Gaussian 09 GINC-KIMIK2027 CBGUSER 000179646 EM64L-G09RevD.01 7-Oct-2017 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 162.12379999999996 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,4,5,7,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,13.1/rA:26O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27014.inp" -scrdir="/scratch/" chk=000179646.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 000179646 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 5 6 8 4 6 7 14 5 15 16 17 18 9 10 19 20 21 11 22 12 23 13 24 13 25 26 1.2133 1.4845 1.395 1.4694 1.5486 1.5396 1.5068 1.1179 1.5456 1.103 1.1046 1.1099 1.1091 1.4023 1.404 1.1025 1.1025 1.1092 1.3982 1.0882 1.3965 1.0891 1.3978 1.0889 1.3991 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 6 6 7 3 3 3 5 5 15 2 2 2 4 4 17 1 1 2 3 3 9 2 2 2 19 19 20 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 6 7 14 7 14 14 5 15 16 15 16 16 4 17 18 17 18 18 2 3 3 9 10 10 19 20 21 20 21 21 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 114.2793 120.9559 124.5565 105.6879 112.2782 109.9717 111.3278 107.1409 110.2242 106.9213 110.4933 111.2493 111.0247 111.0319 106.1809 104.7219 110.1874 110.8213 111.7585 111.8324 107.552 124.0684 127.8583 108.0673 119.793 120.5245 119.6798 111.4381 110.8624 109.3607 108.9831 108.0148 108.0798 119.9963 120.3232 119.6787 120.0534 119.8963 120.047 120.2546 119.7584 119.9865 120.2097 119.8467 119.943 119.8057 120.119 120.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 6 6 6 7 7 7 14 14 14 4 4 7 7 14 14 4 4 6 6 14 14 3 3 3 15 15 15 16 16 16 3 3 10 10 3 3 9 9 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 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 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 17 18 4 17 18 1 3 1 3 19 20 21 19 20 21 5 15 16 5 15 16 5 15 16 1 2 1 2 1 2 9 10 9 10 9 10 2 17 18 2 17 18 2 17 18 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 1.3556 -118.974 122.1063 -173.6313 66.0391 -52.8806 -176.8484 2.3253 -2.069 177.1047 60.1209 -61.4554 179.4707 -114.3288 124.0949 5.021 5.7303 -115.2035 127.1161 -115.8245 123.2417 5.5613 121.0572 0.1234 -117.5571 174.1423 -4.9908 -63.6912 117.1757 56.8915 -122.2415 -114.5894 64.808 127.1391 -53.4636 8.3869 -172.2157 -4.4123 114.8658 -124.4905 116.1832 -124.5387 -3.8951 -125.9355 -6.6574 113.9863 179.2014 -1.2928 -0.2011 179.3047 -179.2793 1.3838 0.1187 -179.2182 0.0685 179.8121 -179.4405 0.303 0.0969 -179.6224 179.4328 -0.2865 0.1471 179.8204 -179.5959 0.0774 -0.2299 -179.9033 179.4891 -0.1843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5161 LenP2D= 17982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.04D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00415 0.00528 0.00651 0.00949 0.01650 0.01904 0.02092 0.02107 0.02109 0.02114 0.02123 0.02146 0.02160 0.02251 0.03385 0.04133 0.04826 0.05081 0.05462 0.06120 0.06668 0.06976 0.07222 0.07624 0.08043 0.08716 0.10404 0.13877 0.15302 0.15634 0.15894 0.15906 0.15985 0.16011 0.16021 0.16093 0.20221 0.21728 0.21971 0.22243 0.23236 0.24035 0.24604 0.24920 0.25564 0.27728 0.28775 0.31931 0.32455 0.32638 0.32706 0.32923 0.33307 0.33383 0.33441 0.33662 0.34904 0.34948 0.35021 0.35127 0.35475 0.37057 0.37913 0.40994 0.42148 0.42483 0.43799 0.46068 0.48105 0.49337 0.78245 RFO step: Lambda=-1.79046582D-08. 1 2 0.00113825 0.00000062 0.00000035 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.38700 2.78638 2.62399 2.76065 2.92994 2.94437 2.89772 2.08669 2.94050 2.08617 2.08200 2.09768 2.09037 2.68411 2.67874 2.09117 2.09313 2.08397 2.66634 2.07098 2.67314 2.07073 2.67397 2.07088 2.66941 2.07146 2.07073 1.98875 2.14438 2.14625 1.79824 2.04413 1.94410 1.90972 1.86996 1.88899 1.83296 1.90581 1.98120 1.90199 1.96168 1.87880 1.79772 1.93081 1.93055 1.96204 1.96015 1.88262 2.19318 2.20986 1.87997 2.06643 2.14827 2.06814 1.93921 1.94190 1.88001 1.89563 1.90537 1.90113 2.10941 2.07790 2.09568 2.10730 2.10084 2.07503 2.09813 2.08991 2.09515 2.09947 2.08928 2.09443 2.08385 2.10009 2.09924 0.28629 -1.81400 2.38423 -2.94654 1.23636 -0.84860 3.12193 -0.00069 0.07168 -3.05094 1.07392 -1.04059 -3.12312 -2.16709 2.00159 -0.08094 0.44818 -1.58929 2.59772 -1.64848 2.59724 0.50106 2.44751 0.41004 -1.68614 2.87449 -0.28630 -1.22196 1.90043 0.82218 -2.33861 -2.96234 0.20786 1.28420 -1.82879 -0.74791 2.42228 -0.44889 1.62982 -2.52636 1.59120 -2.61328 -0.48627 -2.61090 -0.53219 1.59481 -3.12469 -0.00445 -0.01036 3.10988 3.12484 -0.02305 0.01188 -3.13601 0.00188 -3.14099 -3.11814 0.02217 -0.00494 3.13656 -3.14033 0.00117 0.00526 -3.13805 -3.13505 0.00482 -0.00375 3.13956 3.13793 -0.00194 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00001 -0.00008 0.00012 0.00007 -0.00015 0.00004 -0.00001 -0.00009 -0.00002 0.00009 -0.00003 0.00005 0.00000 -0.00007 -0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00019 0.00016 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00037 0.00037 0.00037 0.00018 0.00018 0.00018 -0.00017 -0.00001 0.00002 0.00018 0.00016 0.00016 0.00017 -0.00006 -0.00005 -0.00005 0.00057 0.00066 0.00061 0.00075 0.00085 0.00080 0.00060 0.00070 0.00065 -0.00019 -0.00036 -0.00018 -0.00034 -0.00025 -0.00041 -0.00165 -0.00145 -0.00151 -0.00131 -0.00147 -0.00127 -0.00058 -0.00064 -0.00058 -0.00066 -0.00073 -0.00067 -0.00065 -0.00072 -0.00065 0.00005 0.00006 -0.00014 -0.00013 -0.00006 -0.00007 0.00014 0.00013 0.00002 0.00008 0.00001 0.00007 -0.00002 -0.00007 -0.00001 -0.00006 0.00011 0.00004 0.00005 -0.00002 -0.00011 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00011 0.00005 0.00010 -0.00004 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00003 0.00000 0.00005 0.00003 0.00006 0.00008 0.00006 0.00009 0.00053 0.00053 0.00052 0.00053 0.00053 0.00052 0.00012 0.00013 0.00014 0.00029 0.00029 0.00030 0.00018 0.00019 0.00020 -0.00010 -0.00013 -0.00020 -0.00023 -0.00011 -0.00014 -0.00007 -0.00017 0.00004 -0.00006 -0.00002 -0.00012 -0.00008 -0.00009 -0.00011 -0.00011 -0.00012 -0.00014 -0.00007 -0.00007 -0.00009 0.00000 -0.00011 0.00009 -0.00001 0.00006 0.00001 -0.00004 -0.00009 -0.00003 -0.00010 0.00008 0.00001 -0.00007 -0.00002 -0.00003 0.00003 -0.00009 0.00001 -0.00002 0.00008 0.00014 0.00004 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00003 0.00003 -0.00008 0.00009 0.00006 -0.00027 0.00009 0.00009 -0.00013 -0.00004 0.00008 -0.00002 0.00009 0.00001 -0.00006 -0.00003 0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00020 0.00018 0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00037 0.00043 0.00040 0.00018 0.00023 0.00021 -0.00012 0.00007 0.00008 0.00027 0.00069 0.00070 0.00069 0.00047 0.00048 0.00047 0.00069 0.00080 0.00076 0.00104 0.00114 0.00110 0.00078 0.00089 0.00084 -0.00030 -0.00049 -0.00038 -0.00057 -0.00036 -0.00055 -0.00172 -0.00162 -0.00147 -0.00137 -0.00148 -0.00138 -0.00066 -0.00073 -0.00068 -0.00078 -0.00085 -0.00080 -0.00072 -0.00079 -0.00074 0.00004 -0.00005 -0.00005 -0.00015 0.00000 -0.00006 0.00010 0.00004 -0.00001 -0.00002 0.00009 0.00008 -0.00009 -0.00009 -0.00003 -0.00003 0.00002 0.00005 0.00003 0.00006 0.00003 0.00000 0.00003 0.00000 2.38701 2.78639 2.62398 2.76065 2.92988 2.94438 2.89772 2.08669 2.94047 2.08617 2.08201 2.09767 2.09038 2.68413 2.67873 2.09117 2.09313 2.08397 2.66632 2.07097 2.67316 2.07072 2.67398 2.07088 2.66940 2.07146 2.07073 1.98867 2.14441 2.14627 1.79816 2.04422 1.94416 1.90945 1.87005 1.88908 1.83283 1.90577 1.98127 1.90198 1.96177 1.87881 1.79766 1.93078 1.93058 1.96203 1.96019 1.88264 2.19322 2.20987 1.87992 2.06623 2.14844 2.06817 1.93925 1.94187 1.88001 1.89562 1.90536 1.90115 2.10940 2.07787 2.09571 2.10727 2.10088 2.07502 2.09812 2.08991 2.09516 2.09948 2.08928 2.09442 2.08387 2.10009 2.09923 0.28666 -1.81357 2.38463 -2.94636 1.23659 -0.84839 3.12181 -0.00062 0.07176 -3.05068 1.07461 -1.03989 -3.12243 -2.16661 2.00207 -0.08047 0.44887 -1.58849 2.59847 -1.64744 2.59838 0.50216 2.44829 0.41093 -1.68529 2.87420 -0.28679 -1.22234 1.89986 0.82182 -2.33916 -2.96405 0.20624 1.28274 -1.83015 -0.74940 2.42090 -0.44954 1.62909 -2.52704 1.59042 -2.61413 -0.48708 -2.61162 -0.53298 1.59407 -3.12464 -0.00450 -0.01041 3.10973 3.12483 -0.02311 0.01198 -3.13597 0.00187 -3.14101 -3.11806 0.02225 -0.00503 3.13647 -3.14036 0.00114 0.00528 -3.13800 -3.13502 0.00488 -0.00372 3.13956 3.13796 -0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.004352 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.714055e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 5 6 8 4 6 7 14 5 15 16 17 18 9 10 19 20 21 11 22 12 23 13 24 13 25 26 1.2631 1.4745 1.3886 1.4609 1.5505 1.5581 1.5334 1.1042 1.556 1.104 1.1017 1.11 1.1062 1.4204 1.4175 1.1066 1.1076 1.1028 1.411 1.0959 1.4146 1.0958 1.415 1.0959 1.4126 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 4 6 6 7 3 3 3 5 5 15 2 2 2 4 4 17 1 1 2 3 3 9 2 2 2 19 19 20 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 6 7 14 7 14 14 5 15 16 15 16 16 4 17 18 17 18 18 2 3 3 9 10 10 19 20 21 20 21 21 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 113.947 122.8638 122.9708 103.0317 117.1202 111.3888 109.4189 107.1407 108.2312 105.0211 109.1948 113.5142 108.9763 112.3961 107.6471 103.0016 110.6271 110.6123 112.4164 112.3083 107.8662 125.6601 126.6157 107.7142 118.3978 123.0867 118.4959 111.1087 111.2627 107.7166 108.6115 109.1699 108.9266 120.8603 119.0548 120.0736 120.7392 120.3696 118.8903 120.2139 119.7428 120.0433 120.291 119.7069 120.0022 119.3961 120.3261 120.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 5 5 8 8 5 5 5 6 6 6 6 6 6 7 7 7 14 14 14 4 4 7 7 14 14 4 4 6 6 14 14 3 3 3 15 15 15 16 16 16 3 3 10 10 3 3 9 9 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 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 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 17 18 4 17 18 1 3 1 3 19 20 21 19 20 21 5 15 16 5 15 16 5 15 16 1 2 1 2 1 2 9 10 9 10 9 10 2 17 18 2 17 18 2 17 18 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 16.4029 -103.9344 136.6061 -168.8243 70.8383 -48.6212 178.8734 -0.0397 4.107 -174.8061 61.531 -59.6214 -178.9417 -124.1649 114.6827 -4.6375 25.6789 -91.0596 148.8382 -94.4509 148.8106 28.7085 140.2321 23.4936 -96.6085 164.6963 -16.404 -70.013 108.8867 47.1077 -133.9926 -169.7295 11.9094 73.5794 -104.7817 -42.8522 138.7867 -25.7193 93.3819 -144.7496 91.1688 -149.7299 -27.8615 -149.5936 -30.4924 91.3761 -179.0313 -0.2548 -0.5937 178.1828 179.04 -1.3207 0.6804 -179.6803 0.1077 -179.9656 -178.6565 1.2702 -0.2832 179.7118 -179.9278 0.0673 0.3016 -179.7971 -179.6249 0.2764 -0.2148 179.8838 179.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:8,13,11,12,9,10,4,5,7,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,13.1/rA:26O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305321 0.000000 2.476994 2.376721 0.000000 3.645268 2.399800 1.548569 0.000000 3.573119 1.484521 2.486042 1.545647 0.000000 1.213306 1.395020 1.539641 2.461288 2.419289 0.000000 3.117320 3.432382 1.506777 2.537244 3.539803 2.515627 0.000000 2.915655 1.469397 3.803607 3.807916 2.570411 2.535866 4.778129 0.000000 4.009775 4.722168 2.517289 3.573992 4.801522 3.644542 1.402347 6.069756 0.000000 3.583462 3.620479 2.527973 3.149566 3.743680 3.030180 1.404019 4.773415 2.426453 0.000000 5.050754 5.835223 3.803354 4.744021 5.912431 4.798388 2.425305 7.120301 1.398205 2.796592 0.000000 4.718605 4.987029 3.809520 4.433459 5.092499 4.349960 2.425935 6.054899 2.797764 1.396454 2.419860 0.000000 5.351778 5.947925 4.310291 5.096419 6.036055 5.087225 2.803597 7.117688 2.424537 2.423599 1.397830 1.399127 0.000000 2.787921 3.116059 1.117913 2.197812 3.249512 2.152851 2.164421 4.452120 2.600714 3.445309 3.995976 4.588218 4.809787 0.000000 4.290894 3.130824 2.193322 1.103002 2.197484 3.177482 3.297082 4.446415 4.046336 4.129618 5.287358 5.350735 5.840318 2.316624 0.000000 4.421514 3.200186 2.204098 1.104583 2.198768 3.270002 2.549046 4.563751 3.503062 2.877670 4.444601 3.971889 4.639912 2.932047 1.765151 0.000000 4.252483 2.138452 3.215515 2.211984 1.109930 3.153565 3.908601 2.913585 5.230921 3.725945 6.160281 4.949802 6.046230 4.135240 2.976894 2.356557 0.000000 4.253722 2.145814 3.284057 2.212307 1.109135 3.179198 4.506945 2.833193 5.678093 4.833007 6.861460 6.181438 7.078512 3.794447 2.354891 2.920603 1.790148 0.000000 3.629978 2.135130 4.376969 4.188683 2.884511 3.231005 5.549103 1.102479 6.792200 5.698518 7.938491 7.026672 8.043402 4.854981 4.591033 5.037568 3.347319 2.706589 0.000000 3.703280 2.127988 4.423298 4.253892 2.884865 3.278426 5.187866 1.102453 6.552069 4.891222 7.473029 6.072534 7.271511 5.231591 5.003623 4.800437 2.795286 3.213539 1.794880 0.000000 2.512418 2.114266 4.119714 4.497238 3.484820 2.632143 4.978427 1.109209 6.178073 4.987735 7.179810 6.186508 7.187248 4.670927 5.155365 5.283546 3.881406 3.831921 1.789465 1.790181 0.000000 4.231725 5.059022 2.725552 3.795951 5.124590 3.918282 2.166060 6.419554 1.088240 3.415900 2.155463 3.885944 3.407566 2.339247 3.991485 3.902080 5.728165 5.853897 7.013673 7.042155 6.511543 0.000000 3.477196 3.029126 2.735279 3.046924 3.180625 2.828691 2.163748 4.015162 3.413595 1.089122 3.885672 2.158551 3.410367 3.808937 4.133502 2.844873 2.962322 4.287868 4.978877 3.962771 4.321154 4.317121 0.000000 5.886067 6.813456 4.672785 5.625262 6.880704 5.712138 3.410698 8.110405 2.156821 3.885436 1.088852 3.407278 2.158920 4.667502 6.036663 5.335519 7.180440 7.781433 8.895203 8.514171 8.132420 2.477480 4.974501 0.000000 5.373090 5.485743 4.682430 5.155914 5.594412 5.033003 3.411943 6.387683 3.886544 2.156146 3.406720 1.088796 2.159576 5.553477 6.136552 4.626004 5.257028 6.691905 7.405962 6.223674 6.519870 4.974702 2.483668 4.306904 0.000000 6.340880 6.983137 5.398174 6.147651 7.067293 6.139565 3.891481 8.104749 3.410304 3.408988 2.159529 2.160225 1.087886 5.875900 6.882502 5.621770 7.003789 8.118180 9.059755 8.196070 8.142769 4.304734 4.308088 2.487933 2.487757 0.000000 1.7273257 0.4836086 0.4751428 -9.91408 -9.91015 -9.90781 -9.90022 -9.89939 -9.89836 -9.89808 -9.89754 -0.96363 -0.86006 -0.78487 -0.73687 -0.68386 -0.67596 -0.64440 -0.62799 -0.56173 -0.54728 -0.52619 -0.48637 -0.46786 -0.44515 -0.43305 -0.41030 -0.40630 -0.39127 -0.38602 -0.37387 -0.36951 -0.36483 -0.34627 -0.33591 -0.33425 -0.32868 -0.31568 -0.30781 -0.29435 -0.28456 -0.22543 -0.22162 -0.19986 -0.19589 -0.03458 -0.03144 -0.00186 0.06382 0.08096 0.08730 0.09845 0.09949 0.10504 0.11398 0.13521 0.13865 0.14378 0.14715 0.15222 0.15640 0.17000 0.17065 0.17642 0.20098 0.20615 0.21785 0.22148 0.23067 0.23377 0.24673 0.25570 0.26368 0.27387 0.28398 0.28899 0.30384 0.30778 0.32271 0.33516 0.34287 0.35045 0.36041 0.36513 0.37176 0.37817 0.38821 0.39543 0.40382 0.40903 0.42160 0.42414 0.43639 0.44011 0.46246 0.47568 0.48649 0.49288 0.49851 0.51823 0.53788 0.55966 0.58813 0.60244 0.62741 0.64757 0.66197 0.67662 0.70383 0.72318 0.73367 0.76637 0.80311 0.83464 0.87026 0.89001 0.91315 0.91881 0.92345 0.92833 0.95497 0.98439 0.99730 1.00492 1.03058 1.05238 1.06150 1.08410 1.10287 1.12849 1.14278 1.16452 1.18222 1.19507 1.27432 1.32189 1.36375 1.39140 1.47337 1.52620 1.72484 22.30636 22.47690 22.53114 22.55149 22.56072 22.57175 22.63213 22.66858 22.69465 22.71210 22.80052 31.49125 41.58066 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.97066 0.82593 1.22635 1.10377 1.08913 0.41877 0.30435 0.27703 1.15923 0.83110 0.82531 0.66692 1.01442 1.03217 1.02372 0.18021 0.22342 0.18556 1.17424 0.81397 0.71982 0.66788 0.88448 0.87871 0.89581 0.06759 0.13815 0.15064 1.17426 0.81420 0.72408 0.63325 0.88149 0.90699 0.88364 0.13765 0.18487 0.14246 1.17434 0.81429 0.73424 0.61734 0.91980 0.83413 0.87278 0.15387 0.11818 0.13248 1.17451 0.81397 0.78993 0.23356 0.83789 0.84575 0.82245 0.11357 0.12445 0.09970 1.17438 0.81392 0.75931 0.36317 0.90089 0.84654 0.84933 -0.15248 -0.04849 -0.05327 1.17423 0.81444 0.73257 0.69375 0.83511 0.89143 0.96729 0.12476 0.16986 0.21613 1.17436 0.81402 0.75298 0.54259 0.92214 0.85310 0.85513 0.08903 0.24151 0.22116 1.17433 0.81400 0.75127 0.53710 0.93606 0.84770 0.85363 0.11847 0.14903 0.18832 1.17439 0.81412 0.75638 0.50872 0.93345 0.84008 0.84751 0.09696 0.11322 0.13488 1.17438 0.81411 0.75574 0.51451 0.92022 0.85025 0.85183 -0.03244 0.20072 0.18664 1.17438 0.81415 0.75504 0.52123 0.93639 0.84278 0.84356 0.12396 0.13530 0.10622 0.50920 0.24284 0.51599 0.24482 0.51304 0.23634 0.51534 0.26079 0.51506 0.25840 0.51251 0.26032 0.51269 0.26142 0.50177 0.23026 0.52026 0.24324 0.51984 0.24431 0.51979 0.25149 0.51975 0.25360 0.51964 0.24860 -1.0721 2.1832 3.2392 4.0507 -65.0069 -75.1701 -80.0236 -2.3793 -6.5254 -7.6296 8.3933 -1.7699 -6.6234 -2.3793 -6.5254 -7.6296 2.1241 -0.2956 1.1638 -1.7913 -9.5334 1.9400 8.6432 6.1911 1.2244 -5.3089 -2257.5125 -498.8886 -474.0774 -5.8230 9.7314 -9.9845 -14.8294 25.1654 -25.4075 -487.1908 -504.4708 -153.3386 -33.5036 13.6932 -8.7897 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 0 162.12379999999996 AuxInfo=1/0/N:8,13,11,12,9,10,4,5,7,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,13.1/rA:26O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359797 0.000000 2.524070 2.381661 0.000000 3.653143 2.372292 1.550458 0.000000 3.612713 1.474488 2.464908 1.556048 0.000000 1.263147 1.388554 1.558095 2.433318 2.400885 0.000000 3.174399 3.358797 1.533408 2.631132 3.387753 2.523427 0.000000 2.927860 1.460874 3.793588 3.782201 2.577988 2.504017 4.635774 0.000000 3.295064 4.311232 2.537808 3.919195 4.660706 3.180982 1.420371 5.429757 0.000000 4.326930 3.934415 2.594987 3.031826 3.570154 3.527405 1.417530 5.130107 2.438858 0.000000 4.494795 5.473128 3.848374 5.088909 5.751591 4.454248 2.462572 6.493476 1.410965 2.820659 0.000000 5.301020 5.184131 3.888305 4.443251 4.911494 4.710675 2.461751 6.247927 2.818436 1.414566 2.441284 0.000000 5.377748 5.847796 4.384033 5.306930 5.862399 5.095617 2.851614 6.859737 2.449995 2.451971 1.415004 1.412591 0.000000 2.763777 3.181128 1.104231 2.207263 3.353226 2.158960 2.151773 4.526253 2.695294 3.379569 4.067412 4.551895 4.831756 0.000000 4.034859 2.874547 2.179023 1.103955 2.181096 2.928965 3.494142 4.175568 4.636416 4.052356 5.893809 5.448115 6.238418 2.354223 0.000000 4.583697 3.309207 2.231778 1.101746 2.222949 3.381028 2.774104 4.678584 4.132446 2.728381 5.105441 4.054171 5.079828 2.835850 1.780448 0.000000 4.191383 2.135301 3.024369 2.229534 1.110043 3.037334 3.475423 2.968932 4.787977 3.236170 5.664006 4.431629 5.523747 4.052098 3.075884 2.458651 0.000000 4.376075 2.132168 3.383283 2.225234 1.106178 3.238014 4.446990 2.820605 5.718621 4.604037 6.842404 5.944400 6.945159 4.107850 2.387462 2.806149 1.791439 0.000000 3.712941 2.126761 4.436815 4.151101 2.907537 3.257619 5.478969 1.106599 6.345395 5.974027 7.480548 7.171171 7.852957 5.062604 4.301857 5.065037 3.440766 2.715925 0.000000 3.656087 2.129464 4.359355 4.274411 2.897624 3.206546 4.922469 1.107637 5.751083 5.145540 6.640204 6.125698 6.813388 5.240223 4.844370 4.998910 2.867273 3.173068 1.798274 0.000000 2.460999 2.081058 4.066401 4.420410 3.461408 2.556262 4.837988 1.102790 5.359801 5.525716 6.407764 6.550320 6.947494 4.653969 4.780202 5.380730 3.891101 3.813729 1.800599 1.798723 0.000000 2.887490 4.420231 2.710211 4.235837 5.000260 3.103722 2.174947 5.465510 1.095914 3.430249 2.177518 3.914147 3.442969 2.519428 4.756270 4.652313 5.329173 5.990478 6.326271 5.951393 5.225089 0.000000 4.753966 3.779877 2.829169 2.666635 3.041690 3.742000 2.186495 4.960772 3.439554 1.095783 3.916278 2.167835 3.435919 3.724250 3.709154 2.140605 2.537213 3.959275 5.683078 4.903219 5.559608 4.345479 0.000000 4.999430 6.308903 4.711473 6.053067 6.724695 5.190586 3.451351 7.247523 2.173917 3.916493 1.095862 3.436455 2.180786 4.772820 6.789309 6.129568 6.688036 7.810460 8.247735 7.426235 7.024489 2.503895 5.012131 0.000000 6.250178 5.859297 4.769580 5.067858 5.411299 5.579819 3.450481 6.853934 3.914588 2.177022 3.436856 1.096169 2.178427 5.496413 6.090368 4.519556 4.753022 6.369450 7.744370 6.593903 7.256256 5.010273 2.487208 4.345807 0.000000 6.364420 6.880697 5.479733 6.375508 6.891772 6.150974 3.947393 7.825178 3.444013 3.445852 2.183753 2.181063 1.095785 5.904133 7.314290 6.089200 6.475290 7.968908 8.842194 7.701121 7.885403 4.349777 4.339012 2.516942 2.513201 0.000000 1.5344751 0.5276336 0.4683592 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5180 LenP2D= 18016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.965143680524 -555.937189407609 0.027954272915 -556.131311834982 -0.194122427373 -556.125188053952 0.006123781030 -556.191492230387 -0.066304176435 -556.211868562264 -0.020376331877 -556.212702681741 -0.000834119477 -556.212749330509 -0.000046648768 -556.212751576019 -0.000002245510 -556.212743606621 0.000007969398 -556.212743837702 -0.000000231081 -556.212743830870 0.000000006831 -556.212744107004 -0.000000276134 -556.212744119470 -0.000000012466 -556.212744119785 -0.000000000315 -556.212744119876 -0.000000000091 -556.212744119882 -0.000000000005 -556.212744120 17 5.538424869851e+02 -2.832438520079e+03 9.535751507675e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.21786189e-01 8.58945100e-01 1.27439852e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004863838 -0.044048102 -0.056170183 -0.006086943 0.008230481 0.010437639 -0.002653587 0.008275802 -0.005733095 0.002196344 0.009414407 0.004241296 -0.006031030 -0.008343688 0.000207915 -0.012176475 0.036154857 0.048026508 -0.004861140 0.004775744 -0.008501218 0.007060791 -0.002511898 -0.005668019 0.000830321 0.001803346 -0.002373879 -0.003051524 -0.001588854 0.002942495 0.008502076 0.004008640 -0.005396856 0.000224197 -0.006825242 0.007529978 0.009532411 -0.003432315 0.001658429 0.002000712 -0.006476970 0.005345987 -0.001642449 -0.000229533 -0.000332039 -0.000814488 -0.001226611 -0.001532505 -0.001171226 0.000336790 -0.000467975 -0.000273074 -0.001598952 -0.000309848 -0.002251333 0.002523499 0.000605347 -0.000518928 -0.000642868 0.002867455 0.002694206 0.004009054 0.001856643 -0.002100740 0.003670169 -0.003636031 -0.004293659 -0.002313251 0.002539184 0.004082109 0.001571396 -0.002387224 0.000941141 -0.003618556 0.003375319 0.004998449 -0.001917346 0.000874677 0.056170183 0.011468273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -556.220210831107 -556.220363316078 -0.000152484971 -556.220362629160 0.000000686917 -556.220363801543 -0.000001172383 -556.220342591187 0.000021210356 -556.220342642144 -0.000000050957 -556.220342757303 -0.000000115159 -556.220342891112 -0.000000133810 -556.220342917616 -0.000000026504 -556.220342918243 -0.000000000627 -556.220342918260 -0.000000000017 -556.220342918266 -0.000000000006 -556.220342918 12 5.533792459626e+02 -2.826686372248e+03 9.509619373005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -18.726897 -14.031155 -9.990478 -9.945141 -9.926854 -9.919063 -9.916069 -9.913384 -9.904326 -9.903974 -9.902227 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147 148 149 150 151 152 153 154 155 156 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 -18.72690 -14.03115 -9.99048 -9.94514 -9.92685 -9.91906 -9.91607 -9.91338 -9.90433 -9.90397 -9.90223 -9.90181 -9.89749 -0.94111 -0.86478 -0.77702 -0.73637 -0.68290 -0.67038 -0.64635 -0.62972 -0.56736 -0.54052 -0.52061 -0.48805 -0.46868 -0.44477 -0.43741 -0.40884 -0.40005 -0.39667 -0.38735 -0.37253 -0.36744 -0.36662 -0.33953 -0.33869 -0.33101 -0.32448 -0.31511 -0.30989 -0.29298 -0.28515 -0.22365 -0.21961 -0.20331 -0.19384 -0.03874 -0.03414 -0.00809 0.06924 0.07170 0.08354 0.09301 0.10320 0.11259 0.11311 0.13363 0.13838 0.14024 0.14606 0.15217 0.16615 0.17318 0.17557 0.17649 0.18704 0.19541 0.20592 0.21356 0.21876 0.23583 0.23741 0.24477 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85920 0.97240 0.85410 1.21326 1.12820 1.03895 0.43251 0.38894 0.24369 1.15920 0.83111 0.82508 0.66211 1.03895 1.07450 0.96669 0.19840 0.27279 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0.26428 0.50355 0.22524 0.51375 0.23114 0.51913 0.25664 0.51610 0.25839 0.51653 0.26167 0.51605 0.25657 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.263758 -0.120242 -0.331613 -0.514710 -0.375849 0.187211 0.449846 -0.616751 -0.364445 -0.394865 -0.235737 -0.248002 -0.240849 0.258947 0.241799 0.236647 0.228179 0.228956 0.224534 0.225462 0.271210 0.255106 0.224233 0.225510 0.221800 0.227378 0.00000 -4.88806233e-01 2.90103398e-01 1.48087700e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2424 0.7374 3.7640 4.0318 -66.8814 -75.6053 -79.1870 -2.6841 -7.2000 -1.7503 7.0098 -1.7140 -5.2958 -2.6841 -7.2000 -1.7503 -6.0871 -16.6864 13.1242 -7.8463 -29.5520 1.9996 20.9665 -5.5447 -4.0246 -4.2719 -2180.0242 -407.9049 -674.2854 22.1337 -46.8104 73.3820 -36.0980 -49.9008 -43.1677 -453.1618 -489.2625 -177.1259 -11.3042 -4.4420 13.2132 0 -556.2203429 6.103E-9 6.837E-6 5.2116337,-1.2743525,-3.9372812,-1.9955721,-5.3530328,-1.3013262 C01 [X(C11H13N1O1)] -0.4888062 0.2901034 1.480877 @ 0.000006720 0.000008032 0.000002444 0.000001632 0.000000595 0.000007657 0.000021125 0.000014342 0.000018965 -0.000003406 0.000003590 -0.000009703 0.000012975 -0.000010209 -0.000005036 -0.000003583 -0.000001262 -0.000000863 -0.000010699 0.000002392 0.000015703 0.000001791 0.000001220 0.000001527 -0.000018154 0.000003968 -0.000006737 -0.000002442 -0.000010715 -0.000004356 -0.000003088 -0.000000363 -0.000006498 0.000004335 -0.000008967 -0.000006423 -0.000004600 0.000000446 -0.000008075 -0.000003551 0.000003395 0.000004830 0.000003314 -0.000004349 0.000009072 0.000005355 0.000001895 0.000004751 0.000000178 -0.000006450 -0.000003274 -0.000000090 -0.000002833 0.000009853 -0.000003932 0.000002113 -0.000000947 -0.000002107 0.000005199 0.000001090 -0.000001411 0.000005183 0.000000023 -0.000003409 0.000004708 0.000000418 0.000003779 -0.000007713 -0.000001525 -0.000003326 0.000004524 -0.000006415 0.000004094 -0.000006835 -0.000007858 -0.000001501 -0.000001906 -0.000008626 162.12379999999996 AuxInfo=1/0/N:8,13,11,12,9,10,4,5,7,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,13.1/rA:26O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000179646 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,4,5,7,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,13.1/rA:26O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19261.inp" -scrdir="/scratch/" chk=000179646-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179646 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000039 0.052881 0.019225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.1248331619 156 364 156 47 47 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 26 26 26 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 0 162.12379999999996 AuxInfo=1/0/N:8,13,11,12,9,10,4,5,7,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,13.1/rA:26O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359797 0.000000 2.524070 2.381662 0.000000 3.653143 2.372292 1.550459 0.000000 3.612714 1.474488 2.464908 1.556048 0.000000 1.263147 1.388554 1.558095 2.433319 2.400885 0.000000 3.174399 3.358798 1.533408 2.631133 3.387753 2.523428 0.000000 2.927861 1.460873 3.793589 3.782201 2.577988 2.504018 4.635775 0.000000 3.295063 4.311232 2.537808 3.919195 4.660705 3.180982 1.420370 5.429757 0.000000 4.326930 3.934416 2.594988 3.031827 3.570155 3.527406 1.417531 5.130107 2.438859 0.000000 4.494795 5.473128 3.848374 5.088910 5.751591 4.454248 2.462572 6.493476 1.410965 2.820659 0.000000 5.301019 5.184131 3.888304 4.443251 4.911493 4.710675 2.461750 6.247927 2.818436 1.414565 2.441284 0.000000 5.377748 5.847796 4.384033 5.306930 5.862398 5.095617 2.851614 6.859737 2.449995 2.451970 1.415003 1.412591 0.000000 2.763777 3.181129 1.104230 2.207263 3.353226 2.158961 2.151773 4.526253 2.695293 3.379570 4.067412 4.551894 4.831755 0.000000 4.034859 2.874548 2.179024 1.103954 2.181097 2.928965 3.494142 4.175569 4.636415 4.052356 5.893808 5.448114 6.238417 2.354222 0.000000 4.583697 3.309207 2.231779 1.101745 2.222948 3.381028 2.774105 4.678584 4.132446 2.728382 5.105441 4.054171 5.079828 2.835850 1.780448 0.000000 4.191383 2.135301 3.024368 2.229534 1.110042 3.037333 3.475423 2.968932 4.787976 3.236170 5.664005 4.431629 5.523746 4.052097 3.075883 2.458650 0.000000 4.376074 2.132168 3.383283 2.225233 1.106178 3.238013 4.446990 2.820604 5.718620 4.604037 6.842404 5.944399 6.945158 4.107850 2.387462 2.806148 1.791439 0.000000 3.712941 2.126760 4.436815 4.151101 2.907537 3.257618 5.478969 1.106598 6.345394 5.974027 7.480547 7.171170 7.852957 5.062604 4.301857 5.065036 3.440766 2.715925 0.000000 3.656088 2.129464 4.359355 4.274411 2.897624 3.206545 4.922469 1.107637 5.751083 5.145541 6.640204 6.125698 6.813388 5.240222 4.844370 4.998910 2.867273 3.173068 1.798274 0.000000 2.461000 2.081058 4.066401 4.420411 3.461408 2.556262 4.837989 1.102790 5.359801 5.525717 6.407765 6.550320 6.947494 4.653969 4.780202 5.380730 3.891101 3.813729 1.800599 1.798723 0.000000 2.887490 4.420232 2.710211 4.235838 5.000261 3.103722 2.174948 5.465511 1.095914 3.430250 2.177518 3.914147 3.442969 2.519428 4.756270 4.652314 5.329174 5.990478 6.326271 5.951393 5.225089 0.000000 4.753966 3.779877 2.829169 2.666635 3.041689 3.742000 2.186495 4.960772 3.439554 1.095783 3.916277 2.167835 3.435918 3.724250 3.709153 2.140606 2.537213 3.959274 5.683077 4.903219 5.559608 4.345479 0.000000 4.999430 6.308903 4.711473 6.053068 6.724695 5.190586 3.451351 7.247524 2.173918 3.916493 1.095862 3.436455 2.180786 4.772819 6.789309 6.129568 6.688036 7.810460 8.247735 7.426235 7.024490 2.503895 5.012131 0.000000 6.250178 5.859298 4.769580 5.067859 5.411299 5.579819 3.450481 6.853935 3.914589 2.177022 3.436856 1.096170 2.178427 5.496413 6.090368 4.519556 4.753023 6.369450 7.744370 6.593903 7.256256 5.010274 2.487208 4.345808 0.000000 6.364420 6.880697 5.479733 6.375509 6.891772 6.150974 3.947393 7.825178 3.444013 3.445852 2.183753 2.181063 1.095785 5.904133 7.314289 6.089200 6.475290 7.968908 8.842193 7.701121 7.885403 4.349777 4.339012 2.516942 2.513201 0.000000 C11H13NO 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 0 162.12379999999996 AuxInfo=1/0/N:8,13,11,12,9,10,4,5,7,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,13.1/rA:26O1NCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s2;s7;s7;s9;s10;s11s12;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5344749 0.5276336 0.4683592 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= 5460 NPrTT= 27807 LenC2= 5180 LenP2D= 18016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.980207736430 -555.912871220494 0.067336515936 -556.126253617546 -0.213382397052 -556.154276414219 -0.028022796672 -556.213530189123 -0.059253774905 -556.219675308454 -0.006145119330 -556.220276573871 -0.000601265418 -556.220335565854 -0.000058991983 -556.220339501023 -0.000003935169 -556.220317972099 0.000021528924 -556.220318111606 -0.000000139507 -556.220318078369 0.000000033237 -556.220318188510 -0.000000110141 -556.220318200105 -0.000000011595 -556.220318200399 -0.000000000293 -556.220318200457 -0.000000000058 -556.220318200443 0.000000000013 -556.220318200 17 5.533794150839e+02 -2.826686580361e+03 9.509620139146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 2.22D+02 5.64D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 6.81D+01 2.07D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 3.04D-01 5.77D-02. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 1.08D-04 8.10D-04. 47 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 1.28D-08 1.14D-05. 3 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 1.06D-12 6.92D-08. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 5.05D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.174 9.525 122.232 -8.470 10.580 88.407 240.469 26.748 259.392 -26.848 38.512 151.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140.900S Sat Oct 7 12:20:45 2017 -18.72690 -14.03117 -9.99049 -9.94514 -9.92685 -9.91907 -9.91606 -9.91338 -9.90432 -9.90396 -9.90222 -9.90180 -9.89748 -0.94112 -0.86478 -0.77702 -0.73637 -0.68290 -0.67038 -0.64635 -0.62972 -0.56735 -0.54052 -0.52061 -0.48805 -0.46868 -0.44477 -0.43741 -0.40884 -0.40005 -0.39667 -0.38735 -0.37253 -0.36744 -0.36662 -0.33953 -0.33869 -0.33101 -0.32448 -0.31511 -0.30989 -0.29297 -0.28514 -0.22364 -0.21961 -0.20332 -0.19385 -0.03873 -0.03414 -0.00809 0.06924 0.07170 0.08353 0.09301 0.10322 0.11260 0.11312 0.13364 0.13838 0.14025 0.14607 0.15219 0.16615 0.17317 0.17560 0.17648 0.18703 0.19541 0.20594 0.21355 0.21879 0.23584 0.23742 0.24477 0.25029 0.27258 0.28020 0.28991 0.30470 0.30991 0.32172 0.32657 0.33839 0.34593 0.35581 0.36046 0.37438 0.38236 0.38453 0.39376 0.40171 0.40864 0.41641 0.42294 0.42665 0.44543 0.45516 0.46608 0.47974 0.49285 0.50893 0.52459 0.53418 0.54556 0.56187 0.59311 0.61768 0.63373 0.64110 0.66401 0.69505 0.71971 0.74773 0.80472 0.80852 0.83383 0.85817 0.87224 0.89816 0.91120 0.92429 0.95128 0.95620 0.98137 1.00576 1.02037 1.03652 1.04977 1.06840 1.08527 1.10039 1.12575 1.15382 1.16703 1.18114 1.19220 1.28340 1.30106 1.34923 1.38817 1.46088 1.50130 1.70150 22.30655 22.46863 22.51991 22.55752 22.56191 22.56963 22.62148 22.65575 22.68687 22.69332 22.78459 31.48906 41.57228 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.263754 -0.120222 -0.331759 -0.514717 -0.375764 0.187195 0.450080 -0.616654 -0.364519 -0.394953 -0.235776 -0.247955 -0.240866 0.258980 0.241793 0.236655 0.228154 0.228916 0.224509 0.225439 0.271197 0.255079 0.224246 0.225516 0.221794 0.227385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.263754 -0.120222 -0.072779 -0.036270 0.081306 0.187195 0.450080 0.104491 -0.109440 -0.170707 -0.010260 -0.026160 -0.013481 0.00000 -4.71370897e-01 -1.51171032e+00 -9.12512156e-02 1.50174221e+02 9.52506441e+00 1.22232323e+02 -8.46996156e+00 1.05797546e+01 8.84070067e+01 -13.2895 -12.1535 -9.3994 0.0003 0.0004 0.0006 17.5366 58.2692 92.7848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1457 58.0987 92.7701 143.5756 152.7606 211.6946 236.5291 253.8503 291.1298 350.2200 403.2594 439.1569 494.7210 518.3741 614.4211 622.0545 656.1588 680.6058 701.6361 742.2176 750.4258 821.4404 846.5786 887.3475 911.2750 935.9705 969.7819 971.2563 989.6715 993.1825 1026.4024 1046.7529 1055.0950 1089.7616 1101.1247 1117.2721 1168.0979 1172.9479 1182.2695 1193.9755 1214.8761 1228.9086 1264.2941 1273.2335 1293.1441 1320.5561 1340.4311 1383.1688 1394.2847 1423.3256 1437.5814 1477.1902 1478.2236 1482.4011 1486.9687 1501.6579 1591.3694 1611.7762 1642.7527 2956.9182 2965.2196 3017.1326 3028.6443 3040.2463 3040.8264 3091.8708 3097.4892 3120.0375 3128.0416 3139.7974 3148.3141 3163.5175 3.8303 3.8337 4.4497 1.4567 1.8144 3.1778 4.0816 2.9076 3.0275 3.7122 2.8074 4.3201 3.3901 3.9446 6.2613 4.7648 4.8528 5.3291 1.7197 2.0344 2.5606 3.2534 1.2524 1.8309 1.5567 2.3893 2.7758 1.3967 3.9428 1.4941 2.3626 1.9400 1.9766 1.6798 1.8537 1.2867 1.7033 1.0523 1.2411 1.1199 1.5252 1.6710 3.5507 1.5861 1.8247 1.3763 1.3234 6.7750 2.2378 1.2291 2.1691 1.0554 1.1201 1.4939 1.3657 1.1437 5.9852 6.0215 8.9122 1.0603 1.0386 1.0822 1.0854 1.0976 1.0823 1.1029 1.0982 1.0843 1.0871 1.0920 1.0964 1.1016 0.0005 0.0076 0.0226 0.0177 0.0249 0.0839 0.1345 0.1104 0.1512 0.2683 0.2690 0.4909 0.4889 0.6245 1.3927 1.0863 1.2310 1.4544 0.4988 0.6603 0.8496 1.2934 0.5289 0.8494 0.7616 1.2333 1.5381 0.7763 2.2753 0.8683 1.4665 1.2524 1.2965 1.1754 1.3242 0.9464 1.3693 0.8530 1.0221 0.9406 1.3263 1.4868 3.3439 1.5149 1.7977 1.4140 1.4009 7.6368 2.5631 1.4671 2.6411 1.3569 1.4420 1.9341 1.7791 1.5195 8.9304 9.2164 14.1704 5.4619 5.3804 5.8040 5.8658 5.9775 5.8965 6.2122 6.2082 6.2191 6.2673 6.3427 6.4027 6.4955 1.2369 1.8217 4.1466 1.3073 1.0076 1.6521 4.7394 1.5031 9.4253 3.3213 0.0449 0.8154 20.4942 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