Gaussian 09 GINC-KIMIK2123 CBGUSER 000072119 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2147999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,12,9,7,8,10,11,16,20,17,14,15,13,6,3,5,4,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.2,21.2/rA:42ONNN2N2N1CCCCCCC3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s1s7;s1s8;s3s9;s3s4;s13;s5;s14s15;s15;s17;s17;s6s14;s18;s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13746.inp" -scrdir="/scratch/" chk=000072119.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072119 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 21 21 22 22 23 10 11 7 8 9 12 13 36 5 13 15 20 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 16 20 16 17 37 18 19 21 38 22 39 23 40 23 41 42 1.4281 1.428 1.4694 1.4695 1.4614 1.4435 1.3859 1.0145 1.3602 1.364 1.35 1.1605 1.5261 1.0927 1.0976 1.526 1.0979 1.0959 1.5232 1.0986 1.0979 1.0948 1.097 1.0969 1.0947 1.0969 1.0929 1.395 1.3838 1.4303 1.3803 1.4418 1.0858 1.3975 1.3972 1.3949 1.0868 1.3949 1.0875 1.3949 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 7 7 8 12 12 13 5 4 2 2 2 10 10 24 2 2 2 11 11 26 2 2 2 12 12 28 1 1 1 7 7 30 1 1 1 8 8 32 3 3 3 9 9 34 3 3 4 13 13 16 5 5 16 14 14 15 15 15 18 17 17 21 17 17 22 18 18 23 19 19 23 21 21 22 1 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 11 8 9 9 13 36 36 13 15 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 14 14 16 20 20 16 17 17 15 37 37 18 19 19 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 110.8213 110.0363 110.797 110.7925 123.7205 116.7121 116.9362 120.2634 119.1607 109.8479 112.5649 110.5448 105.5975 109.5757 108.5668 109.8217 110.2793 110.3453 109.3881 108.8944 108.0744 110.3588 111.3068 109.5395 110.1556 108.641 106.7364 110.3854 107.6301 109.475 109.9415 111.7046 107.5794 110.3726 109.5059 107.6853 111.662 109.9004 107.5943 109.6373 110.0145 106.6208 110.1948 111.967 108.3334 118.9561 120.2643 120.7797 118.9559 121.5472 119.4969 122.929 115.3872 121.6838 117.9114 119.6488 122.4219 120.1769 120.1809 119.6423 120.1832 122.2872 117.5108 120.1818 121.7105 118.1044 119.992 120.0361 119.9709 119.9955 120.0286 119.9758 120.0052 119.9915 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 6 6 20 20 14 14 1 1 -1 -2 179.9988 estimate D2E/DX2|estimate D2E/DX2 180.0021 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 11 10 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 36 36 36 12 12 36 36 13 5 5 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 4 4 13 13 20 20 5 5 17 17 5 5 16 16 15 15 19 19 15 15 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 41 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 5 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 30 31 8 32 33 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 9 34 35 9 34 35 4 14 4 14 15 3 14 16 17 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 3 34 35 3 34 35 3 34 35 16 20 16 20 15 37 15 37 14 37 14 37 18 19 18 19 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42 -59.7281 -179.7199 63.6309 59.7733 -63.5444 179.7415 -56.617 -173.9753 64.4264 -179.4845 63.1572 -58.4411 56.6529 -63.9695 176.7046 179.5231 58.9007 -60.4252 -61.2711 61.3596 179.1605 176.3007 -61.0686 56.7323 -178.6047 60.0589 -57.2052 20.388 -100.9484 141.7875 -0.0031 179.9976 160.9651 -19.0342 0.0007 -179.9999 -0.0006 0.0034 -179.9874 57.9449 176.535 -64.1097 179.568 -61.842 57.5134 -63.6798 54.9103 174.2656 -58.0275 64.0283 -176.6521 63.1322 -174.812 -55.4924 -178.9576 -56.9018 62.4178 179.6601 -59.1121 61.535 56.3576 177.5854 -61.7675 -60.2294 60.9984 -178.3545 179.996 0.0023 -0.0033 -179.9969 0.007 178.5057 -179.9992 -1.5005 -0.0072 -178.4615 179.9829 1.5286 -150.0088 29.9803 30.0003 -150.0106 179.9961 1.6112 0.0069 -178.3779 -179.993 0.6856 -0.0038 -179.3253 -0.0061 -179.646 178.4544 -1.1854 -0.0001 -179.8713 179.3454 -0.5257 0.0021 -179.9426 179.6422 -0.3026 0.001 179.9457 179.8722 -0.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12025 LenP2D= 37510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.95D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00151 0.00315 0.00459 0.00765 0.00998 0.01005 0.01413 0.01829 0.01937 0.01980 0.02089 0.02107 0.02129 0.02147 0.02147 0.02155 0.02157 0.02157 0.02159 0.02168 0.02190 0.02258 0.02335 0.02343 0.02776 0.03335 0.04482 0.04614 0.04999 0.05173 0.05502 0.05600 0.05660 0.05696 0.05828 0.06348 0.06375 0.06836 0.08744 0.08948 0.09023 0.09096 0.09182 0.09319 0.09795 0.10914 0.11462 0.11675 0.12670 0.13266 0.13595 0.15397 0.15738 0.15794 0.16000 0.16001 0.16007 0.16054 0.16273 0.16715 0.19319 0.21299 0.21635 0.21987 0.22038 0.22658 0.23184 0.23628 0.23983 0.24357 0.25029 0.25361 0.26187 0.27185 0.28466 0.29916 0.30486 0.31088 0.33428 0.33920 0.33962 0.33971 0.34002 0.34050 0.34141 0.34165 0.34247 0.34303 0.34485 0.34788 0.35120 0.35156 0.35249 0.35260 0.35273 0.35369 0.35598 0.36216 0.36479 0.38620 0.39934 0.40223 0.40950 0.41586 0.42125 0.43832 0.44514 0.45318 0.45798 0.46257 0.46447 0.46499 0.47374 0.48545 0.50490 0.52099 0.54414 0.55199 1.24902 RFO step: Lambda=-2.34591368D-08. 1 2 3 0.00179723 0.00000176 0.00000000 0.00000104 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.78514 2.78153 2.81356 2.80736 2.79391 2.78719 2.59056 1.93114 2.56236 2.62693 2.61753 2.26417 2.90331 2.08796 2.11330 2.90736 2.11440 2.09119 2.93137 2.10847 2.09133 2.08320 2.10030 2.10077 2.08375 2.08510 2.08191 2.73172 2.65593 2.70596 2.68528 2.81051 2.06415 2.68745 2.68853 2.66642 2.07087 2.66278 2.06650 2.67169 2.07039 2.67449 2.07044 2.07028 1.91459 1.92248 1.96895 1.98765 2.14507 2.07441 2.06248 2.09955 2.11680 1.91611 1.91587 1.93501 1.91540 1.90621 1.87479 1.91241 1.95054 1.90413 1.90072 1.90858 1.88698 1.92805 1.95984 1.89856 1.89451 1.90682 1.87481 1.93916 1.84031 1.91412 1.94076 1.91280 1.91555 1.94101 1.91492 1.84193 1.90849 1.94119 1.91541 1.96397 1.89667 1.88644 1.91429 1.90939 1.89159 2.04066 2.13393 2.10846 2.05337 2.08941 2.14039 2.10223 2.02611 2.15482 2.08580 2.07978 2.11745 2.12560 2.08851 2.06908 2.10665 2.10770 2.06870 2.10557 2.06389 2.11372 2.09947 2.08823 2.09547 2.10127 2.08795 2.09396 2.08430 2.09820 2.10068 3.08521 3.15651 -1.00898 -3.11348 1.10837 1.01218 -1.10150 3.11921 -1.01179 -3.11871 1.09594 3.02902 0.92210 -1.14644 1.01163 -1.09682 3.10062 -3.03944 1.13530 -0.95044 -1.44380 0.67380 2.74652 2.63136 -1.53422 0.53849 -1.45588 2.70379 0.65444 1.63146 -0.49206 -2.54140 -0.02382 3.13513 -3.11152 0.04743 -0.00400 -3.13480 -0.01030 0.01614 -3.13290 1.01369 3.05777 -1.10444 3.12089 -1.11821 1.00277 -1.11135 0.93273 3.05371 -1.01888 1.09857 -3.06643 1.11950 -3.04624 -0.92805 -3.10515 -0.98770 1.13049 2.99775 -1.17195 0.90063 0.84185 2.95533 -1.25526 -1.19755 0.91593 2.98852 3.13569 0.00055 0.01212 -3.12302 -0.00018 -3.12312 3.13476 0.01182 -0.01371 3.10882 3.13591 -0.02475 2.94852 -0.18951 -0.20078 2.94438 3.13772 -0.02171 -0.00740 3.11635 -3.13869 0.00635 0.00636 -3.13179 0.00270 3.13828 -3.12144 0.01414 -0.00061 3.13871 3.13744 -0.00642 0.00317 -3.14124 -3.13240 0.00638 -0.00420 3.14021 3.13966 0.00089 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00007 -0.00003 -0.00006 -0.00005 0.00013 0.00014 0.00016 0.00027 0.00028 0.00030 0.00023 0.00033 0.00029 0.00029 0.00039 0.00036 -0.00011 0.00001 -0.00017 -0.00005 0.00008 0.00013 0.00001 -0.00016 -0.00002 -0.00006 -0.00003 -0.00001 -0.00008 -0.00004 -0.00003 -0.00007 -0.00004 -0.00002 -0.00012 -0.00009 -0.00007 -0.00013 -0.00010 -0.00008 -0.00007 -0.00004 -0.00002 0.00031 0.00019 0.00024 0.00033 0.00021 0.00026 0.00028 0.00016 0.00021 -0.00013 -0.00015 -0.00001 -0.00003 -0.00007 -0.00018 -0.00005 -0.00016 0.00015 0.00027 0.00001 0.00012 0.00045 0.00049 0.00059 0.00063 0.00000 0.00007 -0.00004 0.00003 0.00001 -0.00003 0.00005 0.00000 0.00003 0.00002 -0.00005 -0.00006 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00012 -0.00001 0.00009 0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00016 0.00001 0.00008 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00117 0.00006 0.00017 0.00012 -0.00002 0.00008 0.00003 0.00000 0.00001 0.00008 0.00009 -0.00004 0.00020 0.00020 -0.00020 0.00001 -0.00004 0.00004 -0.00006 -0.00007 0.00000 -0.00009 -0.00007 0.00000 -0.00010 0.00001 0.00005 0.00004 0.00003 0.00007 0.00006 0.00001 0.00006 0.00004 0.00067 0.00065 0.00076 0.00061 0.00058 0.00069 0.00064 0.00061 0.00072 -0.00013 -0.00026 -0.00013 -0.00026 -0.00010 -0.00033 0.00003 -0.00019 0.00026 0.00049 0.00005 0.00028 0.00226 0.00226 0.00247 0.00246 0.00006 0.00028 0.00007 0.00029 -0.00005 -0.00010 -0.00006 -0.00011 -0.00001 0.00005 -0.00023 -0.00017 -0.00001 0.00002 0.00005 0.00008 -0.00006 -0.00004 -0.00012 -0.00010 0.00007 0.00005 0.00004 0.00002 2.78502 2.78151 2.81365 2.80739 2.79395 2.78716 2.59055 1.93115 2.56220 2.62694 2.61761 2.26417 2.90333 2.08795 2.11328 2.90737 2.11440 2.09120 2.93132 2.10850 2.09135 2.08320 2.10031 2.10077 2.08374 2.08510 2.08190 2.73168 2.65598 2.70596 2.68524 2.81052 2.06415 2.68743 2.68860 2.66644 2.07086 2.66274 2.06650 2.67166 2.07039 2.67450 2.07045 2.07028 1.91461 1.92239 1.96887 1.98740 2.14515 2.07438 2.06243 2.09960 2.11687 1.91614 1.91590 1.93499 1.91526 1.90629 1.87481 1.91246 1.95052 1.90412 1.90075 1.90853 1.88697 1.92809 1.95983 1.89852 1.89460 1.90679 1.87475 1.93924 1.84034 1.91414 1.94074 1.91271 1.91554 1.94104 1.91493 1.84192 1.90851 1.94112 1.91543 1.96402 1.89669 1.88629 1.91416 1.90948 1.89169 2.04068 2.13397 2.10840 2.05338 2.08947 2.14032 2.10212 2.02609 2.15495 2.08585 2.07962 2.11756 2.12569 2.08847 2.06902 2.10667 2.10780 2.06859 2.10560 2.06378 2.11380 2.09949 2.08819 2.09550 2.10129 2.08793 2.09396 2.08427 2.09821 2.10070 3.08525 3.15654 -1.00886 -3.11338 1.10846 1.01206 -1.10168 3.11901 -1.01175 -3.11854 1.09607 3.02953 0.92275 -1.14582 1.01163 -1.09687 3.10060 -3.03983 1.13485 -0.95086 -1.44309 0.67465 2.74726 2.63249 -1.53296 0.53966 -1.45582 2.70395 0.65456 1.63144 -0.49197 -2.54137 -0.02382 3.13513 -3.11143 0.04752 -0.00404 -3.13459 -0.01009 0.01595 -3.13290 1.01365 3.05781 -1.10450 3.12083 -1.11820 1.00267 -1.11142 0.93273 3.05361 -1.01887 1.09862 -3.06639 1.11953 -3.04616 -0.92799 -3.10514 -0.98764 1.13053 2.99843 -1.17130 0.90139 0.84246 2.95592 -1.25458 -1.19691 0.91655 2.98924 3.13556 0.00029 0.01199 -3.12328 -0.00028 -3.12344 3.13479 0.01162 -0.01344 3.10931 3.13595 -0.02448 2.95078 -0.18725 -0.19830 2.94685 3.13778 -0.02143 -0.00733 3.11664 -3.13874 0.00625 0.00630 -3.13190 0.00268 3.13833 -3.12167 0.01398 -0.00062 3.13873 3.13748 -0.00635 0.00311 -3.14128 -3.13251 0.00628 -0.00414 3.14026 3.13970 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.009113 0.001797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.913053e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 21 21 22 22 23 10 11 7 8 9 12 13 36 5 13 15 20 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 16 20 16 17 37 18 19 21 38 22 39 23 40 23 41 42 1.4738 1.4719 1.4889 1.4856 1.4785 1.4749 1.3709 1.0219 1.3559 1.3901 1.3851 1.1981 1.5364 1.1049 1.1183 1.5385 1.1189 1.1066 1.5512 1.1158 1.1067 1.1024 1.1114 1.1117 1.1027 1.1034 1.1017 1.4456 1.4055 1.4319 1.421 1.4873 1.0923 1.4221 1.4227 1.411 1.0959 1.4091 1.0935 1.4138 1.0956 1.4153 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 7 7 8 12 12 13 5 4 2 2 2 10 10 24 2 2 2 11 11 26 2 2 2 12 12 28 1 1 1 7 7 30 1 1 1 8 8 32 3 3 3 9 9 34 3 3 4 13 13 16 5 5 16 14 14 15 15 15 18 17 17 21 17 17 22 18 18 23 19 19 23 21 21 22 1 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 11 8 9 9 13 36 36 13 15 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 4 14 14 16 20 20 16 17 17 15 37 37 18 19 19 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 109.6977 110.1503 112.8127 113.884 122.9034 118.8551 118.1711 120.2955 121.2837 109.7847 109.7713 110.8682 109.7442 109.2176 107.4173 109.5729 111.7576 109.0988 108.9032 109.3534 108.116 110.4692 112.2904 108.7796 108.5475 109.2528 107.4185 111.106 105.4419 109.6707 111.1976 109.5954 109.7529 111.2116 109.7168 105.5347 109.3483 111.2222 109.745 112.527 108.6714 108.0849 109.6805 109.3998 108.3803 116.9212 122.2651 120.8061 117.6495 119.7143 122.6352 120.4489 116.0877 123.4619 119.5075 119.1625 121.3211 121.7876 119.6627 118.5493 120.7022 120.7622 118.5279 120.6404 118.2519 121.1073 120.2905 119.6467 120.0618 120.3942 119.6305 119.9752 119.4217 120.2178 120.3603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 6 20 14 1 -1 176.7697 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 11 10 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 36 36 36 12 12 36 36 13 5 5 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 4 4 13 13 20 20 5 5 17 17 5 5 16 16 15 15 19 19 15 15 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 5 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 30 31 8 32 33 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 9 34 35 9 34 35 4 14 4 14 15 3 14 16 17 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 3 34 35 3 34 35 3 34 35 16 20 16 20 15 37 15 37 14 37 14 37 18 19 18 19 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 -57.8105 -178.3893 63.5052 57.9937 -63.1115 178.7175 -57.9711 -178.6888 62.7926 173.5499 52.8322 -65.6864 57.962 -62.8429 177.6526 -174.147 65.0481 -54.4563 -82.7239 38.6062 157.3638 150.7656 -87.9043 30.8533 -83.4156 154.9156 37.4968 93.4761 -28.1927 -145.6115 -1.365 179.6296 -178.2768 2.7178 -0.2293 -179.6108 -0.5899 0.925 -179.502 58.0801 175.1974 -63.2797 178.8141 -64.0685 57.4543 -63.6756 53.4418 174.9646 -58.3775 62.9435 -175.6934 64.1425 -174.5365 -53.1733 -177.912 -56.591 64.7722 171.7586 -67.148 51.6025 48.2347 169.3281 -71.9214 -68.6143 52.4791 171.2296 179.6618 0.0317 0.6943 -178.9358 -0.0102 -178.9414 179.6084 0.6771 -0.7854 178.1221 179.6743 -1.4182 168.9375 -10.8581 -11.5037 168.7007 179.7782 -1.2441 -0.424 178.5537 -179.8334 0.3638 0.3644 -179.4384 0.1546 179.8105 -178.8456 0.8103 -0.0352 179.835 179.7619 -0.3679 0.1814 -179.9801 -179.473 0.3655 -0.2409 179.9208 179.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 290.2147999999998 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2.163836 2.676192 2.858947 3.916939 5.755207 2.622991 3.012361 1.115755 4.114193 4.369770 2.179968 3.002682 4.209197 4.864600 5.000466 6.107087 7.189324 6.504952 4.965320 8.407188 7.828243 8.695979 2.771511 2.511480 2.947294 3.395631 0.000000 4.801407 2.112845 2.840059 4.172225 5.398449 5.645224 3.384305 2.536648 1.106686 4.576265 3.997609 2.182462 3.798698 4.893712 6.200746 6.000423 7.565194 8.550312 8.113100 5.185737 9.849489 9.470512 10.269983 3.741641 3.642345 2.841673 2.297941 1.791348 0.000000 2.062191 3.440529 6.491003 5.880282 6.548899 10.065694 2.190995 3.852375 4.648070 1.102381 3.334172 5.227008 6.775090 8.175377 7.921205 8.662066 8.741077 10.115005 8.347219 9.185284 11.003586 9.404255 10.690565 2.555572 2.486493 4.089888 4.893228 4.761797 5.496262 0.000000 2.123736 2.750068 5.859598 5.868084 6.822178 9.454445 2.177393 3.289400 4.086478 1.111431 2.686335 4.431164 6.466554 7.912090 8.152935 8.647867 9.193415 10.552510 9.010167 8.717472 11.588904 10.204050 11.439035 2.493080 3.098383 3.999281 4.085013 4.615077 4.818432 1.810713 0.000000 2.122843 2.739605 6.275941 6.983760 8.122192 9.595207 3.279086 2.176267 4.086702 2.683321 1.111679 4.864616 7.202067 8.577363 9.324904 9.542721 10.522098 11.769313 10.584239 9.085642 12.920421 11.850069 12.965001 4.085012 3.985610 3.095313 2.480583 4.844993 4.248382 3.670579 2.479816 0.000000 2.061992 3.437472 7.118747 7.650000 8.677071 10.296731 3.851267 2.193420 4.660714 3.335775 1.102672 5.841887 7.922082 9.233305 9.845691 10.112846 10.958498 12.150562 11.001915 9.771537 13.247420 12.201391 13.278449 4.895930 4.084204 2.482617 2.557736 5.139374 4.664829 4.113045 3.672134 1.811066 0.000000 5.505150 2.798753 2.105909 3.816995 5.166228 5.262026 3.745401 3.937970 2.185537 4.751064 4.900752 1.103389 3.349064 4.547884 6.004065 5.758176 7.438161 8.511724 7.946753 4.808604 9.837595 9.351524 10.219650 3.500872 4.500951 4.679177 3.839000 3.089708 2.466259 5.626730 4.496196 4.651481 5.841891 0.000000 5.134651 2.671258 2.097132 2.481189 3.750177 5.642309 2.866178 4.132072 2.180665 4.047651 5.012041 1.101701 2.659068 4.070066 4.821772 4.961936 6.139574 7.361244 6.433197 4.841629 8.596077 7.814866 8.801799 2.191837 3.520069 4.665588 4.487251 2.584343 3.086301 4.659190 3.972930 4.971840 6.052884 1.788248 0.000000 7.309507 4.413481 1.021917 3.277782 4.432329 2.929520 5.252271 5.424335 3.094434 6.586594 6.722507 2.162054 2.060665 2.645097 4.748678 4.031651 6.232258 7.018650 7.111126 2.516077 8.418602 8.493706 9.080633 4.920287 5.617750 5.797069 5.231193 3.371886 3.067844 7.347055 6.579648 6.712627 7.555692 2.373427 2.963349 0.000000 10.375552 7.872460 4.614872 3.902308 3.429872 3.625350 7.965283 8.966847 6.574277 9.439576 10.289352 5.926161 3.434586 2.159768 2.196828 1.092304 2.825772 2.752218 4.220247 2.721672 4.101053 5.198683 5.158984 7.345040 7.817695 8.892684 9.137432 5.993536 6.902521 9.748894 9.733872 10.577533 11.123487 6.684391 6.004757 4.766378 0.000000 11.414291 9.208818 6.409099 5.106973 4.135213 5.651461 9.046098 10.255071 8.022068 10.478087 11.526626 7.567540 5.102484 4.078646 2.784927 2.725860 2.194905 1.095856 3.448294 4.793488 2.160741 3.916214 3.431717 8.425349 8.700927 10.018369 10.567547 7.247987 8.444799 10.602404 10.907361 11.941490 12.324536 8.449299 7.498193 6.710689 2.105204 0.000000 8.719458 7.297446 5.990004 3.672720 2.421620 7.576395 6.490746 8.470113 6.710844 7.582257 9.313966 6.365070 4.785929 4.989859 2.696538 4.104317 2.166292 3.429201 1.093546 6.387911 3.916159 2.184843 3.448130 5.708233 6.137144 8.297644 9.171663 5.948817 7.598334 7.343479 8.044783 9.735002 10.195603 7.358704 5.735037 6.835032 4.725269 4.345614 0.000000 13.079736 11.179390 8.711790 7.077792 5.868584 8.097670 10.784821 12.212226 10.127120 12.115776 13.388383 9.744593 7.359591 6.482601 4.712733 5.087884 3.450781 2.172707 3.918327 7.260249 1.095601 3.438129 2.179681 10.135847 10.326558 11.885716 12.647951 9.267839 10.644242 12.052552 12.615385 13.872090 14.170090 10.679203 9.526092 9.108543 4.548190 2.476377 5.011687 0.000000 10.834911 9.696484 8.441092 6.154584 4.845110 9.570248 8.781351 10.786195 9.154696 9.748356 11.567096 8.876636 7.175027 7.120320 4.685791 5.966855 3.449205 3.916384 2.170823 8.427717 3.437352 1.095632 2.180112 8.050506 8.308122 10.503037 11.537501 8.320431 10.016986 9.340764 10.271420 12.055694 12.390717 9.873428 8.243995 9.233444 6.233367 5.011829 2.515798 4.346384 0.000000 12.853733 11.407525 9.561735 7.505121 6.154909 9.786723 10.697863 12.462467 10.620148 11.830155 13.429467 10.306062 8.200675 7.705304 5.432843 6.341017 3.945766 3.442831 3.444052 8.779850 2.181309 2.184171 1.095547 10.005395 10.185508 12.115720 13.088833 9.730531 11.329030 11.540657 12.369109 13.945718 14.222286 11.297988 9.853253 10.175723 6.172094 4.332633 4.356755 2.514003 2.516416 0.000000 0.3867479 0.1062049 0.0857551 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12482 LenP2D= 38735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1006.47088723440 -1006.46781194900 0.003075285395 -1006.50992559692 -0.042113647916 -1006.54916885262 -0.039243255696 -1006.66469547292 -0.115526620302 -1006.68142036594 -0.016724893019 -1006.74165944254 -0.060239076604 -1006.75712598602 -0.015466543476 -1006.75814957779 -0.001023591775 -1006.75824157637 -0.000091998582 -1006.75825989856 -0.000018322185 -1006.75826385892 -0.000003960363 -1006.75821546718 0.000048391740 -1006.75821496726 0.000000499920 -1006.75821608399 -0.000001116729 -1006.75821612880 -0.000000044808 -1006.75821619669 -0.000000067896 -1006.75821620058 -0.000000003885 -1006.75821620124 -0.000000000662 -1006.75821620129 -0.000000000048 -1006.75821620131 -0.000000000021 -1006.75821620 21 1.003372648175e+03 -5.783192596245e+03 2.053251746212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 4160749568 MDV= 3510836630 LenX= 3510836630 LenY= 3510764365 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16139580e-01 3.24649902e-01 -1.88248143e-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 35 36 37 38 39 40 41 42 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026606551 -0.007457124 0.018896503 -0.006526581 -0.000410784 -0.008103583 -0.020453131 0.005246733 -0.001514422 0.008113935 -0.019690935 -0.001316690 0.024107317 -0.013119507 -0.001212787 0.020482059 0.076854862 0.010843912 0.005610363 -0.015488751 -0.006473786 0.002943977 -0.004444941 -0.009928068 -0.004515217 -0.003643629 -0.006608773 -0.008980578 -0.004914955 0.006279737 0.003835860 0.013297570 -0.006481011 -0.003245743 -0.005159232 -0.000516137 0.034716340 -0.003993623 -0.004238291 -0.012429272 0.035579882 0.004558849 -0.012257368 -0.010198851 -0.000929637 0.000419606 0.022552529 0.003269112 -0.004795548 -0.000439371 0.000251468 -0.010097970 0.008968490 -0.003787738 -0.000214641 -0.016018990 0.005735750 -0.016827008 -0.071547718 -0.009641540 -0.006850542 0.006430977 -0.002844249 -0.000568341 -0.007994316 0.002374943 -0.013886922 -0.004434447 -0.000204611 -0.008258484 0.000454338 -0.001796908 0.001288540 0.003812632 0.013333022 0.004703313 0.006827796 0.011342350 -0.002395677 0.004596442 -0.005203700 -0.000704663 0.006483511 0.013581569 0.002458312 0.004059054 -0.006224821 0.002554713 -0.002456156 0.005376063 -0.005503379 -0.002699126 -0.009448629 -0.004480084 -0.001828911 -0.010105212 0.005824216 0.001314139 0.002843259 0.002442166 -0.006288603 -0.004868391 0.000955859 -0.006764473 0.001780488 -0.000321734 0.008338473 0.002569956 -0.003610371 0.001470370 0.000940674 0.004679204 0.005231250 -0.001818102 0.007207486 0.001447646 -0.000604206 -0.004614630 0.003935479 -0.002193396 -0.000977071 -0.005823241 0.002130840 -0.006434864 -0.002084485 -0.000043808 0.076854862 0.013120379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.78501292908 -1006.78504699022 -0.000034061133 -1006.78504693830 0.000000051918 -1006.78504709010 -0.000000151798 -1006.78504714481 -0.000000054714 -1006.78504715359 -0.000000008774 -1006.78504715384 -0.000000000256 -1006.78504715384 0.000000000001 -1006.78504715384 -0.000000000002 -1006.78504715 9 1.001799791880e+03 -5.799031284276e+03 2.062355352292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 4160749568 MDV= 3510836630 LenX= 3510836630 LenY= 3510764365 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756934 -14.052333 -14.049509 -14.046090 -14.043188 -13.998739 -10.011688 -9.980797 -9.975077 -9.964211 -9.957523 -9.944609 -9.939087 -9.937217 -9.929772 -9.929675 -9.925317 -9.920093 -9.917964 -9.915573 -9.914581 -9.912609 -9.908159 -0.957568 -0.930355 -0.891799 -0.862517 -0.843268 -0.796401 -0.780755 -0.760511 -0.700417 -0.696785 -0.687907 -0.681042 -0.651609 -0.634012 -0.602019 -0.586591 -0.563645 -0.560765 -0.547809 -0.538152 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22.676258 22.702460 22.732857 22.775609 31.435262 31.465800 31.504822 31.528317 31.588101 41.524468 29.118350 22.045649 22.046232 22.046237 22.048035 22.049503 15.954464 15.953594 15.947098 15.953210 15.952793 15.958006 15.958512 15.958521 15.954156 15.957919 15.957677 15.957320 15.954531 15.955589 15.956120 15.955699 15.954325 1.928792 2.387219 1.920543 2.208631 1.839125 1.623012 1.688752 1.805742 1.535256 1.548766 1.677235 1.657872 1.679772 1.711229 1.685998 1.540126 1.564674 1.499357 1.506670 1.429935 1.320994 1.566867 1.507652 1.252189 1.222809 1.314633 1.305010 1.464711 1.278014 1.151733 1.197504 1.291532 1.454144 1.264345 1.348659 1.214046 1.275798 1.316549 1.355537 1.481883 1.249800 1.147214 1.646369 1.659103 1.370766 1.500411 1.186699 1.287246 1.379485 1.386943 1.462121 1.798199 2.010727 1.378895 1.137821 1.778042 2.040246 2.169653 1.693301 1.768873 1.584856 1.883423 1.406566 1.799626 1.847492 1.381564 1.888711 1.501075 1.678175 1.515697 1.307456 1.338542 1.258982 1.408063 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2.796615 2.817427 2.797107 2.742761 2.938780 2.938691 3.000598 2.981602 3.094851 2.976250 2.763967 2.702146 2.685301 2.814673 2.678793 2.733421 2.644873 2.697544 2.742871 2.850595 2.776868 2.822889 2.788720 2.742780 2.793298 2.754342 3.360064 2.889086 3.881845 2.865126 3.678491 3.802287 3.052087 3.184147 3.548552 4.027346 5.174598 57.414484 57.409871 57.402825 57.414321 57.410331 57.406992 57.411512 57.378462 57.403573 57.404736 57.397103 57.385861 57.389968 57.396753 57.397679 57.389371 57.379702 80.089163 80.058429 80.073269 80.072289 80.043354 105.847446 1.001799791880D+03 PT12299.400S Thu Jun 8 01:32:30 2017 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 35 36 37 38 39 40 41 42 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.221963 -0.057184 -0.392510 -0.100665 -0.086284 0.016604 -0.352820 -0.364111 -0.401063 -0.348546 -0.334050 -0.370827 0.094451 0.228707 0.059275 -0.374345 0.382268 -0.398291 -0.376234 -0.294392 -0.250585 -0.234642 -0.238956 0.220872 0.199324 0.197645 0.217866 0.198429 0.218929 0.220420 0.199145 0.198117 0.219330 0.253918 0.250560 0.327795 0.279867 0.235080 0.271962 0.234407 0.235976 0.236523 0.00000 -13.99874 -10.01169 -9.98080 -9.97508 -9.96421 -9.95752 -9.94461 -9.93909 -9.93722 -9.92977 -9.92968 -9.92532 -9.92009 -9.91796 -9.91557 -9.91458 -9.91261 -9.90816 -0.95757 -0.93035 -0.89180 -0.86252 -0.84327 -0.79640 -0.78076 -0.76051 -0.70042 -0.69679 -0.68791 -0.68104 -0.65161 -0.63401 -0.60202 -0.58659 -0.56364 -0.56076 -0.54781 -0.53815 -0.50450 -0.50144 -0.49285 -0.46724 -0.45848 -0.44072 -0.42983 -0.42177 -0.41972 -0.41837 -0.41512 -0.40805 -0.40104 -0.38971 -0.38399 -0.37923 -0.37729 -0.36222 -0.35586 -0.35384 -0.34775 -0.33745 -0.33180 -0.32727 -0.32380 -0.31830 -0.31385 -0.31103 -0.30805 -0.29811 -0.28620 -0.28039 -0.25602 -0.24445 -0.23414 -0.20662 -0.20006 -0.19846 -0.17304 -0.12088 -0.08354 -0.04503 -0.04400 -0.03739 0.00880 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0.99477 1.01222 1.02752 1.03066 1.04790 1.05599 1.07678 1.10132 1.10682 1.11720 1.13545 1.13789 1.14093 1.15569 1.17206 1.18205 1.20301 1.20643 1.22837 1.24276 1.27611 1.30770 1.31130 1.35136 1.39370 1.41942 1.48046 1.48537 1.49019 1.56233 1.61050 1.70890 22.25323 22.41276 22.46110 22.50882 22.53374 22.54945 22.55048 22.59323 22.59893 22.60914 22.61687 22.63811 22.65240 22.67626 22.70246 22.73286 22.77561 31.43526 31.46580 31.50482 31.52832 31.58810 41.52447 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 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5PZ 6PX 6PY 6PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85935 0.95014 0.90142 1.14474 1.05070 1.20482 0.33361 0.27523 0.39464 1.15939 0.83092 0.82892 0.75010 0.94920 0.89737 1.16566 0.11350 0.04948 0.35481 1.15908 0.83121 0.81692 0.72978 0.95999 0.99784 1.16518 0.09993 0.17724 0.43414 1.15998 0.82998 0.90439 0.80302 1.01523 0.96462 0.86769 0.17570 0.12705 0.27047 1.16003 0.82991 0.90889 0.82424 0.85965 1.13825 0.82965 0.00294 0.31258 0.25643 1.16046 0.82959 0.95394 0.77763 0.80621 1.04059 0.84850 0.21638 0.15828 0.22206 1.17432 0.81419 0.73415 0.61392 0.90082 0.79546 0.94212 0.11076 0.04064 0.21754 1.17434 0.81421 0.73483 0.60746 0.83935 0.91642 0.87734 0.06735 0.15491 0.16528 1.17435 0.81419 0.73600 0.61976 0.86781 0.87190 0.88861 0.10879 0.11529 0.12819 1.17441 0.81415 0.74464 0.61281 0.79438 0.93185 0.86021 0.07543 0.16302 0.14645 1.17441 0.81415 0.74460 0.61031 0.89739 0.72665 0.96170 0.13597 0.05009 0.19653 1.17433 0.81416 0.73662 0.63896 0.80771 0.91118 0.91143 0.08497 0.20384 0.12700 1.17438 0.81391 0.77225 0.32506 0.87793 0.87820 0.79825 0.04581 0.06277 0.16926 1.17421 0.81401 0.74694 0.37279 0.93072 0.86223 0.86226 -0.13932 -0.07423 0.19101 1.17435 0.81385 0.76307 0.41343 0.88185 0.89158 0.81156 -0.05387 0.04543 0.19813 1.17436 0.81387 0.75370 0.58025 0.93516 0.92265 0.75547 0.11637 0.10204 0.18565 1.17436 0.81386 0.75424 0.45149 0.88817 0.92156 0.79435 -0.12277 -0.20472 0.18380 1.17437 0.81402 0.75019 0.55849 0.90108 0.93468 0.77946 0.05688 0.17276 0.22824 1.17439 0.81402 0.75384 0.56315 0.93810 0.91359 0.75842 0.14062 0.08688 0.21339 1.17457 0.81357 0.78354 0.35404 0.79029 0.93851 0.80792 0.26310 0.14666 0.20701 1.17441 0.81411 0.75431 0.52949 0.91656 0.91855 0.77018 0.13795 0.00266 0.22747 1.17442 0.81413 0.75487 0.53158 0.89894 0.94093 0.76481 -0.02562 0.15388 0.22060 1.17443 0.81415 0.75701 0.53050 0.91737 0.91566 0.76578 0.10814 0.02024 0.23283 0.51406 0.26354 0.50920 0.28951 0.50976 0.29623 0.51427 0.27700 0.51137 0.26160 0.51624 0.28189 0.51556 0.26796 0.51213 0.29623 0.51196 0.29702 0.51572 0.27048 0.51347 0.25114 0.51089 0.23111 0.49178 0.17657 0.51294 0.23009 0.51891 0.26788 0.51072 0.20316 0.51594 0.25570 0.51573 0.25448 0.51554 0.25277 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 35 36 37 38 39 40 41 42 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.247085 -0.099349 -0.371288 -0.118126 -0.122570 -0.013638 -0.343914 -0.351500 -0.324890 -0.317333 -0.311805 -0.410192 0.082181 0.259377 0.060628 -0.339514 0.345657 -0.370169 -0.356396 -0.279196 -0.245704 -0.228528 -0.236105 0.222394 0.201293 0.194005 0.208733 0.227030 0.201872 0.216484 0.191642 0.191023 0.213793 0.235391 0.257998 0.331658 0.256966 0.213219 0.286116 0.228364 0.229793 0.231687 0.00000 -3.62028057e-01 3.86693315e-01 -2.20970472e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9202 0.9829 -0.0562 1.3476 -123.3473 -147.6488 -139.9734 16.0986 -9.5257 7.0384 13.6425 -10.6590 -2.9835 16.0986 -9.5257 7.0384 -222.8801 -141.7381 46.8700 -49.4925 83.8079 22.9759 -12.4700 -10.3899 49.1013 21.0034 -11981.7702 -3460.3736 -849.6515 800.7052 -269.8868 408.7679 734.2986 99.6954 550.4704 -2592.4973 -2275.4547 -720.3950 248.8182 -128.9775 93.4937 0 -1006.7850472 5.152E-9 1.608E-5 10.1428918,-7.9246957,-2.2181961,11.9688916,-7.0821384,5.2328736 C01 [X(C17H19N5O1)] -0.3620281 0.3866933 -0.022097 @ -0.000013306 -0.000012210 -0.000010919 0.000020842 0.000014005 -0.000031211 -0.000004250 -0.000034029 0.000000255 -0.000062824 -0.000036264 0.000025376 0.000088403 0.000014377 -0.000020334 -0.000000552 -0.000005974 -0.000007935 -0.000012757 -0.000020365 0.000015182 -0.000002918 0.000000116 0.000022074 -0.000011026 0.000003462 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-0.000002280 -0.000010919 0.000007488 0.000007257 -0.000003591 -0.000006982 -0.000002514 -0.000003305 0.000003105 0.000009710 0.000001137 0.000000468 0.000003379 -0.000002886 -0.000000858 0.000001527 0.000004828 0.000000986 0.000003035 0.000002699 290.2147999999998 AuxInfo=1/0/N:23,21,22,18,19,12,9,7,8,10,11,16,20,17,14,15,13,6,3,5,4,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.2,21.2/rA:42ONNN2N2N1CCCCCCC3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s1s7;s1s8;s3s9;s3s4;s13;s5;s14s15;s15;s17;s17;s6s14;s18;s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000072119 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2147999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,12,9,7,8,10,11,16,20,17,14,15,13,6,3,5,4,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.2,21.2/rA:42ONNN2N2N1CCCCCCC3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s1s7;s1s8;s3s9;s3s4;s13;s5;s14s15;s15;s17;s17;s6s14;s18;s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16576.inp" -scrdir="/scratch/" chk=000072119-Freq.chk nprocshared=8 mem=31GB #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 000072119 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000175 0.000048 0.077997 0.025120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.389830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.0911158315 268 628 268 82 82 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 42 42 42 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 0 0 0 0 0 0 0 0 290.2147999999998 AuxInfo=1/0/N:23,21,22,18,19,12,9,7,8,10,11,16,20,17,14,15,13,6,3,5,4,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.2,21.2/rA:42ONNN2N2N1CCCCCCC3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s1s7;s1s8;s3s9;s3s4;s13;s5;s14s15;s15;s17;s17;s6s14;s18;s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902852 0.000000 6.638082 3.800541 0.000000 6.625400 4.325827 2.353149 0.000000 7.512065 5.484043 3.603990 1.355944 0.000000 10.114481 7.234695 3.610765 4.887338 5.440930 0.000000 2.482610 1.488871 4.429848 4.156222 5.081009 7.970482 0.000000 2.484403 1.485594 4.968019 5.607909 6.707758 8.141962 2.438775 0.000000 4.316140 1.478472 2.516889 3.372601 4.607887 5.813041 2.471752 2.484242 0.000000 1.473833 2.475014 5.808455 5.575418 6.437152 9.392452 1.536364 2.872325 3.811846 0.000000 1.471920 2.470906 6.223203 6.714617 7.770746 9.536839 2.867927 1.538509 3.819139 2.408554 0.000000 5.294667 2.489213 1.474918 2.801626 4.156004 5.026247 3.200147 3.778841 1.551213 4.458392 4.884214 0.000000 7.211537 4.557021 1.370865 1.390113 2.381749 3.548865 4.824068 5.765931 3.304184 6.279842 7.020567 2.500272 0.000000 8.606142 5.931024 2.466722 2.465834 2.815375 2.628997 6.232502 7.052105 4.592144 7.707404 8.376386 3.836751 1.445566 0.000000 8.803570 6.630186 4.145451 2.389095 1.385140 4.946480 6.376477 7.802971 5.574606 7.777229 8.970772 5.054878 2.776524 2.441689 0.000000 9.308999 6.835688 3.713018 2.810208 2.435721 3.610268 6.885497 7.969666 5.582335 8.352377 9.256390 4.938350 2.439388 1.405457 1.420988 0.000000 9.791103 7.861598 5.626531 3.707843 2.437694 6.164838 7.426420 8.999570 6.902683 8.751504 10.105869 6.467810 4.260288 3.830782 1.487258 2.561581 0.000000 11.084346 9.068027 6.566496 4.916625 3.749337 6.362519 8.731059 10.150385 8.003352 10.097011 11.333261 7.574985 5.205398 4.429236 2.542194 3.029515 1.422139 0.000000 9.625895 8.050973 6.365718 4.160697 2.810282 7.425624 7.360771 9.196682 7.315155 8.534158 10.142569 6.949966 5.059737 4.951133 2.516021 3.828542 1.422710 2.445509 0.000000 9.396036 6.574480 2.888394 3.763334 4.246317 1.198148 7.138702 7.584279 5.159028 8.594559 8.963869 4.362502 2.488402 1.431934 3.774431 2.489257 5.049590 5.385217 6.270801 0.000000 12.088341 10.253352 7.934968 6.153785 4.893818 7.721425 9.792873 11.317157 9.263868 11.093742 12.445167 8.881012 6.567087 5.837487 3.833940 4.436759 2.462220 1.411010 2.822753 6.776796 0.000000 10.766135 9.364654 7.767691 5.566834 4.216220 8.615841 8.592785 10.468914 8.674578 9.692512 11.370494 8.352714 6.450220 6.240332 3.814443 5.013914 2.460287 2.820761 1.409081 7.497242 2.442882 0.000000 11.951015 10.393747 8.468095 6.432760 5.088258 8.753304 9.739114 11.469269 9.569346 10.919102 12.469845 9.231145 7.105996 6.621210 4.337312 5.267392 2.850219 2.449927 2.450813 7.722878 1.413795 1.415280 0.000000 3.433134 2.133182 4.004789 3.449247 4.343759 7.566198 1.104897 3.400498 2.675743 2.174427 3.864200 2.866125 4.251199 5.669493 5.679779 6.253136 6.717647 8.065941 6.612922 6.666102 9.120578 7.864226 9.039547 0.000000 2.765501 2.157214 4.771876 4.159102 4.887721 8.139083 1.118309 2.731218 2.798291 2.177634 3.297231 3.774661 4.944225 6.259651 6.150501 6.761611 7.082043 8.350699 6.969315 7.249526 9.346970 8.135650 9.259181 1.791962 0.000000 2.767426 2.165920 5.309198 5.681332 6.642838 8.325301 2.744330 1.118891 2.822578 3.307309 2.175846 4.309515 5.918698 7.123970 7.693473 7.922759 8.798516 9.900477 8.977620 7.719822 11.013701 10.190698 11.153140 3.756891 2.560390 0.000000 3.432102 2.123060 4.979802 6.045073 7.227645 7.877145 3.397088 1.106609 2.694768 3.862439 2.172559 3.896427 5.950537 7.147638 8.214409 8.194276 9.493809 10.571839 9.831362 7.473241 11.801181 11.141107 12.068276 4.235419 3.745893 1.801806 0.000000 4.631381 2.163836 2.676193 2.858947 3.916938 5.755207 2.622990 3.012361 1.115755 4.114193 4.369770 2.179967 3.002682 4.209198 4.864600 5.000465 6.107088 7.189324 6.504952 4.965320 8.407188 7.828242 8.695979 2.771511 2.511481 2.947294 3.395631 0.000000 4.801406 2.112845 2.840060 4.172226 5.398449 5.645225 3.384304 2.536648 1.106686 4.576265 3.997608 2.182462 3.798698 4.893713 6.200746 6.000423 7.565195 8.550313 8.113100 5.185738 9.849489 9.470513 10.269983 3.741641 3.642345 2.841673 2.297940 1.791349 0.000000 2.062191 3.440529 6.491004 5.880283 6.548899 10.065695 2.190996 3.852375 4.648070 1.102381 3.334172 5.227009 6.775090 8.175377 7.921205 8.662066 8.741078 10.115006 8.347219 9.185285 11.003586 9.404254 10.690565 2.555572 2.486493 4.089888 4.893228 4.761798 5.496262 0.000000 2.123737 2.750067 5.859597 5.868084 6.822178 9.454445 2.177393 3.289401 4.086477 1.111431 2.686335 4.431164 6.466554 7.912090 8.152935 8.647866 9.193415 10.552510 9.010167 8.717472 11.588904 10.204049 11.439034 2.493080 3.098383 3.999281 4.085013 4.615077 4.818431 1.810714 0.000000 2.122843 2.739605 6.275941 6.983760 8.122191 9.595207 3.279086 2.176267 4.086702 2.683321 1.111679 4.864616 7.202067 8.577363 9.324904 9.542720 10.522098 11.769313 10.584239 9.085642 12.920421 11.850068 12.965001 4.085011 3.985610 3.095313 2.480584 4.844993 4.248381 3.670579 2.479815 0.000000 2.061991 3.437472 7.118746 7.650000 8.677071 10.296731 3.851267 2.193419 4.660713 3.335774 1.102672 5.841887 7.922081 9.233305 9.845691 10.112845 10.958498 12.150562 11.001914 9.771537 13.247420 12.201390 13.278448 4.895929 4.084204 2.482617 2.557736 5.139374 4.664828 4.113045 3.672133 1.811066 0.000000 5.505149 2.798753 2.105909 3.816995 5.166228 5.262027 3.745401 3.937971 2.185537 4.751064 4.900751 1.103390 3.349064 4.547884 6.004065 5.758176 7.438161 8.511724 7.946753 4.808604 9.837595 9.351524 10.219649 3.500871 4.500951 4.679178 3.839000 3.089708 2.466260 5.626731 4.496195 4.651480 5.841891 0.000000 5.134651 2.671258 2.097132 2.481190 3.750178 5.642309 2.866178 4.132072 2.180666 4.047651 5.012040 1.101701 2.659069 4.070067 4.821773 4.961936 6.139574 7.361245 6.433197 4.841630 8.596078 7.814866 8.801799 2.191837 3.520070 4.665588 4.487251 2.584343 3.086302 4.659190 3.972930 4.971840 6.052883 1.788247 0.000000 7.309507 4.413481 1.021917 3.277782 4.432330 2.929520 5.252271 5.424335 3.094434 6.586595 6.722507 2.162054 2.060666 2.645098 4.748678 4.031651 6.232259 7.018650 7.111127 2.516077 8.418602 8.493707 9.080633 4.920287 5.617750 5.797069 5.231193 3.371887 3.067844 7.347056 6.579647 6.712627 7.555692 2.373427 2.963349 0.000000 10.375551 7.872460 4.614871 3.902307 3.429872 3.625350 7.965282 8.966848 6.574278 9.439576 10.289352 5.926161 3.434586 2.159767 2.196828 1.092304 2.825772 2.752218 4.220247 2.721672 4.101053 5.198684 5.158984 7.345041 7.817695 8.892685 9.137432 5.993536 6.902522 9.748894 9.733872 10.577533 11.123487 6.684391 6.004757 4.766378 0.000000 11.414291 9.208818 6.409099 5.106973 4.135213 5.651460 9.046098 10.255072 8.022069 10.478087 11.526626 7.567540 5.102484 4.078646 2.784928 2.725861 2.194905 1.095856 3.448295 4.793488 2.160741 3.916215 3.431717 8.425350 8.700928 10.018370 10.567547 7.247987 8.444800 10.602405 10.907362 11.941490 12.324537 8.449299 7.498194 6.710689 2.105204 0.000000 8.719457 7.297445 5.990003 3.672720 2.421620 7.576394 6.490746 8.470113 6.710844 7.582257 9.313965 6.365069 4.785929 4.989859 2.696538 4.104317 2.166292 3.429201 1.093546 6.387911 3.916159 2.184842 3.448130 5.708233 6.137144 8.297645 9.171663 5.948817 7.598334 7.343479 8.044783 9.735002 10.195603 7.358704 5.735038 6.835032 4.725268 4.345614 0.000000 13.079736 11.179389 8.711790 7.077791 5.868584 8.097670 10.784820 12.212226 10.127120 12.115776 13.388382 9.744592 7.359590 6.482600 4.712733 5.087883 3.450780 2.172707 3.918327 7.260249 1.095601 3.438129 2.179681 10.135847 10.326557 11.885716 12.647951 9.267838 10.644242 12.052552 12.615384 13.872089 14.170089 10.679203 9.526092 9.108543 4.548190 2.476377 5.011686 0.000000 10.834911 9.696483 8.441092 6.154583 4.845110 9.570248 8.781351 10.786196 9.154696 9.748356 11.567096 8.876636 7.175027 7.120320 4.685791 5.966854 3.449205 3.916384 2.170823 8.427718 3.437352 1.095631 2.180111 8.050506 8.308123 10.503037 11.537501 8.320432 10.016987 9.340764 10.271420 12.055694 12.390717 9.873428 8.243996 9.233444 6.233367 5.011830 2.515798 4.346383 0.000000 12.853733 11.407525 9.561735 7.505121 6.154910 9.786724 10.697863 12.462468 10.620148 11.830155 13.429467 10.306062 8.200675 7.705304 5.432844 6.341017 3.945767 3.442832 3.444052 8.779850 2.181309 2.184171 1.095548 10.005395 10.185508 12.115720 13.088833 9.730532 11.329030 11.540658 12.369110 13.945718 14.222286 11.297989 9.853254 10.175723 6.172095 4.332633 4.356755 2.514004 2.516416 0.000000 C17H19N5O 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 0 0 0 0 0 0 0 0 290.2147999999998 AuxInfo=1/0/N:23,21,22,18,19,12,9,7,8,10,11,16,20,17,14,15,13,6,3,5,4,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.2,21.2/rA:42ONNN2N2N1CCCCCCC3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s1s7;s1s8;s3s9;s3s4;s13;s5;s14s15;s15;s17;s17;s6s14;s18;s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s16;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3867479 0.1062049 0.0857551 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= 15576 NPrTT= 79941 LenC2= 12482 LenP2D= 38735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1006.51903247416 -1006.52299121538 -0.003958741214 -1006.55374737372 -0.030756158344 -1006.55310966076 0.000637712959 -1006.68789738067 -0.134787719910 -1006.71564585001 -0.027748469336 -1006.76108965674 -0.045443806733 -1006.78346548480 -0.022375828061 -1006.78475028842 -0.001284803616 -1006.78485764663 -0.000107358213 -1006.78488148546 -0.000023838829 -1006.78488670380 -0.000005218336 -1006.78503313250 -0.000146428701 -1006.78503253069 0.000000601804 -1006.78503361092 -0.000001080231 -1006.78503363821 -0.000000027286 -1006.78503368591 -0.000000047699 -1006.78503369082 -0.000000004909 -1006.78503369182 -0.000000001001 -1006.78503369186 -0.000000000041 -1006.78503369190 -0.000000000042 -1006.78503369 21 1.001799758023e+03 -5.799031256712e+03 2.062355349165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645803. IVT= 238302 IEndB= 238302 NGot= 4160749568 MDV= 3510836186 LenX= 3510836186 LenY= 3510763921 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420023. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 8.50D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.67D+02 4.00D+00. 126 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.56D+00 1.17D-01. 126 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.16D-03 3.08D-03. 82 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 5.18D-07 1.04D-04. 12 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 5.98D-11 7.91D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 4.13D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.649 43.959 270.448 -18.662 14.031 125.938 577.391 74.113 571.517 -59.509 43.837 215.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2831.100S Thu Jun 8 01:41:39 2017 -18.75694 -14.05232 -14.04952 -14.04609 -14.04319 -13.99874 -10.01169 -9.98079 -9.97507 -9.96422 -9.95752 -9.94460 -9.93909 -9.93722 -9.92977 -9.92967 -9.92532 -9.92009 -9.91797 -9.91557 -9.91458 -9.91261 -9.90816 -0.95757 -0.93036 -0.89180 -0.86252 -0.84327 -0.79640 -0.78075 -0.76051 -0.70042 -0.69678 -0.68791 -0.68104 -0.65161 -0.63401 -0.60202 -0.58659 -0.56364 -0.56077 -0.54781 -0.53815 -0.50450 -0.50144 -0.49285 -0.46724 -0.45847 -0.44072 -0.42983 -0.42177 -0.41972 -0.41837 -0.41512 -0.40805 -0.40104 -0.38971 -0.38399 -0.37923 -0.37729 -0.36222 -0.35586 -0.35384 -0.34775 -0.33745 -0.33180 -0.32727 -0.32380 -0.31830 -0.31385 -0.31103 -0.30805 -0.29811 -0.28620 -0.28039 -0.25602 -0.24444 -0.23414 -0.20662 -0.20006 -0.19846 -0.17304 -0.12088 -0.08354 -0.04503 -0.04400 -0.03739 0.00880 0.03230 0.05001 0.06811 0.07387 0.07985 0.08341 0.09012 0.09585 0.10257 0.11037 0.11185 0.11727 0.12298 0.12641 0.13058 0.13358 0.13646 0.14209 0.15194 0.15475 0.15744 0.16052 0.16686 0.17155 0.17690 0.17970 0.18299 0.18847 0.19661 0.19969 0.20513 0.20741 0.21400 0.21599 0.21909 0.22021 0.22835 0.23698 0.24415 0.24873 0.25740 0.26606 0.26985 0.27557 0.28296 0.29529 0.29935 0.30200 0.30330 0.30661 0.31320 0.31885 0.32428 0.32902 0.33152 0.33682 0.34412 0.34552 0.35345 0.35378 0.36367 0.36529 0.36805 0.37647 0.38185 0.38211 0.38635 0.39155 0.39584 0.39975 0.40769 0.40959 0.41003 0.41470 0.42066 0.43148 0.44245 0.44916 0.45423 0.46059 0.46485 0.47329 0.47770 0.48181 0.50057 0.51299 0.52750 0.53571 0.55300 0.56974 0.57078 0.57393 0.58448 0.59903 0.60911 0.62517 0.62714 0.63382 0.64358 0.66417 0.67898 0.68941 0.69322 0.72114 0.72997 0.74064 0.76382 0.80180 0.81552 0.82675 0.83870 0.86008 0.86634 0.88444 0.89824 0.90165 0.91261 0.92415 0.93322 0.93947 0.94381 0.94967 0.96253 0.96673 0.99420 0.99477 1.01222 1.02752 1.03066 1.04790 1.05599 1.07678 1.10131 1.10686 1.11720 1.13544 1.13789 1.14093 1.15569 1.17205 1.18207 1.20301 1.20645 1.22836 1.24275 1.27612 1.30767 1.31128 1.35137 1.39368 1.41944 1.48048 1.48536 1.49020 1.56233 1.61053 1.70890 22.25323 22.41276 22.46110 22.50882 22.53375 22.54945 22.55048 22.59323 22.59893 22.60914 22.61687 22.63812 22.65241 22.67625 22.70246 22.73286 22.77561 31.43526 31.46580 31.50483 31.52831 31.58810 41.52447 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 35 36 37 38 39 40 41 42 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.247115 -0.099363 -0.371334 -0.118126 -0.122618 -0.013686 -0.343968 -0.351502 -0.324723 -0.317263 -0.311793 -0.410228 0.082260 0.259380 0.060667 -0.339502 0.345498 -0.370022 -0.356476 -0.279106 -0.245734 -0.228510 -0.236136 0.222391 0.201304 0.194009 0.208728 0.226976 0.201831 0.216476 0.191629 0.191031 0.213790 0.235380 0.257996 0.331655 0.256980 0.213195 0.286156 0.228391 0.229777 0.231705 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 21 22 23 O N N N N N C C C C C C C C C C C C C C C C C -0.247115 -0.099363 -0.039680 -0.118126 -0.122618 -0.013686 0.079727 0.051236 0.104083 0.090842 0.093029 0.083149 0.082260 0.259380 0.060667 -0.082522 0.345498 -0.156827 -0.070321 -0.279106 -0.017343 0.001266 -0.004431 0.00000 -3.76188965e-01 3.54747754e-01 1.16692876e-01 3.39648909e+02 4.39592009e+01 2.70447949e+02 -1.86622736e+01 1.40313701e+01 1.25937673e+02 -5.5061 -3.9584 -0.0006 -0.0005 0.0005 4.9249 15.3531 18.3397 19.7042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9490 17.5370 19.5092 33.7162 53.2612 77.5993 90.9231 97.1298 117.1519 136.5252 173.9534 214.7822 228.5092 237.7475 261.6067 297.2274 321.4044 324.8112 366.0134 378.6466 396.7647 399.4236 403.5915 425.3245 455.8170 469.0571 474.9779 504.2351 516.1089 520.9259 601.1907 606.1531 615.7233 638.5843 645.5782 697.3831 699.5803 736.3111 757.2284 766.3709 781.5894 796.8791 812.5315 839.2427 852.3290 886.3204 896.3307 921.5881 933.5112 984.4065 988.5047 997.0512 1005.1273 1008.0535 1025.0662 1029.5502 1036.6205 1049.8028 1051.5454 1066.0836 1082.5527 1087.5107 1095.0369 1110.0877 1138.2283 1155.9848 1167.4021 1174.0162 1189.3226 1192.6501 1213.7519 1239.1489 1267.6839 1274.2780 1278.4701 1296.2836 1302.4969 1318.8413 1324.8441 1333.2777 1346.5868 1355.2812 1367.5486 1372.1533 1382.0334 1388.0886 1403.7444 1423.4743 1441.8948 1446.2181 1448.8806 1449.9978 1453.4271 1458.9641 1475.1360 1491.4079 1556.7621 1573.1113 1587.3702 1612.9771 2158.6370 2869.4338 2880.9631 2903.1411 2952.6966 2958.1050 3022.3932 3027.7193 3034.6855 3046.7997 3080.6103 3085.2207 3104.1425 3125.1574 3133.6044 3146.5123 3162.0334 3173.0865 3174.9418 3543.1777 5.4983 3.0395 3.7336 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