Gaussian 09 GINC-KIMIK2029 CBGUSER 000093818 EM64L-G09RevD.01 29-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 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,22,23,11,12,15,16,9,10,17,18,20,8,13,7,14,19,21,5,6,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:45OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;;s6;s13;s13;s14s15;s14s16;s1s3s8;s5s6;s2s4s13;s1;s2;s22;s23;s9;s10;s11;s12;s5;s15;s16;s17;s18;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18151.inp" -scrdir="/scratch/" chk=000093818.chk nprocshared=4 mem=7GB #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 000093818 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 16 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 0 0 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 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 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 R45 R46 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 18 20 22 22 22 23 23 23 24 24 24 25 25 25 19 22 21 23 19 21 7 20 30 14 20 9 10 11 12 19 11 26 12 27 28 29 15 16 21 17 18 17 31 18 32 33 34 35 24 36 37 25 38 39 40 41 42 43 44 45 1.3683 1.4317 1.3682 1.4316 1.238 1.2381 1.4104 1.3762 1.0169 1.3985 1.2962 1.3948 1.3948 1.395 1.3948 1.4545 1.3949 1.087 1.3949 1.0813 1.0864 1.0869 1.3949 1.3948 1.4544 1.3948 1.3949 1.3949 1.0863 1.3949 1.0869 1.087 1.0869 1.1067 1.5138 1.0956 1.0955 1.5139 1.0955 1.0956 1.095 1.095 1.0935 1.095 1.0949 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 21 7 7 20 14 5 5 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 15 15 16 6 6 17 13 13 17 13 13 18 14 14 15 14 14 16 1 1 3 5 5 6 2 2 4 1 1 1 24 24 36 2 2 2 25 25 38 22 22 22 40 40 41 23 23 23 43 43 44 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 20 30 30 20 9 10 10 12 19 19 11 26 26 12 27 27 9 28 28 10 29 29 16 21 21 17 18 18 17 31 31 18 32 32 15 33 33 16 34 34 3 8 8 6 35 35 4 13 13 24 36 37 36 37 37 25 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.8602 116.8693 129.2626 113.6854 117.052 116.4844 119.9819 120.0143 120.0037 120.0029 119.9971 120.0 119.9941 120.7579 119.248 120.0061 123.8191 116.1748 119.9984 122.5581 117.4435 119.9948 121.1267 118.8785 120.0002 120.0146 119.9851 119.9776 120.0161 120.0063 119.9987 122.5557 117.4456 119.9996 121.1851 118.8153 119.9977 120.5234 119.4789 119.9975 120.5375 119.465 123.9924 111.5715 124.4361 131.3401 109.1568 119.5032 123.984 111.5766 124.4394 109.0078 109.3761 109.3788 109.837 109.8343 109.3913 109.0108 109.3807 109.3741 109.8345 109.8324 109.3928 110.5954 110.5917 110.9628 106.8621 108.8606 108.8545 110.5962 110.5869 110.96 106.8669 108.8517 108.8657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 19 19 19 23 23 21 21 21 20 20 30 30 7 7 30 30 20 20 14 14 5 5 10 10 5 5 9 9 12 12 19 19 11 11 19 19 11 11 12 12 7 7 26 26 7 7 27 27 16 16 21 21 15 15 21 21 15 15 16 16 6 6 18 18 6 6 17 17 13 13 31 31 13 13 32 32 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 22 22 22 21 21 23 23 23 7 7 7 7 20 20 20 20 14 14 20 20 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 8 24 36 37 4 13 25 38 39 9 10 9 10 6 35 6 35 17 18 5 35 11 26 11 26 12 27 12 27 9 28 9 28 10 29 10 29 1 3 1 3 8 28 8 28 8 29 8 29 17 31 17 31 18 32 18 32 2 4 2 4 15 33 15 33 16 34 16 34 14 33 14 33 14 34 14 34 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 0.0052 -179.9443 -179.9989 -59.892 59.8959 -0.0053 -179.9397 -179.9997 59.8919 -59.8979 -179.9002 0.0318 0.1511 -179.9169 0.067 -179.9988 -179.9857 -0.0515 -90.059 90.0015 179.906 -0.0226 179.9332 -0.0466 0.0011 -179.9787 -179.9268 0.0769 0.0053 -179.9911 0.0023 179.9795 -179.9396 0.0376 0.0041 -179.9883 179.946 -0.0464 -0.1116 179.9393 179.9465 -0.0027 -0.0049 -179.9833 179.9752 -0.0031 -0.0079 179.9847 179.9887 -0.0187 0.0027 179.9815 -179.8908 0.0881 0.0017 -179.9945 179.8952 -0.1011 -0.1653 179.9007 179.9412 0.0072 -179.942 0.0037 -0.0025 179.9431 179.9464 -0.0053 0.0069 -179.9447 -0.0023 -179.9485 -179.9822 0.0716 -0.0065 179.9457 179.9898 -0.058 59.0876 -59.0901 -179.9962 -60.7345 -178.9122 60.1817 178.9113 60.7336 -60.1725 59.0885 -59.0927 179.9922 178.9165 60.7354 -60.1798 -60.7302 -178.9114 60.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 12428 LenP2D= 38454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.15D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00584 0.00589 0.00761 0.01278 0.01340 0.01371 0.01543 0.01789 0.01906 0.01915 0.01973 0.02003 0.02109 0.02117 0.02136 0.02140 0.02154 0.02155 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02163 0.02178 0.02207 0.02248 0.02380 0.03026 0.04399 0.04773 0.05400 0.05478 0.05589 0.05603 0.05679 0.05808 0.05814 0.05888 0.06205 0.10391 0.11327 0.12481 0.13499 0.13580 0.15623 0.15799 0.15948 0.15994 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16015 0.16036 0.16044 0.16102 0.16325 0.18555 0.21542 0.21855 0.21972 0.21996 0.22259 0.22936 0.22957 0.23512 0.23975 0.24138 0.24804 0.24861 0.24979 0.24990 0.25005 0.25090 0.25156 0.27210 0.29748 0.29978 0.30971 0.32873 0.33045 0.34102 0.34147 0.34180 0.34185 0.34235 0.34242 0.34250 0.34259 0.34413 0.34561 0.35128 0.35167 0.35172 0.35179 0.35200 0.35219 0.35240 0.35563 0.37557 0.37999 0.40767 0.41292 0.42106 0.42316 0.42557 0.43140 0.44620 0.44836 0.46056 0.46356 0.46442 0.46495 0.46507 0.46741 0.47425 0.48510 0.49354 0.51309 0.51708 0.55031 0.69845 0.86028 0.87800 RFO step: Lambda=-4.38805882D-08. 1 2 3 0.00141724 0.00000123 0.00000000 0.00000073 0.00000010 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.64910 2.82108 2.64782 2.82014 2.37707 2.37882 2.67813 2.62342 1.93142 2.67222 2.47299 2.69358 2.68877 2.68426 2.68117 2.80913 2.65096 2.07485 2.65670 2.06172 2.06567 2.06937 2.68688 2.68219 2.80869 2.69176 2.69913 2.65367 2.06622 2.65507 2.06968 2.06802 2.07183 2.09312 2.88241 2.08857 2.08846 2.88259 2.08865 2.08866 2.08545 2.08541 2.08879 2.08539 2.08534 2.08886 2.01816 2.01941 2.27342 2.00689 2.00279 2.10800 2.04454 2.14927 2.08937 2.07967 2.13467 2.06884 2.10265 2.09132 2.08922 2.08073 2.07627 2.12618 2.09633 2.08118 2.10568 2.11762 2.06567 2.09990 2.08263 2.13677 2.06369 2.05933 2.14773 2.07515 2.09978 2.07866 2.10474 2.10395 2.06571 2.11349 2.10486 2.06464 2.11366 2.09953 2.08904 2.09389 2.13812 1.95702 2.18805 2.17377 1.95988 2.14910 2.13720 1.95804 2.18795 1.86431 1.89108 1.89145 1.96482 1.96528 1.88444 1.86350 1.89190 1.89186 1.96469 1.96504 1.88446 1.93666 1.93681 1.91548 1.89299 1.89028 1.89035 1.93650 1.93600 1.91608 1.89249 1.89078 1.89076 0.00039 -3.14120 3.13656 -1.02569 1.01488 0.00158 3.14043 3.13979 1.01902 -1.02222 -3.13041 0.01355 -0.00377 3.14019 0.05130 -3.12132 -3.07537 0.03520 -2.48520 0.70447 -3.04841 0.12746 -3.13840 0.00323 0.00091 -3.14065 3.13761 -0.00762 -0.00155 3.13640 -0.00024 3.14117 3.14132 -0.00046 -0.00044 3.14117 3.14119 -0.00038 0.00128 -3.14032 -3.14035 0.00124 0.00000 -3.14141 3.14155 0.00014 0.00133 -3.14028 -3.13651 0.00506 0.00882 -3.12899 3.13601 -0.00180 -0.01438 3.11859 3.14101 -0.00920 0.00838 -3.13605 3.13572 -0.00871 -3.12804 0.02113 -0.03247 3.11670 3.11996 0.01917 0.02686 -3.07393 0.01480 -3.13459 -3.13064 0.00316 -0.00364 3.09704 -3.13637 -0.03570 1.05095 -1.05502 3.13946 -1.02263 -3.12860 1.06589 3.12523 1.01926 -1.06944 1.05362 -1.05106 -3.14014 3.12760 1.02292 -1.06616 -1.02051 -3.12520 1.06890 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 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 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 0.00025 -0.00013 -0.00001 -0.00002 0.00010 0.00006 0.00017 -0.00006 0.00005 -0.00006 -0.00007 -0.00014 -0.00016 -0.00002 0.00004 0.00006 0.00012 0.00013 0.00024 0.00005 0.00015 0.00008 0.00009 -0.00004 -0.00003 0.00008 0.00002 -0.00003 -0.00009 0.00005 -0.00001 -0.00003 -0.00009 -0.00004 -0.00001 0.00003 0.00007 -0.00006 0.00005 -0.00014 -0.00003 -0.00001 0.00002 0.00006 0.00009 0.00001 0.00005 -0.00006 -0.00002 -0.00005 -0.00008 0.00000 -0.00003 0.00005 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00005 0.00006 0.00007 0.00006 0.00007 0.00007 0.00003 0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00006 0.00009 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 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-0.00076 -0.00082 -0.00024 -0.00017 -0.00003 0.00004 -0.00025 -0.00018 -0.00021 -0.00014 -0.00006 0.00003 -0.00009 0.00000 0.00013 0.00000 0.00016 0.00003 -0.00026 -0.00006 -0.00029 -0.00008 0.00014 0.00012 -0.00004 -0.00006 -0.00009 -0.00005 0.00011 0.00015 0.00002 0.00004 -0.00008 -0.00006 -0.00016 -0.00019 -0.00002 -0.00006 0.00030 0.00028 0.00030 0.00011 0.00010 0.00012 0.00013 0.00011 0.00013 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00007 0.00012 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00006 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00002 -0.00003 0.00001 -0.00014 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00006 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00010 -0.00009 0.00016 -0.00016 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00021 -0.00016 0.00242 0.00268 0.00265 -0.00012 0.00018 -0.00065 -0.00066 -0.00063 -0.00096 -0.00096 -0.00072 -0.00072 -0.00020 -0.00008 -0.00043 -0.00032 -0.00048 -0.00035 0.00024 0.00011 0.00002 -0.00007 0.00003 -0.00006 0.00014 0.00021 0.00014 0.00021 0.00013 0.00005 0.00003 -0.00006 0.00004 0.00002 0.00014 0.00012 -0.00061 -0.00056 -0.00071 -0.00066 -0.00016 -0.00008 -0.00007 0.00001 -0.00017 -0.00016 -0.00024 -0.00023 -0.00002 0.00002 -0.00012 -0.00008 0.00009 -0.00001 0.00019 0.00010 -0.00033 -0.00001 -0.00043 -0.00011 0.00014 0.00015 0.00002 0.00003 -0.00007 0.00000 0.00005 0.00012 -0.00004 -0.00005 -0.00008 -0.00008 -0.00010 -0.00018 -0.00001 -0.00008 0.00030 0.00030 0.00033 0.00008 0.00008 0.00011 0.00011 0.00011 0.00014 0.00005 0.00004 0.00006 0.00007 0.00005 0.00008 0.00004 0.00003 0.00005 2.64912 2.82108 2.64783 2.82014 2.37707 2.37882 2.67814 2.62338 1.93142 2.67229 2.47310 2.69358 2.68876 2.68425 2.68117 2.80915 2.65097 2.07485 2.65671 2.06171 2.06566 2.06937 2.68686 2.68222 2.80872 2.69172 2.69920 2.65368 2.06622 2.65503 2.06966 2.06803 2.07184 2.09308 2.88243 2.08854 2.08849 2.88260 2.08865 2.08866 2.08544 2.08542 2.08878 2.08538 2.08533 2.08886 2.01821 2.01946 2.27344 2.00686 2.00281 2.10786 2.04453 2.14927 2.08938 2.07967 2.13469 2.06882 2.10265 2.09133 2.08921 2.08072 2.07626 2.12620 2.09632 2.08119 2.10568 2.11762 2.06569 2.09987 2.08263 2.13677 2.06369 2.05934 2.14774 2.07513 2.09979 2.07862 2.10477 2.10394 2.06574 2.11348 2.10487 2.06469 2.11360 2.09956 2.08898 2.09392 2.13811 1.95705 2.18802 2.17375 1.95992 2.14908 2.13719 1.95808 2.18791 1.86432 1.89118 1.89136 1.96498 1.96512 1.88442 1.86351 1.89190 1.89186 1.96469 1.96505 1.88444 1.93668 1.93677 1.91548 1.89301 1.89030 1.89035 1.93653 1.93599 1.91605 1.89250 1.89078 1.89076 0.00019 -3.14136 3.13898 -1.02301 1.01753 0.00145 3.14061 3.13914 1.01836 -1.02286 -3.13137 0.01258 -0.00449 3.13947 0.05110 -3.12140 -3.07580 0.03488 -2.48567 0.70411 -3.04817 0.12758 -3.13838 0.00316 0.00093 -3.14071 3.13775 -0.00741 -0.00142 3.13660 -0.00011 3.14122 3.14134 -0.00052 -0.00040 3.14120 3.14133 -0.00026 0.00067 -3.14087 -3.14106 0.00058 -0.00017 -3.14149 3.14148 0.00016 0.00116 -3.14043 -3.13675 0.00484 0.00881 -3.12896 3.13589 -0.00188 -0.01429 3.11858 3.14120 -0.00911 0.00805 -3.13606 3.13529 -0.00882 -3.12790 0.02128 -0.03245 3.11673 3.11989 0.01917 0.02691 -3.07381 0.01476 -3.13463 -3.13071 0.00308 -0.00374 3.09686 -3.13638 -0.03578 1.05125 -1.05472 3.13979 -1.02255 -3.12852 1.06599 3.12534 1.01937 -1.06930 1.05368 -1.05103 -3.14008 3.12767 1.02297 -1.06609 -1.02047 -3.12517 1.06896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.008172 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 18 20 22 22 22 23 23 23 24 24 24 25 25 25 19 22 21 23 19 21 7 20 30 14 20 9 10 11 12 19 11 26 12 27 28 29 15 16 21 17 18 17 31 18 32 33 34 35 24 36 37 25 38 39 40 41 42 43 44 45 1.4018 1.4929 1.4012 1.4924 1.2579 1.2588 1.4172 1.3883 1.0221 1.4141 1.3086 1.4254 1.4228 1.4204 1.4188 1.4865 1.4028 1.098 1.4059 1.091 1.0931 1.0951 1.4218 1.4194 1.4863 1.4244 1.4283 1.4043 1.0934 1.405 1.0952 1.0944 1.0964 1.1076 1.5253 1.1052 1.1052 1.5254 1.1053 1.1053 1.1036 1.1036 1.1053 1.1035 1.1035 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 19 21 7 7 20 14 5 5 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 15 15 16 6 6 17 13 13 17 13 13 18 14 14 15 14 14 16 1 1 3 5 5 6 2 2 4 1 1 1 24 24 36 2 2 2 25 25 38 22 22 22 40 40 41 23 23 23 43 43 44 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 20 30 30 20 9 10 10 12 19 19 11 26 26 12 27 27 9 28 28 10 29 29 16 21 21 17 18 18 17 31 31 18 32 32 15 33 33 16 34 34 3 8 8 6 35 35 4 13 13 24 36 37 36 37 37 25 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 115.6322 115.7039 130.2574 114.9862 114.7515 120.7796 117.1437 123.144 119.7122 119.1566 122.3076 118.5358 120.4728 119.8236 119.7036 119.2172 118.9615 121.821 120.1108 119.2427 120.6465 121.3304 118.3544 120.3152 119.3261 122.428 118.2409 117.9908 123.0557 118.8975 120.3084 119.0983 120.593 120.5476 118.3567 121.0938 120.5994 118.2954 121.1038 120.2945 119.6933 119.9709 122.5052 112.129 125.3658 124.5479 112.2926 123.1344 122.4525 112.1872 125.3602 106.817 108.3512 108.3719 112.5761 112.602 107.9707 106.7706 108.3977 108.3957 112.5687 112.5887 107.9714 110.9623 110.9711 109.7489 108.4606 108.3053 108.3092 110.9535 110.9248 109.783 108.4317 108.3335 108.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 22 22 19 19 19 23 23 21 21 21 20 20 30 30 7 7 30 30 20 20 14 14 5 5 10 10 5 5 9 9 12 12 19 19 11 11 19 19 11 11 12 12 7 7 26 26 7 7 27 27 16 16 21 21 15 15 21 21 15 15 16 16 6 6 18 18 6 6 17 17 13 13 31 31 13 13 32 32 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 19 19 22 22 22 21 21 23 23 23 7 7 7 7 20 20 20 20 14 14 20 20 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 8 24 36 37 4 13 25 38 39 9 10 9 10 6 35 6 35 17 18 5 35 11 26 11 26 12 27 12 27 9 28 9 28 10 29 10 29 1 3 1 3 8 28 8 28 8 29 8 29 17 31 17 31 18 32 18 32 2 4 2 4 15 33 15 33 16 34 16 34 14 33 14 33 14 34 14 34 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 0.0225 -179.9775 179.7116 -58.7676 58.1484 0.0905 179.9333 179.8969 58.3858 -58.5692 -179.3596 0.7762 -0.2161 179.9197 2.9393 -178.8382 -176.2058 2.0167 -142.3914 40.3631 -174.661 7.3032 -179.8172 0.1849 0.0519 -179.946 179.7718 -0.4368 -0.0891 179.7023 -0.0137 179.9759 179.9842 -0.0262 -0.025 179.976 179.977 -0.022 0.0731 -179.9268 -179.929 0.0711 -0.0001 -179.9896 179.9978 0.0083 0.0764 -179.9246 -179.7088 0.2902 0.5056 -179.2776 179.6804 -0.1029 -0.8239 178.6821 179.9667 -0.5272 0.4801 -179.6825 179.6634 -0.4992 -179.2234 1.2108 -1.8602 178.5739 178.7606 1.0985 1.5387 -176.1234 0.8478 -179.5987 -179.3722 0.1813 -0.2084 177.4472 -179.7008 -2.0452 60.2148 -60.4483 179.8781 -58.5925 -179.2556 61.0708 179.0624 58.3993 -61.2743 60.3682 -60.2215 -179.917 179.1985 58.6088 -61.0867 -58.4712 -179.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,22,23,11,12,15,16,9,10,17,18,20,8,13,7,14,19,21,5,6,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:45OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;;s6;s13;s13;s14s15;s14s16;s1s3s8;s5s6;s2s4s13;s1;s2;s22;s23;s9;s10;s11;s12;s5;s15;s16;s17;s18;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.887076 0.000000 2.302018 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1.428320 2.830048 1.405002 2.456705 0.000000 1.401846 12.612764 1.257894 13.062353 5.740227 6.776654 4.324098 1.486527 3.823532 3.803079 2.546472 2.497573 10.754948 8.079689 9.907460 10.374272 8.558713 9.097759 0.000000 7.582377 7.351069 7.386266 7.194807 1.388256 1.308649 2.545299 5.291365 3.769305 3.095108 4.985841 4.494998 5.085388 2.367733 4.759450 4.340757 3.558339 2.973549 6.751453 0.000000 13.359737 1.401166 12.315531 1.258815 7.916138 5.745915 8.782865 10.968450 10.169200 8.517196 11.169812 9.697767 1.486293 4.332571 2.548943 2.494004 3.828271 3.793984 12.190861 6.540516 0.000000 1.492854 15.058751 2.738487 15.499531 7.895898 9.174035 6.515486 3.770169 5.670847 6.206962 4.268036 4.943948 13.200617 10.502934 12.352658 12.787327 10.999389 11.487808 2.450388 9.031987 14.639410 0.000000 15.310299 1.492353 14.062001 2.738514 10.160819 7.903845 10.940537 12.944440 12.347453 10.533172 13.271502 11.612163 3.770141 6.523076 4.271599 4.940642 5.675832 6.197513 14.074143 8.798898 2.450352 16.518243 0.000000 2.423375 16.258615 4.231196 16.596391 8.630549 10.177536 7.326700 4.809213 6.259923 7.266845 4.909161 6.126447 14.315572 11.549862 13.519305 13.816138 12.142195 12.473535 3.724844 9.871905 15.776171 1.525306 17.732621 0.000000 15.752464 2.422322 14.369645 4.231049 10.945521 8.638632 11.615033 13.432424 13.025405 11.089567 13.862793 12.072526 4.808003 7.331537 4.911116 6.123368 6.262860 7.255668 14.477858 9.624712 3.723918 16.894648 1.525399 18.160109 0.000000 4.819380 11.324314 5.847980 11.178406 2.636120 4.943631 2.189497 3.440350 1.097964 3.457341 2.167924 3.913533 9.087155 6.290137 8.639623 8.295641 7.309530 6.898065 4.711209 4.018674 10.550849 6.283750 12.789729 6.644856 13.536386 0.000000 5.841806 8.013360 4.983490 8.406812 2.735850 2.247408 2.172122 3.459385 3.445308 1.091013 3.932947 2.187287 6.076347 3.424945 5.285326 5.753965 3.934127 4.547804 4.684098 2.804949 7.524865 7.126855 9.490209 8.262967 10.029389 4.349820 0.000000 2.412683 12.850622 4.022066 12.953453 4.598379 6.482805 3.449937 2.174755 2.173964 3.935183 1.093104 3.436301 10.733091 7.892301 10.090833 10.091209 8.700892 8.701661 2.765541 5.925592 12.216565 3.821848 14.338308 4.155878 14.938193 2.504120 5.026033 0.000000 4.046373 10.088870 2.560900 10.685678 4.664552 4.780715 3.438410 2.165174 3.910426 2.174807 3.432209 1.095066 8.370585 5.896716 7.455908 8.160247 6.174721 7.013156 2.671031 5.196932 9.755794 5.047215 11.526220 6.392797 11.887709 5.008382 2.533932 4.328270 0.000000 6.695824 9.345546 7.133260 9.054872 1.022063 3.250344 2.068034 4.744013 2.522513 3.374200 3.922608 4.508055 7.065250 4.406267 6.780308 6.204617 5.562101 4.840918 6.212011 2.039607 8.490995 8.188660 10.776925 8.758471 11.619461 2.281783 3.738718 4.617010 5.490658 0.000000 11.658284 2.416308 10.425474 4.024188 6.930938 4.606429 7.500170 9.321322 8.905051 6.968742 9.718909 7.991361 2.174670 3.451150 1.093397 3.438637 2.174931 3.923353 10.423071 5.689449 2.766791 12.851316 3.824934 14.067979 4.157392 9.464850 5.928865 10.791176 7.907851 7.688019 0.000000 12.225953 4.041007 11.536373 2.551478 6.386153 4.674678 7.428519 9.871181 8.700937 7.477155 9.828915 8.768804 2.165815 3.457746 3.435489 1.095226 3.920662 2.182417 11.203929 5.074545 2.665345 13.589296 5.039796 14.577212 6.385789 8.916569 6.661490 10.802060 9.058640 6.787612 4.329251 0.000000 9.191475 4.841802 8.077127 5.860966 4.802867 2.622470 5.154162 6.866385 6.529780 4.561353 7.268167 5.574265 3.450469 2.168956 2.181123 3.919912 1.094352 3.440358 7.990232 3.794736 4.725981 10.407465 6.306518 11.590621 6.669450 7.170895 3.570494 8.334603 5.579245 5.661964 2.526067 5.014821 0.000000 9.908613 5.825595 9.473359 4.959841 3.988659 2.752667 5.059396 7.603549 6.258287 5.313955 7.423221 6.648022 3.444792 2.189416 3.925619 2.171427 3.450576 1.096367 8.991681 2.803688 4.664601 11.312544 7.107950 12.210529 8.245860 6.440204 4.695222 8.357246 7.122909 4.374051 5.018802 2.518577 4.344052 0.000000 8.485607 7.277389 8.436293 6.874142 2.078629 2.126974 3.443540 6.263807 4.482360 4.172659 5.799775 5.561075 4.983505 2.656774 4.901200 4.086815 3.907085 2.814331 7.741446 1.107632 6.354384 9.957025 8.665508 10.708894 9.594766 4.488266 3.909229 6.654739 6.296392 2.238695 5.882893 4.668781 4.342448 2.474938 0.000000 2.118740 15.057316 2.679888 15.660191 8.243168 9.362831 6.851258 4.080945 6.119195 6.416869 4.742359 5.108361 13.311811 10.663660 12.368715 13.009477 11.027802 11.744661 2.704063 9.315187 14.735680 1.105221 16.507231 2.200560 16.786942 6.796201 7.269048 4.414529 5.070784 8.599391 12.783510 13.869001 10.344040 11.666767 10.274464 0.000000 2.118965 15.119717 2.671999 15.529974 8.240831 9.374823 6.849492 4.078260 6.118718 6.413947 4.741863 5.104534 13.282049 10.655497 12.467673 12.863582 11.151245 11.595160 2.699846 9.314376 14.693394 1.105165 16.557590 2.200836 16.944508 6.796765 7.266725 4.415656 5.065488 8.598124 12.966784 13.639559 10.592651 11.410553 10.269084 1.787907 0.000000 15.587046 2.118937 14.297832 2.676172 10.512107 8.248448 11.268650 13.229170 12.679563 10.830104 13.584046 11.886034 4.080518 6.860443 4.745074 5.101770 6.123119 6.406498 14.337861 9.156701 2.702371 16.778431 1.105265 18.008241 2.200584 13.138491 9.779499 14.654881 11.771569 11.141984 4.416245 5.056249 6.815378 7.241377 9.039851 16.810401 16.750100 0.000000 15.838372 2.118916 14.713219 2.677521 10.403330 8.251611 11.293721 13.454274 12.674728 11.013355 13.678181 12.163574 4.080608 6.858284 4.747678 5.105024 6.126526 6.408551 14.646677 9.022506 2.703680 17.094416 1.105271 18.256916 2.200836 13.032439 10.005997 14.724535 12.161823 10.933427 4.421069 5.065471 6.821518 7.255370 8.757487 17.106961 17.178788 1.788037 0.000000 2.678245 16.281118 4.660518 16.645122 8.490463 10.143001 7.242690 4.909525 6.102733 7.308528 4.821123 6.262270 14.335211 11.536602 13.516175 13.845586 12.121854 12.489264 4.007488 9.764341 15.808780 2.179183 17.765424 1.103575 18.180735 6.387192 8.331193 3.983304 6.630638 8.545724 14.059061 14.623848 11.548329 12.238462 10.554654 2.550228 3.115115 18.102314 18.244356 0.000000 2.680314 16.341249 4.656850 16.525003 8.491145 10.156715 7.243848 4.909604 6.105288 7.308405 4.823538 6.261278 14.310017 11.531621 13.609289 13.711002 12.236822 12.351242 4.006279 9.766421 15.771760 2.179277 17.814588 1.103552 18.328690 6.391007 8.331496 3.987685 6.628285 8.547555 14.228398 14.408771 11.774130 11.996868 10.552376 3.115022 2.549524 18.048495 18.314235 1.790803 0.000000 3.395555 17.187045 4.867923 17.575912 9.708438 11.191166 8.387026 5.790760 7.352141 8.252927 5.989531 7.052338 15.288533 12.549448 14.463754 14.821070 13.096833 13.492354 4.584027 10.931438 16.739343 2.165112 18.653082 1.105339 19.040502 7.750165 9.218439 5.259644 7.209938 9.856701 14.978359 15.591536 12.513482 13.247838 11.786916 2.548222 2.549868 18.918798 19.207045 1.790502 1.790527 0.000000 15.572699 2.678270 14.242896 4.658527 10.751506 8.500709 11.430899 13.266226 12.818360 10.942916 13.664931 11.933472 4.908025 7.246020 4.825118 6.260372 6.108087 7.297677 14.321989 9.451708 4.005981 16.723284 2.179127 17.965151 1.103538 13.307846 9.909065 14.725986 11.779259 11.402115 3.989364 6.626479 6.417492 8.321839 9.409611 16.572819 16.840747 3.114892 2.549632 17.923766 18.174337 18.850708 0.000000 15.314191 2.676607 13.810347 4.656723 10.854567 8.495244 11.403657 13.035086 12.820708 10.755741 13.568106 11.647587 4.905941 7.245741 4.820203 6.255810 6.102244 7.293764 14.003117 9.577737 4.003542 16.397252 2.178746 17.709566 1.103513 13.409457 9.677514 14.653776 11.372875 11.600197 3.981567 6.617798 6.408470 8.307587 9.671092 16.263655 16.400197 2.549725 3.114775 17.776486 17.903693 18.554067 1.790417 0.000000 16.847437 3.394930 15.442653 4.868880 12.016285 9.716690 12.705291 14.528881 14.116353 12.185119 14.961122 13.165146 5.790306 8.392684 5.991893 7.049528 7.355434 8.242731 15.567293 10.684343 4.584081 17.982224 2.165660 19.255034 1.105379 14.616193 11.122622 16.036910 12.967431 12.673790 5.261280 7.203060 7.774789 9.200762 10.617927 17.870929 18.018539 2.548859 2.550156 19.282305 19.421533 20.130880 1.790823 1.790792 0.000000 0.6982320 0.0493694 0.0468298 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 12340 LenP2D= 38022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.67D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.48221964674 -1144.42016117999 0.062058466750 -1144.76105308781 -0.340891907824 -1144.78515968837 -0.024106600560 -1144.95654762840 -0.171387940024 -1144.96269987932 -0.006152250919 -1144.96363505877 -0.000935179452 -1144.96386499631 -0.000229937539 -1144.96389240774 -0.000027411436 -1144.96402188669 -0.000129478946 -1144.96402127019 0.000000616503 -1144.96402240924 -0.000001139058 -1144.96402251947 -0.000000110228 -1144.96402257980 -0.000000060326 -1144.96402258494 -0.000000005140 -1144.96402258511 -0.000000000168 -1144.96402258513 -0.000000000025 -1144.96402258514 -0.000000000006 -1144.96402259 18 1.141021160160e+03 -6.460590765669e+03 2.280372624368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78832413e-01 1.64008361e+00 1.54815908e+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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 6 6 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 1 -0.001055174 0.020705351 0.008190622 0.011070779 -0.006173940 0.018290366 0.006994578 -0.028161122 -0.010765773 -0.020918242 0.007222685 -0.022718628 0.014243236 -0.005256269 -0.001322828 0.022981841 -0.005216174 -0.000841673 -0.022853621 0.000339645 -0.001057651 0.008311454 0.000643959 0.000777423 0.009197697 0.008863768 0.004119824 0.001588880 -0.024120127 -0.009617220 -0.004194199 0.019992011 0.007756528 -0.008882381 -0.002906203 -0.001741199 -0.006345958 -0.002269794 0.004744171 0.009647755 -0.003133499 -0.000495461 0.012302998 -0.005632540 0.015734930 0.006940222 0.005030553 -0.012792710 -0.006454710 -0.006374785 0.013186830 -0.005977258 0.005060624 -0.015737472 -0.009533135 0.002940951 0.000489038 -0.011472621 0.023832876 0.008883394 0.010909126 0.001309154 -0.001887195 0.024894379 -0.009429209 -0.002239848 -0.026070931 -0.003216995 0.002127767 -0.003943326 0.008226234 0.003018709 0.007554738 -0.001489683 0.005605268 -0.000873973 0.006789300 0.002620755 -0.010840723 0.004466780 0.001125472 0.006135974 -0.003244718 -0.000901921 0.003968628 -0.004576194 -0.001581844 -0.005654096 0.004026172 0.001249359 -0.007320458 -0.000368046 -0.000052755 -0.006521650 0.000669286 -0.002417624 0.004759665 -0.001409677 0.003221010 0.004969819 0.001022772 -0.002921456 -0.002177914 0.001635288 0.000493429 -0.000911073 -0.008223728 0.000333813 -0.000564079 -0.005724866 -0.006021322 -0.002633642 -0.000825092 -0.007840918 -0.003263584 0.005517089 -0.005367184 0.000689651 0.000417566 0.006752014 0.001329189 0.004880286 -0.004476626 0.005495108 -0.003286344 -0.000982007 0.000005128 0.004484970 0.005031013 0.000994531 -0.006660409 0.000640662 -0.006522629 -0.000377905 -0.000611081 0.028161122 0.008950648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.98943694896 -1144.98944858789 -0.000011638931 -1144.98944853959 0.000000048296 -1144.98944860782 -0.000000068229 -1144.98944861491 -0.000000007088 -1144.98944861683 -0.000000001919 -1144.98944861693 -0.000000000104 -1144.98944861694 -0.000000000010 -1144.98944862 8 1.139459664778e+03 -6.406916024562e+03 2.254630580399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V V V V V V V V V V V V V -18.800371 -18.796784 -18.752733 -18.749166 -14.067216 -14.006613 -10.023161 -10.019510 -9.996778 -9.973612 -9.954902 -9.953424 -9.951828 -9.925782 -9.924985 -9.922350 -9.921256 -9.917391 -9.914876 -9.914117 -9.913658 -9.910796 -9.909189 -9.896331 -9.893070 -0.999849 -0.996379 -0.922167 -0.918464 -0.916694 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1.148395 1.160491 1.191756 1.199783 1.223939 1.240474 1.262495 1.267859 1.270303 1.320128 1.368991 1.379679 1.413328 1.451487 1.467185 1.513889 1.675153 1.677765 1.758844 1.761916 22.263858 22.292109 22.446649 22.485412 22.487442 22.495519 22.497440 22.564641 22.569794 22.579155 22.581936 22.616971 22.620074 22.656734 22.661874 22.714999 22.718978 22.774335 22.774959 31.466447 31.544034 41.519617 41.523246 41.561307 41.564746 29.115767 29.115733 29.117185 29.117230 22.045137 22.045410 15.956221 15.956286 15.956697 15.957053 15.959776 15.956317 15.959782 15.953467 15.954451 15.954579 15.953571 15.954222 15.954359 15.954572 15.954562 15.953880 15.954367 15.956601 15.956601 2.477563 2.477194 2.804934 2.803834 1.908304 1.928318 1.547128 1.585807 1.655059 1.594445 1.579156 1.623189 1.633006 1.663348 1.683686 1.623599 1.608990 1.494574 1.557694 1.541300 1.657613 1.583037 1.393317 1.482314 1.410874 1.451868 1.629071 1.536181 1.115599 1.114113 1.533406 1.631899 1.326452 1.397834 1.758717 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57.398738 57.398145 57.382992 57.381466 80.071714 80.069255 105.849197 105.849216 105.840257 105.840288 1.139459664778D+03 PT9213.900S 2017-06-29T23:37:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C 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 H -0.266733 -0.264786 -0.249354 -0.253515 -0.388781 -0.122528 0.453502 0.233272 -0.432196 -0.336343 -0.325324 -0.392165 0.211874 0.332771 -0.326207 -0.351354 -0.384184 -0.384314 0.185098 -0.232012 0.185405 -0.222512 -0.222608 -0.684896 -0.684855 0.228852 0.323207 0.274464 0.275216 0.315251 0.273880 0.272526 0.253659 0.255715 0.209093 0.224821 0.224974 0.224489 0.222927 0.227423 0.227550 0.217087 0.226964 0.228819 0.215825 0.00000 -14.00661 -10.02316 -10.01951 -9.99678 -9.97361 -9.95490 -9.95342 -9.95183 -9.92578 -9.92498 -9.92235 -9.92126 -9.91739 -9.91488 -9.91412 -9.91366 -9.91080 -9.90919 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85928 0.94940 0.90356 0.97416 1.18025 1.25975 0.16368 0.39717 0.47330 1.13240 0.85927 0.94969 0.90306 1.04678 1.17077 1.19669 0.25790 0.37157 0.40190 1.13253 0.85916 0.97452 0.85911 1.30700 1.04659 1.02232 0.45701 0.21450 0.38669 1.13253 0.85917 0.97404 0.85919 1.21360 1.09921 1.06371 0.36123 0.37213 0.33024 1.15911 0.83118 0.82322 0.73543 0.97495 0.98780 1.16319 0.09034 0.15735 0.46805 1.15957 0.83052 0.86591 0.75171 0.98520 1.06950 0.91729 0.09002 0.13964 0.31072 1.17442 0.81408 0.76826 0.31811 0.85993 0.90753 0.79458 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0.81433 0.77446 0.41674 0.85182 0.94032 0.78130 0.09799 0.17384 0.19782 1.17461 0.81385 0.80337 0.23554 0.91739 0.76160 0.77185 0.06481 0.13766 0.13637 1.17444 0.81422 0.75050 0.59712 0.73277 0.86289 0.97840 0.02025 0.08951 0.19946 1.17444 0.81422 0.75047 0.59679 0.67515 0.94322 0.95581 0.04631 0.12906 0.13470 1.17422 0.81436 0.72600 0.68213 0.88361 0.90175 0.93446 0.15159 0.17715 0.23029 1.17422 0.81436 0.72603 0.68213 0.92345 0.89730 0.89900 0.20808 0.17438 0.17630 0.51505 0.26460 0.50421 0.17488 0.51171 0.21730 0.50986 0.21971 0.49785 0.18894 0.51196 0.21777 0.51028 0.22166 0.51269 0.23584 0.51467 0.24575 0.51310 0.26468 0.51289 0.25815 0.51284 0.25784 0.51289 0.25860 0.51298 0.25941 0.50889 0.26246 0.50890 0.26237 0.50736 0.27996 0.50888 0.26216 0.50880 0.26137 0.50746 0.28131 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 43 44 45 O O O O N N C C 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 H -0.292955 -0.290029 -0.259418 -0.265051 -0.390622 -0.120079 0.440475 0.239405 -0.430261 -0.316846 -0.323555 -0.362805 0.221605 0.275151 -0.320623 -0.349198 -0.360374 -0.346900 0.180722 -0.223003 0.182939 -0.219564 -0.220174 -0.675570 -0.675256 0.220344 0.320909 0.270995 0.270425 0.313211 0.270274 0.268057 0.251471 0.239582 0.222221 0.228963 0.229324 0.228508 0.227611 0.228657 0.228731 0.212676 0.228965 0.229826 0.211233 0.00000 9.57723955e-01 1.47961732e+00 5.03126717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4343 3.7608 1.2788 4.6588 -126.0099 -133.2128 -149.0158 23.9778 -11.8437 -2.2891 10.0696 2.8667 -12.9363 23.9778 -11.8437 -2.2891 218.9765 41.6311 -44.4119 -15.6509 -116.1072 91.7575 6.1807 -19.1733 -19.3082 4.0852 -21604.5969 -1574.1538 -497.3678 812.0690 -756.7575 232.7302 180.5539 -1.1859 176.3471 -4619.0045 -4509.6151 -366.9012 79.6525 0.2255 -8.9621 0 -1144.9894486 7.97E-9 1.568E-5 7.4864918,2.1313113,-9.6178032,17.8269051,-8.8054725,-1.7019128 C01 [X(C19H20N2O4)] 0.957724 1.4796173 0.5031267 @ -0.000021720 -0.000022990 -0.000042451 0.000000540 0.000014112 -0.000022478 -0.000005535 0.000001064 0.000014886 0.000002949 -0.000003652 -0.000013386 -0.000035947 -0.000006852 0.000017243 0.000016965 -0.000064411 0.000018691 0.000013944 -0.000006434 -0.000008359 -0.000018408 -0.000001030 0.000001542 -0.000010466 0.000004405 -0.000003377 -0.000006514 0.000006590 0.000015415 0.000006401 -0.000006421 0.000015187 0.000013092 -0.000000052 -0.000017500 0.000010991 -0.000011441 0.000003293 -0.000051785 -0.000010228 -0.000006143 -0.000017191 0.000003645 -0.000004043 0.000018080 0.000011052 -0.000005492 0.000036844 0.000020666 -0.000020483 -0.000025700 0.000001247 -0.000004804 0.000027730 0.000018409 0.000010517 0.000043093 0.000082238 -0.000002665 -0.000009319 -0.000003824 0.000042652 0.000009506 -0.000002210 0.000027516 -0.000011448 -0.000004357 0.000001046 0.000010146 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AuxInfo=1/0/N:24,25,22,23,11,12,15,16,9,10,17,18,20,8,13,7,14,19,21,5,6,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:45OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;;s6;s13;s13;s14s15;s14s16;s1s3s8;s5s6;s2s4s13;s1;s2;s22;s23;s9;s10;s11;s12;s5;s15;s16;s17;s18;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000093818 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,22,23,11,12,15,16,9,10,17,18,20,8,13,7,14,19,21,5,6,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:45OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;;s6;s13;s13;s14s15;s14s16;s1s3s8;s5s6;s2s4s13;s1;s2;s22;s23;s9;s10;s11;s12;s5;s15;s16;s17;s18;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19287.inp" -scrdir="/scratch/" chk=000093818-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093818 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 16 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 0 0 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 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 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| 0.000133 0.000037 0.125453 0.025670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.006061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.8363245407 290 680 290 90 90 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 45 45 45 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 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,22,23,11,12,15,16,9,10,17,18,20,8,13,7,14,19,21,5,6,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:45OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;;s6;s13;s13;s14s15;s14s16;s1s3s8;s5s6;s2s4s13;s1;s2;s22;s23;s9;s10;s11;s12;s5;s15;s16;s17;s18;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.836764 0.000000 2.332950 12.633527 0.000000 14.194527 2.332553 13.234162 0.000000 6.417660 8.701760 6.536432 8.567456 0.000000 7.796862 6.426322 7.199730 6.540778 2.387540 0.000000 5.050765 9.457650 5.133411 9.521764 1.417207 3.046721 0.000000 2.396853 11.466677 2.440620 11.806645 4.253897 5.411197 2.838284 0.000000 4.178331 10.865972 4.885241 10.872915 2.425568 4.445960 1.425380 2.446410 0.000000 4.859285 9.050881 4.306283 9.359067 2.497582 2.974365 1.422836 2.462483 2.463042 0.000000 2.775506 11.784009 3.714812 11.929907 3.721406 5.446639 2.455141 1.420447 1.402830 2.842139 0.000000 3.704873 10.143752 2.900774 10.575889 3.760663 4.330886 2.440023 1.418814 2.815570 1.405864 2.448357 0.000000 11.902620 2.396917 10.928416 2.441147 6.453023 4.259890 7.298835 9.508001 8.687727 7.050941 9.687288 8.258231 0.000000 9.154152 5.058379 8.401539 5.143296 3.674182 1.414080 4.454224 6.759269 5.846240 4.299598 6.853394 5.596570 2.846927 0.000000 11.101115 2.779587 10.007760 3.717819 6.052575 3.727557 6.720453 8.725277 8.131158 6.304786 9.024222 7.428707 1.421834 2.457090 0.000000 11.436584 3.702900 10.671936 2.895079 5.696026 3.769621 6.668977 9.056194 7.998487 6.621417 9.085440 7.905302 1.419355 2.457389 2.452146 0.000000 9.728337 4.183846 8.717576 4.890664 4.769895 2.432955 5.353490 7.350928 6.762730 4.931231 7.634944 6.079015 2.451279 1.424416 1.404261 2.825804 0.000000 10.111461 4.849547 9.476332 4.299423 4.307111 2.498618 5.289105 7.742996 6.602368 5.332561 7.707941 6.656077 2.452696 1.428320 2.830048 1.405003 2.456706 0.000000 1.401845 12.612764 1.257894 13.062353 5.740227 6.776654 4.324098 1.486527 3.823531 3.803078 2.546471 2.497573 10.754948 8.079689 9.907459 10.374273 8.558713 9.097758 0.000000 7.582376 7.351069 7.386266 7.194808 1.388256 1.308649 2.545299 5.291364 3.769305 3.095108 4.985841 4.494997 5.085388 2.367734 4.759450 4.340758 3.558340 2.973549 6.751452 0.000000 13.359737 1.401166 12.315531 1.258816 7.916139 5.745915 8.782865 10.968450 10.169200 8.517196 11.169812 9.697767 1.486294 4.332570 2.548944 2.494005 3.828271 3.793984 12.190861 6.540516 0.000000 1.492853 15.058751 2.738488 15.499532 7.895897 9.174035 6.515486 3.770169 5.670846 6.206961 4.268036 4.943949 13.200617 10.502934 12.352658 12.787327 10.999389 11.487808 2.450388 9.031986 14.639410 0.000000 15.310298 1.492352 14.062000 2.738514 10.160819 7.903845 10.940537 12.944439 12.347453 10.533172 13.271501 11.612162 3.770141 6.523075 4.271599 4.940642 5.675831 6.197513 14.074142 8.798898 2.450352 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12.953453 4.598379 6.482806 3.449937 2.174756 2.173964 3.935183 1.093104 3.436301 10.733091 7.892302 10.090833 10.091210 8.700892 8.701661 2.765541 5.925592 12.216566 3.821847 14.338308 4.155878 14.938193 2.504121 5.026033 0.000000 4.046372 10.088870 2.560900 10.685679 4.664552 4.780715 3.438410 2.165173 3.910426 2.174806 3.432208 1.095065 8.370585 5.896716 7.455908 8.160248 6.174721 7.013155 2.671031 5.196932 9.755795 5.047215 11.526220 6.392797 11.887709 5.008382 2.533932 4.328270 0.000000 6.695824 9.345546 7.133260 9.054872 1.022063 3.250344 2.068033 4.744012 2.522513 3.374200 3.922607 4.508055 7.065249 4.406267 6.780308 6.204617 5.562101 4.840917 6.212011 2.039607 8.490995 8.188660 10.776924 8.758471 11.619460 2.281783 3.738718 4.617010 5.490658 0.000000 11.658283 2.416308 10.425474 4.024189 6.930938 4.606429 7.500170 9.321322 8.905051 6.968742 9.718909 7.991361 2.174670 3.451150 1.093397 3.438637 2.174930 3.923353 10.423071 5.689449 2.766792 12.851316 3.824934 14.067979 4.157392 9.464850 5.928865 10.791176 7.907851 7.688018 0.000000 12.225953 4.041007 11.536373 2.551478 6.386153 4.674678 7.428519 9.871181 8.700938 7.477156 9.828915 8.768804 2.165815 3.457746 3.435489 1.095226 3.920662 2.182418 11.203928 5.074546 2.665345 13.589296 5.039796 14.577213 6.385789 8.916569 6.661490 10.802061 9.058640 6.787612 4.329252 0.000000 9.191475 4.841802 8.077126 5.860967 4.802867 2.622470 5.154162 6.866384 6.529780 4.561353 7.268166 5.574265 3.450469 2.168956 2.181123 3.919912 1.094351 3.440358 7.990231 3.794736 4.725981 10.407464 6.306518 11.590621 6.669450 7.170895 3.570494 8.334602 5.579244 5.661964 2.526067 5.014821 0.000000 9.908613 5.825595 9.473359 4.959842 3.988659 2.752667 5.059396 7.603549 6.258287 5.313955 7.423221 6.648022 3.444792 2.189416 3.925619 2.171428 3.450576 1.096367 8.991681 2.803688 4.664602 11.312544 7.107949 12.210529 8.245860 6.440204 4.695223 8.357246 7.122909 4.374051 5.018802 2.518577 4.344052 0.000000 8.485607 7.277389 8.436293 6.874142 2.078629 2.126974 3.443539 6.263807 4.482361 4.172659 5.799775 5.561075 4.983504 2.656774 4.901200 4.086815 3.907085 2.814331 7.741446 1.107632 6.354384 9.957025 8.665507 10.708894 9.594765 4.488267 3.909229 6.654739 6.296392 2.238695 5.882892 4.668781 4.342448 2.474937 0.000000 2.118740 15.057315 2.679888 15.660191 8.243168 9.362831 6.851259 4.080946 6.119195 6.416869 4.742360 5.108361 13.311811 10.663661 12.368714 13.009477 11.027803 11.744660 2.704063 9.315186 14.735680 1.105222 16.507231 2.200561 16.786941 6.796202 7.269048 4.414529 5.070783 8.599391 12.783510 13.869001 10.344039 11.666767 10.274464 0.000000 2.118965 15.119717 2.671999 15.529974 8.240830 9.374823 6.849492 4.078259 6.118718 6.413946 4.741863 5.104534 13.282049 10.655497 12.467673 12.863582 11.151245 11.595159 2.699846 9.314376 14.693394 1.105165 16.557589 2.200836 16.944507 6.796765 7.266725 4.415656 5.065488 8.598123 12.966783 13.639558 10.592650 11.410553 10.269084 1.787907 0.000000 15.587045 2.118936 14.297831 2.676171 10.512107 8.248447 11.268650 13.229170 12.679563 10.830104 13.584045 11.886033 4.080518 6.860443 4.745073 5.101769 6.123118 6.406498 14.337861 9.156701 2.702370 16.778431 1.105265 18.008241 2.200583 13.138491 9.779498 14.654880 11.771569 11.141984 4.416245 5.056248 6.815377 7.241377 9.039850 16.810401 16.750100 0.000000 15.838372 2.118916 14.713218 2.677521 10.403330 8.251611 11.293721 13.454274 12.674728 11.013356 13.678181 12.163574 4.080608 6.858283 4.747678 5.105023 6.126526 6.408551 14.646677 9.022506 2.703679 17.094415 1.105271 18.256916 2.200836 13.032439 10.005997 14.724535 12.161823 10.933427 4.421069 5.065471 6.821518 7.255370 8.757487 17.106961 17.178787 1.788036 0.000000 2.678245 16.281118 4.660518 16.645122 8.490463 10.143001 7.242690 4.909525 6.102732 7.308528 4.821124 6.262270 14.335211 11.536602 13.516175 13.845586 12.121854 12.489263 4.007488 9.764340 15.808780 2.179182 17.765423 1.103575 18.180734 6.387193 8.331192 3.983304 6.630637 8.545724 14.059061 14.623848 11.548328 12.238462 10.554653 2.550228 3.115115 18.102313 18.244355 0.000000 2.680314 16.341249 4.656850 16.525004 8.491145 10.156715 7.243848 4.909605 6.105288 7.308405 4.823539 6.261279 14.310018 11.531621 13.609289 13.711003 12.236823 12.351242 4.006279 9.766422 15.771761 2.179277 17.814588 1.103551 18.328690 6.391008 8.331496 3.987686 6.628285 8.547555 14.228399 14.408771 11.774130 11.996869 10.552376 3.115022 2.549524 18.048495 18.314235 1.790802 0.000000 3.395555 17.187044 4.867923 17.575912 9.708437 11.191166 8.387026 5.790760 7.352140 8.252926 5.989530 7.052338 15.288533 12.549448 14.463753 14.821070 13.096833 13.492353 4.584027 10.931437 16.739343 2.165112 18.653081 1.105338 19.040501 7.750165 9.218439 5.259644 7.209938 9.856701 14.978359 15.591536 12.513481 13.247837 11.786916 2.548222 2.549869 18.918798 19.207045 1.790501 1.790526 0.000000 15.572698 2.678270 14.242896 4.658527 10.751506 8.500709 11.430898 13.266225 12.818359 10.942916 13.664930 11.933471 4.908024 7.246019 4.825118 6.260371 6.108086 7.297676 14.321988 9.451708 4.005980 16.723284 2.179127 17.965151 1.103538 13.307846 9.909065 14.725986 11.779258 11.402114 3.989364 6.626478 6.417492 8.321839 9.409610 16.572819 16.840746 3.114891 2.549632 17.923765 18.174337 18.850708 0.000000 15.314191 2.676607 13.810347 4.656724 10.854567 8.495244 11.403658 13.035086 12.820708 10.755742 13.568106 11.647588 4.905941 7.245741 4.820204 6.255810 6.102244 7.293765 14.003117 9.577737 4.003542 16.397252 2.178747 17.709567 1.103513 13.409458 9.677515 14.653776 11.372876 11.600197 3.981568 6.617798 6.408470 8.307588 9.671092 16.263656 16.400197 2.549725 3.114775 17.776486 17.903694 18.554067 1.790416 0.000000 16.847436 3.394930 15.442652 4.868880 12.016285 9.716689 12.705290 14.528881 14.116353 12.185119 14.961121 13.165145 5.790306 8.392683 5.991893 7.049527 7.355433 8.242731 15.567293 10.684343 4.584080 17.982224 2.165660 19.255034 1.105379 14.616193 11.122622 16.036910 12.967431 12.673790 5.261280 7.203060 7.774789 9.200762 10.617926 17.870929 18.018538 2.548858 2.550156 19.282304 19.421532 20.130879 1.790823 1.790791 0.000000 C19H20N2O4 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 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,22,23,11,12,15,16,9,10,17,18,20,8,13,7,14,19,21,5,6,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:45OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;;s6;s13;s13;s14s15;s14s16;s1s3s8;s5s6;s2s4s13;s1;s2;s22;s23;s9;s10;s11;s12;s5;s15;s16;s17;s18;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6982320 0.0493694 0.0468298 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= 18145 NPrTT= 93250 LenC2= 12340 LenP2D= 38022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.67D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.52046036149 -1144.65935401740 -0.138893655901 -1144.73304013433 -0.073686116938 -1144.11549635887 0.617543775466 -1144.94263266030 -0.827136301437 -1144.98136781819 -0.038735157888 -1144.98881326649 -0.007445448297 -1144.98940998774 -0.000596721248 -1144.98945228866 -0.000042300918 -1144.98946319942 -0.000010910765 -1144.98945957662 0.000003622804 -1144.98945917632 0.000000400295 -1144.98945983890 -0.000000662583 -1144.98945987007 -0.000000031168 -1144.98945991665 -0.000000046577 -1144.98945991708 -0.000000000428 -1144.98945991721 -0.000000000129 -1144.98945991723 -0.000000000025 -1144.98945992 18 1.139459485263e+03 -6.406915602965e+03 2.254630333244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564587. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.32D+03 2.97D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.31D+02 2.51D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.11D+00 6.68D-02. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 5.93D-04 1.59D-03. 103 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 9.27D-08 2.53D-05. 16 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.43D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.85D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 662 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.133 -3.857 227.989 -10.023 -2.982 129.858 802.569 -6.622 489.636 -37.199 -8.449 224.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3901.600S 2017-06-29T23:54:01.000+02:00 -18.80037 -18.79678 -18.75274 -18.74917 -14.06722 -14.00661 -10.02317 -10.01952 -9.99678 -9.97362 -9.95490 -9.95342 -9.95182 -9.92579 -9.92499 -9.92236 -9.92126 -9.91740 -9.91488 -9.91412 -9.91366 -9.91081 -9.90919 -9.89633 -9.89307 -0.99985 -0.99638 -0.92217 -0.91847 -0.91670 -0.85546 -0.79065 -0.77843 -0.71931 -0.70832 -0.69693 -0.68958 -0.68498 -0.67999 -0.62815 -0.60323 -0.58297 -0.56778 -0.56721 -0.54971 -0.53449 -0.51736 -0.50916 -0.50489 -0.47916 -0.47394 -0.46786 -0.44786 -0.43319 -0.42997 -0.41932 -0.41255 -0.40357 -0.40108 -0.39301 -0.39157 -0.38593 -0.38512 -0.38038 -0.37595 -0.37399 -0.36793 -0.36173 -0.35193 -0.34852 -0.34393 -0.33931 -0.33595 -0.32768 -0.31816 -0.31698 -0.31205 -0.30981 -0.29740 -0.29344 -0.27668 -0.25262 -0.24904 -0.24751 -0.23974 -0.23430 -0.22357 -0.22035 -0.21420 -0.19564 -0.09469 -0.07465 -0.04943 -0.04388 -0.03764 0.01224 0.02130 0.02514 0.05668 0.06033 0.08681 0.08979 0.09209 0.09480 0.10325 0.10587 0.10659 0.10939 0.11010 0.13393 0.14263 0.14463 0.14929 0.15370 0.15788 0.15935 0.16298 0.16613 0.16668 0.17316 0.17356 0.17759 0.18114 0.18965 0.19208 0.19246 0.19954 0.20377 0.20793 0.21042 0.21060 0.21809 0.23562 0.24315 0.24486 0.25000 0.25628 0.26173 0.26893 0.26976 0.27190 0.27293 0.27718 0.28237 0.29035 0.29194 0.29396 0.29508 0.30159 0.30546 0.31542 0.31816 0.32547 0.32902 0.33035 0.33489 0.33731 0.34369 0.34615 0.34975 0.35639 0.36177 0.36468 0.37328 0.37534 0.37663 0.38117 0.38368 0.39527 0.40015 0.40401 0.40818 0.41740 0.42024 0.42723 0.43562 0.44097 0.44342 0.44584 0.44692 0.45422 0.46917 0.48869 0.48909 0.49250 0.49894 0.50523 0.51281 0.51987 0.53333 0.53938 0.55478 0.57314 0.60530 0.61624 0.62015 0.62310 0.62766 0.63807 0.64670 0.65297 0.68011 0.69762 0.70554 0.71140 0.72323 0.72484 0.73883 0.75569 0.77039 0.78611 0.80169 0.81619 0.82914 0.84028 0.84229 0.84604 0.86288 0.86816 0.86896 0.88106 0.90400 0.91666 0.92865 0.93741 0.94361 0.94817 0.95594 0.96412 0.97553 0.98890 0.99989 1.01108 1.03931 1.04619 1.05220 1.06382 1.06580 1.06701 1.07110 1.07990 1.08237 1.08300 1.09668 1.11164 1.14842 1.16053 1.19177 1.19980 1.22395 1.24049 1.26250 1.26786 1.27031 1.32015 1.36901 1.37969 1.41336 1.45147 1.46718 1.51388 1.67513 1.67777 1.75884 1.76191 22.26385 22.29211 22.44665 22.48541 22.48744 22.49552 22.49744 22.56463 22.56979 22.57915 22.58193 22.61698 22.62008 22.65672 22.66187 22.71500 22.71897 22.77433 22.77496 31.46645 31.54403 41.51962 41.52324 41.56131 41.56474 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 43 44 45 O O O O N N C C 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 H -0.292928 -0.290019 -0.259381 -0.265015 -0.390752 -0.120187 0.440719 0.239320 -0.430177 -0.317045 -0.323682 -0.362681 0.221487 0.275307 -0.320437 -0.349278 -0.360498 -0.346819 0.180607 -0.222941 0.182884 -0.219518 -0.220186 -0.675568 -0.675192 0.220333 0.320959 0.271045 0.270396 0.313211 0.270224 0.268080 0.251497 0.239552 0.222241 0.228965 0.229318 0.228506 0.227624 0.228655 0.228725 0.212672 0.228952 0.229808 0.211215 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 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.292928 -0.290019 -0.259381 -0.265015 -0.077540 -0.120187 0.440719 0.239320 -0.209844 0.003915 -0.052637 -0.092285 0.221487 0.275307 -0.050213 -0.081199 -0.109001 -0.107268 0.180607 -0.000699 0.182884 0.238765 0.235944 -0.005516 -0.005216 0.00000 9.55544744e-01 -1.28761025e+00 -8.88137556e-01 5.36132714e+02 -3.85700273e+00 2.27988972e+02 -1.00234320e+01 -2.98234121e+00 1.29857516e+02 -1.0636 -0.0012 0.0004 0.0015 2.6895 4.6698 13.6227 19.3192 25.9703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5105 19.2743 25.9202 37.0034 48.1934 56.0017 69.5041 77.5946 82.1062 87.4347 92.7715 116.4978 122.2468 143.9245 179.5358 198.7707 241.2340 242.7367 249.7475 268.9048 272.8333 297.3230 322.5206 338.8206 354.8968 366.5122 384.3698 413.7234 417.7219 427.5232 476.7386 500.5647 518.1016 527.0096 572.0971 602.9128 623.7977 629.6226 632.8029 680.1651 680.9720 725.6312 755.6747 759.0122 766.0425 795.1415 797.8863 798.2350 805.7785 836.5361 840.2662 847.5255 847.8329 860.2110 887.8292 893.1331 949.1815 974.9209 980.6571 990.2698 1001.8877 1004.3182 1016.2739 1023.1983 1023.4943 1060.8571 1064.0908 1104.3806 1111.8829 1112.1682 1113.2842 1123.4840 1136.3179 1136.3296 1174.0630 1182.3302 1217.9485 1245.2660 1248.6381 1248.7718 1249.0227 1294.9967 1298.1002 1315.6790 1358.6415 1359.3417 1359.9015 1374.2848 1398.8742 1399.1902 1400.0392 1423.2905 1426.0360 1463.4083 1463.5847 1473.7947 1473.8687 1486.7104 1486.7814 1494.5601 1495.7445 1524.6226 1556.1768 1585.5487 1601.8384 1614.3028 1617.9765 1622.1526 1652.6826 2988.1466 2994.2232 2994.6984 3007.9083 3008.3040 3065.4884 3065.7343 3090.9813 3091.2885 3105.1394 3105.9620 3112.2178 3129.5902 3154.5046 3155.8914 3158.5831 3178.2894 3178.9902 3189.4042 3540.6509 3.6473 4.5436 5.1359 3.6892 3.1872 2.9642 3.5044 4.7350 5.3990 5.3750 4.1486 3.2204 4.2299 3.1750 4.2767 5.4315 1.6551 3.6295 1.2946 2.6192 5.1499 5.3050 5.2741 4.8018 4.6106 4.5581 4.4213 3.1115 3.0381 5.1712 5.2415 4.8985 3.0134 3.0401 6.3249 6.5997 1.2965 5.4040 6.4436 4.2290 4.0824 6.7112 5.1167 4.4039 5.2332 5.3348 1.1049 1.1108 4.8995 1.4387 1.3171 4.1474 4.0385 1.6938 1.4684 5.9109 1.4845 1.3632 1.3537 1.3626 3.0939 3.4401 1.3292 2.2849 2.2822 5.0579 5.2086 2.7868 1.9207 2.1854 1.5513 1.4762 1.4693 1.4688 1.1870 1.1485 2.5398 3.3204 1.2776 1.4671 1.6087 1.3225 1.3560 2.0072 2.1868 1.4440 2.0062 3.5513 1.3304 1.5015 1.3459 4.3205 4.3025 1.0404 1.0407 1.0593 1.0597 1.0982 1.0845 2.5186 2.1591 2.9175 7.6604 5.1273 5.1382 9.5321 8.5517 6.5663 5.9303 1.0876 1.0357 1.0358 1.0581 1.0581 1.1065 1.1064 1.0985 1.0985 1.1026 1.1025 1.0904 1.0885 1.0889 1.0908 1.0955 1.0942 1.0966 1.0957 1.0765 0.0004 0.0010 0.0020 0.0030 0.0044 0.0055 0.0100 0.0168 0.0214 0.0242 0.0210 0.0258 0.0372 0.0387 0.0812 0.1264 0.0567 0.1260 0.0476 0.1116 0.2259 0.2763 0.3232 0.3248 0.3421 0.3608 0.3849 0.3138 0.3123 0.5569 0.7019 0.7232 0.4766 0.4975 1.2197 1.4135 0.2972 1.2622 1.5203 1.1527 1.1154 2.0820 1.7215 1.4948 1.8094 1.9873 0.4144 0.4170 1.8743 0.5932 0.5479 1.7552 1.7104 0.7385 0.6820 2.7780 0.7880 0.7634 0.7670 0.7873 1.8298 2.0444 0.8088 1.4094 1.4085 3.3538 3.4748 2.0026 1.3990 1.5927 1.1328 1.0978 1.1178 1.1175 0.9640 0.9459 2.2198 3.0337 1.1736 1.3480 1.4787 1.3067 1.3462 2.0471 2.3783 1.5721 2.1859 3.9518 1.5339 1.7319 1.5544 5.1566 5.1551 1.3128 1.3135 1.3556 1.3562 1.4301 1.4124 3.3146 2.8461 3.9956 10.9300 7.5944 7.7678 14.6356 13.1901 10.1801 9.5434 5.7219 5.4708 5.4729 5.6403 5.6420 6.1264 6.1270 6.1838 6.1849 6.2636 6.2662 6.2228 6.2811 6.3844 6.4009 6.4393 6.5125 6.5296 6.5668 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