Gaussian 09 GINC-KIMIK2028 CBGUSER 000284334 EM64L-G09RevD.01 30-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 256.1720999999999 0 1 AuxInfo=1/0/N:14,15,12,19,9,10,17,20,16,13,7,8,11,18,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s6;s7;s8;;s9s10;s4s11;s7;s8;s11;s11;s5s16;s17;s18s19;s9;s10;s13;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32286.inp" -scrdir="/scratch/" chk=000284334.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 000284334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 4 5 5 6 13 18 7 8 9 14 10 15 12 21 12 22 13 16 17 24 23 25 26 27 28 29 30 18 31 19 32 20 20 33 34 1.2413 1.2206 1.2215 1.474 1.3305 1.481 1.4109 1.4108 1.4021 1.4897 1.4021 1.4898 1.3965 1.0889 1.3966 1.0889 1.4602 1.4079 1.4086 1.0916 1.0971 1.1047 1.0985 1.1008 1.0987 1.1042 1.1008 1.3988 1.0948 1.3977 1.0997 1.4033 1.395 1.0913 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 2 2 3 4 4 7 6 6 9 6 6 10 7 7 12 8 8 12 13 13 16 9 9 10 4 4 11 7 7 7 25 25 26 8 8 8 28 28 29 11 11 18 11 11 19 5 5 16 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 13 13 3 18 18 7 8 8 9 14 14 10 15 15 12 21 21 12 22 22 16 17 17 10 24 24 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 16 20 20 20 33 33 19 34 34 116.846 125.7991 117.3548 124.5454 117.7502 117.7044 119.0975 119.2174 121.6523 118.4305 120.7394 120.8301 118.4243 120.788 120.7877 120.3583 119.779 119.8613 120.3668 119.7845 119.8474 117.9522 122.9827 119.0651 120.7393 119.6331 119.6271 125.2941 118.4827 116.2231 111.1929 112.9652 111.9278 106.6557 106.8244 106.9043 112.9353 111.2302 111.964 106.6225 106.8686 106.847 119.3608 121.1075 119.5317 120.6864 119.5098 119.8038 119.0577 119.242 121.7003 120.6052 119.6384 119.7564 118.5822 120.0599 121.3578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 1 13 13 1 1 6 6 2 2 3 3 4 4 8 8 4 4 7 7 6 6 14 14 6 6 6 9 9 9 6 6 15 15 6 6 6 10 10 10 7 7 21 21 8 8 22 22 16 16 17 17 13 13 17 17 13 13 16 16 11 11 31 31 11 11 32 32 5 5 16 16 17 17 33 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 13 13 13 13 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 8 7 8 11 23 11 23 16 20 16 20 9 14 9 14 10 15 10 15 12 21 12 21 25 26 27 25 26 27 12 22 12 22 28 29 30 28 29 30 10 24 10 24 9 24 9 24 4 23 4 23 18 31 18 31 19 32 19 32 5 20 5 20 20 33 20 33 19 34 19 34 18 34 18 34 -86.8034 91.1484 93.0959 -88.9524 -0.1038 179.8495 -179.993 -0.0397 179.9777 -0.0206 -0.0194 179.9822 179.8478 -0.1675 1.9479 -178.0675 -179.8319 0.1024 -1.9344 177.9999 -0.8711 179.5543 179.1443 -0.4304 56.4019 176.2814 -62.9868 -123.6138 -3.7343 116.9976 0.8443 -179.581 -179.0901 0.4847 -177.053 -57.2104 62.2567 2.8798 122.7225 -117.8105 -0.1721 -179.9073 179.4021 -0.333 0.1859 179.9211 -179.3886 0.3466 179.8762 -0.078 -0.1333 179.9125 179.9822 -0.0278 -0.0087 179.9814 -179.9857 0.0162 0.0047 -179.9934 -179.9906 0.0077 0.0192 -179.9825 0.0006 -179.9989 179.9986 -0.0008 179.9958 -0.003 -0.0024 179.9987 -0.0017 179.9971 179.9977 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9483 LenP2D= 30702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.75D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00124 0.00251 0.00619 0.01287 0.01564 0.01574 0.01647 0.01774 0.01845 0.01914 0.01999 0.02023 0.02041 0.02061 0.02070 0.02093 0.02102 0.02107 0.02115 0.02134 0.02138 0.02165 0.02218 0.02451 0.03540 0.07153 0.07235 0.07276 0.07324 0.09725 0.14283 0.14630 0.15599 0.15845 0.15975 0.15995 0.15999 0.15999 0.16001 0.16001 0.16004 0.16049 0.16092 0.16297 0.18750 0.19391 0.21836 0.21998 0.22294 0.23448 0.23571 0.23917 0.24065 0.24858 0.24994 0.25001 0.25062 0.25347 0.28629 0.30645 0.32037 0.33164 0.33326 0.33426 0.33454 0.33579 0.33692 0.33842 0.33976 0.34024 0.34227 0.34322 0.34634 0.34664 0.34732 0.34936 0.35155 0.35290 0.40135 0.41443 0.41650 0.42893 0.44016 0.44232 0.44812 0.45118 0.45613 0.45922 0.46069 0.46827 0.50692 0.53645 0.64296 0.67753 0.94908 RFO step: Lambda=-6.40391804D-09. 1 2 0.00078344 0.00000024 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.52672 2.43885 2.44092 2.79271 2.54338 2.80891 2.68165 2.68016 2.67539 2.86533 2.67805 2.86899 2.66946 2.07058 2.66739 2.07058 2.74569 2.69498 2.70879 2.07002 2.06689 2.08782 2.08270 2.09053 2.08350 2.08777 2.09043 2.65347 2.06855 2.66702 2.06354 2.67135 2.66482 2.06889 2.06507 2.01767 2.19140 2.07410 2.16356 2.05862 2.06101 2.05594 2.06871 2.15712 2.04536 2.11689 2.12083 2.04437 2.12616 2.11253 2.10933 2.07753 2.09631 2.10998 2.07760 2.09558 2.04158 2.17275 2.06885 2.09978 2.09170 2.09165 2.20461 1.99876 2.07981 1.92908 1.93540 1.95174 1.89597 1.86414 1.88502 1.93013 1.94285 1.95366 1.88806 1.87709 1.86900 2.08677 2.11985 2.07657 2.09937 2.06472 2.11909 2.06928 2.07635 2.13756 2.11720 2.08225 2.08374 2.05662 2.08953 2.13703 -1.35422 1.73220 1.78231 -1.41446 -0.01664 3.12738 3.13056 -0.00861 -3.13814 0.00443 0.00394 -3.13667 3.11537 -0.01088 0.03197 -3.09427 -3.11078 0.01435 -0.02779 3.09734 -0.01369 3.13450 3.11252 -0.02248 1.04306 -3.13641 -1.03132 -2.08252 0.02119 2.12628 0.00523 3.13867 -3.12004 0.01341 -2.91242 -0.81304 1.27807 0.21207 2.31145 -1.88062 -0.00716 -3.13740 3.12776 -0.00247 0.01158 -3.14137 -3.12178 0.00846 -3.13615 0.00291 0.00358 -3.14054 3.13941 -0.00163 -0.00043 -3.14147 -3.13879 0.00284 0.00092 -3.14064 -3.14059 -0.00002 0.00046 3.14104 -0.00097 3.14084 3.14059 -0.00079 3.14056 -0.00068 -0.00001 -3.14125 0.00050 -3.14145 -3.14131 -0.00007 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00004 0.00004 0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00101 -0.00103 -0.00095 -0.00097 0.00013 0.00014 0.00007 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00000 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00025 0.00020 0.00022 0.00033 0.00027 0.00029 0.00003 0.00002 0.00002 0.00001 -0.00045 -0.00044 -0.00047 -0.00044 -0.00043 -0.00046 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00010 -0.00009 -0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00003 -0.00008 -0.00004 -0.00009 -0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00011 -0.00002 -0.00002 0.00007 0.00011 0.00011 0.00002 0.00002 0.00001 0.00001 -0.00008 -0.00008 0.00048 0.00049 0.00049 0.00057 0.00058 0.00058 -0.00002 0.00002 -0.00001 0.00002 -0.00013 -0.00011 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-0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00097 -0.00107 -0.00090 -0.00100 0.00005 0.00010 -0.00002 0.00003 0.00001 0.00001 -0.00005 -0.00006 -0.00013 0.00003 -0.00002 0.00014 0.00011 0.00012 0.00000 0.00001 0.00002 0.00003 -0.00014 -0.00013 0.00073 0.00069 0.00071 0.00090 0.00085 0.00088 0.00001 0.00004 0.00000 0.00004 -0.00058 -0.00055 -0.00062 -0.00057 -0.00055 -0.00062 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00006 0.00001 0.00007 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 2.52663 2.43889 2.44096 2.79274 2.54340 2.80883 2.68164 2.68016 2.67540 2.86534 2.67805 2.86899 2.66948 2.07059 2.66741 2.07059 2.74570 2.69497 2.70880 2.07002 2.06687 2.08784 2.08271 2.09053 2.08351 2.08778 2.09045 2.65348 2.06857 2.66704 2.06353 2.67136 2.66481 2.06889 2.06508 2.01772 2.19143 2.07403 2.16357 2.05862 2.06100 2.05598 2.06864 2.15714 2.04535 2.11693 2.12080 2.04437 2.12612 2.11258 2.10934 2.07751 2.09631 2.10997 2.07758 2.09560 2.04157 2.17276 2.06885 2.09977 2.09170 2.09166 2.20459 1.99875 2.07985 1.92912 1.93536 1.95180 1.89594 1.86410 1.88503 1.93014 1.94279 1.95365 1.88810 1.87713 1.86898 2.08679 2.11985 2.07655 2.09936 2.06474 2.11909 2.06928 2.07637 2.13753 2.11721 2.08225 2.08373 2.05664 2.08952 2.13703 -1.35519 1.73113 1.78141 -1.41546 -0.01659 3.12748 3.13054 -0.00858 -3.13813 0.00444 0.00389 -3.13673 3.11524 -0.01085 0.03196 -3.09413 -3.11067 0.01447 -0.02779 3.09735 -0.01367 3.13453 3.11239 -0.02260 1.04379 -3.13572 -1.03061 -2.08163 0.02204 2.12716 0.00524 3.13871 -3.12003 0.01344 -2.91299 -0.81359 1.27745 0.21150 2.31091 -1.88124 -0.00717 -3.13742 3.12775 -0.00250 0.01157 -3.14137 -3.12182 0.00843 -3.13609 0.00292 0.00365 -3.14052 3.13942 -0.00164 -0.00044 -3.14150 -3.13878 0.00283 0.00093 -3.14064 -3.14061 -0.00003 0.00047 3.14104 -0.00097 3.14083 3.14060 -0.00079 3.14059 -0.00067 0.00002 -3.14124 0.00048 -3.14145 -3.14131 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.002723 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.532002e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 4 5 5 6 13 18 7 8 9 14 10 15 12 21 12 22 13 16 17 24 23 25 26 27 28 29 30 18 31 19 32 20 20 33 34 1.3371 1.2906 1.2917 1.4778 1.3459 1.4864 1.4191 1.4183 1.4158 1.5163 1.4172 1.5182 1.4126 1.0957 1.4115 1.0957 1.453 1.4261 1.4334 1.0954 1.0937 1.1048 1.1021 1.1063 1.1025 1.1048 1.1062 1.4042 1.0946 1.4113 1.092 1.4136 1.4102 1.0948 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 6 2 2 3 4 4 7 6 6 9 6 6 10 7 7 12 8 8 12 13 13 16 9 9 10 4 4 11 7 7 7 25 25 26 8 8 8 28 28 29 11 11 18 11 11 19 5 5 16 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 13 13 3 18 18 7 8 8 9 14 14 10 15 15 12 21 21 12 22 22 16 17 17 10 24 24 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 16 20 20 20 33 33 19 34 34 115.604 125.5581 118.8371 123.9626 117.95 118.0874 117.7966 118.5281 123.5939 117.1905 121.2889 121.5145 117.1339 121.8199 121.0393 120.8559 119.0335 120.1095 120.8928 119.0374 120.0681 116.9737 124.4897 118.5365 120.3086 119.8456 119.8427 126.3146 114.5206 119.1646 110.5279 110.8902 111.8265 108.6312 106.8073 108.0037 110.5885 111.317 111.9362 108.1777 107.5495 107.0858 119.5629 121.4587 118.9784 120.2851 118.2999 121.415 118.5608 118.9662 122.4729 121.3067 119.3039 119.3894 117.8359 119.7212 122.4429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 1 13 13 1 1 6 6 2 2 3 3 4 4 8 8 4 4 7 7 6 6 14 14 6 6 6 9 9 9 6 6 15 15 6 6 6 10 10 10 7 7 21 21 8 8 22 22 16 16 17 17 13 13 17 17 13 13 16 16 11 11 31 31 11 11 32 32 5 5 16 16 17 17 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 13 13 13 13 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 8 7 8 11 23 11 23 16 20 16 20 9 14 9 14 10 15 10 15 12 21 12 21 25 26 27 25 26 27 12 22 12 22 28 29 30 28 29 30 10 24 10 24 9 24 9 24 4 23 4 23 18 31 18 31 19 32 19 32 5 20 5 20 20 33 20 33 19 34 19 34 18 34 18 -77.5911 99.2475 102.119 -81.0424 -0.9534 179.1855 179.368 -0.4931 -179.8022 0.2541 0.2257 -179.718 178.4974 -0.6234 1.832 -177.2888 -178.2347 0.822 -1.5923 177.4644 -0.7843 179.5936 178.3344 -1.2878 59.7629 -179.7031 -59.0904 -119.3198 1.2143 121.8269 0.2996 179.8326 -178.7649 0.7681 -166.8692 -46.5836 73.2282 12.151 132.4366 -107.7516 -0.4105 -179.7597 179.2076 -0.1417 0.6634 -179.9873 -178.8648 0.4845 -179.6884 0.1669 0.2049 -179.9397 179.8751 -0.0932 -0.0249 -179.9932 -179.8392 0.1629 0.0526 -179.9453 -179.9426 -0.0009 0.0265 179.9681 -0.0555 179.9569 179.9423 -0.0452 179.941 -0.039 -0.0004 -179.9804 0.0287 -179.9918 -179.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:14,15,12,19,9,10,17,20,16,13,7,8,11,18,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s6;s7;s8;;s9s10;s4s11;s7;s8;s11;s11;s5s16;s17;s18s19;s9;s10;s13;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.556802 0.000000 7.022948 2.161682 0.000000 1.241346 7.204809 6.342720 0.000000 6.665745 1.220623 1.221481 6.185410 0.000000 2.316543 8.406739 7.279712 1.474037 7.311646 0.000000 3.161741 9.110255 7.912910 2.487178 8.006304 1.410878 0.000000 3.195896 9.069396 7.857916 2.488654 7.961496 1.410819 2.463750 0.000000 4.421112 10.333543 8.983111 3.764171 9.192193 2.416652 1.402134 2.819255 0.000000 4.445050 10.298095 8.935490 3.764998 9.153801 2.416457 2.819053 1.402056 2.427908 0.000000 2.906189 4.738209 4.138929 2.479415 3.774485 3.792916 4.626748 4.602048 5.930091 5.911072 0.000000 4.934677 10.867814 9.442015 4.253939 9.704032 2.779941 2.428068 2.428214 1.396516 1.396644 6.466675 0.000000 2.289835 6.013835 5.025289 1.330494 4.939389 2.396943 3.279464 3.248812 4.523026 4.501125 1.460227 5.012624 0.000000 3.341804 8.792795 7.750164 2.889136 7.759036 2.521562 1.489679 3.826071 2.515164 4.308623 4.546357 3.796817 3.486587 0.000000 3.408327 8.707786 7.636789 2.892929 7.666017 2.522252 3.826617 1.489831 4.308968 2.514701 4.496475 3.796737 3.429078 5.041720 0.000000 4.296694 3.570734 2.731989 3.711194 2.482481 4.840680 5.593171 5.552968 6.811774 6.779292 1.407944 7.321793 2.458033 5.476505 5.394030 0.000000 2.808939 4.947481 4.946135 2.997294 4.259175 4.465712 5.300369 5.295995 6.665969 6.662443 1.408588 7.242302 2.521077 5.083481 5.075531 2.427616 0.000000 5.254914 2.316661 2.316817 4.895887 1.481049 6.139873 6.890145 6.855051 8.152438 8.123232 2.422883 8.692504 3.743527 6.644300 6.571424 1.398838 2.778126 0.000000 4.148294 4.131830 4.721786 4.392482 3.760924 5.857263 6.661785 6.655495 8.036079 8.030854 2.438647 8.629896 3.794368 6.332537 6.320390 2.805996 1.397658 2.405940 0.000000 5.217379 2.738714 3.576945 5.191737 2.488651 6.587812 7.369217 7.348704 8.710479 8.693342 2.826768 9.291480 4.286360 7.033191 6.990756 2.447260 2.425872 1.403317 1.395021 0.000000 5.240813 10.989825 9.617776 4.644356 9.855997 3.408001 2.160654 3.908123 1.088947 3.411181 6.705053 2.156482 5.351278 2.726966 5.397795 7.538813 7.426817 8.856581 8.765877 9.422274 0.000000 5.276715 10.930981 9.539117 4.645709 9.792750 3.407864 3.907912 2.160638 3.411060 1.088943 6.675462 2.156445 5.318666 5.397446 2.726207 7.487004 7.421429 8.809163 8.757623 9.394442 4.304094 0.000000 3.246684 6.126079 4.773425 2.089539 4.957918 2.554415 3.287617 3.232136 4.334526 4.293232 2.179851 4.746170 1.097130 3.640042 3.538778 2.617858 3.470539 4.014153 4.618425 4.850705 5.134608 5.072974 0.000000 6.003794 11.870590 10.368968 5.345583 10.692506 3.871576 3.414058 3.414114 2.156272 2.156323 7.536595 1.091646 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10.996177 9.478784 4.266599 9.759555 2.789197 2.459938 2.460662 1.412619 1.411522 6.519189 0.000000 2.385842 6.082935 5.033936 1.345900 4.938026 2.431901 3.371122 3.217083 4.614580 4.507656 1.452959 5.074521 0.000000 3.233311 9.071124 8.020956 2.895772 7.986163 2.558866 1.516265 3.883371 2.558827 4.366883 4.669724 3.857037 3.632688 0.000000 3.605858 8.593734 7.382211 2.924625 7.465506 2.566525 3.889966 1.518205 4.369994 2.555796 4.410505 3.855361 3.347087 5.120683 0.000000 4.393692 3.642080 2.767462 3.733657 2.485310 4.869014 5.704802 5.486479 6.927343 6.755294 1.426122 7.381486 2.454516 5.677193 5.229278 0.000000 2.894496 5.028751 5.026767 3.063255 4.290337 4.536192 5.366419 5.342712 6.742912 6.725605 1.433431 7.324210 2.554314 5.147681 5.111304 2.457987 0.000000 5.356916 2.381862 2.384483 4.933324 1.486410 6.179875 7.001741 6.806284 8.270098 8.111477 2.445701 8.758962 3.748127 6.835363 6.429931 1.404155 2.803935 0.000000 4.249830 4.186370 4.802460 4.469245 3.779476 5.937372 6.744769 6.703936 8.129464 8.097667 2.467187 8.721992 3.827134 6.420839 6.346605 2.826658 1.411326 2.418364 0.000000 5.335187 2.777602 3.656595 5.265110 2.498586 6.663281 7.481730 7.362417 8.831215 8.734546 2.867144 9.385238 4.318255 7.188442 6.944426 2.470099 2.459406 1.413616 1.410160 0.000000 5.188037 11.237499 9.821677 4.646902 10.041459 3.415929 2.170400 3.947746 1.095706 3.441933 6.807536 2.179221 5.465559 2.760564 5.465595 7.698786 7.506604 9.016639 8.866153 9.568076 0.000000 5.382359 10.915329 9.391165 4.656125 9.697163 3.415769 3.946698 2.171709 3.441789 1.095704 6.656222 2.177787 5.306221 5.462341 2.753296 7.424710 7.479321 8.759232 8.814838 9.410549 4.346002 0.000000 3.313752 6.230120 4.801792 2.056604 4.990648 2.530424 3.380976 3.103998 4.423217 4.222740 2.203690 4.769357 1.093749 3.835769 3.331396 2.651714 3.520195 4.053340 4.670867 4.909618 5.268784 4.970790 0.000000 6.038173 12.008531 10.413822 5.361978 10.758121 3.884599 3.448552 3.449322 2.176136 2.175118 7.596411 1.095405 6.147375 4.733271 4.729619 8.415167 8.419309 9.802575 9.816193 10.463467 2.507431 2.505611 5.780093 0.000000 2.709260 9.092197 8.296508 2.855430 8.090519 2.872397 2.166698 4.209579 3.277126 4.846994 4.609642 4.481414 3.767545 1.104829 5.288129 5.781046 4.775297 6.821410 6.018563 6.956422 3.521494 5.917643 4.256277 5.384347 0.000000 4.277596 9.962925 8.865643 3.985325 8.884008 3.468540 2.169212 4.668615 2.655320 4.877713 5.715148 4.064992 4.690418 1.102117 6.020338 6.650095 6.188607 7.791857 7.418880 8.161735 2.394889 5.952930 4.788134 4.748171 1.792576 0.000000 3.407160 8.179695 7.109526 2.871638 7.101098 2.888894 2.184071 4.252160 3.306773 4.897574 4.074796 4.524345 3.193386 1.106260 5.342068 4.910835 4.675597 6.032046 5.856583 6.470295 3.544090 5.977162 3.327222 5.429771 1.775184 1.786657 0.000000 4.576793 9.479118 8.230562 3.994354 8.365408 3.461560 4.657391 2.167442 4.867458 2.653531 5.473001 4.057453 4.442019 5.998612 1.102543 6.226190 6.138971 7.393641 7.331411 7.912502 5.941385 2.399018 4.351840 4.741170 6.182742 6.819538 6.310232 0.000000 3.033474 8.369105 7.436582 2.730808 7.328850 2.814756 4.179110 2.178310 4.869437 3.353461 4.111639 4.546047 3.279390 5.215219 1.104803 5.096136 4.521901 6.168302 5.721849 6.468222 5.942925 3.632318 3.605954 5.470887 5.152894 6.187449 5.453281 1.787791 0.000000 3.996632 7.780681 6.454523 3.099710 6.632776 2.994984 4.331579 2.187108 4.904724 3.220916 3.983150 4.463329 3.048550 5.459068 1.106208 4.540433 4.881391 5.733642 6.013428 6.403036 5.983585 3.397091 2.829177 5.335889 5.720616 6.393859 5.462096 1.781800 1.778321 0.000000 4.941982 3.949790 2.404215 4.026412 2.667909 4.892964 5.682897 5.393520 6.770292 6.537849 2.204869 7.142656 2.680868 5.785905 5.197027 1.094631 3.464592 2.158516 3.920692 3.446440 7.529178 7.158301 2.408650 8.117098 6.088595 6.694853 4.981359 6.138703 5.292258 4.379846 0.000000 2.156069 6.101108 6.091227 2.776116 5.382156 4.220279 4.999193 5.068364 6.368443 6.422093 2.175152 6.974983 2.783903 4.766795 4.928886 3.439886 1.091976 3.895789 2.188797 3.453605 7.115651 7.200218 3.865245 8.063621 4.206848 5.800464 4.507438 5.928582 4.210452 4.940011 4.362764 0.000000 4.672005 4.848586 5.774963 5.153963 4.663187 6.630523 7.398616 7.411214 8.793157 8.804406 3.454901 9.415418 4.717268 6.996419 7.037848 3.921459 2.168631 3.414164 1.094811 2.168511 9.503358 9.521766 5.640096 10.509872 6.445598 7.966213 6.518713 7.986786 6.293262 6.814386 5.015488 2.516450 0.000000 6.355477 2.436567 3.980615 6.347888 2.698241 7.753890 8.559614 8.440896 9.915172 9.817108 3.959542 10.477968 5.409856 8.213442 7.970500 3.448573 3.461240 2.173530 2.199115 1.092787 10.636715 10.475329 5.974039 11.555832 7.950387 9.162967 7.473164 8.909988 7.465815 7.406373 4.327410 4.375272 2.533864 0.000000 0.7484984 0.1461042 0.1401855 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9451 LenP2D= 30495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.19D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.357010360660 -913.532168467566 -0.175158106905 -913.730185461547 -0.198016993981 -909.772886874161 3.957298587386 -913.386309775774 -3.613422901613 -913.806201453017 -0.419891677242 -913.815053943000 -0.008852489984 -913.850976218080 -0.035922275080 -913.854845235790 -0.003869017710 -913.856299451973 -0.001454216183 -913.856361458946 -0.000062006973 -913.856369924373 -0.000008465427 -913.856336998014 0.000032926358 -913.856336460535 0.000000537480 -913.856337111848 -0.000000651313 -913.856337300369 -0.000000188521 -913.856337353782 -0.000000053414 -913.856337355860 -0.000000002078 -913.856337356242 -0.000000000382 -913.856337356323 -0.000000000081 -913.856337356361 -0.000000000038 -913.856337356 21 9.107981530899e+02 -5.008935925449e+03 1.745439044305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92212443e+00 9.13179736e-02 -2.29577977e-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 32 33 34 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001853388 0.072965551 -0.073178042 -0.089863983 0.025441588 -0.018491250 0.030978430 -0.065011455 0.062286409 0.011380302 -0.061633716 0.060640743 0.048483838 0.032048596 -0.035535728 0.011497613 -0.006384560 0.005400859 -0.004660855 0.000607409 -0.001122588 -0.004796946 0.001365105 -0.000236893 0.003179225 -0.002771586 -0.002362073 0.003559837 0.001908894 0.002742335 0.020830540 -0.003144725 0.001560568 0.012663481 -0.004903445 0.004249344 -0.025143254 -0.013166787 0.014956346 -0.008190189 -0.004157152 -0.014675806 -0.007016920 0.014394203 0.006002074 -0.004947706 -0.008042271 0.008399137 0.006660153 0.016430887 -0.016845911 0.008397322 0.003103392 -0.003737625 -0.001541271 0.005064598 -0.004920813 -0.015825980 0.001218910 -0.000025392 0.000777347 -0.003213130 -0.002923158 0.001112404 0.002598330 0.003274265 0.006647351 0.002756149 -0.003283012 0.002579230 -0.001022982 0.000822203 -0.001409506 0.001104881 -0.000011377 0.003500044 -0.001699169 0.001090153 -0.003797435 -0.001038453 0.000681084 0.003470441 -0.001349185 0.001407990 -0.001577923 0.000487466 -0.001228992 -0.003598410 -0.000362194 0.001096806 -0.000908515 -0.000138974 0.000206529 -0.003691073 -0.003865441 0.004114011 -0.000673187 0.001539288 -0.001474092 0.000072209 -0.001130022 0.001121896 0.089863983 0.021007888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.881337479849 -913.881638094274 -0.000300614425 -913.881633890804 0.000004203469 -913.881638675525 -0.000004784720 -913.881576582061 0.000062093463 -913.881568986970 0.000007595092 -913.881577118307 -0.000008131337 -913.881577281485 -0.000000163178 -913.881577294509 -0.000000013024 -913.881577438599 -0.000000144090 -913.881577439383 -0.000000000784 -913.881577439450 -0.000000000068 -913.881577439477 -0.000000000027 -913.881577439 13 9.095575819314e+02 -4.971693610880e+03 1.727712830731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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1.14990 1.21967 0.20534 0.38874 0.40962 1.13276 0.85883 0.99123 0.92972 1.32118 0.98138 0.98371 0.42580 0.29915 0.28420 1.15943 0.83073 0.85439 0.72978 1.02245 0.99067 0.97873 0.14811 0.21211 0.14904 1.15967 0.83046 0.89537 0.64812 0.97292 0.96277 0.97029 0.11104 0.22571 0.20284 1.17434 0.81376 0.75539 0.41815 0.79475 0.88379 0.90358 0.01423 0.07229 0.04906 1.17441 0.81390 0.75947 0.38911 0.89196 0.82817 0.85438 -0.08518 0.01515 0.00000 1.17441 0.81391 0.75787 0.39319 0.89227 0.83384 0.85002 -0.08205 0.03396 -0.01927 1.17439 0.81406 0.75189 0.56033 0.88632 0.85592 0.87246 0.10927 0.22690 0.17560 1.17439 0.81406 0.75163 0.55912 0.88688 0.84968 0.87804 0.10278 0.18567 0.21539 1.17436 0.81396 0.75730 0.42254 0.90104 0.84144 0.86487 -0.14118 -0.01100 -0.10268 1.17442 0.81413 0.75719 0.52485 0.90964 0.83490 0.85774 0.15657 0.11352 0.07642 1.17428 0.81412 0.75590 0.49845 0.86589 0.87071 0.87740 0.02427 0.22296 0.21094 1.17417 0.81430 0.72114 0.73433 0.92509 0.92852 0.88671 0.22247 0.22191 0.17863 1.17417 0.81431 0.72152 0.73514 0.92801 0.89300 0.91719 0.22696 0.17978 0.21719 1.17435 0.81395 0.75119 0.60393 0.91071 0.83744 0.87044 0.12700 0.21073 0.20513 1.17442 0.81394 0.75811 0.59230 0.94936 0.80196 0.84319 0.12795 0.17553 0.17225 1.17439 0.81394 0.76676 0.37129 0.86900 0.85922 0.84740 -0.13879 0.05710 0.00724 1.17441 0.81410 0.75552 0.53567 0.91536 0.83182 0.86106 -0.06803 0.19636 0.16879 1.17439 0.81405 0.75641 0.56609 0.96918 0.80818 0.83337 0.15886 0.15667 0.13000 0.51552 0.24339 0.51554 0.24418 0.51258 0.21698 0.51532 0.25324 0.50390 0.22801 0.51129 0.26347 0.50763 0.25509 0.51073 0.25799 0.50612 0.24005 0.50853 0.24801 0.50649 0.21117 0.50355 0.17957 0.51364 0.24525 0.50650 0.20556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.328284 -0.202981 -0.207976 -0.075452 0.020816 0.120665 0.358639 0.351855 -0.427128 -0.417639 0.479349 -0.219371 -0.314940 -0.807265 -0.807264 -0.504872 -0.409011 0.372451 -0.185075 -0.367198 0.241093 0.240276 0.270434 0.231434 0.268090 0.225237 0.237283 0.231281 0.253835 0.243453 0.282332 0.316880 0.241106 0.287948 0.00000 1.86731209e+00 6.45601055e-02 -2.48407516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7462 0.1641 -0.6314 4.7909 -129.5322 -115.0926 -117.3913 -14.8695 19.5179 7.3044 -8.8602 5.5794 3.2808 -14.8695 19.5179 7.3044 203.2419 -18.9261 -36.8552 -2.3317 15.0151 -65.1861 21.0257 4.9391 -20.6231 16.3170 -8692.8884 -887.7624 -1188.9068 -164.2536 713.6209 189.3286 24.0913 254.1195 43.1234 -1448.8651 -1589.4539 -333.5808 112.9152 95.0980 8.7342 0 -913.8815774 6.027E-9 9.469E-6 -6.5873196,4.1481465,2.4391731,-11.055123,14.511102,5.4306365 C01 [X(C15H14N2O3)] 1.8673121 0.0645601 -0.2484075 @ -0.000003852 -0.000018956 0.000024872 -0.000024309 0.000000580 -0.000015769 0.000009966 -0.000016726 0.000007482 0.000006464 0.000032992 -0.000036373 0.000022482 0.000012800 -0.000015917 0.000001460 -0.000012100 0.000008052 -0.000000753 -0.000000850 0.000009318 0.000000293 0.000008728 0.000003018 0.000000102 0.000006383 0.000003211 -0.000000844 0.000008168 0.000003766 -0.000001884 -0.000002555 0.000002411 0.000007939 0.000002864 0.000009422 -0.000005136 -0.000012616 0.000010267 0.000008153 0.000004268 0.000003228 -0.000000663 0.000007374 0.000001965 0.000005635 0.000004896 -0.000009608 0.000010641 -0.000001128 -0.000011589 -0.000018137 -0.000016519 0.000008377 -0.000009013 -0.000005007 -0.000005819 0.000007064 -0.000001610 -0.000011053 0.000003816 0.000000990 0.000005526 -0.000004401 0.000008685 0.000007333 0.000002364 0.000003161 -0.000003503 0.000000705 0.000005995 0.000007646 0.000001634 -0.000002094 -0.000000318 0.000008433 -0.000003537 0.000007411 -0.000001791 -0.000002083 0.000001762 -0.000001282 0.000004161 0.000002421 -0.000007266 0.000002385 -0.000004572 -0.000011750 0.000002477 0.000002406 -0.000000013 -0.000004123 0.000001196 -0.000000664 -0.000004829 -0.000001444 -0.000001712 -0.000006428 -0.000006732 -0.000003680 -0.000005745 -0.000008393 256.1720999999999 AuxInfo=1/0/N:14,15,12,19,9,10,17,20,16,13,7,8,11,18,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s6;s7;s8;;s9s10;s4s11;s7;s8;s11;s11;s5s16;s17;s18s19;s9;s10;s13;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000284334 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:14,15,12,19,9,10,17,20,16,13,7,8,11,18,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s6;s7;s8;;s9s10;s4s11;s7;s8;s11;s11;s5s16;s17;s18s19;s9;s10;s13;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-925.inp" -scrdir="/scratch/" chk=000284334-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 000284334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000032 0.091603 0.029107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.048226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.5416011734 228 536 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:14,15,12,19,9,10,17,20,16,13,7,8,11,18,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s6;s7;s8;;s9s10;s4s11;s7;s8;s11;s11;s5s16;s17;s18s19;s9;s10;s13;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.722312 0.000000 7.150338 2.279606 0.000000 1.337080 7.306172 6.373804 0.000000 6.769263 1.290583 1.291680 6.213643 0.000000 2.383198 8.508191 7.297114 1.477837 7.338660 0.000000 3.124671 9.296477 8.047962 2.480668 8.128352 1.419070 0.000000 3.310417 9.067509 7.739866 2.489489 7.878358 1.418277 2.500493 0.000000 4.399158 10.527412 9.115824 3.765274 9.319696 2.419545 1.415753 2.852069 0.000000 4.529609 10.333145 8.854489 3.771624 9.110318 2.419342 2.851082 1.417165 2.449573 0.000000 2.985134 4.826534 4.193455 2.497749 3.798094 3.820892 4.699735 4.569577 6.008781 5.911672 0.000000 4.971891 10.996178 9.478784 4.266600 9.759555 2.789197 2.459938 2.460663 1.412620 1.411523 6.519190 0.000000 2.385842 6.082935 5.033936 1.345900 4.938025 2.431901 3.371122 3.217083 4.614580 4.507655 1.452959 5.074521 0.000000 3.233311 9.071124 8.020956 2.895773 7.986162 2.558867 1.516266 3.883371 2.558827 4.366884 4.669724 3.857038 3.632688 0.000000 3.605858 8.593734 7.382210 2.924625 7.465505 2.566525 3.889966 1.518205 4.369995 2.555796 4.410506 3.855361 3.347086 5.120684 0.000000 4.393692 3.642080 2.767462 3.733657 2.485309 4.869014 5.704801 5.486478 6.927343 6.755294 1.426122 7.381486 2.454515 5.677192 5.229278 0.000000 2.894496 5.028751 5.026767 3.063255 4.290337 4.536192 5.366419 5.342712 6.742912 6.725604 1.433431 7.324211 2.554314 5.147680 5.111304 2.457987 0.000000 5.356916 2.381862 2.384483 4.933324 1.486409 6.179875 7.001741 6.806284 8.270098 8.111477 2.445701 8.758963 3.748128 6.835363 6.429931 1.404155 2.803936 0.000000 4.249830 4.186370 4.802460 4.469245 3.779476 5.937373 6.744769 6.703936 8.129464 8.097667 2.467187 8.721993 3.827134 6.420840 6.346605 2.826658 1.411326 2.418364 0.000000 5.335188 2.777602 3.656595 5.265110 2.498586 6.663281 7.481731 7.362416 8.831215 8.734546 2.867144 9.385238 4.318255 7.188442 6.944426 2.470098 2.459406 1.413616 1.410160 0.000000 5.188037 11.237499 9.821677 4.646902 10.041458 3.415930 2.170400 3.947747 1.095706 3.441934 6.807536 2.179221 5.465559 2.760565 5.465595 7.698786 7.506604 9.016639 8.866154 9.568076 0.000000 5.382359 10.915329 9.391165 4.656125 9.697162 3.415769 3.946697 2.171709 3.441790 1.095704 6.656222 2.177787 5.306221 5.462341 2.753295 7.424710 7.479321 8.759232 8.814838 9.410549 4.346002 0.000000 3.313752 6.230121 4.801792 2.056604 4.990648 2.530423 3.380975 3.103998 4.423217 4.222740 2.203690 4.769357 1.093749 3.835768 3.331395 2.651714 3.520195 4.053340 4.670868 4.909618 5.268784 4.970790 0.000000 6.038173 12.008531 10.413822 5.361978 10.758121 3.884600 3.448552 3.449322 2.176137 2.175118 7.596411 1.095405 6.147375 4.733272 4.729620 8.415167 8.419310 9.802575 9.816193 10.463467 2.507432 2.505611 5.780093 0.000000 2.709260 9.092197 8.296508 2.855431 8.090519 2.872398 2.166699 4.209579 3.277126 4.846994 4.609642 4.481414 3.767545 1.104829 5.288129 5.781046 4.775296 6.821410 6.018563 6.956422 3.521494 5.917643 4.256276 5.384348 0.000000 4.277596 9.962925 8.865643 3.985326 8.884008 3.468541 2.169213 4.668616 2.655320 4.877714 5.715149 4.064992 4.690419 1.102117 6.020339 6.650095 6.188607 7.791857 7.418881 8.161735 2.394888 5.952930 4.788133 4.748171 1.792576 0.000000 3.407160 8.179695 7.109526 2.871638 7.101098 2.888894 2.184071 4.252160 3.306772 4.897573 4.074797 4.524345 3.193386 1.106259 5.342068 4.910835 4.675596 6.032046 5.856583 6.470295 3.544090 5.977161 3.327222 5.429771 1.775184 1.786657 0.000000 4.576793 9.479118 8.230561 3.994354 8.365408 3.461559 4.657390 2.167441 4.867458 2.653530 5.473001 4.057453 4.442019 5.998613 1.102543 6.226190 6.138972 7.393642 7.331411 7.912502 5.941385 2.399017 4.351839 4.741170 6.182742 6.819538 6.310232 0.000000 3.033474 8.369106 7.436581 2.730807 7.328849 2.814755 4.179110 2.178309 4.869437 3.353460 4.111638 4.546047 3.279389 5.215219 1.104802 5.096135 4.521901 6.168303 5.721849 6.468222 5.942924 3.632318 3.605953 5.470887 5.152894 6.187448 5.453280 1.787791 0.000000 3.996632 7.780681 6.454522 3.099709 6.632776 2.994983 4.331579 2.187108 4.904724 3.220916 3.983150 4.463329 3.048550 5.459068 1.106208 4.540432 4.881391 5.733642 6.013428 6.403035 5.983585 3.397091 2.829176 5.335889 5.720616 6.393859 5.462095 1.781801 1.778320 0.000000 4.941982 3.949790 2.404214 4.026413 2.667908 4.892964 5.682898 5.393520 6.770292 6.537849 2.204869 7.142657 2.680868 5.785905 5.197028 1.094632 3.464592 2.158516 3.920692 3.446440 7.529179 7.158301 2.408651 8.117099 6.088595 6.694854 4.981360 6.138704 5.292258 4.379845 0.000000 2.156069 6.101109 6.091227 2.776116 5.382156 4.220278 4.999193 5.068363 6.368443 6.422092 2.175152 6.974983 2.783903 4.766795 4.928886 3.439886 1.091976 3.895789 2.188798 3.453605 7.115651 7.200217 3.865244 8.063620 4.206847 5.800464 4.507438 5.928582 4.210452 4.940010 4.362764 0.000000 4.672005 4.848586 5.774963 5.153963 4.663186 6.630523 7.398616 7.411214 8.793157 8.804406 3.454900 9.415419 4.717268 6.996419 7.037848 3.921458 2.168631 3.414164 1.094811 2.168510 9.503358 9.521765 5.640096 10.509872 6.445598 7.966214 6.518713 7.986786 6.293262 6.814386 5.015488 2.516451 0.000000 6.355477 2.436567 3.980616 6.347888 2.698241 7.753890 8.559614 8.440896 9.915172 9.817107 3.959542 10.477968 5.409856 8.213441 7.970500 3.448573 3.461240 2.173530 2.199114 1.092787 10.636715 10.475329 5.974039 11.555833 7.950387 9.162967 7.473164 8.909988 7.465815 7.406372 4.327410 4.375272 2.533863 0.000000 C15H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:14,15,12,19,9,10,17,20,16,13,7,8,11,18,6,4,5,1,2,3/E:(1,2)(5,6)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s3;s4;s6;s6;s7;s8;;s9s10;s4s11;s7;s8;s11;s11;s5s16;s17;s18s19;s9;s10;s13;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7484983 0.1461042 0.1401855 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= 11026 NPrTT= 57078 LenC2= 9451 LenP2D= 30495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.19D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.371029592942 -913.371031432091 -0.000001839149 -911.204260655049 2.166770777042 -913.485637531073 -2.281376876024 -913.090590495131 0.395047035942 -913.823582658345 -0.732992163214 -913.805282017857 0.018300640488 -911.362505512929 2.442776504928 -911.362735782875 -0.000230269946 -908.755640826015 2.607094956860 -911.224261911978 -2.468621085963 -887.667382330465 23.556879581512 -911.001785877112 -23.334403546646 -913.121487657023 -2.119701779912 -912.854426360254 0.267061296769 -913.636005578227 -0.781579217973 -913.795303864982 -0.159298286755 -913.865317441585 -0.070013576604 -913.875527205018 -0.010209763433 -913.880867634136 -0.005340429118 -913.881441927988 -0.000574293851 -913.881492997840 -0.000051069852 -913.881506378365 -0.000013380526 -913.881511049629 -0.000004671264 -913.881513089265 -0.000002039636 -913.881513384288 -0.000000295022 -913.881513513781 -0.000000129493 -913.881513540753 -0.000000026972 -913.881513547789 -0.000000007036 -913.881513548555 -0.000000000766 -913.881513548662 -0.000000000107 -913.881513548677 -0.000000000015 -913.881513549 32 9.095578684051e+02 -4.971694228859e+03 1.727713245732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.04D+03 2.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.30D+02 8.36D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.54D+00 1.12D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.69D-03 3.48D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.91D-07 6.52D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.57D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.88D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.655 -9.173 170.235 -7.918 6.917 135.944 633.914 8.054 409.757 -3.455 63.817 263.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2802.300S 2018-03-30T01:26:09.000+02:00 -18.80400 -18.80368 -18.76617 -14.21440 -14.14041 -9.98060 -9.96506 -9.95929 -9.95584 -9.94476 -9.94130 -9.94026 -9.93887 -9.93588 -9.93197 -9.92284 -9.91993 -9.91947 -9.90712 -9.90212 -1.11306 -1.01494 -0.95766 -0.82692 -0.81874 -0.78995 -0.74788 -0.72966 -0.72462 -0.70166 -0.65709 -0.64457 -0.63020 -0.61181 -0.57123 -0.56419 -0.54250 -0.51909 -0.50185 -0.49033 -0.47180 -0.45994 -0.45567 -0.45451 -0.44236 -0.43896 -0.42185 -0.41338 -0.39668 -0.39403 -0.38963 -0.38382 -0.37984 -0.37637 -0.37142 -0.35586 -0.35032 -0.34392 -0.33798 -0.32332 -0.32138 -0.31813 -0.28021 -0.27139 -0.26169 -0.26031 -0.24604 -0.24180 -0.23226 -0.20983 -0.20504 -0.14121 -0.11026 -0.05975 -0.05600 -0.05009 -0.02103 0.04765 0.06261 0.06676 0.07585 0.08184 0.09436 0.09640 0.10678 0.11898 0.12393 0.12445 0.12901 0.13632 0.13787 0.14228 0.14574 0.15200 0.15545 0.16092 0.16355 0.17021 0.17285 0.18461 0.20024 0.20755 0.21717 0.21963 0.23151 0.23347 0.24181 0.24448 0.24933 0.25930 0.26804 0.27744 0.28679 0.29212 0.29816 0.30052 0.30501 0.31598 0.31813 0.32552 0.33527 0.34555 0.35070 0.35227 0.35751 0.35928 0.36152 0.37590 0.37702 0.38330 0.38680 0.39019 0.39258 0.39836 0.39946 0.41049 0.42203 0.42678 0.43946 0.44499 0.45644 0.47328 0.48391 0.49315 0.51148 0.51845 0.52116 0.53260 0.53751 0.54980 0.56106 0.57068 0.58465 0.59317 0.60521 0.61390 0.62382 0.63512 0.64420 0.65457 0.67276 0.67596 0.68259 0.69764 0.71634 0.73327 0.73521 0.75027 0.75664 0.80348 0.81371 0.81647 0.85284 0.89147 0.89825 0.90416 0.91604 0.93539 0.94103 0.95843 0.96398 0.97550 1.00580 1.01326 1.03691 1.06285 1.07047 1.07508 1.08226 1.11125 1.11668 1.15048 1.16419 1.17371 1.18420 1.23568 1.24833 1.26413 1.30397 1.31681 1.36660 1.37191 1.43044 1.44316 1.49440 1.54486 1.72900 1.75983 22.25153 22.33030 22.50046 22.53030 22.53619 22.57670 22.59731 22.61355 22.62705 22.64004 22.66944 22.67231 22.68663 22.74710 22.78473 31.33820 31.44452 41.44495 41.54533 41.55803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.328305 -0.202979 -0.207976 -0.075471 0.020786 0.120779 0.358595 0.352032 -0.427088 -0.417641 0.479401 -0.219405 -0.314992 -0.807433 -0.807334 -0.504858 -0.408899 0.372508 -0.185055 -0.367224 0.241072 0.240275 0.270401 0.231438 0.268116 0.225259 0.237298 0.231286 0.253829 0.243449 0.282302 0.316766 0.241097 0.287973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.328305 -0.202979 -0.207976 -0.075471 0.020786 0.120779 0.358595 0.352032 -0.186016 -0.177366 0.479401 0.012033 -0.044591 -0.076761 -0.078770 -0.222557 -0.092133 0.372508 0.056042 -0.079251 0.00000 1.87433918e+00 1.57109195e-01 1.20901784e-01 3.16654505e+02 -9.17316842e+00 1.70235317e+02 -7.91844002e+00 6.91713736e+00 1.35943969e+02 -9.1106 -4.8213 -0.0007 -0.0006 -0.0005 3.6399 15.6862 35.0473 54.0992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6065 35.0060 54.0759 58.6341 72.4660 93.9336 108.5487 123.1885 158.5039 168.8731 181.7822 194.1731 222.5254 253.3550 305.1717 307.2021 324.7558 388.3528 399.4484 421.3485 435.2330 497.7003 509.8651 512.9529 520.5768 537.7193 579.8091 606.1285 654.1283 657.4705 688.7889 702.9488 727.8572 740.7568 776.2299 784.1889 812.2658 828.0847 865.3903 895.2953 901.4646 919.9919 936.3263 957.7991 982.5383 982.8351 988.6779 1013.1180 1045.0063 1045.9713 1049.7812 1052.7033 1085.8280 1090.6046 1097.6718 1165.4176 1174.4481 1180.3435 1214.0159 1240.1913 1260.6663 1272.3657 1301.6620 1370.5443 1371.0896 1378.2029 1398.3586 1401.8864 1403.7480 1426.0220 1435.6280 1456.0301 1464.6037 1467.8635 1470.9116 1481.9192 1485.5375 1551.2690 1569.7639 1598.6292 1607.2392 1610.8503 2983.3006 2984.4686 3063.0978 3064.1383 3095.5277 3099.1294 3128.5427 3139.0707 3152.0900 3156.0030 3161.4685 3161.6182 3184.0975 3189.7960 4.4750 5.6822 5.3066 8.7868 4.2290 1.1949 2.7180 1.1594 4.8617 5.1051 4.9384 5.6891 2.8943 5.1186 3.7908 4.5029 4.6216 4.8719 8.6731 3.0327 3.2944 5.7806 5.2196 3.2297 6.2636 4.5241 4.3082 4.9081 7.6522 6.5089 2.1332 5.2378 7.0355 4.9112 5.3006 1.2984 1.3662 1.4226 6.4755 5.0260 1.3096 2.5891 1.5962 1.3690 5.0194 1.4131 1.6192 1.3566 1.7097 1.6475 1.5720 3.2345 1.8000 1.7048 1.8236 2.9283 1.1881 1.1670 6.0600 3.2044 1.5811 3.2053 1.3912 6.4608 7.0480 4.0995 1.8065 1.3625 1.3975 2.8548 3.1344 1.9132 1.1448 2.0698 1.0976 1.2396 1.2318 6.1589 6.1727 5.6111 7.9457 7.0254 1.0382 1.0379 1.0964 1.0963 1.0994 1.0997 1.0861 1.0922 1.0894 1.0911 1.0992 1.0920 1.0927 1.0977 0.0006 0.0041 0.0091 0.0178 0.0131 0.0062 0.0189 0.0104 0.0720 0.0858 0.0961 0.1264 0.0844 0.1936 0.2080 0.2504 0.2872 0.4329 0.8154 0.3172 0.3677 0.8436 0.7995 0.5007 1.0001 0.7707 0.8533 1.0624 1.9291 1.6577 0.5963 1.5249 2.1960 1.5878 1.8817 0.4704 0.5311 0.5747 2.8573 2.3736 0.6270 1.2911 0.8245 0.7400 2.8550 0.8042 0.9325 0.8204 1.1000 1.0620 1.0207 2.1119 1.2504 1.1947 1.2946 2.3433 0.9656 0.9579 5.2623 2.9038 1.4805 3.0573 1.3888 7.1502 7.8064 4.5878 2.0812 1.5777 1.6225 3.4204 3.8062 2.3898 1.4468 2.6275 1.3992 1.6039 1.6016 8.7323 8.9618 8.4488 12.0933 10.7407 5.4443 5.4467 6.0610 6.0646 6.2070 6.2232 6.2631 6.3407 6.3775 6.4031 6.4729 6.4313 6.5271 6.5806 0.0810 0.2263 0.5181 2.4713 5.1193 1.4839 1.8182 0.5659 2.8734 4.3197 0.8691 2.4587 0.0246 8.5608 0.1860 2.3279 1.3485 5.8579 2.4018 0.4797 0.2226 18.0950 0.3782 0.3378 2.0427 7.6400 6.8012 11.5906 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