260 10.8370 38.3679 45.1130 49.9429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9629 44.6039 49.8799 56.3544 83.4450 103.7031 119.2231 147.7166 204.8880 221.0016 238.7187 268.0576 291.6804 321.6779 331.6550 356.8235 365.4636 412.6383 429.4764 484.8906 516.3095 543.9586 550.8991 624.0057 730.7988 738.4823 830.6092 834.5073 865.8545 870.2639 885.0578 901.9841 910.4192 931.8097 992.3752 1049.3471 1052.9519 1081.4202 1100.1502 1106.6795 1109.0700 1129.6649 1155.0481 1187.5879 1230.7923 1242.0932 1253.8561 1277.9486 1291.8121 1301.2391 1310.0728 1337.9724 1349.6884 1361.9607 1366.6648 1375.1336 1389.1782 1392.2366 1421.2344 1441.3209 1450.3614 1460.7336 1465.5641 1469.8265 1472.0079 1477.2184 1479.3577 1484.5211 1490.6795 2960.7867 2969.4439 2975.5120 2977.3190 2978.1490 2981.7258 2984.8178 3029.7039 3030.6482 3039.5468 3039.8691 3058.8223 3067.1317 3070.1169 3077.1049 3082.3254 3102.2210 3124.8990 3.5531 2.7209 4.5194 4.4876 1.7124 3.8648 2.0706 4.3697 1.3221 1.1921 2.8755 2.4155 4.5193 4.5643 5.6173 3.0724 2.3049 3.2306 2.1725 2.5280 8.6818 6.5611 5.2376 5.6643 1.5871 1.1184 2.1537 2.0139 1.8811 1.8529 1.5458 2.1710 2.0663 2.9118 2.0549 3.0571 1.9219 2.2195 1.9566 2.2691 2.6999 1.6080 2.1529 2.0804 1.3112 1.3071 1.2526 1.1940 1.2842 1.3187 1.2024 1.4878 1.3505 1.3258 1.5599 1.6267 1.2074 1.2174 1.4910 1.0975 1.0986 1.0908 1.1085 1.2309 1.0846 1.0565 1.0725 1.0765 1.0601 1.0656 1.0616 1.0449 1.0445 1.0501 1.0599 1.0642 1.0793 1.0801 1.0995 1.0952 1.1013 1.0977 1.0980 1.1012 1.1001 1.0978 1.1098 0.0030 0.0032 0.0066 0.0084 0.0070 0.0245 0.0173 0.0562 0.0327 0.0343 0.0965 0.1023 0.2265 0.2783 0.3640 0.2305 0.1814 0.3241 0.2361 0.3502 1.3636 1.1438 0.9365 1.2995 0.4994 0.3593 0.8755 0.8263 0.8309 0.8268 0.7134 1.0406 1.0091 1.4896 1.1923 1.9834 1.2554 1.5293 1.3953 1.6374 1.9567 1.2091 1.6923 1.7287 1.1703 1.1882 1.1602 1.1489 1.2627 1.3155 1.2159 1.5692 1.4495 1.4489 1.7166 1.8124 1.3728 1.3903 1.7744 1.3434 1.3615 1.3713 1.4028 1.5668 1.3847 1.3584 1.3829 1.3978 1.3879 5.5036 5.5153 5.4508 5.4551 5.4873 5.5521 5.5862 5.8371 5.8451 5.9850 5.9629 6.0709 6.0843 6.0974 6.1431 6.1582 6.2246 6.3850 0.2581 0.5132 0.7137 1.5873 0.3324 0.5715 1.3866 1.5924 0.0970 0.3686 2.6298 0.0837 1.6504 2.5459 6.9878 2.9223 5.6414 1.4530 0.5101 2.3109 4.8302 22.9749 12.2166 33.1128 9.0543 12.5735 9.8303 41.5624 3.1527 12.4917 13.9169 3.8896 26.2901 21.0778 20.5263 1.8828 16.6379 39.5403 7.0417 19.0266 123.7663 16.7731 52.1254 7.7902 10.4050 37.9419 28.1355 1.9754 51.4090 50.5843 23.4453 14.8616 18.1673 2.4856 37.4475 16.7343 11.2563 13.4559 50.0078 6.5199 13.7284 17.7802 20.5282 34.2965 23.7367 20.6869 5.1563 21.6463 14.3283 42.3705 32.3148 17.5549 11.4172 75.0593 64.4205 44.0991 23.0123 50.1464 20.0951 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