Gaussian 09 GINC-KIMIK2028 CBGUSER 000280241 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,15,5,6,14,8,7,9,10,13,11,4,3,1,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:31OONNCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7s8;s4s7;s1s9;s3;s2s11;s10s13;s2;s5;s5;s6;s6;s8;s8;s12;s12;s12;s14;s4;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30487.inp" -scrdir="/scratch/" chk=000280241.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280241 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 13 14 15 15 15 11 28 13 15 6 8 12 10 26 27 6 7 16 17 18 19 9 10 9 20 21 11 14 13 22 23 24 14 25 29 30 31 1.3948 0.9872 1.3702 1.4519 1.4968 1.4987 1.4936 1.4171 1.0099 1.0112 1.5381 1.5021 1.1121 1.1086 1.1109 1.1109 1.3964 1.4248 1.5077 1.1149 1.1206 1.4129 1.4023 1.4066 1.1025 1.1022 1.0996 1.4053 1.0872 1.0927 1.0963 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 6 6 8 10 10 26 6 6 6 7 7 16 3 3 3 5 5 18 5 5 9 3 3 3 9 9 20 7 7 8 4 4 7 1 1 9 3 3 3 22 22 23 2 2 11 10 10 13 2 2 2 29 29 30 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 28 15 8 12 12 26 27 27 7 16 17 16 17 17 5 18 19 18 19 19 9 10 10 9 20 21 20 21 21 8 11 11 7 14 14 9 13 13 22 23 24 23 24 24 11 14 14 13 25 25 29 30 31 30 31 31 109.2505 118.2941 111.0488 110.7319 109.9291 116.3541 115.7004 111.6859 111.8236 109.1911 108.4656 108.8918 111.0858 107.2632 108.3553 108.3441 113.3055 109.6022 110.0561 107.1215 119.6737 121.1294 119.1864 113.7351 112.8902 106.1374 108.6916 108.2499 106.7855 122.6184 120.109 117.2716 120.6887 118.5879 120.6445 120.0928 119.3152 120.4559 108.6596 109.0706 115.2384 106.7014 108.3717 108.4689 127.7326 112.4864 119.7783 119.7859 121.7385 118.4727 109.6529 110.38 101.7377 110.8432 111.956 111.9186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 15 15 13 13 13 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 26 26 27 27 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 10 10 5 5 9 9 3 3 20 20 21 21 7 7 8 8 4 4 7 7 1 1 9 9 2 2 11 11 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 13 13 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 9 13 11 14 29 30 31 5 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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= 38038 LenC2= 6972 LenP2D= 23364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.11D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00374 0.00434 0.00455 0.00608 0.00684 0.01158 0.01298 0.01464 0.01521 0.01618 0.01848 0.01905 0.01930 0.02004 0.02015 0.02240 0.03215 0.03363 0.04484 0.04643 0.05479 0.06010 0.06598 0.06835 0.07267 0.08431 0.08841 0.09119 0.09821 0.09966 0.10101 0.10635 0.11960 0.15293 0.15782 0.15821 0.15933 0.15958 0.16003 0.16020 0.16110 0.16207 0.16364 0.16917 0.17717 0.20583 0.23194 0.23544 0.24041 0.24475 0.24828 0.25354 0.25973 0.27948 0.29360 0.29545 0.30651 0.31385 0.31703 0.31823 0.32373 0.32483 0.32518 0.32653 0.32811 0.33131 0.33418 0.33451 0.34033 0.34175 0.34205 0.35105 0.35136 0.38776 0.39832 0.41206 0.42305 0.42912 0.43421 0.44667 0.45637 0.45849 0.46822 0.49562 0.50423 0.56330 RFO step: Lambda=-6.63503679D-09. 1 2 0.00024468 0.00000010 0.00000011 0.00000004 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 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 D71 D72 D73 D74 2.69792 1.87024 2.66272 2.79168 2.79285 2.78618 2.78253 2.65056 1.91623 1.91825 2.90915 2.87389 2.09706 2.09922 2.08885 2.11959 2.67324 2.70124 2.87898 2.13950 2.09454 2.68005 2.67980 2.68027 2.08675 2.08881 2.11805 2.66341 2.06971 2.08247 2.09363 2.08085 1.91645 2.04318 1.95165 1.98383 1.95185 2.11772 2.09679 2.06393 1.95056 1.89515 1.89229 1.92685 1.92341 1.87349 1.91472 1.89136 1.94914 1.91981 1.91376 1.87451 2.10027 2.10449 2.07842 1.97597 1.92935 1.88923 1.90250 1.90672 1.85612 2.11766 2.10824 2.05712 2.10433 2.09170 2.08713 2.11502 2.07357 2.09432 1.91527 1.91452 1.97933 1.88379 1.88652 1.88177 2.16687 2.03242 2.08210 2.11409 2.11566 2.05338 1.93908 1.92478 1.83191 1.91810 1.93255 1.91591 0.64292 -2.52398 -0.91500 2.29168 1.06931 -1.06191 -3.12434 -1.15639 3.03049 0.96918 2.89632 0.80001 -1.26129 0.80366 -1.33656 2.92020 3.05113 0.91091 -1.11552 -0.98994 -3.05669 1.12159 3.06288 0.99613 -1.10877 0.12268 -3.01287 -3.12520 0.02244 0.86732 2.94621 -1.27928 -1.26227 0.81662 2.87431 2.99067 -1.21362 0.84406 -0.29011 2.85052 1.82117 -1.32138 -2.39540 0.74523 -0.04260 3.07943 3.09995 -0.06121 0.02129 -3.12633 -3.12125 0.01431 -0.20377 2.95683 1.95128 -1.17130 -2.31043 0.85018 -3.09776 0.06943 0.02492 -3.09107 -3.12281 0.00694 0.02477 -3.12866 0.06216 3.13693 -3.10443 -0.02966 3.06274 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0.00007 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00002 0.00005 -0.00006 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00004 0.00123 0.00112 -0.00008 -0.00015 0.00042 0.00042 0.00036 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00010 0.00012 0.00011 0.00010 0.00013 0.00012 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 -0.00059 -0.00056 0.00022 0.00025 -0.00012 -0.00009 -0.00012 -0.00012 -0.00010 -0.00012 -0.00010 -0.00007 -0.00010 0.00009 0.00019 0.00014 0.00024 0.00013 0.00022 0.00004 0.00007 -0.00005 -0.00002 -0.00001 -0.00004 0.00008 0.00005 -0.00014 -0.00016 -0.00015 -0.00018 -0.00018 -0.00021 -0.00012 -0.00001 -0.00010 0.00001 -0.00007 -0.00008 -0.00004 -0.00006 0.00005 0.00013 -0.00005 0.00002 0.00007 0.00009 0.00001 0.00002 2.69796 1.87024 2.66272 2.79169 2.79282 2.78617 2.78251 2.65053 1.91622 1.91824 2.90915 2.87388 2.09706 2.09923 2.08886 2.11960 2.67323 2.70126 2.87898 2.13949 2.09453 2.68005 2.67978 2.68026 2.08676 2.08881 2.11805 2.66341 2.06972 2.08247 2.09360 2.08086 1.91645 2.04311 1.95164 1.98383 1.95188 2.11774 2.09683 2.06394 1.95058 1.89520 1.89223 1.92682 1.92345 1.87347 1.91476 1.89136 1.94913 1.91981 1.91374 1.87450 2.10028 2.10449 2.07842 1.97596 1.92935 1.88928 1.90249 1.90671 1.85610 2.11766 2.10824 2.05713 2.10433 2.09169 2.08714 2.11499 2.07358 2.09433 1.91528 1.91452 1.97933 1.88378 1.88651 1.88177 2.16683 2.03245 2.08211 2.11407 2.11565 2.05340 1.93904 1.92479 1.83192 1.91812 1.93251 1.91595 0.64415 -2.52286 -0.91508 2.29153 1.06973 -1.06149 -3.12398 -1.15637 3.03049 0.96920 2.89633 0.80000 -1.26129 0.80377 -1.33643 2.92032 3.05123 0.91103 -1.11540 -0.98989 -3.05663 1.12165 3.06293 0.99619 -1.10872 0.12209 -3.01343 -3.12498 0.02269 0.86720 2.94612 -1.27940 -1.26239 0.81652 2.87419 2.99057 -1.21370 0.84397 -0.29001 2.85071 1.82132 -1.32115 -2.39527 0.74545 -0.04255 3.07950 3.09990 -0.06124 0.02128 -3.12637 -3.12117 0.01436 -0.20391 2.95667 1.95113 -1.17147 -2.31061 0.84997 -3.09788 0.06942 0.02483 -3.09105 -3.12288 0.00686 0.02473 -3.12872 0.06222 3.13706 -3.10448 -0.02964 3.06281 -0.06734 -0.01709 3.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001641 0.000245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.103007e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 13 14 15 15 15 11 28 13 15 6 8 12 10 26 27 6 7 16 17 18 19 9 10 9 20 21 11 14 13 22 23 24 14 25 29 30 31 1.4277 0.9897 1.4091 1.4773 1.4779 1.4744 1.4725 1.4026 1.014 1.0151 1.5395 1.5208 1.1097 1.1109 1.1054 1.1216 1.4146 1.4294 1.5235 1.1322 1.1084 1.4182 1.4181 1.4183 1.1043 1.1053 1.1208 1.4094 1.0952 1.102 1.1079 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 6 6 8 10 10 26 6 6 6 7 7 16 3 3 3 5 5 18 5 5 9 3 3 3 9 9 20 7 7 8 4 4 7 1 1 9 3 3 3 22 22 23 2 2 11 10 10 13 2 2 2 29 29 30 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 28 15 8 12 12 26 27 27 7 16 17 16 17 17 5 18 19 18 19 19 9 10 10 9 20 21 20 21 21 8 11 11 7 14 14 9 13 13 22 23 24 23 24 24 11 14 14 13 25 25 29 30 31 30 31 31 109.8043 117.0655 111.8211 113.6653 111.8329 121.3367 120.1375 118.2543 111.7587 108.5842 108.4203 110.4003 110.2035 107.3429 109.7056 108.3667 111.6776 109.9972 109.6504 107.4016 120.3366 120.5785 119.0849 113.2146 110.5437 108.2448 109.0054 109.2469 106.3476 121.3331 120.7933 117.8645 120.5694 119.8458 119.5839 121.1815 118.8067 119.9959 109.7368 109.6936 113.407 107.9332 108.0895 107.8172 124.1522 116.4488 119.2958 121.1282 121.2185 117.6499 111.1011 110.2818 104.9604 109.8991 110.7272 109.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 15 15 13 13 13 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 26 26 27 27 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 10 10 5 5 9 9 3 3 20 20 21 21 7 7 8 8 4 4 7 7 1 1 9 9 2 2 11 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 11 11 13 13 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 9 13 11 14 29 30 31 5 18 19 5 18 19 9 20 21 9 20 21 22 23 24 22 23 24 7 14 7 14 3 18 19 3 18 19 3 18 19 9 10 9 10 9 10 8 11 8 11 4 14 4 14 7 11 7 11 7 11 1 13 1 13 13 25 13 25 2 14 2 14 10 25 10 36.8366 -144.6132 -52.4256 131.3036 61.2672 -60.8429 -179.0117 -66.2562 173.6341 55.5301 165.9472 45.8374 -72.2666 46.0466 -76.579 167.3153 174.8168 52.1912 -63.9145 -56.7196 -175.1353 64.2625 175.4898 57.0742 -63.528 7.029 -172.6245 -179.061 1.2855 49.694 168.8056 -73.2976 -72.3227 46.789 164.6858 171.3529 -69.5355 48.3613 -16.6218 163.323 104.3454 -75.7097 -137.2465 42.6983 -2.4406 176.4383 177.6138 -3.5073 1.2201 -179.1255 -178.8344 0.82 -11.6752 169.4141 111.8003 -67.1103 -132.3777 48.7117 -177.4888 3.978 1.428 -177.1052 -178.9239 0.3979 1.4192 -179.259 3.5616 179.7329 -177.8705 -1.6992 175.4822 -3.8631 -0.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,15,5,6,14,8,7,9,10,13,11,4,3,1,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:31OONNCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7s8;s4s7;s1s9;s3;s2s11;s10s13;s2;s5;s5;s6;s6;s8;s8;s12;s12;s12;s14;s4;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.931584 0.000000 4.289407 6.245456 0.000000 5.610364 4.728450 5.165736 0.000000 4.938990 5.691137 2.460988 2.926368 0.000000 5.027930 6.453494 1.496834 4.382532 1.538145 0.000000 3.706881 4.189706 2.876428 2.469682 1.502092 2.517932 0.000000 2.806792 4.986499 1.498659 5.017460 2.953043 2.469386 2.548151 0.000000 2.432677 3.750429 2.517571 3.734166 2.506625 2.821456 1.396437 1.507716 0.000000 4.194178 3.614108 4.296569 1.417087 2.549383 3.829659 1.424844 3.840684 2.433266 0.000000 1.394788 2.492948 3.805173 4.216238 3.808255 4.211961 2.434301 2.494328 1.412894 2.800559 0.000000 5.111365 7.430216 1.493587 6.593311 3.798034 2.460515 4.314064 2.450045 3.801088 5.738539 4.939153 0.000000 2.417640 1.370202 4.959598 3.712869 4.328812 5.099577 2.826740 3.801053 2.447317 2.428894 1.406568 6.212269 0.000000 3.701059 2.307672 5.155613 2.424157 3.836093 4.945558 2.456357 4.326706 2.820719 1.402348 2.432452 6.546775 1.405331 0.000000 2.627190 1.451918 6.663468 6.070976 6.606764 7.127751 5.129030 5.252224 4.334289 4.845223 2.924842 7.660264 2.423113 3.656582 0.000000 5.422299 6.137684 2.745419 3.201464 1.112079 2.174209 2.138860 3.427690 3.075310 2.989244 4.329886 4.071622 4.806562 4.261228 7.053535 0.000000 5.757703 6.157825 3.417858 2.624175 1.108575 2.162172 2.164109 3.927609 3.360499 2.739219 4.541834 4.609153 4.842207 4.106370 7.204656 1.788119 0.000000 6.088186 7.521725 2.126344 5.012345 2.178662 1.110920 3.468849 3.420165 3.891763 4.691369 5.295949 2.637223 6.158889 5.906957 8.217382 2.456719 2.522510 0.000000 5.067806 6.469179 2.188710 4.616564 2.184505 1.110928 2.855916 2.752743 3.053840 4.053264 4.300808 2.805602 5.167579 5.067170 7.116226 3.093478 2.456807 1.787448 0.000000 2.786171 5.181017 2.188346 5.645379 3.681403 2.957687 3.244559 1.114918 2.143285 4.449011 2.781114 2.603849 4.117748 4.796999 5.283929 4.344401 4.502128 3.894962 2.830616 0.000000 2.647128 5.097159 2.105977 5.693983 3.774446 3.384895 3.288009 1.120556 2.141732 4.459624 2.725405 2.794090 4.059034 4.765485 5.148504 3.993878 4.828638 4.206579 3.816435 1.794512 0.000000 6.137316 8.332025 2.121285 6.972309 4.061152 2.710487 4.887865 3.400210 4.620969 6.294876 5.859621 1.102452 7.065449 7.249366 8.648087 4.160878 4.761948 2.412565 3.188077 3.668876 3.721308 0.000000 5.001203 7.555628 2.126350 7.258813 4.580046 3.412014 4.885574 2.669469 4.140963 6.284549 5.088173 1.102188 6.433446 6.942146 7.605534 4.733166 5.498906 3.647618 3.808730 2.813508 2.562504 1.768792 0.000000 5.252363 7.607246 2.200073 6.933371 4.234340 2.781853 4.676451 2.802291 4.111544 6.067388 5.153900 1.099557 6.432042 6.820042 7.788729 4.736279 4.899173 3.016619 2.677832 2.510398 3.327498 1.785653 1.786531 0.000000 4.562730 2.467305 6.219992 2.672134 4.726591 5.931889 3.452126 5.413020 3.907667 2.180031 3.407802 7.623294 2.147946 1.087175 3.917325 5.088760 4.840443 6.849760 6.028984 5.859523 5.821835 8.302273 8.025965 7.888470 0.000000 6.147997 5.575934 4.993986 1.009913 2.613506 4.118299 2.670724 5.132367 4.040920 2.073324 4.773284 6.395764 4.475309 3.278391 6.866694 2.642428 2.206048 4.553628 4.509382 5.859204 5.801464 6.622503 7.103793 6.822794 3.606473 0.000000 6.110216 4.746750 6.100105 1.011198 3.909995 5.382521 3.340093 5.859225 4.492679 2.067244 4.741163 7.549367 3.966602 2.569544 6.162690 4.073366 3.609003 6.005254 5.616776 6.489106 6.453030 7.942762 8.167869 7.906370 2.394956 1.672473 0.000000 0.987172 3.585461 4.227346 6.031588 5.105007 4.942310 4.006393 2.743702 2.691884 4.641290 1.956493 4.833853 3.056490 4.270982 3.220553 5.722924 5.877808 5.995446 4.803546 2.332580 2.754513 5.910610 4.751125 4.780592 5.157958 6.558105 6.613937 0.000000 2.459908 2.090279 6.570794 6.399028 6.688240 7.019976 5.258912 5.109298 4.346951 5.135336 2.976167 7.429961 2.774306 4.062929 1.092717 7.272021 7.261186 8.126711 6.857917 4.911968 5.102075 8.466470 7.394628 7.409986 4.432510 7.203256 6.599808 2.717594 0.000000 2.277652 2.102048 6.314290 6.305889 6.523642 6.978199 5.105695 4.913743 4.175062 5.012790 2.833630 7.266271 2.686889 3.974632 1.096311 6.844986 7.257530 8.033753 7.100778 5.053143 4.591260 8.241844 7.081815 7.502895 4.383734 6.990554 6.461666 3.043905 1.802339 0.000000 3.710859 1.988808 7.731657 6.701008 7.548245 8.158150 6.052802 6.336368 5.365890 5.591744 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13225 0.85952 0.94045 0.90364 1.31636 1.00139 1.15865 0.46507 0.25622 0.41578 1.13227 0.85940 0.94237 0.89038 1.06302 1.07915 1.31323 0.26642 0.23985 0.47478 1.15954 0.83073 0.84178 0.77230 0.88342 0.92006 1.16569 0.06118 0.08662 0.36285 1.15918 0.83118 0.82576 0.78644 0.98175 0.94024 1.19940 0.17607 0.18816 0.56609 1.17422 0.81415 0.72069 0.65381 0.87367 0.89726 0.92036 0.09676 0.18313 0.19673 1.17436 0.81417 0.73069 0.64210 0.92212 0.82329 0.87635 0.18412 0.05962 0.18909 1.17422 0.81387 0.74112 0.39907 0.89336 0.90530 0.83911 -0.08372 -0.09722 0.22339 1.17430 0.81412 0.72785 0.65954 0.81169 0.89670 0.93662 0.07545 0.16806 0.22797 1.17429 0.81377 0.74859 0.39800 0.90199 0.92196 0.79766 -0.08047 -0.12999 0.23487 1.17438 0.81391 0.76113 0.36743 0.95299 0.82746 0.79496 -0.13058 -0.03817 0.18713 1.17423 0.81394 0.74907 0.34716 0.94168 0.75069 0.90721 0.13474 0.03936 0.25302 1.17429 0.81429 0.73585 0.68247 0.86572 0.87822 0.93693 0.15924 0.17387 0.21682 1.17437 0.81387 0.77150 0.29774 0.78943 0.95093 0.82785 -0.00272 -0.04876 0.20294 1.17422 0.81408 0.73874 0.55186 0.92079 0.90592 0.84490 0.14350 0.23302 0.27883 1.17435 0.81422 0.75409 0.66998 0.95201 0.71875 0.97107 0.18077 0.06393 0.20058 0.50910 0.26009 0.51214 0.27969 0.51473 0.27002 0.51410 0.28714 0.51394 0.30902 0.50613 0.22583 0.51431 0.25224 0.51433 0.25760 0.51595 0.28741 0.51453 0.23636 0.50657 0.19684 0.50535 0.20488 0.48421 0.16350 0.51934 0.27260 0.51323 0.23949 0.51843 0.26189 -1.5808 0.2880 1.0075 1.8966 -85.8758 -72.9291 -94.4261 1.5461 -2.5399 6.7823 -1.4654 11.4812 -10.0158 1.5461 -2.5399 6.7823 4.1209 -13.8570 31.3946 14.3149 19.4336 14.8096 8.7040 16.5101 2.0462 2.6460 -2900.4111 -1250.3592 -170.7266 48.6427 13.4302 -39.2668 141.6662 40.4407 66.3956 -674.5871 -554.4809 -294.2607 10.6391 28.7679 6.7887 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 0 192.1298999999999 AuxInfo=1/0/N:12,15,5,6,14,8,7,9,10,13,11,4,3,1,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:31OONNCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7s8;s4s7;s1s9;s3;s2s11;s10s13;s2;s5;s5;s6;s6;s8;s8;s12;s12;s12;s14;s4;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899521 0.000000 4.327655 6.250184 0.000000 5.666495 4.834022 5.130147 0.000000 5.024044 5.777580 2.467484 2.918326 0.000000 5.075212 6.512282 1.477914 4.408745 1.539455 0.000000 3.773305 4.258002 2.855949 2.459666 1.520795 2.533475 0.000000 2.872369 5.018471 1.474384 5.020812 2.975515 2.444987 2.561949 0.000000 2.479162 3.774628 2.503126 3.739435 2.546989 2.839531 1.414617 1.523491 0.000000 4.264173 3.713736 4.277014 1.402614 2.562787 3.856759 1.429433 3.862907 2.451596 0.000000 1.427676 2.498201 3.795667 4.239174 3.854865 4.237445 2.463056 2.520329 1.418219 2.836692 0.000000 5.168633 7.454473 1.472451 6.572646 3.795960 2.469683 4.311086 2.440632 3.810261 5.737768 4.957719 0.000000 2.449773 1.409051 4.949939 3.736732 4.373304 5.137887 2.852795 3.832681 2.456480 2.462492 1.418337 6.232388 0.000000 3.737426 2.396026 5.126780 2.440911 3.859090 4.973405 2.460845 4.339582 2.817248 1.418087 2.440175 6.543075 1.409415 0.000000 2.932801 1.477292 6.728251 5.984446 6.662870 7.271384 5.166686 5.429943 4.435286 4.815825 3.083017 7.804836 2.462131 3.585100 0.000000 5.602631 6.277296 2.805803 3.106334 1.109716 2.165708 2.172749 3.530496 3.174463 2.984388 4.438987 4.059001 4.886966 4.287031 7.041363 0.000000 5.780886 6.218188 3.413590 2.687863 1.110862 2.164413 2.171109 3.904957 3.362364 2.764225 4.547187 4.617578 4.861915 4.130913 7.270818 1.788972 0.000000 6.127861 7.577658 2.106086 5.038457 2.180741 1.105374 3.479782 3.386029 3.902233 4.714311 5.312936 2.605964 6.189661 5.930568 8.319068 2.418101 2.563249 0.000000 5.088047 6.543063 2.160310 4.713707 2.188449 1.121637 2.899237 2.701832 3.077438 4.126938 4.334793 2.866265 5.236587 5.141962 7.406118 3.085408 2.426819 1.794855 0.000000 2.912009 5.257449 2.151089 5.637188 3.630891 2.862277 3.236042 1.132173 2.173997 4.465676 2.863919 2.658672 4.202543 4.836943 5.717513 4.378209 4.370815 3.787285 2.670635 0.000000 2.676971 5.109095 2.103703 5.731874 3.858068 3.380684 3.338765 1.108381 2.159351 4.515546 2.728874 2.706134 4.080124 4.790452 5.211226 4.200170 4.869704 4.195206 3.757047 1.793525 0.000000 6.195188 8.342407 2.117943 6.907929 4.028752 2.704672 4.857490 3.394035 4.616715 6.258302 5.864824 1.104261 7.062456 7.214324 8.730019 4.094738 4.756140 2.367612 3.238154 3.700498 3.678516 0.000000 5.048802 7.531564 2.118221 7.184969 4.565670 3.415744 4.851330 2.671242 4.123669 6.240370 5.076058 1.105349 6.409335 6.887429 7.670719 4.721704 5.495470 3.619620 3.862282 2.946296 2.463157 1.786855 0.000000 5.314784 7.698269 2.176142 7.028234 4.284815 2.825927 4.748500 2.785214 4.171549 6.162943 5.225654 1.120822 6.532930 6.915406 8.112460 4.767121 4.949041 3.008897 2.774637 2.522169 3.184957 1.801177 1.798943 0.000000 4.597154 2.562984 6.197780 2.698362 4.754799 5.971958 3.463383 5.433682 3.912030 2.195573 3.419396 7.625936 2.149124 1.095245 3.772256 5.103607 4.881068 6.886613 6.124745 5.910911 5.852730 8.269704 7.970823 8.001006 0.000000 6.266632 5.754630 4.970944 1.014023 2.572454 4.076604 2.684849 5.154963 4.085410 2.115404 4.852320 6.351051 4.568752 3.364966 6.857296 2.587874 2.158839 4.509556 4.469437 5.806676 5.919676 6.531139 7.045510 6.842652 3.705722 0.000000 6.226039 4.913243 6.118630 1.015093 3.932928 5.418148 3.378123 5.919209 4.552249 2.104148 4.821768 7.569548 4.045150 2.641682 6.098404 4.072770 3.636345 6.041777 5.676621 6.508560 6.581979 7.919471 8.154161 8.015002 2.465613 1.741608 0.000000 0.989687 3.753238 3.999922 6.079606 5.024432 4.789213 3.969969 2.537040 2.601372 4.696746 1.993786 4.636449 3.206800 4.382668 3.875038 5.695414 5.769487 5.815408 4.670491 2.242333 2.411155 5.711816 4.531839 4.617797 5.309812 6.581413 6.728496 0.000000 2.230988 2.137514 6.332653 6.455611 6.657993 7.037147 5.219521 4.953728 4.229000 5.165207 2.870834 7.256771 2.777968 4.105407 1.101993 7.084359 7.355114 8.087178 7.136175 5.136419 4.608544 8.238828 7.029459 7.504685 4.523437 7.253342 6.717801 3.101765 0.000000 3.428731 2.131786 6.747263 5.879769 6.631785 7.340273 5.188870 5.576650 4.573905 4.796781 3.393881 7.861046 2.765154 3.650082 1.107900 6.836829 7.302185 8.327805 7.636454 6.061943 5.266488 8.711897 7.676617 8.313050 3.792148 6.713196 5.974178 4.413684 1.809124 0.000000 3.846357 2.057856 7.791095 6.756492 7.659121 8.293094 6.146475 6.466343 5.461983 5.672424 4.082894 8.852672 3.338891 4.344108 1.101139 8.064675 8.199101 9.354080 8.365398 6.669980 6.258834 9.796377 8.714811 9.108885 4.312348 7.681414 6.746645 4.721873 1.812683 1.807038 0.000000 0.9033750 0.4356774 0.3019889 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= 179 179 179 179 179 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 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= 38038 LenC2= 6959 LenP2D= 23277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.00D-04 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.533045455392 -687.608951699061 -0.075906243669 -687.765476036814 -0.156524337753 -687.772695662809 -0.007219625996 -687.784112924496 -0.011417261686 -687.785128804816 -0.001015880320 -687.785155240828 -0.000026436012 -687.785161138580 -0.000005897751 -687.785128308960 0.000032829620 -687.785128059714 0.000000249246 -687.785128633677 -0.000000573963 -687.785128689017 -0.000000055340 -687.785128699892 -0.000000010875 -687.785128700169 -0.000000000276 -687.785128700265 -0.000000000096 -687.785128700234 0.000000000031 -687.785128700 16 6.849467601685e+02 -3.664452080226e+03 1.262069748376e+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= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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. -6.21949450e-01 1.13294907e-01 3.96392449e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003832730 0.026196766 -0.000044538 0.011796943 0.000453256 0.000144284 -0.000822818 0.006498831 0.019164098 -0.002878036 0.005516838 -0.005670154 -0.007581795 -0.006944252 0.000759099 -0.002523124 -0.003001921 -0.012932318 0.000586037 -0.005982756 0.002003014 -0.007730820 0.000489833 -0.018722429 0.005016351 0.000979842 -0.000813827 0.000024519 -0.008733091 0.004199871 -0.001549149 -0.014877930 0.000695277 0.001099644 -0.008126161 -0.017853064 -0.006377091 -0.015889104 0.000337318 -0.008140754 0.001449858 0.000424133 0.012949930 -0.002916345 -0.004362910 -0.003335507 0.000372792 0.001851636 0.000813048 -0.000300636 0.000485782 0.002403120 0.002180329 -0.000733118 0.002142931 0.002948348 0.003947503 -0.003635422 0.003023826 0.004774574 0.000239058 -0.001027171 0.008077428 -0.001669458 -0.001035492 0.000762717 0.001299174 0.002298705 -0.000590496 0.002723537 0.002313527 0.010539897 0.004082660 -0.002386196 0.000175410 -0.011162587 -0.003646910 -0.000002646 0.009529795 -0.004259736 0.002343359 -0.002365456 0.005139202 -0.000266773 0.001685712 0.007874880 0.002882464 0.002095031 0.004644497 -0.001242088 0.005117256 0.006746370 -0.000333505 0.026196766 0.006664775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.797897544429 -687.797919124015 -0.000021579586 -687.797918978608 0.000000145407 -687.797883552104 0.000035426504 -687.797883592527 -0.000000040423 -687.797883725142 -0.000000132615 -687.797883843477 -0.000000118335 -687.797883845419 -0.000000001941 -687.797883845575 -0.000000000156 -687.797883845617 -0.000000000042 -687.797883845591 0.000000000026 -687.797883846 11 6.844453670626e+02 -3.647395489968e+03 1.253853754184e+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= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777633 -18.762578 -13.996958 -13.992048 -9.943614 -9.940461 -9.936191 -9.928750 -9.920995 -9.920649 -9.913649 -9.904687 -9.898733 -9.896453 -9.883423 -0.953650 -0.931316 -0.847880 -0.829306 -0.753288 -0.704564 -0.685239 -0.647020 -0.628386 -0.612377 -0.571380 -0.559185 -0.536146 -0.497581 -0.480400 -0.466090 -0.455830 -0.431097 -0.423230 -0.414004 -0.395906 -0.391433 -0.384358 -0.377089 -0.367222 -0.366157 -0.353395 -0.344167 -0.336449 -0.332204 -0.321140 -0.310249 -0.295178 -0.291555 -0.287561 -0.262683 -0.236551 -0.216352 -0.182389 -0.165311 -0.149852 -0.016757 0.001571 0.027188 0.058631 0.067937 0.072262 0.093007 0.101875 0.109609 0.116110 0.126803 0.135247 0.140582 0.148041 0.156686 0.160812 0.163238 0.167314 0.174019 0.181469 0.188166 0.192837 0.200098 0.211865 0.215977 0.216418 0.226617 0.231099 0.244578 0.249275 0.254188 0.266994 0.272258 0.280840 0.293409 0.304354 0.308159 0.328528 0.333708 0.338570 0.342754 0.352572 0.358870 0.370444 0.378911 0.392705 0.394820 0.398608 0.412969 0.414437 0.425070 0.435670 0.443539 0.456050 0.460324 0.473900 0.484802 0.500046 0.502194 0.545221 0.553490 0.559628 0.583688 0.597588 0.603456 0.618862 0.648119 0.668676 0.705217 0.724980 0.751792 0.763327 0.770815 0.784237 0.792739 0.837933 0.846829 0.858513 0.879192 0.885156 0.907317 0.922537 0.940014 0.949458 0.966378 0.972274 0.988781 1.020861 1.026058 1.041097 1.072655 1.088046 1.105260 1.120775 1.133396 1.149706 1.150056 1.159164 1.166080 1.198679 1.206923 1.236826 1.247996 1.272809 1.347611 1.366238 1.431653 1.482130 1.574529 1.736332 1.769857 22.318499 22.539064 22.542760 22.581289 22.591346 22.607192 22.647188 22.677711 22.726556 22.735662 22.838335 31.506525 31.541641 41.531876 41.578186 29.117467 29.117408 22.047232 22.049172 15.956072 15.955179 15.956289 15.957308 15.958243 15.958513 15.957492 15.953356 15.956488 15.953913 15.953554 2.509587 2.597723 1.714650 1.836092 1.664811 1.515325 1.594361 1.709256 1.605824 1.587174 1.554900 1.532753 1.648871 1.412157 1.499301 1.458672 1.681316 1.408750 1.099971 1.243511 1.401344 1.463906 1.233808 1.110289 1.194454 1.414331 1.262079 1.376068 1.224374 1.374481 1.466834 1.421843 1.581375 1.643515 1.580135 2.019106 1.946291 1.730678 1.705443 1.654100 1.695540 1.520373 1.765775 1.636597 1.372264 1.671519 1.340291 1.181587 1.467397 1.487566 1.523490 1.679879 1.393329 1.193478 1.238922 1.305630 1.365282 1.334279 1.388483 1.180362 1.549030 1.342600 1.306542 1.130410 1.693861 1.843503 1.678658 1.823448 1.407999 1.272073 1.557209 1.702615 1.739453 1.403860 1.533878 1.487101 1.474753 1.682351 1.627549 1.658280 1.888328 1.491636 1.801578 1.670463 2.354461 1.889208 2.265431 1.804712 1.933354 1.880417 1.919437 2.504930 1.929869 2.076674 1.938082 2.378650 1.985381 1.819782 1.701293 2.463116 1.953306 1.909336 1.929395 2.169931 2.180429 2.426149 2.687481 2.431600 2.675153 2.648375 2.385513 2.570607 2.385786 2.489547 2.340652 2.468602 2.966819 2.701482 2.898793 2.510918 2.560306 2.783636 2.978377 2.978376 2.890890 2.902328 3.039088 2.757901 2.812106 2.811972 2.564106 2.675204 2.703391 2.702025 2.710204 2.701142 2.720137 2.887644 2.695820 2.897522 2.758486 2.935119 2.656317 2.810422 2.883266 2.919577 3.211290 3.409443 3.050682 3.754148 5.114894 5.349181 57.408863 57.395833 57.393716 57.403553 57.407176 57.411966 57.399683 57.393938 57.394848 57.393838 57.388532 80.071174 80.072281 105.845674 105.841492 6.844453670626D+02 PT5450.500S 2018-03-21T17:44:09.000+01:00 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.449315 -0.260859 -0.084169 -0.654275 -0.530784 -0.415910 0.191495 -0.492296 0.219330 0.289356 -0.111104 -0.637705 0.222844 -0.605867 -0.499738 0.230810 0.208171 0.215250 0.198755 0.177042 0.268046 0.233446 0.228076 0.196633 0.249105 0.296590 0.289767 0.352296 0.208061 0.247278 0.219674 0.00000 -9.94046 -9.93619 -9.92875 -9.92099 -9.92065 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77763 -18.76258 -13.99696 -13.99205 -9.94361 -9.94046 -9.93619 -9.92875 -9.92099 -9.92065 -9.91365 -9.90469 -9.89873 -9.89645 -9.88342 -0.95365 -0.93132 -0.84788 -0.82931 -0.75329 -0.70456 -0.68524 -0.64702 -0.62839 -0.61238 -0.57138 -0.55919 -0.53615 -0.49758 -0.48040 -0.46609 -0.45583 -0.43110 -0.42323 -0.41400 -0.39591 -0.39143 -0.38436 -0.37709 -0.36722 -0.36616 -0.35339 -0.34417 -0.33645 -0.33220 -0.32114 -0.31025 -0.29518 -0.29155 -0.28756 -0.26268 -0.23655 -0.21635 -0.18239 -0.16531 -0.14985 -0.01676 0.00157 0.02719 0.05863 0.06794 0.07226 0.09301 0.10188 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0.0235455 @ -0.000008506 0.000020900 -0.000015521 -0.000005475 -0.000000277 0.000004022 -0.000002318 0.000000262 0.000013926 0.000005801 0.000007773 -0.000026553 0.000003033 0.000003931 -0.000000965 0.000000787 0.000003249 -0.000009777 -0.000008142 0.000009532 -0.000000792 -0.000005126 -0.000002050 -0.000006730 0.000001480 -0.000001142 -0.000005757 0.000008083 -0.000008044 0.000005557 0.000010574 -0.000020997 0.000004796 0.000002283 -0.000006128 -0.000003118 -0.000000853 0.000003719 0.000001353 -0.000005524 -0.000003939 -0.000000693 -0.000003143 0.000000854 -0.000007442 0.000004285 -0.000004430 -0.000000175 -0.000004824 -0.000000486 0.000002974 -0.000000431 -0.000001542 0.000000882 0.000001340 -0.000001087 0.000003165 -0.000000742 -0.000002651 0.000000067 0.000002133 0.000001487 0.000004560 -0.000002501 -0.000001030 0.000001092 -0.000001334 -0.000001118 0.000000959 -0.000000485 -0.000001293 0.000001022 0.000001326 -0.000001099 0.000000791 0.000003366 0.000000830 0.000010721 -0.000001357 -0.000000231 0.000004782 0.000006718 -0.000001784 0.000012027 0.000000844 0.000000442 0.000001017 -0.000003523 0.000003099 0.000002920 0.000002232 0.000003249 0.000000887 192.1298999999999 AuxInfo=1/0/N:12,15,5,6,14,8,7,9,10,13,11,4,3,1,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:31OONNCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7s8;s4s7;s1s9;s3;s2s11;s10s13;s2;s5;s5;s6;s6;s8;s8;s12;s12;s12;s14;s4;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000280241 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,15,5,6,14,8,7,9,10,13,11,4,3,1,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:31OONNCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7s8;s4s7;s1s9;s3;s2s11;s10s13;s2;s5;s5;s6;s6;s8;s8;s12;s12;s12;s14;s4;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31726.inp" -scrdir="/scratch/" chk=000280241-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280241 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000142 0.000030 0.030395 0.007460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.2984555887 182 424 182 56 56 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 0 192.1298999999999 AuxInfo=1/0/N:12,15,5,6,14,8,7,9,10,13,11,4,3,1,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:31OONNCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7s8;s4s7;s1s9;s3;s2s11;s10s13;s2;s5;s5;s6;s6;s8;s8;s12;s12;s12;s14;s4;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899521 0.000000 4.327656 6.250184 0.000000 5.666496 4.834022 5.130148 0.000000 5.024044 5.777580 2.467484 2.918326 0.000000 5.075212 6.512282 1.477914 4.408746 1.539456 0.000000 3.773305 4.258003 2.855949 2.459667 1.520794 2.533475 0.000000 2.872369 5.018471 1.474385 5.020812 2.975515 2.444987 2.561949 0.000000 2.479162 3.774628 2.503127 3.739436 2.546989 2.839531 1.414617 1.523491 0.000000 4.264173 3.713736 4.277014 1.402614 2.562787 3.856760 1.429434 3.862907 2.451597 0.000000 1.427677 2.498200 3.795668 4.239174 3.854865 4.237445 2.463056 2.520330 1.418219 2.836691 0.000000 5.168633 7.454473 1.472451 6.572646 3.795960 2.469683 4.311086 2.440632 3.810261 5.737768 4.957720 0.000000 2.449773 1.409052 4.949939 3.736732 4.373303 5.137887 2.852795 3.832681 2.456479 2.462492 1.418336 6.232388 0.000000 3.737426 2.396026 5.126780 2.440911 3.859089 4.973406 2.460846 4.339582 2.817249 1.418086 2.440174 6.543076 1.409415 0.000000 2.932800 1.477292 6.728251 5.984446 6.662870 7.271384 5.166687 5.429943 4.435286 4.815824 3.083016 7.804836 2.462131 3.585099 0.000000 5.602631 6.277296 2.805803 3.106334 1.109716 2.165709 2.172749 3.530497 3.174464 2.984389 4.438987 4.059002 4.886966 4.287032 7.041363 0.000000 5.780887 6.218188 3.413590 2.687863 1.110862 2.164413 2.171108 3.904957 3.362364 2.764225 4.547187 4.617578 4.861915 4.130913 7.270818 1.788971 0.000000 6.127861 7.577658 2.106086 5.038458 2.180741 1.105374 3.479782 3.386029 3.902233 4.714312 5.312937 2.605964 6.189660 5.930568 8.319068 2.418101 2.563250 0.000000 5.088048 6.543063 2.160310 4.713707 2.188449 1.121636 2.899236 2.701832 3.077439 4.126938 4.334794 2.866265 5.236587 5.141962 7.406118 3.085408 2.426819 1.794855 0.000000 2.912010 5.257449 2.151088 5.637188 3.630891 2.862276 3.236042 1.132172 2.173997 4.465676 2.863920 2.658671 4.202543 4.836943 5.717513 4.378209 4.370815 3.787285 2.670636 0.000000 2.676972 5.109096 2.103703 5.731874 3.858068 3.380684 3.338765 1.108381 2.159351 4.515546 2.728875 2.706134 4.080124 4.790453 5.211226 4.200170 4.869704 4.195206 3.757047 1.793524 0.000000 6.195189 8.342407 2.117942 6.907929 4.028752 2.704672 4.857490 3.394035 4.616714 6.258302 5.864825 1.104261 7.062455 7.214324 8.730019 4.094738 4.756140 2.367612 3.238154 3.700497 3.678515 0.000000 5.048803 7.531565 2.118221 7.184969 4.565670 3.415744 4.851330 2.671242 4.123669 6.240370 5.076059 1.105348 6.409335 6.887429 7.670719 4.721704 5.495470 3.619619 3.862282 2.946296 2.463157 1.786854 0.000000 5.314785 7.698269 2.176141 7.028234 4.284815 2.825927 4.748500 2.785214 4.171549 6.162943 5.225655 1.120822 6.532930 6.915406 8.112460 4.767121 4.949041 3.008898 2.774638 2.522168 3.184957 1.801177 1.798943 0.000000 4.597154 2.562984 6.197781 2.698362 4.754799 5.971959 3.463384 5.433683 3.912031 2.195573 3.419396 7.625937 2.149125 1.095246 3.772257 5.103608 4.881068 6.886613 6.124745 5.910911 5.852731 8.269705 7.970824 8.001006 0.000000 6.266632 5.754630 4.970944 1.014023 2.572454 4.076604 2.684849 5.154962 4.085410 2.115404 4.852319 6.351051 4.568752 3.364966 6.857296 2.587874 2.158838 4.509556 4.469436 5.806676 5.919676 6.531139 7.045510 6.842651 3.705722 0.000000 6.226039 4.913243 6.118631 1.015094 3.932928 5.418149 3.378124 5.919209 4.552250 2.104148 4.821768 7.569549 4.045150 2.641682 6.098405 4.072770 3.636345 6.041778 5.676621 6.508561 6.581979 7.919472 8.154162 8.015003 2.465613 1.741608 0.000000 0.989687 3.753238 3.999923 6.079607 5.024432 4.789213 3.969969 2.537041 2.601372 4.696746 1.993786 4.636449 3.206800 4.382669 3.875038 5.695415 5.769487 5.815409 4.670492 2.242334 2.411155 5.711816 4.531840 4.617797 5.309813 6.581413 6.728497 0.000000 2.230988 2.137514 6.332654 6.455610 6.657993 7.037147 5.219521 4.953728 4.229000 5.165207 2.870834 7.256771 2.777968 4.105406 1.101993 7.084359 7.355114 8.087178 7.136175 5.136419 4.608544 8.238827 7.029459 7.504684 4.523437 7.253342 6.717802 3.101765 0.000000 3.428730 2.131786 6.747264 5.879769 6.631785 7.340274 5.188871 5.576650 4.573905 4.796780 3.393880 7.861046 2.765154 3.650081 1.107900 6.836829 7.302185 8.327805 7.636454 6.061944 5.266488 8.711896 7.676617 8.313050 3.792148 6.713196 5.974178 4.413684 1.809124 0.000000 3.846357 2.057856 7.791096 6.756492 7.659121 8.293095 6.146476 6.466343 5.461983 5.672424 4.082894 8.852673 3.338892 4.344109 1.101139 8.064676 8.199101 9.354080 8.365399 6.669981 6.258835 9.796378 8.714812 9.108885 4.312348 7.681414 6.746645 4.721873 1.812683 1.807037 0.000000 C11H16N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,15,5,6,14,8,7,9,10,13,11,4,3,1,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:31OONNCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s7s8;s4s7;s1s9;s3;s2s11;s10s13;s2;s5;s5;s6;s6;s8;s8;s12;s12;s12;s14;s4;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9033749 0.4356774 0.3019889 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= 38038 LenC2= 6959 LenP2D= 23277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.00D-04 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.556559080035 -687.626590048409 -0.070030968374 -687.777997875996 -0.151407827587 -687.787928057956 -0.009930181960 -687.796687617387 -0.008759559431 -687.797838774209 -0.001151156822 -687.797874532324 -0.000035758115 -687.797880355509 -0.000005823185 -687.797870246758 0.000010108751 -687.797870033345 0.000000213412 -687.797870491530 -0.000000458184 -687.797870532347 -0.000000040818 -687.797870542290 -0.000000009943 -687.797870542543 -0.000000000252 -687.797870542578 -0.000000000035 -687.797870542574 0.000000000004 -687.797870543 16 6.844454075547e+02 -3.647395403146e+03 1.253853669460e+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= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 7.35D-15 1.04D-09 XBig12= 3.13D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 9.67D+01 2.03D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.52D-01 4.77D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.37D-04 8.68D-04. 55 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.28D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 9.82D-13 1.02D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 9.46D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.268 -5.355 163.790 1.213 2.975 83.115 294.560 -20.861 315.816 -5.179 10.589 139.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1723.500S 2018-03-21T17:51:27.000+01:00 -18.77763 -18.76258 -13.99696 -13.99205 -9.94362 -9.94046 -9.93619 -9.92875 -9.92099 -9.92065 -9.91365 -9.90469 -9.89873 -9.89645 -9.88342 -0.95365 -0.93132 -0.84788 -0.82931 -0.75329 -0.70456 -0.68524 -0.64702 -0.62839 -0.61238 -0.57138 -0.55919 -0.53615 -0.49758 -0.48040 -0.46609 -0.45583 -0.43109 -0.42323 -0.41400 -0.39591 -0.39143 -0.38436 -0.37709 -0.36722 -0.36616 -0.35340 -0.34417 -0.33645 -0.33220 -0.32114 -0.31025 -0.29518 -0.29155 -0.28756 -0.26268 -0.23655 -0.21635 -0.18239 -0.16531 -0.14985 -0.01676 0.00157 0.02718 0.05863 0.06794 0.07226 0.09301 0.10188 0.10961 0.11611 0.12680 0.13525 0.14058 0.14805 0.15669 0.16081 0.16324 0.16731 0.17402 0.18147 0.18816 0.19284 0.20009 0.21187 0.21597 0.21642 0.22661 0.23109 0.24457 0.24927 0.25419 0.26698 0.27226 0.28084 0.29340 0.30435 0.30815 0.32852 0.33370 0.33857 0.34275 0.35258 0.35886 0.37044 0.37891 0.39270 0.39482 0.39860 0.41296 0.41443 0.42506 0.43565 0.44352 0.45605 0.46033 0.47390 0.48479 0.50003 0.50219 0.54522 0.55348 0.55963 0.58369 0.59758 0.60344 0.61885 0.64812 0.66869 0.70521 0.72496 0.75181 0.76333 0.77081 0.78424 0.79274 0.83794 0.84683 0.85851 0.87919 0.88516 0.90732 0.92254 0.94002 0.94946 0.96638 0.97227 0.98879 1.02085 1.02606 1.04110 1.07265 1.08805 1.10527 1.12078 1.13339 1.14971 1.15006 1.15917 1.16609 1.19868 1.20692 1.23682 1.24800 1.27280 1.34760 1.36623 1.43164 1.48213 1.57453 1.73632 1.76985 22.31850 22.53906 22.54276 22.58129 22.59134 22.60719 22.64719 22.67771 22.72655 22.73566 22.83833 31.50652 31.54164 41.53187 41.57818 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.452246 -0.294715 -0.076720 -0.715985 -0.517222 -0.413433 0.148177 -0.509789 0.246104 0.399828 -0.086293 -0.624927 0.237450 -0.646068 -0.525218 0.231676 0.195707 0.216021 0.192826 0.168482 0.262961 0.230224 0.225336 0.185858 0.240465 0.316313 0.306625 0.361142 0.266450 0.208251 0.222719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.091104 -0.294715 -0.076720 -0.093046 -0.089838 -0.004586 0.148177 -0.078346 0.246104 0.399828 -0.086293 0.016490 0.237450 -0.405603 0.172202 0.00000 -1.11895401e+00 3.28750824e-01 5.07777561e-03 1.80268333e+02 -5.35504105e+00 1.63790122e+02 1.21315917e+00 2.97534877e+00 8.31151126e+01 -9.1627 0.0007 0.0008 0.0010 5.4500 7.9536 63.5796 75.5003 96.4356 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 63.5521 75.4745 96.4281 132.6079 149.5710 170.5721 198.7454 216.1191 230.1200 250.3784 250.9492 266.2950 295.3971 306.5556 319.1908 328.5149 351.6108 360.0931 391.3552 400.0889 435.7784 474.1913 535.2953 556.8371 583.7670 651.7351 668.8920 691.7261 717.5075 784.3315 828.3795 852.9072 910.0329 964.3798 973.6179 993.2216 1017.9832 1050.4047 1059.5116 1072.3330 1098.4724 1113.0678 1114.7580 1146.4383 1156.4503 1172.1521 1194.1535 1204.4419 1213.0370 1244.8114 1260.3645 1292.9078 1334.7231 1339.5759 1364.7255 1376.1315 1403.5277 1421.7693 1432.9702 1443.0981 1452.0426 1455.6911 1460.9365 1465.0901 1479.7193 1481.4342 1485.5018 1499.5141 1602.1848 1621.0062 1640.3895 2716.0909 2836.7902 2853.1448 2945.8422 2969.8012 2985.8200 2994.6217 3018.2763 3035.3740 3078.1820 3078.6998 3122.4292 3147.7851 3557.7400 3578.4045 3718.2155 3.5840 2.5101 2.8976 2.6950 1.4373 3.7219 2.2009 2.4941 1.5212 1.2969 1.6809 1.4256 3.4555 3.0615 2.7119 2.4793 1.4861 2.5192 3.4285 3.4790 4.3195 5.8215 3.5504 3.5064 3.6472 6.1760 4.2496 5.3264 3.0226 3.5910 2.7649 1.7451 3.2156 3.3746 2.2217 1.9942 2.5137 1.8791 1.8361 2.2951 2.4175 1.2416 1.3485 2.2800 1.3722 1.8605 1.2947 2.0182 1.6878 1.5689 1.5782 1.6197 1.6982 1.9017 2.0947 2.1938 3.0130 2.3804 1.1841 1.6632 1.1650 1.0602 1.1352 1.0665 1.1145 1.1014 1.0601 3.6568 7.7221 3.2174 1.4671 1.0707 1.0673 1.0609 1.0585 1.0354 1.0830 1.1004 1.0719 1.0890 1.1007 1.0960 1.1047 1.0916 1.0662 1.0449 1.1034 0.0085 0.0084 0.0159 0.0279 0.0189 0.0638 0.0512 0.0686 0.0475 0.0479 0.0624 0.0596 0.1777 0.1695 0.1628 0.1576 0.1082 0.1925 0.3094 0.3281 0.4833 0.7712 0.5994 0.6406 0.7323 1.5456 1.1202 1.5016 0.9168 1.3016 1.1178 0.7480 1.5690 1.8491 1.2408 1.1591 1.5348 1.2216 1.2144 1.5549 1.7187 0.9063 0.9873 1.7656 1.0812 1.5061 1.0878 1.7250 1.4632 1.4324 1.4771 1.5952 1.7825 2.0106 2.2986 2.4477 3.4969 2.8351 1.4325 2.0408 1.4473 1.3237 1.4275 1.3488 1.4378 1.4242 1.3784 4.8446 11.6791 4.9811 2.3260 4.6540 5.0606 5.0884 5.4121 5.3803 5.6886 5.8140 5.7534 5.9114 6.1445 6.1207 6.3458 6.3727 7.9513 7.8830 8.9880 1.1376 5.0794 2.0970 12.7717 3.1743 2.5910 0.1238 26.0445 1.7178 73.5190 58.7581 162.7806 32.2145 6.4740 3.4689 6.2022 71.8801 4.7356 7.0288 6.1289 1.6639 1.3271 3.8275 2.5157 1.6893 2.3964 1.6113 19.6375 2.3375 15.4567 14.5656 38.0810 15.6924 31.9777 5.3779 2.2931 39.4316 10.3020 12.6576 49.8428 8.2990 9.9367 10.6336 53.2237 21.0526 254.6889 8.9808 10.2377 2.9232 32.0889 9.7260 1.5959 8.4356 17.1784 2.1707 43.6780 12.6061 28.3541 2.1408 14.9175 41.0713 6.0151 26.3867 12.8873 12.3226 0.5219 37.2113 117.0550 37.4655 17.1453 243.0120 111.1149 52.3566 213.5485 47.7490 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