Gaussian 09 GINC-KIMIK2066 CBGUSER 000003383 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2109999999998 0 1 AuxInfo=1/0/N:23,24,16,22,18,20,12,13,15,17,19,21,9,14,7,8,10,11,6,25,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:37OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s7;s8;s9;s10;s9;s11;s12;s2s15s18;s13;s3s17s20;s14;s16;s22s23;s4s5s14;s12;s13;s15;s16;s17;s18;s20;s22;s23;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17059.inp" -scrdir="/scratch/" chk=000003383.chk nprocshared=4 mem=3GB #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 000003383 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 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 22 22 23 23 24 10 11 19 36 21 25 37 25 7 8 9 10 12 11 13 14 16 15 17 18 26 20 27 22 25 19 28 23 29 21 30 19 31 21 32 24 33 24 34 35 1.3685 1.3872 1.3603 0.9727 1.2259 1.3597 0.9811 1.2331 1.4855 1.361 1.4675 1.3948 1.4047 1.4721 1.4698 1.3896 1.3903 1.3985 1.3409 1.3978 1.0871 1.3387 1.0845 1.3949 1.4585 1.3914 1.0873 1.3949 1.0873 1.4821 1.0849 1.3913 1.0868 1.4803 1.0838 1.3949 1.0868 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 19 25 7 7 8 6 6 10 6 6 11 6 6 14 1 1 7 1 1 8 7 7 18 8 8 20 9 9 22 10 10 19 9 9 23 11 11 21 12 12 19 2 2 15 13 13 21 3 3 17 14 14 24 16 16 24 22 22 23 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 36 37 8 9 9 10 12 12 11 13 13 14 16 16 7 15 15 8 17 17 18 26 26 20 27 27 22 25 25 19 28 28 23 29 29 21 30 30 19 31 31 15 18 18 21 32 32 17 20 20 24 33 33 24 34 34 23 35 35 5 14 14 119.4664 108.9054 111.852 117.6083 122.6994 119.6923 119.6319 122.3426 118.0255 120.5423 122.2264 117.2313 121.1453 118.1561 120.6985 122.3753 116.3315 121.2932 120.3757 118.2746 121.3497 120.9221 121.3142 117.7637 122.2899 120.4716 117.2384 119.6574 122.0786 118.264 119.9623 120.0991 119.9386 119.6436 121.2961 119.0602 121.2107 121.5254 117.2639 120.1223 119.1637 120.7139 120.1694 120.156 119.6747 120.4754 121.4647 118.0599 121.2784 121.2786 117.443 120.0019 121.9027 118.0895 120.0002 120.0082 119.9916 119.9983 120.0267 119.9747 122.4093 112.3244 125.2662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 36 36 37 37 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 6 6 16 16 6 6 14 14 1 1 7 7 1 1 8 8 7 7 26 26 8 8 27 27 9 9 25 25 9 9 22 22 10 10 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 16 16 34 34 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 10 10 11 11 19 19 25 25 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 19 19 19 19 23 23 23 23 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 7 15 8 17 15 18 5 14 10 12 10 12 11 13 11 13 14 16 14 16 1 15 1 15 18 26 18 26 1 17 1 17 20 27 20 27 22 25 22 25 23 29 23 29 19 28 19 28 21 30 21 30 19 31 19 31 21 32 21 32 24 33 24 33 4 5 4 5 2 18 2 18 24 34 24 34 3 20 3 20 2 15 2 15 3 17 3 17 23 35 23 35 22 35 22 35 0.0692 -179.9232 -0.0512 179.9625 -179.9938 -0.0151 -0.0101 -179.9481 -0.0492 179.9312 -179.9838 -0.0034 0.0658 -179.9095 -179.9975 0.0272 89.9882 -90.0028 -89.9451 90.0639 -0.0194 179.9726 179.9993 -0.0086 -179.9658 -0.0238 0.0149 179.9569 -0.0181 179.9677 179.9584 -0.0558 -179.9874 0.0658 0.0365 -179.9103 -179.9958 0.039 -0.0049 -179.9702 179.9926 0.0496 0.0016 -179.9414 179.9867 -0.0023 -0.0058 -179.9948 -179.9768 -0.0101 0.0371 -179.9962 -0.0067 179.9846 -179.9507 0.0407 0.0006 -179.974 179.9491 -0.0256 0.0109 179.1157 179.9775 -0.9177 149.9042 -30.0318 -30.0616 150.0025 179.993 0.0142 -0.018 -179.9968 -0.0041 -179.9386 179.9402 0.0057 179.9606 0.0015 -0.0075 -179.9666 -179.9868 -0.008 0.022 -179.9993 -179.9799 -0.0208 -0.0044 179.9547 -0.0134 179.7956 -179.152 0.6571 0.01 -179.7991 179.9445 0.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 13284 LenP2D= 42774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.33D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00664 0.01128 0.01461 0.01501 0.01706 0.01733 0.01814 0.01825 0.01865 0.01928 0.02004 0.02022 0.02057 0.02070 0.02092 0.02133 0.02138 0.02146 0.02153 0.02158 0.02162 0.02167 0.02171 0.02183 0.02186 0.02200 0.02209 0.02218 0.02227 0.02260 0.02311 0.03975 0.04309 0.14737 0.15994 0.15998 0.16000 0.16000 0.16000 0.16004 0.16006 0.16026 0.16069 0.16262 0.16431 0.20827 0.22022 0.22462 0.22531 0.22720 0.23613 0.23996 0.24544 0.24596 0.24769 0.24827 0.24989 0.24994 0.25007 0.25056 0.25158 0.25562 0.25659 0.29195 0.32077 0.32839 0.33626 0.34199 0.35124 0.35138 0.35165 0.35203 0.35238 0.35272 0.35297 0.35359 0.35436 0.35513 0.35785 0.36547 0.37757 0.40723 0.41797 0.42493 0.43020 0.45065 0.45164 0.46082 0.46356 0.46472 0.46781 0.46972 0.47496 0.48815 0.49579 0.51283 0.51553 0.52620 0.52873 0.53396 0.53628 0.59113 0.84630 0.91110 RFO step: Lambda=-1.36097147D-06. 1 2 3 0.00147555 0.00000248 0.00000000 0.00000453 0.00000407 0.00000407 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 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 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 2.63742 2.67681 2.64168 1.86981 2.42681 2.65536 1.87972 2.36900 2.74434 2.64591 2.83799 2.70507 2.69140 2.76252 2.74833 2.70098 2.67917 2.65216 2.59999 2.64886 2.06804 2.59937 2.06988 2.68503 2.81824 2.66242 2.06331 2.66892 2.06926 2.77138 2.06600 2.69122 2.07270 2.80260 2.07047 2.66145 2.06533 2.67181 2.06982 2.06893 2.09849 1.94348 1.89545 2.08650 2.08518 2.10925 2.07824 2.16059 2.04434 2.09969 2.15713 2.02624 2.15944 2.05626 2.06748 2.11834 2.02696 2.13788 2.08473 2.04488 2.15358 2.12073 2.07681 2.08565 2.12327 2.05820 2.10172 2.09463 2.09830 2.09016 2.06912 2.10625 2.10782 2.11599 2.07218 2.09501 2.10588 2.10999 2.06731 2.08445 2.09908 2.09965 2.03415 2.13920 2.10984 2.13230 2.12248 2.02840 2.13935 2.11878 2.02505 2.10649 2.06803 2.10867 2.09463 2.08937 2.09918 2.08714 2.09562 2.10041 2.11511 1.95908 2.20899 -0.00816 3.13015 0.01047 -3.13111 3.13243 -0.01201 0.01075 -3.13078 0.02899 -3.11765 3.09916 -0.04749 -0.02688 3.13308 -3.09604 0.06393 1.50199 -1.63603 -1.71199 1.43318 -0.01151 3.13358 3.13480 -0.00330 -3.13380 0.00843 0.00283 -3.13812 0.00735 -3.13426 3.13190 -0.00971 3.13179 -0.00755 0.00786 -3.13148 -3.13879 0.01793 -0.00079 -3.12726 3.13573 -0.00843 -0.00248 3.13655 -3.13819 0.00614 0.00008 -3.13878 -3.13801 0.00007 0.00359 -3.14151 0.00078 3.14041 -3.14146 -0.00182 -0.00020 -3.13951 3.13909 -0.00022 0.00463 -3.13253 3.13117 -0.00599 3.10060 -0.04093 -0.02590 3.11575 -3.14066 0.00372 -0.00181 -3.14061 0.00198 3.14006 -3.13702 0.00107 -3.13773 0.00434 0.00729 -3.13383 3.14038 -0.00417 0.00075 3.13938 3.13599 -0.00606 -0.00777 3.13336 -0.00515 -3.14088 3.13190 -0.00382 0.00186 3.13757 -3.13620 -0.00049 0.00015 0.00010 0.00010 0.00001 0.00056 0.00022 0.00002 -0.00014 -0.00018 0.00001 -0.00006 0.00009 0.00002 -0.00009 -0.00006 -0.00006 -0.00002 -0.00006 0.00007 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00016 -0.00002 -0.00004 -0.00002 -0.00009 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00007 -0.00006 -0.00005 0.00006 -0.00008 0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00004 -0.00009 0.00011 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00006 0.00002 0.00005 0.00003 -0.00019 0.00016 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00009 -0.00003 0.00011 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00009 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00005 0.00008 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00039 0.00042 0.00042 0.00011 0.00083 0.00055 0.00018 -0.00006 -0.00048 0.00031 0.00006 0.00053 0.00029 -0.00036 -0.00015 0.00007 0.00010 -0.00017 0.00021 -0.00023 0.00005 0.00011 -0.00004 -0.00006 0.00008 0.00006 -0.00007 -0.00013 0.00005 -0.00055 -0.00004 -0.00010 -0.00007 -0.00034 -0.00001 -0.00004 -0.00002 -0.00005 0.00000 0.00000 -0.00015 -0.00027 -0.00036 0.00043 -0.00022 -0.00018 -0.00009 0.00059 -0.00051 -0.00030 0.00015 0.00015 -0.00007 0.00036 -0.00031 -0.00015 -0.00022 0.00037 0.00027 -0.00047 0.00020 0.00029 -0.00055 0.00026 -0.00034 0.00000 0.00034 0.00026 -0.00071 0.00039 -0.00034 0.00028 0.00006 0.00009 -0.00026 0.00017 -0.00044 -0.00025 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0.00030 0.00060 0.00051 0.00082 0.00012 -0.00005 -0.00001 -0.00002 0.00020 0.00005 -0.00006 -0.00012 -0.00020 -0.00008 -0.00025 -0.00009 -0.00010 -0.00006 -0.00001 -0.00004 -0.00008 0.00000 0.00007 0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00008 -0.00001 0.00000 0.00002 -0.00001 -0.00015 -0.00003 -0.00002 0.00000 -0.00009 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00009 -0.00012 -0.00016 -0.00011 -0.00016 0.00027 0.00007 -0.00015 0.00008 0.00015 -0.00016 0.00002 -0.00025 0.00025 0.00000 0.00003 -0.00002 -0.00001 -0.00006 0.00003 0.00003 -0.00008 0.00011 -0.00003 -0.00005 0.00008 -0.00002 0.00005 0.00006 -0.00011 0.00000 -0.00005 0.00006 -0.00003 0.00008 -0.00005 -0.00011 -0.00012 0.00022 0.00005 -0.00016 0.00011 0.00008 -0.00004 -0.00004 -0.00001 0.00003 -0.00003 0.00000 -0.00011 0.00012 -0.00002 0.00017 -0.00015 0.00006 -0.00004 -0.00002 -0.00006 0.00005 0.00001 0.00012 -0.00022 0.00010 -0.00030 -0.00010 0.00049 0.00066 0.00013 0.00023 0.00019 0.00007 0.00012 0.00008 0.00005 0.00002 0.00008 -0.00056 0.00016 -0.00048 -0.00198 -0.00168 -0.00206 -0.00176 -0.00001 -0.00023 0.00002 -0.00019 0.00024 -0.00002 0.00021 -0.00005 -0.00038 -0.00057 0.00021 0.00002 0.00038 0.00066 -0.00024 0.00004 -0.00006 -0.00006 -0.00036 -0.00035 0.00006 -0.00024 0.00034 0.00004 -0.00012 -0.00012 0.00008 0.00008 -0.00005 -0.00012 0.00013 0.00006 -0.00012 -0.00007 0.00014 0.00019 0.00030 0.00018 0.00001 -0.00010 0.00035 -0.00017 0.00034 -0.00018 -0.00350 -0.00363 -0.00349 -0.00363 0.00011 0.00002 0.00011 0.00002 -0.00030 -0.00023 0.00001 0.00008 -0.00009 -0.00008 -0.00002 -0.00001 -0.00010 0.00000 -0.00015 -0.00005 -0.00013 -0.00013 -0.00002 -0.00002 -0.00030 -0.00046 0.00023 0.00007 0.00028 0.00043 0.00020 0.00036 0.00051 0.00037 0.00041 0.00008 0.00103 0.00060 0.00011 -0.00018 -0.00068 0.00023 -0.00019 0.00044 0.00019 -0.00041 -0.00017 0.00003 0.00002 -0.00017 0.00027 -0.00019 0.00007 0.00009 -0.00002 -0.00007 0.00016 0.00005 -0.00008 -0.00011 0.00005 -0.00070 -0.00007 -0.00012 -0.00007 -0.00044 -0.00003 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00024 -0.00039 -0.00051 0.00032 -0.00038 0.00009 -0.00002 0.00044 -0.00043 -0.00015 -0.00001 0.00017 -0.00031 0.00062 -0.00031 -0.00012 -0.00024 0.00036 0.00021 -0.00044 0.00023 0.00022 -0.00044 0.00023 -0.00039 0.00008 0.00031 0.00032 -0.00062 0.00031 -0.00035 0.00023 0.00012 0.00006 -0.00018 0.00012 -0.00055 -0.00037 0.00091 -0.00009 0.00024 -0.00015 -0.00032 0.00003 0.00029 0.00004 -0.00002 -0.00001 0.00009 -0.00059 0.00050 -0.00012 -0.00040 0.00052 0.00017 -0.00018 0.00001 -0.00012 0.00010 0.00002 -0.00008 0.00006 0.00002 -0.00041 0.00010 0.00063 0.00057 0.00011 0.00029 -0.00048 -0.00061 -0.00007 -0.00070 0.00031 -0.00032 0.00030 -0.00025 -0.00007 -0.00061 -0.00022 0.00030 0.00018 0.00069 0.00012 -0.00042 0.00072 0.00017 0.00039 0.00025 -0.00024 -0.00037 -0.00059 -0.00052 -0.00009 -0.00002 0.00043 0.00030 -0.00009 -0.00022 0.00060 -0.00040 0.00009 -0.00091 -0.00064 -0.00124 -0.00016 -0.00076 -0.00054 -0.00041 -0.00003 0.00011 0.00004 0.00002 -0.00003 -0.00004 0.00016 0.00007 0.00029 0.00021 0.00024 -0.00001 0.00038 0.00013 0.00032 0.00020 0.00131 0.00118 -0.00407 -0.00421 -0.00506 -0.00520 0.00012 -0.00006 -0.00002 -0.00020 -0.00017 -0.00031 0.00044 0.00030 -0.00045 0.00016 -0.00043 0.00018 -0.00019 0.00000 -0.00010 0.00008 0.00033 -0.00027 0.00056 -0.00004 -0.00065 -0.00111 -0.00053 -0.00099 0.00057 0.00104 0.00071 0.00118 2.63793 2.67718 2.64209 1.86989 2.42784 2.65596 1.87983 2.36882 2.74365 2.64615 2.83781 2.70552 2.69158 2.76211 2.74816 2.70101 2.67919 2.65199 2.60027 2.64867 2.06812 2.59946 2.06985 2.68495 2.81840 2.66247 2.06323 2.66882 2.06930 2.77068 2.06593 2.69110 2.07264 2.80216 2.07044 2.66144 2.06530 2.67177 2.06982 2.06891 2.09825 1.94309 1.89494 2.08683 2.08480 2.10933 2.07823 2.16103 2.04391 2.09954 2.15712 2.02640 2.15913 2.05688 2.06717 2.11822 2.02672 2.13825 2.08494 2.04444 2.15381 2.12094 2.07637 2.08587 2.12288 2.05827 2.10203 2.09495 2.09768 2.09047 2.06877 2.10647 2.10794 2.11605 2.07200 2.09513 2.10533 2.10962 2.06822 2.08436 2.09932 2.09951 2.03383 2.13922 2.11013 2.13234 2.12246 2.02839 2.13944 2.11819 2.02556 2.10636 2.06762 2.10919 2.09480 2.08918 2.09920 2.08702 2.09572 2.10043 2.11504 1.95914 2.20901 -0.00856 3.13025 0.01110 -3.13054 3.13254 -0.01171 0.01028 -3.13139 0.02893 -3.11836 3.09947 -0.04781 -0.02659 3.13284 -3.09611 0.06332 1.50177 -1.63574 -1.71181 1.43387 -0.01139 3.13316 3.13552 -0.00312 -3.13341 0.00869 0.00259 -3.13850 0.00676 -3.13478 3.13181 -0.00973 3.13222 -0.00726 0.00777 -3.13170 -3.13819 0.01753 -0.00071 -3.12817 3.13508 -0.00967 -0.00264 3.13579 -3.13873 0.00573 0.00005 -3.13867 -3.13798 0.00009 0.00357 -3.14155 0.00093 3.14048 -3.14117 -0.00162 0.00004 -3.13951 3.13946 -0.00009 0.00495 -3.13233 3.13247 -0.00481 3.09654 -0.04514 -0.03096 3.11055 -3.14055 0.00366 -0.00183 -3.14081 0.00181 3.13975 -3.13658 0.00136 -3.13817 0.00450 0.00686 -3.13365 3.14019 -0.00417 0.00064 3.13946 3.13633 -0.00634 -0.00721 3.13332 -0.00580 3.14120 3.13138 -0.00481 0.00243 3.13861 -3.13549 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000061 0.009508 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620620e-06 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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 22 22 23 23 24 10 11 19 36 21 25 37 25 7 8 9 10 12 11 13 14 16 15 17 18 26 20 27 22 25 19 28 23 29 21 30 19 31 21 32 24 33 24 34 35 1.3957 1.4165 1.3979 0.9895 1.2842 1.4052 0.9947 1.2536 1.4522 1.4002 1.5018 1.4315 1.4242 1.4619 1.4544 1.4293 1.4178 1.4035 1.3759 1.4017 1.0944 1.3755 1.0953 1.4209 1.4913 1.4089 1.0919 1.4123 1.095 1.4665 1.0933 1.4241 1.0968 1.4831 1.0956 1.4084 1.0929 1.4139 1.0953 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 19 25 7 7 8 6 6 10 6 6 11 6 6 14 1 1 7 1 1 8 7 7 18 8 8 20 9 9 22 10 10 19 9 9 23 11 11 21 12 12 19 2 2 15 13 13 21 3 3 17 14 14 24 16 16 24 22 22 23 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 36 37 8 9 9 10 12 12 11 13 13 14 16 16 7 15 15 8 17 17 18 26 26 20 27 27 22 25 25 19 28 28 23 29 29 21 30 30 19 31 31 15 18 18 21 32 32 17 20 20 24 33 33 24 34 34 23 35 35 5 14 14 120.2345 111.3531 108.6012 119.5479 119.4721 120.851 119.0745 123.7927 117.1323 120.3033 123.5942 116.0948 123.7265 117.8152 118.4579 121.372 116.1361 122.4916 119.446 117.1629 123.391 121.5088 118.9924 119.4988 121.6545 117.926 120.4194 120.0134 120.2237 119.7573 118.5516 120.679 120.7692 121.2375 118.7269 120.0354 120.658 120.8935 118.4482 119.4305 120.2683 120.3011 116.5482 122.567 120.8847 122.1719 121.6092 116.2188 122.576 121.3971 116.027 120.6927 118.4892 120.8176 120.0133 119.7119 120.2744 119.5844 120.0701 120.3447 121.1871 112.2469 126.566 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 11 11 10 10 36 36 37 37 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 6 6 16 16 6 6 14 14 1 1 7 7 1 1 8 8 7 7 26 26 8 8 27 27 9 9 25 25 9 9 22 22 10 10 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 16 16 34 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 10 10 11 11 19 19 25 25 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 19 19 19 19 23 23 23 23 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 7 15 8 17 15 18 5 14 10 12 10 12 11 13 11 13 14 16 14 16 1 15 1 15 18 26 18 26 1 17 1 17 20 27 20 27 22 25 22 25 23 29 23 29 19 28 19 28 21 30 21 30 19 31 19 31 21 32 21 32 24 33 24 33 4 5 4 5 2 18 2 18 24 34 24 34 3 20 3 20 2 15 2 15 3 17 3 17 23 35 23 35 22 35 22 -0.4673 179.3446 0.5999 -179.3993 179.4749 -0.688 0.6162 -179.3807 1.6612 -178.6284 177.5687 -2.7209 -1.5403 179.5125 -177.39 3.6628 86.0575 -93.7377 -98.0896 82.1152 -0.6595 179.5408 179.6109 -0.1888 -179.5535 0.4832 0.1621 -179.8012 0.4212 -179.5797 179.4447 -0.5562 179.4383 -0.4328 0.4504 -179.4206 -179.8395 1.0272 -0.0455 -179.1788 179.664 -0.4829 -0.1422 179.7109 -179.8051 0.3519 0.0044 -179.8386 -179.795 0.004 0.2059 -179.9951 0.0445 179.9324 -179.9924 -0.1045 -0.0114 -179.8804 179.8565 -0.0125 0.2652 -179.4807 179.4026 -0.3434 177.6516 -2.3451 -1.4839 178.5194 -179.9467 0.2133 -0.1038 -179.9438 0.1134 179.9122 -179.7378 0.061 -179.7785 0.2485 0.4177 -179.5553 179.9308 -0.239 0.0429 179.8731 179.6792 -0.3474 -0.4452 179.5282 -0.2951 180.041 179.4449 -0.219 0.1065 179.7695 -179.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2109999999998 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3.455824 5.543749 7.505724 1.096828 2.192580 8.383134 8.589301 6.195713 6.315596 6.613655 5.500581 2.493448 7.372906 4.361533 5.664016 7.904651 0.000000 5.333724 9.841624 2.638601 6.791627 5.718186 4.672588 5.931889 3.474778 5.018890 6.172578 3.917492 7.200054 2.161554 5.604565 7.530582 5.332212 3.479765 8.397295 8.533820 1.095645 2.199026 6.379464 6.144434 6.629017 5.872701 7.369494 2.504401 7.927156 5.281168 4.384012 9.354705 0.000000 7.469591 8.925422 9.076456 2.320106 3.956488 4.747579 5.518072 5.598199 3.448523 6.857462 6.950857 5.358837 5.546049 2.166737 7.837916 3.908369 7.967886 6.544608 7.692307 6.753957 7.947930 1.092926 3.436570 2.180634 2.703104 4.518586 4.733354 8.848797 5.003332 8.964739 6.750592 7.038158 0.000000 7.263459 8.965762 8.650323 6.081053 6.253808 4.674754 5.489111 5.374877 3.452428 6.749934 6.685180 5.468045 5.264844 3.926944 7.766448 2.174354 7.628335 6.662398 7.719515 6.397342 7.563340 3.434354 1.095302 2.181771 5.418149 4.740602 4.505241 8.735480 2.503299 8.616176 6.949786 6.664785 4.348243 0.000000 8.308007 9.755852 9.681356 4.758110 5.850193 5.449775 6.292222 6.280203 3.949630 7.695270 7.715374 6.081278 6.082012 3.449647 8.701795 3.441871 8.707156 7.289952 8.515661 7.274384 8.577950 2.174254 2.182129 1.094828 4.692281 5.133362 5.132025 9.742282 4.347653 9.748790 7.427067 7.445526 2.516885 2.519158 0.000000 5.594780 0.989459 10.389865 8.231437 6.729322 6.162546 4.719728 7.063859 6.906587 4.398281 6.829947 3.929608 8.496125 7.415208 3.234586 7.489059 7.976938 2.540146 1.985063 9.451833 9.290501 8.389945 8.449684 8.865213 7.291455 4.652314 8.909972 3.584561 7.406281 8.055443 2.381962 10.511793 8.949188 9.054437 9.736256 0.000000 6.724034 8.181469 8.538033 0.994706 2.375180 4.905291 5.349576 5.503212 4.479125 6.254586 6.408136 5.408639 5.723210 3.259940 7.067303 5.695692 7.306321 6.315794 7.083926 6.697030 7.494595 3.721427 5.968693 5.129445 1.963564 5.059697 5.385258 7.885590 6.629121 8.100506 6.673706 7.145751 3.279880 7.044208 5.745952 8.331397 0.000000 0.2234469 0.2199620 0.1358018 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= 265 265 265 265 265 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 13200 LenP2D= 42325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.77D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1143.55342147068 -1143.55852486525 -0.005103394572 -1143.20179818102 0.356726684234 -1143.67542345980 -0.473625278784 -1143.84103805402 -0.165614594217 -1143.88653135278 -0.045493298758 -1143.98158888819 -0.095057535408 -1143.98500455859 -0.003415670405 -1143.98657060353 -0.001566044937 -1143.98717642436 -0.000605820832 -1143.98725362778 -0.000077203421 -1143.98726920039 -0.000015572610 -1143.98727513631 -0.000005935916 -1143.98713202628 0.000143110031 -1143.98713953012 -0.000007503847 -1143.98712708306 0.000012447061 -1143.98714028447 -0.000013201410 -1143.98714101063 -0.000000726159 -1143.98714101354 -0.000000002910 -1143.98714101392 -0.000000000382 -1143.98714101402 -0.000000000097 -1143.98714101402 -0.000000000001 -1143.98714101 22 1.140212021734e+03 -6.825698690842e+03 2.464242032850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15977140e-01 -3.95055977e+00 4.73336143e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 6 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 -0.006675144 0.012265544 -0.001896685 -0.025571447 0.011930473 -0.003621336 0.018942037 0.074743069 -0.005494298 0.028372024 -0.007492726 -0.008734821 -0.029907755 0.011574287 -0.013341204 -0.036258131 -0.008849804 -0.005609345 0.042261138 -0.011526202 0.007843976 0.012074922 0.026161148 0.000169082 -0.022444311 0.005638553 0.004454578 -0.021607550 -0.004679554 -0.001721453 0.016070017 -0.021261228 0.003781697 -0.006911063 -0.009927347 0.000724671 -0.013658450 -0.024789891 0.000612887 0.013897261 -0.010232335 -0.006459244 -0.007928732 0.015009280 -0.002186099 0.001896230 -0.003016983 0.014014854 0.015040887 0.025811944 -0.000870976 0.020401907 -0.015617427 0.003866840 0.011661760 0.007086265 0.000349945 -0.004454415 0.022993225 -0.002739467 -0.020606180 -0.055740142 0.003420436 0.013705538 -0.013089256 0.001426317 0.003805930 -0.002974958 0.011704154 0.007396749 -0.008566397 0.000822634 -0.003798804 0.001305965 0.006727107 0.006271947 -0.000927475 0.000427971 0.000336032 -0.010786001 0.001281943 -0.001737143 0.003518414 -0.000630351 -0.003926040 0.004240724 0.001278163 -0.003554240 0.004499525 -0.000920718 -0.002886416 -0.007152418 0.000281952 0.006313509 0.005327239 0.000106575 0.000297819 0.001948186 -0.006569683 0.001633862 -0.001272246 0.006094568 0.004243948 -0.004391698 0.000742696 -0.008011485 -0.014341455 0.000484700 -0.004686209 0.002581701 -0.009822068 0.074743069 0.014820857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.01354198886 -1144.01370391360 -0.000161924742 -1144.01367265103 0.000031262570 -1144.01370763796 -0.000034986928 -1144.01372528312 -0.000017645162 -1144.01372332370 0.000001959414 -1144.01371595411 0.000007369593 -1144.01372937846 -0.000013424344 -1144.01373114937 -0.000001770910 -1144.01373115622 -0.000000006853 -1144.01373115708 -0.000000000857 -1144.01373115726 -0.000000000189 -1144.01373115729 -0.000000000022 -1144.01373116 13 1.138616173401e+03 -6.756947122311e+03 2.430819146046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834338 -18.826014 -18.818091 -18.782817 -18.716878 -10.056267 -9.998064 -9.997293 -9.985143 -9.961004 -9.959739 -9.959358 -9.958169 -9.943877 -9.943739 -9.942347 -9.941091 -9.940260 -9.939704 -9.936526 -9.932892 -9.924683 -9.920989 -9.907756 -9.897057 -1.032648 -1.019674 -0.997499 -0.951854 -0.905254 -0.826875 -0.807663 -0.792546 -0.748768 -0.728020 -0.718992 -0.709437 -0.686783 -0.677163 -0.632450 -0.612136 -0.601290 -0.590376 -0.575468 -0.557070 -0.550307 -0.536344 -0.501001 -0.499215 -0.488045 -0.467804 -0.453518 -0.448681 -0.440408 -0.428434 -0.427909 -0.420138 -0.416741 -0.412782 -0.410012 -0.407447 -0.399457 -0.389224 -0.376090 -0.374268 -0.364678 -0.362597 -0.350630 -0.347757 -0.342022 -0.338432 -0.333562 -0.324013 -0.321905 -0.320421 -0.301158 -0.297140 -0.291817 -0.264157 -0.260299 -0.257256 -0.252031 -0.237625 -0.217788 -0.185561 -0.174280 -0.117988 -0.111669 -0.073896 -0.058402 -0.044309 -0.031678 -0.020111 0.011464 0.011927 0.024952 0.050356 0.074860 0.076964 0.080838 0.086553 0.102683 0.108264 0.110984 0.115344 0.126045 0.128508 0.132752 0.137675 0.138878 0.149534 0.153565 0.159316 0.174497 0.176077 0.184271 0.184742 0.188485 0.195344 0.203791 0.206021 0.217638 0.230471 0.234464 0.236368 0.243149 0.250288 0.258214 0.260127 0.264725 0.272590 0.281687 0.284979 0.289879 0.293615 0.302193 0.310472 0.319952 0.322383 0.324073 0.328142 0.330687 0.331997 0.339676 0.340774 0.349187 0.352539 0.356104 0.366029 0.369842 0.372116 0.376596 0.380265 0.380916 0.385016 0.393054 0.398925 0.405640 0.406704 0.411060 0.418792 0.421013 0.435875 0.439303 0.442564 0.455113 0.461760 0.472410 0.480397 0.484557 0.498696 0.501057 0.509790 0.513715 0.518172 0.531305 0.536023 0.549626 0.565501 0.568386 0.578612 0.587647 0.597969 0.607601 0.610773 0.613205 0.614682 0.623151 0.640922 0.651084 0.670861 0.675096 0.682569 0.691273 0.711048 0.713891 0.718421 0.733408 0.744807 0.753680 0.770385 0.782850 0.790098 0.812977 0.821501 0.844206 0.852817 0.856881 0.870061 0.881475 0.892804 0.901900 0.908123 0.920452 0.939050 0.945306 0.969290 0.978880 0.985368 0.996063 1.009492 1.012836 1.015944 1.023871 1.054823 1.064935 1.068892 1.096182 1.118193 1.129188 1.137035 1.157160 1.200762 1.210965 1.221990 1.239965 1.246808 1.303069 1.319907 1.334376 1.358385 1.445619 1.472927 1.484168 1.614459 1.687493 1.719578 1.757710 1.787402 22.221876 22.399416 22.431040 22.474812 22.501289 22.540265 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-0.12339 -0.13983 0.22192 1.17424 0.81380 0.74568 0.46371 0.90133 0.91364 0.82687 -0.14159 -0.14058 0.22936 1.17428 0.81376 0.74777 0.49798 0.91210 0.91207 0.80405 -0.13388 -0.14703 0.22095 1.17435 0.81369 0.74740 0.51176 0.83348 0.83799 0.92235 0.03477 0.02722 -0.10287 1.17441 0.81372 0.77121 0.34755 0.95968 0.76612 0.81229 -0.08441 0.06740 0.18594 1.17445 0.81369 0.77260 0.33858 0.73963 0.96645 0.82297 0.05003 -0.08677 0.20350 1.17437 0.81393 0.75217 0.57678 0.93299 0.92631 0.75471 0.07100 0.11010 0.22402 1.17437 0.81393 0.75310 0.55464 0.90688 0.95014 0.75996 0.08853 0.06651 0.23942 1.17433 0.81381 0.74838 0.49677 0.86437 0.86868 0.87897 0.04678 0.03399 -0.01755 1.17424 0.81407 0.74208 0.57420 0.92013 0.92260 0.81908 0.17089 0.12725 0.24319 1.17439 0.81395 0.75378 0.55344 0.83822 0.84934 0.92418 0.16323 0.16703 0.13140 1.17430 0.81401 0.74357 0.58720 0.92453 0.91516 0.80319 0.16433 0.14749 0.25437 1.17430 0.81413 0.74119 0.55373 0.91036 0.91620 0.81547 0.09815 0.13229 0.27549 1.17448 0.81400 0.77735 0.33522 0.76782 0.95858 0.79348 -0.02203 -0.11213 0.19288 1.17445 0.81396 0.75659 0.57722 0.93537 0.92128 0.73567 0.18046 0.03039 0.23842 1.17455 0.81397 0.78528 0.34735 0.91303 0.86360 0.72312 0.00374 0.03474 0.18543 1.17440 0.81395 0.75454 0.58074 0.82167 0.83167 0.95076 0.16488 0.17494 0.06458 1.17444 0.81411 0.75912 0.53494 0.82217 0.82781 0.94566 0.11891 0.10019 0.12752 1.17441 0.81413 0.75464 0.55074 0.84459 0.85077 0.91247 0.18461 0.17361 -0.03443 1.17462 0.81372 0.80202 0.27167 0.77997 0.77211 0.89077 0.13139 0.13498 0.14903 0.51420 0.23651 0.51428 0.24145 0.50517 0.20328 0.51348 0.22056 0.50653 0.21293 0.51238 0.26086 0.51061 0.23972 0.51046 0.20267 0.51418 0.24350 0.51419 0.24472 0.48281 0.15461 0.47051 0.13791 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 O O O O O C 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 -0.263229 -0.415679 -0.259475 -0.441234 -0.227975 0.252481 0.213533 0.197930 0.199856 0.186095 0.204884 -0.336383 -0.307496 0.091463 -0.507729 -0.368966 -0.528160 -0.431305 0.320365 -0.363806 0.155187 -0.332137 -0.224873 -0.225540 0.079716 0.249286 0.244275 0.291550 0.265958 0.280541 0.226760 0.249662 0.286864 0.242320 0.241095 0.362580 0.391583 0.00000 -9.11169102e-02 -4.47842064e+00 4.22345580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2316 -11.3830 1.0735 11.4359 -127.0257 -166.1381 -133.2999 -4.7703 0.8714 -1.2318 15.1289 -23.9835 8.8547 -4.7703 0.8714 -1.2318 -14.7505 -290.3740 -32.9762 -90.9644 -93.2415 6.4276 35.3305 -30.2346 -9.8546 -8.2708 -4567.2987 -6165.6562 -887.7373 306.7260 -10.2619 -305.9277 -177.1571 -105.0900 -30.3056 -1281.4787 -968.0824 -957.4981 -74.0554 14.1676 -65.4524 0 -1144.0137312 8.529E-9 1.301E-4 11.2479541,-17.8311807,6.5832266,-3.5465873,0.6478933,-0.9158028 C01 [X(C20H12O5)] -0.0911169 -4.4784206 0.4223456 @ -0.000090988 0.000172660 -0.000059766 -0.000128487 0.000043118 -0.000018190 0.000175110 0.000534465 -0.000031978 0.000140805 -0.000111361 -0.000161399 0.000079445 -0.000105792 0.000035884 -0.000136283 -0.000031029 -0.000030958 0.000345984 -0.000040255 0.000039293 -0.000011637 0.000154249 -0.000041401 -0.000065575 0.000101749 0.000009652 -0.000159929 -0.000171945 0.000036136 0.000204341 -0.000184735 0.000044102 -0.000140304 -0.000015604 -0.000033132 0.000017268 -0.000073489 -0.000002703 0.000076098 -0.000059572 0.000045697 -0.000027682 0.000101329 -0.000008463 0.000031631 -0.000098681 -0.000007060 0.000111159 0.000292273 -0.000016388 0.000009098 0.000002496 0.000002753 0.000204966 -0.000064685 0.000028873 -0.000044821 0.000126903 -0.000042638 -0.000266712 -0.000792659 0.000070495 0.000032711 -0.000050611 0.000045069 -0.000015413 0.000008721 -0.000053975 0.000000131 0.000011434 0.000015892 -0.000288977 0.000235650 0.000115724 0.000039275 0.000005411 -0.000003153 -0.000008743 -0.000011357 0.000005537 0.000009681 -0.000010161 0.000008053 0.000004551 0.000028674 -0.000005765 -0.000028689 -0.000061117 -0.000000090 -0.000008658 0.000023319 0.000008435 -0.000007900 -0.000005588 -0.000003021 -0.000024742 0.000041954 -0.000003224 0.000007679 0.000019643 0.000001660 -0.000028955 -0.000018036 0.000003829 0.000026500 -0.000013576 0.000014425 -0.000031939 0.000016206 -0.000008206 320.2109999999998 AuxInfo=1/0/N:23,24,16,22,18,20,12,13,15,17,19,21,9,14,7,8,10,11,6,25,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:37OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s7;s8;s9;s10;s9;s11;s12;s2s15s18;s13;s3s17s20;s14;s16;s22s23;s4s5s14;s12;s13;s15;s16;s17;s18;s20;s22;s23;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000003383 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:23,24,16,22,18,20,12,13,15,17,19,21,9,14,7,8,10,11,6,25,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:37OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s7;s8;s9;s10;s9;s11;s12;s2s15s18;s13;s3s17s20;s14;s16;s22s23;s4s5s14;s12;s13;s15;s16;s17;s18;s20;s22;s23;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12359.inp" -scrdir="/scratch/" chk=000003383-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 000003383 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 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 (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| 0.000830 0.000135 0.102467 0.028416 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.487980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2043.4980975962 274 648 274 86 86 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 37 37 37 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 0 320.2109999999998 AuxInfo=1/0/N:23,24,16,22,18,20,12,13,15,17,19,21,9,14,7,8,10,11,6,25,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:37OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s7;s8;s9;s10;s9;s11;s12;s2s15s18;s13;s3s17s20;s14;s16;s22s23;s4s5s14;s12;s13;s15;s16;s17;s18;s20;s22;s23;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762253 0.000000 4.797068 9.553984 0.000000 6.572703 8.103832 8.386022 0.000000 4.352747 6.384287 6.728028 2.317407 0.000000 2.864831 5.692887 5.612058 4.407830 2.788023 0.000000 2.465173 4.242893 6.424984 4.977958 3.161106 1.452240 0.000000 2.485861 6.446916 4.212528 5.111159 3.353637 1.400156 2.464741 0.000000 4.365582 6.616678 6.539370 3.734889 2.966800 1.501802 2.551567 2.524374 0.000000 1.395662 3.671645 6.053288 6.049756 3.940300 2.485656 1.431463 2.838761 3.857003 0.000000 1.416507 6.060787 3.648363 6.184372 4.116569 2.482552 2.854156 1.461865 3.868123 2.438304 0.000000 3.732227 3.737010 7.843113 4.997340 3.607570 2.537355 1.424225 3.792180 2.986421 2.436598 4.275777 0.000000 3.778623 7.897765 3.664728 5.277575 3.961430 2.515752 3.828449 1.454353 2.977086 4.289859 2.474374 5.050082 0.000000 5.319570 7.224528 7.313809 2.405272 2.454237 2.584942 3.444470 3.512940 1.429297 4.756905 4.835270 3.593944 3.754375 0.000000 2.375553 2.387405 7.170652 6.947861 4.885919 3.791509 2.485390 4.241131 5.036213 1.403460 3.688680 2.836120 5.690281 5.841104 0.000000 5.153205 7.254376 7.010634 4.848647 4.378958 2.500498 3.414622 3.302424 1.417755 4.667324 4.614148 3.683763 3.508646 2.446247 5.786803 0.000000 2.383048 7.140997 2.414131 7.148873 5.136173 3.757267 4.228634 2.498777 5.022387 3.667769 1.375856 5.648376 2.863127 5.935605 4.756701 5.673530 0.000000 4.205392 2.474991 8.745616 6.036038 4.610241 3.815446 2.465752 4.929380 4.388041 2.810724 5.099374 1.401716 6.282824 4.920714 2.464346 5.009417 6.419197 0.000000 3.667087 1.397917 8.442939 6.930990 5.159107 4.297011 2.845949 5.100701 5.237656 2.417604 4.854266 2.440230 6.543564 5.897077 1.408894 5.917834 6.036766 1.424132 0.000000 4.239289 8.763900 2.415188 6.361607 4.998822 3.764355 4.934583 2.471221 4.352404 5.092517 2.822826 6.252318 1.375528 5.072046 6.441502 4.795900 2.501802 7.396762 7.469703 0.000000 3.746260 8.496058 1.284210 7.289318 5.578635 4.327871 5.171320 2.928498 5.287067 4.907265 2.470125 6.582960 2.502804 6.102699 6.110253 5.814225 1.466550 7.531429 7.320449 1.483071 0.000000 6.685868 8.315090 8.379933 2.729565 3.698918 3.871836 4.712431 4.760577 2.468474 6.084187 6.150935 4.632834 4.757502 1.420855 7.118813 2.815637 7.200259 5.904329 7.031820 6.029721 7.215499 0.000000 6.550596 8.335312 8.116389 5.015800 5.176367 3.815551 4.687880 4.607114 2.466070 6.010393 5.976518 4.699886 4.568183 2.831679 7.069294 1.412334 6.983869 5.974228 7.044110 5.800958 6.972889 2.438999 0.000000 7.214305 8.819547 8.746031 4.136962 4.904970 4.355083 5.224084 5.210871 2.854806 6.617768 6.637175 5.105603 5.106654 2.458703 7.656775 2.447721 7.659869 6.372523 7.541803 6.355129 7.604014 1.408379 1.413861 0.000000 5.221315 7.064634 7.313253 1.405153 1.253619 3.014197 3.627333 3.768583 2.532386 4.710782 4.845304 3.836811 4.123598 1.491348 5.701300 3.818456 5.889567 4.986908 5.805986 5.293264 6.146006 2.519200 4.322874 3.817433 0.000000 4.630711 4.630403 8.352083 4.506917 3.626442 2.773651 2.176453 4.161026 2.625101 3.431756 4.940770 1.094361 5.213815 3.009464 3.930477 3.193588 6.309986 2.161740 3.432210 6.519644 7.070431 3.809435 3.955088 4.221548 3.490660 0.000000 4.667049 8.408514 4.560111 4.806828 3.970860 2.749236 4.191733 2.192486 2.609434 4.944510 3.466276 5.209225 1.095332 3.192778 6.340715 2.988273 3.958239 6.544816 7.020501 2.148848 3.498125 3.954961 3.796602 4.220062 3.795334 5.140784 0.000000 2.594421 2.611017 7.196339 7.843037 5.685482 4.659219 3.472372 4.862853 5.997604 2.173838 4.009768 3.927973 6.268328 6.823179 1.091855 6.740447 4.829213 3.456729 2.179694 6.832117 6.267851 8.136301 8.061601 8.685490 6.604837 5.022331 7.035690 0.000000 4.875554 7.108041 6.721307 5.833595 5.058217 2.670328 3.441825 3.255262 2.168267 4.488364 4.372323 3.847481 3.542110 3.435925 5.576585 1.095003 5.365894 5.060584 5.806985 4.695067 5.562347 3.910631 2.177587 3.440185 4.696719 3.581444 3.251392 6.453838 0.000000 2.603862 7.152009 2.681527 8.021996 5.901789 4.634490 4.850842 3.489584 5.988515 3.997235 2.152411 6.228897 3.956347 6.905514 4.831756 6.646769 1.093278 6.807864 6.203530 3.495950 2.207618 8.208824 7.989606 8.690069 6.768486 7.006649 5.051493 4.654464 6.277050 0.000000 5.302015 2.739775 9.815742 6.381501 5.274142 4.706187 3.457801 5.912361 5.030197 3.907536 6.175151 2.172035 7.213369 5.402010 3.455824 5.543750 7.505724 1.096828 2.192580 8.383134 8.589302 6.195713 6.315596 6.613655 5.500582 2.493449 7.372907 4.361534 5.664017 7.904651 0.000000 5.333724 9.841624 2.638600 6.791627 5.718186 4.672588 5.931889 3.474778 5.018890 6.172578 3.917492 7.200055 2.161555 5.604566 7.530582 5.332212 3.479765 8.397295 8.533820 1.095646 2.199026 6.379465 6.144435 6.629017 5.872702 7.369494 2.504401 7.927156 5.281168 4.384012 9.354705 0.000000 7.469591 8.925422 9.076456 2.320107 3.956488 4.747579 5.518072 5.598199 3.448523 6.857462 6.950857 5.358837 5.546049 2.166736 7.837916 3.908369 7.967886 6.544608 7.692307 6.753957 7.947930 1.092926 3.436570 2.180633 2.703104 4.518585 4.733354 8.848797 5.003332 8.964739 6.750592 7.038158 0.000000 7.263458 8.965761 8.650323 6.081052 6.253807 4.674753 5.489110 5.374877 3.452428 6.749933 6.685180 5.468045 5.264843 3.926944 7.766448 2.174353 7.628334 6.662397 7.719514 6.397342 7.563340 3.434353 1.095302 2.181771 5.418148 4.740602 4.505241 8.735480 2.503298 8.616175 6.949786 6.664785 4.348242 0.000000 8.308007 9.755852 9.681357 4.758110 5.850193 5.449776 6.292222 6.280203 3.949631 7.695270 7.715375 6.081278 6.082012 3.449647 8.701795 3.441871 8.707156 7.289952 8.515661 7.274385 8.577950 2.174254 2.182129 1.094829 4.692281 5.133362 5.132026 9.742283 4.347654 9.748790 7.427068 7.445526 2.516885 2.519158 0.000000 5.594780 0.989460 10.389865 8.231436 6.729322 6.162546 4.719728 7.063859 6.906586 4.398280 6.829947 3.929607 8.496125 7.415208 3.234586 7.489059 7.976938 2.540146 1.985063 9.451833 9.290502 8.389945 8.449684 8.865213 7.291455 4.652314 8.909972 3.584562 7.406281 8.055444 2.381961 10.511793 8.949188 9.054436 9.736255 0.000000 6.724034 8.181469 8.538033 0.994707 2.375180 4.905291 5.349576 5.503212 4.479125 6.254586 6.408136 5.408639 5.723210 3.259940 7.067303 5.695692 7.306321 6.315793 7.083926 6.697030 7.494595 3.721428 5.968693 5.129445 1.963563 5.059696 5.385259 7.885590 6.629121 8.100506 6.673706 7.145751 3.279880 7.044207 5.745952 8.331397 0.000000 C20H12O5 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 0 320.2109999999998 AuxInfo=1/0/N:23,24,16,22,18,20,12,13,15,17,19,21,9,14,7,8,10,11,6,25,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:37OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s7;s8;s9;s10;s9;s11;s12;s2s15s18;s13;s3s17s20;s14;s16;s22s23;s4s5s14;s12;s13;s15;s16;s17;s18;s20;s22;s23;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234469 0.2199620 0.1358018 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= 15225 NPrTT= 79962 LenC2= 13200 LenP2D= 42325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.77D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1143.57747945884 -1143.57693882877 0.000540630072 -1143.20613794924 0.370800879523 -1142.31736161373 0.888776335512 -1142.31736401497 -0.000002401241 -1141.49629158002 0.821072434953 -1142.82861314444 -1.332321564420 -1139.21280078919 3.615812355254 -1143.64223382179 -4.429433032605 -1143.83993274151 -0.197698919722 -1143.96375050489 -0.123817763378 -1144.00242766604 -0.038677161151 -1144.01188830657 -0.009460640533 -1144.01338578519 -0.001497478614 -1144.01365798676 -0.000272201567 -1144.01370640064 -0.000048413883 -1144.01371663027 -0.000010229626 -1144.01372156374 -0.000004933477 -1144.01372194104 -0.000000377296 -1144.01372206035 -0.000000119311 -1144.01372209561 -0.000000035259 -1144.01372209832 -0.000000002712 -1144.01372209853 -0.000000000207 -1144.01372209863 -0.000000000100 -1144.01372209823 0.000000000402 -1144.01372210 25 1.138616272192e+03 -6.756947519720e+03 2.430819427833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.05D+03 4.64D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.15D+03 5.56D+00. 111 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 5.39D+00 1.73D-01. 111 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 5.79D-03 6.69D-03. 102 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.32D-06 8.03D-05. 25 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.81D-10 1.67D-06. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.01D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 574 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.284 13.821 384.848 18.938 4.550 160.057 560.372 115.6541175 .608 54.027 32.434 306.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7124.500S 2017-04-12T16:16:27.000+02:00 -18.83433 -18.82601 -18.81809 -18.78281 -18.71688 -10.05626 -9.99806 -9.99728 -9.98514 -9.96101 -9.95973 -9.95935 -9.95817 -9.94388 -9.94374 -9.94234 -9.94109 -9.94026 -9.93971 -9.93652 -9.93289 -9.92468 -9.92099 -9.90775 -9.89706 -1.03265 -1.01967 -0.99750 -0.95185 -0.90525 -0.82688 -0.80766 -0.79255 -0.74877 -0.72802 -0.71899 -0.70943 -0.68678 -0.67716 -0.63245 -0.61213 -0.60129 -0.59037 -0.57547 -0.55707 -0.55031 -0.53634 -0.50101 -0.49922 -0.48804 -0.46780 -0.45352 -0.44868 -0.44041 -0.42843 -0.42791 -0.42014 -0.41674 -0.41278 -0.41001 -0.40745 -0.39946 -0.38922 -0.37609 -0.37427 -0.36468 -0.36260 -0.35063 -0.34776 -0.34202 -0.33843 -0.33356 -0.32401 -0.32190 -0.32042 -0.30116 -0.29714 -0.29182 -0.26416 -0.26029 -0.25725 -0.25203 -0.23762 -0.21778 -0.18556 -0.17428 -0.11799 -0.11166 -0.07390 -0.05840 -0.04431 -0.03167 -0.02011 0.01147 0.01193 0.02495 0.05037 0.07486 0.07697 0.08083 0.08656 0.10268 0.10827 0.11098 0.11535 0.12605 0.12851 0.13276 0.13769 0.13888 0.14954 0.15358 0.15933 0.17450 0.17609 0.18427 0.18475 0.18848 0.19535 0.20382 0.20603 0.21765 0.23044 0.23447 0.23638 0.24316 0.25029 0.25824 0.26016 0.26472 0.27259 0.28169 0.28498 0.28990 0.29363 0.30221 0.31047 0.31995 0.32238 0.32409 0.32818 0.33068 0.33201 0.33969 0.34080 0.34918 0.35254 0.35611 0.36605 0.36984 0.37212 0.37661 0.38024 0.38087 0.38502 0.39302 0.39891 0.40564 0.40670 0.41106 0.41880 0.42102 0.43589 0.43929 0.44258 0.45510 0.46175 0.47241 0.48039 0.48457 0.49871 0.50105 0.50980 0.51373 0.51816 0.53130 0.53603 0.54962 0.56549 0.56839 0.57862 0.58766 0.59798 0.60761 0.61077 0.61322 0.61468 0.62314 0.64092 0.65108 0.67086 0.67510 0.68256 0.69130 0.71107 0.71389 0.71842 0.73340 0.74482 0.75367 0.77039 0.78285 0.79008 0.81297 0.82148 0.84424 0.85283 0.85686 0.87005 0.88148 0.89280 0.90190 0.90814 0.92046 0.93906 0.94531 0.96930 0.97889 0.98539 0.99609 1.00951 1.01284 1.01594 1.02388 1.05482 1.06495 1.06889 1.09623 1.11821 1.12922 1.13702 1.15718 1.20078 1.21099 1.22200 1.24000 1.24682 1.30311 1.31993 1.33439 1.35840 1.44562 1.47293 1.48417 1.61444 1.68749 1.71958 1.75771 1.78739 22.22188 22.39942 22.43104 22.47481 22.50129 22.54027 22.54556 22.55664 22.56712 22.57202 22.59847 22.64645 22.67444 22.68305 22.68718 22.70285 22.74607 22.75501 22.76038 22.81110 41.45189 41.49142 41.53329 41.55001 41.59201 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 O O O O O C 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 -0.263250 -0.415678 -0.259479 -0.441188 -0.228010 0.252623 0.213330 0.197764 0.199882 0.186199 0.205030 -0.336281 -0.307388 0.091320 -0.507713 -0.369103 -0.528171 -0.431288 0.320357 -0.363834 0.155186 -0.332095 -0.224818 -0.225493 0.079730 0.249242 0.244248 0.291524 0.266004 0.280513 0.226767 0.249661 0.286866 0.242301 0.241093 0.362576 0.391573 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 O C C C C C C C C C C C C C C C C C C C C -0.263250 -0.053103 -0.259479 -0.049615 -0.228010 0.252623 0.213330 0.197764 0.199882 0.186199 0.205030 -0.087039 -0.063140 0.091320 -0.216188 -0.103099 -0.247658 -0.204522 0.320357 -0.114173 0.155186 -0.045229 0.017483 0.015600 0.079730 0.00000 -2.72112479e+00 -3.50441105e+00 -7.46829389e-01 2.76283716e+02 1.38211131e+01 3.84848353e+02 1.89381792e+01 4.55003941e+00 1.60057287e+02 -0.0008 -0.0007 -0.0006 0.5914 5.5129 9.8226 15.1730 46.4136 47.8121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0201 46.4101 47.8005 60.1654 68.4510 85.6744 123.1100 124.5839 150.1829 177.9171 211.2638 251.8794 253.5432 257.1732 291.2855 316.3644 323.4260 333.4372 378.2667 385.6762 416.5545 417.5099 432.4656 453.6831 459.4220 484.3721 488.7822 565.2814 580.1114 584.0973 589.9563 596.3911 607.4289 616.6095 618.1971 651.6144 672.8714 689.8331 715.6892 722.5131 737.3625 754.9910 761.3756 763.2965 794.4944 800.8623 822.4430 865.7238 873.0738 882.4014 889.9724 913.3729 920.5722 936.0603 957.8821 979.6714 981.9992 1000.4643 1008.5624 1042.4222 1078.4082 1096.2733 1107.7878 1140.5129 1149.4658 1161.5641 1180.0163 1186.6128 1191.2682 1213.7190 1248.6374 1272.3210 1281.2713 1294.0224 1316.1070 1333.9218 1370.4950 1372.3227 1385.5443 1425.7314 1432.3020 1447.9744 1474.2041 1499.3897 1503.7571 1554.1395 1561.8298 1573.1753 1581.3737 1602.6778 1617.6752 1640.3848 1654.1097 3127.4098 3134.1741 3137.2517 3150.8675 3158.9064 3162.9940 3165.4398 3177.9458 3183.9352 3191.8180 3531.3367 3582.6824 6.9952 8.0485 7.6611 6.3814 6.8814 5.4617 6.1131 5.1176 6.9704 5.6011 6.2200 5.5108 6.4613 7.8977 5.9197 5.9637 7.3757 8.6330 1.1278 7.2037 4.0198 3.7896 3.1432 3.0963 6.2594 4.3397 7.3995 5.1635 6.5559 5.2827 5.9543 1.2700 5.0123 4.7045 6.6703 3.2099 6.0243 3.8335 7.2959 3.4992 7.8726 3.9484 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