Gaussian 09 GINC-KIMIK2109 CBGUSER 000146066 EM64L-G09RevD.01 21-Jul-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 316.1363999999998 0 1 AuxInfo=1/0/N:23,17,16,19,15,21,13,12,20,14,22,18,11,10,4,6,3,2,7,9,5,8,1/CRV:2.3,4.3,9.3,11.3,12.3,19.1,20.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s10s12;s1s13;s4s15;s10;s5s10s11;s17;s7s11s19;s6s19;s8s9s21;s8;s12;s14;s13;s15;s16;s16;s17;s2;s3;s11;s21;s4;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23598.inp" -scrdir="/scratch/" chk=000146066.chk nprocshared=8 mem=21GB #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 000146066 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 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 21 21 23 23 23 14 15 12 31 13 32 16 35 18 21 36 20 22 23 22 14 17 18 18 20 33 13 14 24 15 26 25 16 27 28 29 19 30 20 21 22 34 37 38 39 1.4369 1.4445 1.4128 0.9723 1.4274 0.9717 1.4168 0.9724 1.2328 1.4141 0.9722 1.2282 1.3664 1.4312 1.2246 1.4351 1.3904 1.4127 1.3993 1.3867 1.0162 1.514 1.519 1.0967 1.5226 1.093 1.0966 1.5229 1.0959 1.0926 1.095 1.3387 1.0789 1.4871 1.4949 1.5121 1.0946 1.0932 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 13 16 21 22 14 14 17 18 18 20 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 10 10 12 1 1 1 13 13 16 4 4 4 15 15 28 10 10 19 5 5 10 17 17 20 7 7 11 6 6 6 19 19 22 8 8 9 8 8 8 37 37 38 1 2 3 4 6 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 15 31 32 35 36 23 17 18 18 20 33 33 13 14 24 14 24 24 12 15 26 15 26 26 10 12 25 12 25 25 13 16 27 16 27 27 15 28 29 28 29 29 19 30 30 10 11 11 20 21 21 11 19 19 19 22 34 22 34 34 9 21 21 37 38 39 38 39 39 109.1455 107.4642 109.0475 107.1549 109.1264 115.5368 118.5631 121.2716 120.1653 126.9699 116.4315 116.5986 112.3203 112.6236 108.3928 101.9793 109.6994 111.748 110.2901 107.9461 107.7423 102.0947 113.8835 114.6914 108.9669 106.5419 108.2872 112.4665 109.0122 111.4347 105.917 108.1511 106.7396 113.2845 112.4125 109.9566 108.6659 108.6827 108.16 112.9692 110.0633 108.1842 124.5558 117.5842 117.8599 123.7686 121.1035 115.1279 118.3563 123.5987 118.045 123.5686 121.6067 114.8247 108.3587 109.4944 107.9722 108.7548 113.3642 108.8458 125.7405 109.9012 124.3542 108.1081 110.2539 110.2184 108.7354 108.7202 110.7369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 15 15 15 14 14 14 31 31 31 32 32 32 35 35 35 36 36 36 23 23 22 22 22 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 33 33 18 18 33 33 2 2 2 14 14 14 24 24 24 2 2 2 13 13 13 24 24 24 3 3 3 12 12 12 26 26 26 1 1 1 13 13 13 27 27 27 10 10 30 30 17 17 21 21 17 17 17 20 20 20 6 6 19 19 34 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 21 21 21 22 22 23 23 23 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 12 25 13 16 27 13 14 24 12 15 26 15 28 29 19 22 34 9 21 37 38 39 1 12 25 1 12 25 19 30 19 30 5 11 5 11 5 10 5 10 7 19 7 19 3 15 26 3 15 26 3 15 26 1 10 25 1 10 25 1 10 25 1 16 27 1 16 27 1 16 27 4 28 29 4 28 29 4 28 29 20 21 20 21 7 11 7 11 6 22 34 6 22 34 8 9 8 9 8 9 -132.9436 -11.3692 108.6077 -12.7753 108.9653 -132.7614 174.5957 60.129 -64.0374 -61.8489 48.9174 173.2953 179.2624 -57.4362 59.7973 -59.6479 58.8314 177.1959 0.0026 179.2926 179.9805 61.2382 -61.3159 32.252 -85.6469 150.2448 -147.7616 94.3395 -29.7688 -179.9968 -0.1245 0.0167 179.889 0.0147 179.9909 -179.9991 -0.0229 179.9778 0.001 -0.0136 -179.9905 -179.9573 0.0256 0.0342 -179.9829 -43.4186 -157.9497 77.8487 77.3918 -37.1394 -161.341 -164.0345 81.4343 -42.7673 151.3169 -89.3607 33.3958 30.7178 150.0402 -87.2034 -86.3882 32.9342 155.6906 -84.7217 156.8934 31.4838 31.5217 -86.8632 147.7272 155.1814 36.7965 -88.6131 62.443 -58.248 -179.2883 179.5259 58.8349 -62.2053 -53.7573 -174.4483 64.5114 0.0119 179.998 -179.8601 0.126 179.952 -0.0313 -0.0348 179.9819 -119.316 121.7365 0.5189 60.6701 -58.2774 -179.495 -179.6113 -0.3094 -61.3784 117.9235 62.5689 -118.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12631 LenP2D= 39994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.06D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00354 0.00531 0.00644 0.00810 0.01093 0.01316 0.01370 0.01485 0.01597 0.01604 0.01777 0.01798 0.01952 0.02064 0.02147 0.02286 0.02563 0.03365 0.03537 0.03746 0.04064 0.04213 0.04368 0.04590 0.05362 0.05700 0.05873 0.06094 0.06243 0.06347 0.06569 0.06720 0.07098 0.07789 0.07937 0.08351 0.08989 0.09309 0.10327 0.10749 0.11242 0.11605 0.13644 0.14006 0.15484 0.15576 0.15988 0.16014 0.16046 0.16152 0.16206 0.16850 0.17606 0.18571 0.18847 0.19257 0.20201 0.21834 0.22606 0.22985 0.24192 0.24663 0.24856 0.25161 0.25625 0.26600 0.27009 0.27517 0.29266 0.30378 0.31125 0.31385 0.32904 0.33645 0.34047 0.34088 0.34161 0.34264 0.34308 0.34365 0.34400 0.34454 0.34524 0.35084 0.35736 0.36274 0.37025 0.37926 0.39655 0.40803 0.41479 0.42202 0.43167 0.43648 0.44751 0.44985 0.45603 0.47570 0.48768 0.51273 0.52272 0.52665 0.53017 0.53397 0.55498 0.58931 0.87936 0.89945 0.93102 1.05586 RFO step: Lambda=-3.95126917D-07. 1 2 0.00106521 0.00000063 0.00000044 0.00000007 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 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.71645 2.83577 2.73446 1.88518 2.74576 1.88348 2.75697 1.88891 2.40165 2.72605 1.89231 2.40234 2.68318 2.82021 2.34391 2.86437 2.62123 2.65461 2.64136 2.69675 1.93880 2.94031 2.95929 2.09445 2.91356 2.09646 2.08575 2.91934 2.07891 2.10234 2.09943 2.59981 2.07130 2.76439 2.88443 2.93578 2.08457 2.07761 2.08133 2.08267 1.89698 1.86062 1.86625 1.93815 1.87839 2.00502 2.11079 2.03090 2.14099 2.21786 2.02962 2.03512 1.90465 1.96928 1.93841 1.80453 1.92499 1.91756 1.93018 1.91010 1.92778 1.79283 1.93827 1.96080 1.90223 1.88401 1.91328 1.92923 1.88879 1.94598 1.80976 1.95644 1.83287 1.96413 1.95404 1.93877 1.91157 1.94362 1.92389 1.92876 1.87499 1.87961 2.13282 1.99187 2.15787 2.13495 2.15527 1.99290 2.08568 2.12216 2.07523 2.09371 2.19557 1.99389 1.98187 1.93079 1.85487 1.91529 1.90531 1.87150 2.13498 1.93555 2.21256 1.83302 1.91319 1.91957 1.94004 1.94661 1.91012 -1.89431 0.20174 2.32455 -0.53610 1.58700 -2.58920 3.07603 1.08058 -1.08133 0.52338 2.48621 -1.62944 -2.49963 -0.36095 1.72417 -0.90593 1.25650 -3.00076 0.03344 -3.09409 3.08465 0.99903 -1.10186 0.01318 -2.05472 2.09283 3.12147 1.05356 -1.08207 3.05661 -0.04828 -0.04952 3.12877 0.01708 -3.11237 3.12473 -0.00472 -3.07535 0.05395 0.02822 -3.12567 3.10144 -0.04621 -0.00202 3.13351 -0.58103 -2.61782 1.56571 1.51887 -0.51792 -2.61758 -2.71495 1.53145 -0.56821 2.26343 -1.94078 0.16100 0.20819 2.28716 -1.89425 -1.84639 0.23258 2.33436 -1.40708 2.75816 0.55973 0.64399 -1.47395 2.61080 2.72803 0.61008 -1.58835 0.92545 -1.22206 3.01509 2.95746 0.80995 -1.23609 -1.11907 3.01661 0.97057 0.05654 -3.06866 -3.12529 0.03270 3.12396 -0.01116 -0.03358 3.11449 -2.45301 1.65935 -0.38703 0.70488 -1.46595 2.77086 2.74180 -0.38496 -1.34118 1.81524 0.72623 -2.40053 -0.00002 0.00000 0.00001 0.00004 -0.00017 -0.00006 -0.00008 -0.00017 -0.00005 0.00002 -0.00003 -0.00005 -0.00006 0.00006 -0.00003 0.00007 0.00001 0.00007 -0.00007 0.00000 -0.00001 0.00006 0.00003 -0.00004 -0.00002 0.00002 0.00001 -0.00007 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00001 0.00001 0.00010 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00009 -0.00007 -0.00001 -0.00002 0.00003 -0.00007 -0.00001 0.00003 0.00007 0.00000 -0.00002 0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00007 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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-0.00011 -0.00011 0.00014 0.00019 0.00015 0.00019 0.00060 0.00033 0.00037 0.00059 0.00033 0.00037 0.00144 0.00149 0.00154 0.00160 0.00153 0.00158 0.00000 0.00013 -0.00001 0.00007 -0.00043 -0.00011 -0.00016 -0.00031 -0.00005 0.00001 -0.00006 -0.00002 -0.00008 0.00019 -0.00004 0.00010 -0.00001 0.00014 -0.00011 0.00003 -0.00001 0.00018 -0.00005 -0.00005 0.00002 0.00004 0.00003 -0.00011 -0.00001 -0.00013 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00014 0.00034 0.00029 0.00007 -0.00006 -0.00007 0.00009 -0.00002 0.00000 0.00009 -0.00008 -0.00010 0.00008 -0.00002 -0.00001 -0.00014 0.00018 0.00006 0.00018 0.00027 -0.00023 -0.00026 -0.00005 -0.00017 -0.00007 0.00001 0.00033 -0.00011 0.00001 -0.00005 0.00011 -0.00010 0.00002 0.00016 -0.00013 0.00006 -0.00001 -0.00018 0.00020 -0.00008 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00008 0.00025 -0.00017 -0.00005 -0.00003 0.00008 -0.00017 0.00008 -0.00005 0.00027 -0.00008 -0.00006 0.00015 -0.00017 0.00002 -0.00003 -0.00005 -0.00009 0.00008 -0.00003 0.00011 -0.00061 -0.00034 -0.00037 -0.00011 -0.00006 -0.00022 -0.00060 -0.00058 -0.00086 -0.00084 -0.00098 -0.00074 0.00154 0.00183 0.00171 -0.00118 -0.00088 -0.00095 0.00013 0.00029 -0.00193 -0.00198 -0.00202 -0.00002 -0.00003 -0.00017 -0.00003 -0.00004 -0.00018 -0.00035 -0.00048 -0.00035 -0.00047 -0.00067 0.00087 -0.00068 0.00086 0.00065 -0.00091 0.00091 -0.00065 0.00062 0.00040 0.00035 0.00013 -0.00058 -0.00069 -0.00037 -0.00054 -0.00065 -0.00034 -0.00039 -0.00051 -0.00019 0.00054 0.00048 0.00057 0.00063 0.00057 0.00065 0.00071 0.00065 0.00073 0.00041 0.00030 0.00034 0.00044 0.00032 0.00036 -0.00003 -0.00014 -0.00011 -0.00047 -0.00063 -0.00070 -0.00045 -0.00061 -0.00068 -0.00033 -0.00049 -0.00056 -0.00023 -0.00037 -0.00010 -0.00024 -0.00002 0.00021 0.00011 0.00035 0.00091 0.00072 0.00068 0.00077 0.00058 0.00055 0.00161 0.00177 0.00164 0.00181 0.00166 0.00183 2.71645 2.83590 2.73444 1.88524 2.74533 1.88336 2.75680 1.88860 2.40160 2.72605 1.89225 2.40232 2.68310 2.82040 2.34387 2.86447 2.62122 2.65475 2.64125 2.69678 1.93879 2.94049 2.95924 2.09440 2.91357 2.09650 2.08578 2.91923 2.07890 2.10222 2.09943 2.59981 2.07127 2.76443 2.88443 2.93577 2.08458 2.07760 2.08130 2.08266 1.89699 1.86048 1.86659 1.93843 1.87847 2.00497 2.11072 2.03098 2.14097 2.21786 2.02971 2.03504 1.90455 1.96936 1.93839 1.80453 1.92485 1.91774 1.93023 1.91029 1.92804 1.79259 1.93801 1.96075 1.90206 1.88394 1.91329 1.92957 1.88868 1.94598 1.80971 1.95655 1.83277 1.96414 1.95420 1.93864 1.91163 1.94360 1.92371 1.92896 1.87492 1.87961 2.13287 1.99187 2.15782 2.13495 2.15525 1.99290 2.08560 2.12241 2.07506 2.09366 2.19555 1.99396 1.98170 1.93087 1.85482 1.91556 1.90524 1.87143 2.13513 1.93537 2.21258 1.83300 1.91314 1.91948 1.94012 1.94658 1.91023 -1.89492 0.20139 2.32418 -0.53621 1.58694 -2.58942 3.07543 1.08000 -1.08219 0.52254 2.48522 -1.63018 -2.49809 -0.35912 1.72587 -0.90711 1.25561 -3.00171 0.03358 -3.09379 3.08273 0.99705 -1.10389 0.01317 -2.05475 2.09266 3.12144 1.05353 -1.08225 3.05626 -0.04875 -0.04987 3.12830 0.01641 -3.11150 3.12405 -0.00386 -3.07470 0.05303 0.02913 -3.12632 3.10206 -0.04582 -0.00167 3.13364 -0.58161 -2.61851 1.56534 1.51833 -0.51857 -2.61791 -2.71534 1.53094 -0.56840 2.26397 -1.94030 0.16157 0.20881 2.28772 -1.89359 -1.84568 0.23323 2.33510 -1.40667 2.75846 0.56007 0.64443 -1.47363 2.61116 2.72799 0.60993 -1.58846 0.92498 -1.22269 3.01439 2.95701 0.80934 -1.23676 -1.11940 3.01612 0.97001 0.05631 -3.06903 -3.12538 0.03246 3.12393 -0.01095 -0.03347 3.11484 -2.45210 1.66006 -0.38634 0.70565 -1.46537 2.77140 2.74341 -0.38319 -1.33954 1.81705 0.72789 -2.39870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000032 0.004852 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.406183e-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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 21 21 23 23 23 14 15 12 31 13 32 16 35 18 21 36 20 22 23 22 14 17 18 18 20 33 13 14 24 15 26 25 16 27 28 29 19 30 20 21 22 34 37 38 39 1.4375 1.5006 1.447 0.9976 1.453 0.9967 1.4589 0.9996 1.2709 1.4426 1.0014 1.2713 1.4199 1.4924 1.2403 1.5158 1.3871 1.4048 1.3977 1.4271 1.026 1.5559 1.566 1.1083 1.5418 1.1094 1.1037 1.5448 1.1001 1.1125 1.111 1.3758 1.0961 1.4629 1.5264 1.5535 1.1031 1.0994 1.1014 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 14 12 13 16 21 22 14 14 17 18 18 20 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 10 10 12 1 1 1 13 13 16 4 4 4 15 15 28 10 10 19 5 5 10 17 17 20 7 7 11 6 6 6 19 19 22 8 8 9 8 8 8 37 37 38 1 2 3 4 6 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 15 31 32 35 36 23 17 18 18 20 33 33 13 14 24 14 24 24 12 15 26 15 26 26 10 12 25 12 25 25 13 16 27 16 27 27 15 28 29 28 29 29 19 30 30 10 11 11 20 21 21 11 19 19 19 22 34 22 34 34 9 21 21 37 38 39 38 39 39 108.6891 106.6057 106.9284 111.0477 107.6241 114.8794 120.9394 116.3617 122.6699 127.0741 116.2888 116.6039 109.1285 112.8314 111.0629 103.3921 110.2938 109.8679 110.5909 109.4409 110.4536 102.7214 111.0546 112.3456 108.9897 107.9459 109.6227 110.537 108.2198 111.4964 103.6914 112.0959 105.0158 112.5362 111.9583 111.0833 109.5248 111.3611 110.2305 110.5096 107.4293 107.6937 122.2018 114.1256 123.6368 122.3238 123.4878 114.1845 119.5006 121.5907 118.9022 119.9606 125.7971 114.2413 113.5529 110.6262 106.276 109.7378 109.1664 107.2288 122.3254 110.8986 126.7705 105.0244 109.6179 109.9835 111.1561 111.5324 109.4418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 15 15 14 14 14 31 31 31 32 32 32 35 35 35 36 36 36 23 23 22 22 22 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 33 33 18 18 33 33 2 2 2 14 14 14 24 24 24 2 2 2 13 13 13 24 24 24 3 3 3 12 12 12 26 26 26 1 1 1 13 13 13 27 27 27 10 10 30 30 17 17 21 21 17 17 17 20 20 20 6 6 19 19 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 21 21 21 22 22 23 23 23 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 10 12 25 13 16 27 13 14 24 12 15 26 15 28 29 19 22 34 9 21 37 38 39 1 12 25 1 12 25 19 30 19 30 5 11 5 11 5 10 5 10 7 19 7 19 3 15 26 3 15 26 3 15 26 1 10 25 1 10 25 1 10 25 1 16 27 1 16 27 1 16 27 4 28 29 4 28 29 4 28 29 20 21 20 21 7 11 7 11 6 22 34 6 22 34 8 9 8 9 8 -108.536 11.5587 133.1867 -30.716 90.9284 -148.3501 176.2437 61.9124 -61.9558 29.9875 142.4492 -93.3602 -143.2184 -20.6808 98.7874 -51.906 71.992 -171.9308 1.9162 -177.2781 176.7375 57.2402 -63.1321 0.7554 -117.7267 119.9104 178.8469 60.3648 -61.9981 175.131 -2.766 -2.8375 179.2655 0.9787 -178.3257 179.0341 -0.2703 -176.2043 3.0908 1.617 -179.0878 177.6996 -2.6479 -0.1158 179.5368 -33.2905 -149.99 89.7087 87.0246 -29.6749 -149.9762 -155.5551 87.7455 -32.5558 129.685 -111.1988 9.2245 11.9281 131.0444 -108.5323 -105.7905 13.3258 133.7491 -80.6197 158.0308 32.0702 36.8981 -84.4514 149.588 156.3043 34.9548 -91.0058 53.0242 -70.019 172.7518 169.4498 46.4066 -70.8226 -64.118 172.8387 55.6096 3.2396 -175.8213 -179.0658 1.8733 178.9896 -0.6393 -1.9242 178.4469 -140.5469 95.0735 -22.1751 40.3867 -83.9929 158.7585 157.0936 -22.0565 -76.8441 104.0058 41.6101 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1363999999998 AuxInfo=1/0/N:23,17,16,19,15,21,13,12,20,14,22,18,11,10,4,6,3,2,7,9,5,8,1/CRV:2.3,4.3,9.3,11.3,12.3,19.1,20.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s10s12;s1s13;s4s15;s10;s5s10s11;s17;s7s11s19;s6s19;s8s9s21;s8;s12;s14;s13;s15;s16;s16;s17;s2;s3;s11;s21;s4;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585857 0.000000 2.998258 2.727367 0.000000 2.805010 5.697649 4.746499 0.000000 4.131691 3.355292 5.071996 6.682079 0.000000 5.637821 7.608034 8.464251 5.673496 6.168172 0.000000 6.083641 6.721269 8.379313 7.180673 4.598791 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2.043298 3.005623 5.081737 3.471587 4.754209 3.345546 3.065409 2.747653 4.462303 5.244099 4.696341 3.715620 2.253345 2.665189 2.368598 6.485827 6.365469 6.309524 2.989898 0.000000 6.604653 8.302413 9.290795 6.032322 6.192040 1.001368 2.013239 4.067140 2.809915 4.930987 3.935001 7.272279 8.133131 6.369482 7.352564 6.663866 3.940940 4.994662 2.601947 2.542451 1.989584 2.724843 5.158365 6.791745 6.877261 8.570821 8.126065 6.113403 7.568469 4.537899 7.946917 9.528736 4.396385 2.873305 5.278314 0.000000 5.862697 7.871694 7.486073 3.213968 7.762605 5.694691 6.506534 2.070421 3.795690 5.946574 6.767286 6.468353 6.184726 6.414522 5.249084 3.728455 5.059304 6.796166 5.029682 6.006713 4.518061 3.340249 1.099423 5.909870 7.479046 5.970889 5.671306 3.632000 3.676961 4.720866 8.205533 8.169263 7.573348 4.468671 2.496694 6.062862 0.000000 6.989007 9.046374 8.976017 4.490193 8.396289 4.940427 6.041016 2.131673 2.674165 6.617897 6.926812 7.658716 7.637475 7.411693 6.670208 5.211404 5.538673 7.302333 5.055452 5.881707 4.134288 2.708983 1.101390 7.020321 8.419167 7.521643 7.164527 4.954017 5.372635 5.378277 9.218998 9.592909 7.645497 4.252642 3.568276 5.251026 1.815446 0.000000 6.386410 7.814033 8.031704 4.256175 7.229022 5.201261 5.433004 2.136836 2.735165 5.771778 5.962605 6.510508 6.611763 6.549472 5.950143 4.474931 4.980910 6.271118 4.592752 5.172748 4.196639 2.758473 1.102104 5.714207 7.602143 6.364438 6.634144 3.909698 4.610157 5.039953 7.962054 8.540843 6.600420 4.590249 3.394808 5.274482 1.820111 1.798819 0.000000 0.3924588 0.1908132 0.1440384 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= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12727 LenP2D= 40449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.31D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1251.31591454313 -1250.77092748166 0.544987061477 -1251.66963654851 -0.898709066853 -1251.79824007516 -0.128603526652 -1251.85183167112 -0.053591595958 -1251.85783009868 -0.005998427560 -1251.85864528046 -0.000815181781 -1251.85875871342 -0.000113432959 -1251.85877058652 -0.000011873106 -1251.85884970923 -0.000079122711 -1251.85884792724 0.000001781994 -1251.85885058824 -0.000002660997 -1251.85885057467 0.000000013564 -1251.85885064854 -0.000000073869 -1251.85885065514 -0.000000006597 -1251.85885065550 -0.000000000363 -1251.85885065559 -0.000000000086 -1251.85885065556 0.000000000031 -1251.85885066 18 1.248379608911e+03 -7.241068736156e+03 2.587902898078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 2818572288 MDV= 2224822230 LenX= 2224822230 LenY= 2224753145 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65216641e-01 -1.27513588e+00 -1.68248980e+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 8 8 8 8 8 8 8 8 8 7 7 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 0.006911475 0.009378628 0.025205645 -0.019783231 0.008403478 -0.011839687 -0.028142743 -0.001091178 -0.014314275 0.004235304 -0.001560371 0.030760275 -0.030112695 0.029939263 -0.007223075 0.001709477 -0.022246892 0.030349319 0.055886241 0.020452782 0.002952267 -0.022212667 -0.003851603 -0.000364823 0.031073707 0.000379941 -0.004866911 0.033792782 0.004339354 0.005838775 -0.005905458 -0.001194382 -0.000807156 0.003907599 -0.004306180 -0.012733677 -0.006963266 -0.004241420 0.002934406 -0.008646519 0.007990696 0.008411015 0.008643875 -0.031271372 -0.007891452 -0.012164136 -0.003797001 -0.011515153 -0.013970856 -0.011560680 -0.003194025 0.012768470 -0.019160892 0.006248231 0.004164758 0.021613258 -0.007245408 -0.035297776 -0.040463973 0.003342139 -0.001737008 0.011667997 -0.000997381 -0.006974504 -0.004304913 0.006120885 0.008862410 -0.000879067 -0.023096741 0.010956019 -0.008417190 0.001581525 -0.000193078 0.011028601 -0.003855979 -0.003446616 -0.001741232 -0.002338661 -0.005012320 -0.003761412 -0.000834623 0.004996676 0.009829499 -0.012806870 -0.009934275 -0.001803512 -0.011398491 -0.010134160 -0.004173850 0.002850220 0.009181917 0.016529509 -0.003238563 -0.000834511 0.011494166 0.013551704 -0.000342936 0.008619730 -0.000451850 -0.005714096 -0.002464641 0.002086217 0.009243346 -0.015005646 0.003451876 0.013691114 0.014965097 -0.003013614 -0.006397709 -0.000949172 -0.001195432 0.007327422 -0.002067234 -0.000180970 0.006567965 0.003681809 -0.000279681 0.055886241 0.013934752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1251.92276044218 -1251.92281506248 -0.000054620304 -1251.92281321361 0.000001848874 -1251.92281589294 -0.000002679331 -1251.92281598194 -0.000000089005 -1251.92281605638 -0.000000074438 -1251.92281605788 -0.000000001498 -1251.92281605803 -0.000000000155 -1251.92281605797 0.000000000065 -1251.92281605795 0.000000000017 -1251.92281606 10 1.246515174625e+03 -7.256558171544e+03 2.596718507631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 2818572288 MDV= 2224822230 LenX= 2224822230 LenY= 2224753145 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.845736 -18.806122 -18.794980 -18.792330 -18.789974 -18.778521 -18.772451 -18.769815 -18.769160 -14.102919 -14.088330 -10.084331 -10.056731 -10.050125 -10.027908 -10.001111 -9.994477 -9.993988 -9.983429 -9.979706 -9.978913 -9.975267 -9.959816 -1.039080 -1.027505 -0.999873 -0.988267 -0.968776 -0.966073 -0.945691 -0.941155 -0.938158 -0.927810 -0.884571 -0.778802 -0.741718 -0.721538 -0.704440 -0.669835 -0.655578 -0.650239 -0.614755 -0.582862 -0.567562 -0.545362 -0.541755 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0.04321 0.14568 0.14654 1.17425 0.81399 0.74277 0.41062 0.90739 0.87784 0.84840 -0.12256 -0.11210 0.23759 1.17452 0.81393 0.78825 0.24507 0.83605 0.89396 0.76284 0.05946 0.14242 0.16607 1.17436 0.81398 0.73356 0.67381 0.81096 0.90937 0.85739 0.07218 0.13525 0.12437 1.17472 0.81384 0.80995 0.27327 0.79148 0.74909 0.86842 0.09240 0.10885 0.06477 1.17438 0.81432 0.75204 0.67800 0.97682 0.90616 0.74095 0.19617 0.16944 0.08820 0.51495 0.24865 0.51038 0.18933 0.51473 0.25994 0.51127 0.19510 0.51660 0.29719 0.51276 0.26357 0.49533 0.14775 0.46204 0.14233 0.46972 0.15311 0.47879 0.15069 0.51046 0.21656 0.46669 0.14101 0.46323 0.15009 0.51211 0.25511 0.50841 0.22920 0.50938 0.24113 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 O O O O O O O O O N N 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 -0.251059 -0.466113 -0.435819 -0.478153 -0.296406 -0.415145 -0.264178 -0.338860 -0.181597 -0.180640 -0.398943 -0.185070 -0.137113 -0.081824 -0.060571 -0.353002 -0.261915 0.233278 0.221812 0.117420 -0.305228 0.253208 -0.496489 0.236399 0.300297 0.225331 0.293635 0.186211 0.223668 0.356919 0.395624 0.377170 0.370522 0.272986 0.392299 0.386681 0.232777 0.262392 0.249495 0.00000 -5.66510919e-01 -2.34887047e-01 -1.58004591e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4399 -0.5970 -4.0161 4.3080 -171.8643 -131.4169 -131.2475 -9.6436 -3.2198 11.7459 -27.0214 13.4260 13.5954 -9.6436 -3.2198 11.7459 -38.6977 13.2659 -19.3367 37.9480 4.0355 -13.9524 -4.9434 -9.3949 -23.8407 1.8453 -6666.5957 -2543.4729 -808.7568 -8.7302 -200.1254 128.3067 -182.4178 -202.6533 -211.5746 -1375.0021 -1160.7817 -509.8947 -3.8662 -91.2622 33.9154 0 -1251.9228161 5.832E-9 5.809E-5 -20.0897615,9.981891,10.1078704,-7.1697453,-2.3938259,8.7328198 C01 [X(C12H16N2O9)] -0.5665109 -0.234887 -1.5800459 @ 0.000034987 0.000027264 -0.000001588 0.000002110 -0.000008158 -0.000063483 0.000162740 0.000042858 -0.000043828 0.000116103 0.000092084 -0.000095044 0.000045213 -0.000052163 -0.000059108 -0.000021114 0.000089591 0.000004561 -0.000042501 -0.000012752 0.000034655 -0.000008990 0.000104116 0.000081938 -0.000016614 0.000020569 0.000031032 0.000028544 -0.000091137 0.000015798 -0.000077047 0.000012018 -0.000062160 0.000047074 -0.000001409 0.000042804 -0.000264280 -0.000059662 0.000076795 -0.000058083 0.000007717 -0.000067276 0.000006013 -0.000030638 -0.000062822 0.000011212 0.000059677 0.000036269 -0.000012537 0.000045505 -0.000012260 0.000054770 0.000152582 0.000210788 -0.000019551 -0.000094492 0.000060001 0.000044286 0.000027947 -0.000036649 -0.000011049 -0.000033309 -0.000062851 0.000046611 -0.000084463 -0.000045953 0.000030951 -0.000039601 -0.000071361 -0.000065493 -0.000004346 -0.000008684 0.000001519 -0.000009026 0.000021108 0.000061574 0.000020475 -0.000029886 0.000020971 -0.000013190 -0.000001780 -0.000008792 -0.000058410 0.000014037 -0.000002244 -0.000006479 0.000006998 0.000002938 -0.000002027 0.000000916 0.000014660 0.000035528 0.000026869 0.000012943 -0.000055234 0.000009817 0.000009791 -0.000013919 0.000002457 0.000003569 -0.000014794 -0.000016806 -0.000161340 -0.000041997 0.000047589 0.000018959 -0.000038394 0.000006455 0.000010825 0.000011696 -0.000001465 -0.000005275 0.000013128 0.000007232 -0.000013455 0.000002846 0.000004887 316.1363999999998 AuxInfo=1/0/N:23,17,16,19,15,21,13,12,20,14,22,18,11,10,4,6,3,2,7,9,5,8,1/CRV:2.3,4.3,9.3,11.3,12.3,19.1,20.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s10s12;s1s13;s4s15;s10;s5s10s11;s17;s7s11s19;s6s19;s8s9s21;s8;s12;s14;s13;s15;s16;s16;s17;s2;s3;s11;s21;s4;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146066 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H16N2O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1363999999998 0 1 AuxInfo=1/0/N:23,17,16,19,15,21,13,12,20,14,22,18,11,10,4,6,3,2,7,9,5,8,1/CRV:2.3,4.3,9.3,11.3,12.3,19.1,20.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s10s12;s1s13;s4s15;s10;s5s10s11;s17;s7s11s19;s6s19;s8s9s21;s8;s12;s14;s13;s15;s16;s16;s17;s2;s3;s11;s21;s4;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6321.inp" -scrdir="/scratch/" chk=000146066-Freq.chk nprocshared=8 mem=21GB #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 000146066 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 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 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 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| 0.000442 0.000092 0.055566 0.015923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.896506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.4016620096 262 616 262 87 87 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 39 39 39 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 0 316.1363999999998 AuxInfo=1/0/N:23,17,16,19,15,21,13,12,20,14,22,18,11,10,4,6,3,2,7,9,5,8,1/CRV:2.3,4.3,9.3,11.3,12.3,19.1,20.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s10s12;s1s13;s4s15;s10;s5s10s11;s17;s7s11s19;s6s19;s8s9s21;s8;s12;s14;s13;s15;s16;s16;s17;s2;s3;s11;s21;s4;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.547515 0.000000 3.003169 2.658503 0.000000 2.875421 5.707787 4.891450 0.000000 4.184166 2.876500 5.136619 6.028041 0.000000 6.201340 8.301328 9.017088 5.475695 6.423030 0.000000 6.269255 7.096406 8.574868 6.266867 4.687029 2.799799 0.000000 4.998046 7.200363 7.253063 2.879923 6.469653 3.671133 4.638067 0.000000 6.745210 8.461381 9.084635 5.132633 7.003052 2.861292 3.581677 2.331944 0.000000 2.404555 3.497683 4.576572 3.885914 2.344730 4.841972 4.106700 4.539029 5.524545 0.000000 4.754628 4.886760 6.658892 5.661898 2.351419 4.327639 2.337652 5.106269 5.042052 2.352837 0.000000 2.430203 1.447012 2.474337 4.284627 2.899752 7.186324 6.283036 5.805291 7.218791 2.532839 4.295412 0.000000 2.392539 2.447522 1.452992 3.827621 4.447964 7.901246 7.414301 5.940068 7.728109 3.629020 5.642789 1.555944 0.000000 1.437482 2.510913 3.139896 3.847497 2.772049 6.172956 5.620375 5.367056 6.748269 1.515759 3.735917 1.565990 2.449895 0.000000 1.500627 3.647855 2.445309 2.453881 4.922715 6.962476 7.002069 4.925006 6.917468 3.344534 5.562773 2.419632 1.541789 2.387606 0.000000 2.526358 4.569865 3.793503 1.458924 5.340748 6.283655 6.458656 3.636682 5.732549 3.567277 5.432955 3.170783 2.566986 3.229515 1.544848 0.000000 2.702038 4.760830 5.381280 3.181755 3.612580 3.672515 3.644554 3.418031 4.457042 1.387097 2.728255 3.592806 4.330561 2.526557 3.572596 3.374413 0.000000 3.694692 3.550018 5.342730 5.156611 1.270900 5.175911 3.653457 5.336768 5.834365 1.404760 1.397746 3.023163 4.441248 2.482304 4.526482 4.704494 2.449697 0.000000 4.072462 5.827478 6.689849 3.981326 4.149484 2.484056 2.435479 3.096679 3.412744 2.418810 2.427069 4.721083 5.555689 3.803787 4.833466 4.343983 1.375759 2.879174 0.000000 5.017543 5.937835 7.328252 5.271158 3.685855 2.950269 1.271265 4.148821 3.787940 2.837889 1.427058 5.077006 6.200760 4.352438 5.791759 5.375614 2.452493 2.528863 1.462852 0.000000 4.979152 7.197680 7.733137 4.075461 5.674297 1.442561 2.960191 2.450158 2.501784 3.821865 3.836614 5.979701 6.570719 5.053792 5.599394 4.848263 2.534289 4.404672 1.526375 2.574512 0.000000 5.591256 7.603803 8.051536 4.010388 6.319850 2.464431 3.508173 1.419878 1.240345 4.570433 4.528751 6.305458 6.744871 5.713429 5.823217 4.713212 3.390735 5.107817 2.518924 3.315599 1.553546 0.000000 6.075571 7.989316 7.937338 3.655354 7.483184 4.879748 5.649545 1.492392 2.728465 5.738222 6.203067 6.606234 6.577437 6.454905 5.683514 4.202982 4.770014 6.444015 4.457152 5.308052 3.825553 2.454844 0.000000 3.069771 2.115427 3.393269 4.248419 2.785863 6.806711 5.688795 5.275398 6.515029 2.518837 3.831477 1.108338 2.201276 2.204646 2.901257 3.100513 3.456823 2.773512 4.352939 4.567329 5.597999 5.724969 5.956527 0.000000 2.085718 2.557357 3.369526 4.800205 2.753452 6.695247 6.075328 6.336384 7.599641 2.135865 4.061722 2.222002 3.125155 1.103733 3.219285 4.264942 3.222425 2.760008 4.430541 4.834994 5.725079 6.567762 7.493658 3.021686 0.000000 3.360810 2.970688 2.113891 4.111250 5.018653 8.385504 7.805532 6.045382 7.832510 4.348942 6.135577 2.211788 1.109399 3.390184 2.215510 2.687057 4.971808 5.036904 6.069873 6.660337 7.013359 6.948827 6.438139 2.410140 4.142998 0.000000 2.077872 4.407190 2.546933 2.758292 5.900543 7.636968 7.945029 5.535910 7.664059 4.290690 6.571551 3.359498 2.203597 3.239172 1.100110 2.195337 4.405616 5.527462 5.674819 6.739583 6.288899 6.530998 6.241096 3.954045 3.871014 2.787648 0.000000 2.876525 4.250066 4.139807 2.132728 4.663037 5.886043 5.673563 3.329877 5.144731 3.094389 4.634272 2.844513 2.728688 3.083522 2.197398 1.112513 3.006544 4.010231 3.807430 4.630858 4.472523 4.236546 3.880940 2.412111 4.184837 2.731554 3.113273 0.000000 3.456096 5.093006 3.995104 2.117468 6.204412 7.193590 7.374454 4.171127 6.315910 4.613586 6.395414 3.805290 2.872876 4.167138 2.156147 1.110973 4.463044 5.667548 5.354449 6.345667 5.751223 5.396249 4.375892 3.693522 5.173519 2.608072 2.473096 1.795338 0.000000 2.194676 5.030756 5.082177 2.350401 4.434411 4.051084 4.597954 3.271619 4.776241 2.090050 3.819561 3.756978 4.106280 2.632109 3.015415 2.838838 1.096085 3.389748 2.182820 3.476331 2.809594 3.582042 4.623425 3.802969 3.368554 4.786109 3.662379 2.838951 3.925570 0.000000 3.965102 0.997593 3.606195 6.157356 2.077389 8.039277 6.588772 7.332494 8.344595 3.315795 4.294965 1.978411 3.302421 2.678091 4.323315 5.125284 4.675989 3.002838 5.600714 5.490418 7.057612 7.551077 8.192335 2.364885 2.559764 3.829312 5.160720 4.661191 5.760153 5.140097 0.000000 3.499198 2.044466 0.996692 5.649842 4.753369 9.338622 8.630163 7.815118 9.486616 4.659397 6.555546 2.422994 1.986941 3.237575 3.211272 4.512285 5.666792 5.189298 6.938236 7.397421 8.115899 8.495742 8.536178 3.376512 3.250753 2.578079 3.475205 4.666570 4.784246 5.536989 2.975972 0.000000 5.674707 5.309558 7.347293 6.648160 2.557366 4.955234 2.528091 5.950350 5.607136 3.277034 1.025968 4.939822 6.375058 4.543540 6.453991 6.343330 3.754165 2.067987 3.354646 2.097720 4.659247 5.273264 6.953425 4.426716 4.754930 6.812672 7.482806 5.483139 7.260615 4.844952 4.583314 7.135078 0.000000 4.660913 7.352659 7.535030 3.606029 6.133470 2.046901 3.987141 2.544871 3.243568 4.028389 4.568743 6.081679 6.471004 5.027187 5.305293 4.630886 2.646807 4.885958 2.156912 3.456897 1.103109 2.155349 3.978168 5.864297 5.671904 6.983623 5.830906 4.513465 5.528857 2.490157 7.319965 8.012683 5.472350 0.000000 3.521706 6.152151 5.680772 0.999567 6.075993 4.748521 5.622544 1.881924 4.157576 3.933912 5.344442 4.706980 4.491623 4.256377 3.258007 2.043299 3.005623 5.081737 3.471587 4.754209 3.345546 3.065408 2.747653 4.462303 5.244100 4.696341 3.715620 2.253344 2.665189 2.368598 6.485828 6.365469 6.309523 2.989898 0.000000 6.604653 8.302412 9.290796 6.032321 6.192039 1.001368 2.013239 4.067141 2.809915 4.930987 3.935001 7.272278 8.133131 6.369482 7.352564 6.663866 3.940939 4.994661 2.601947 2.542451 1.989584 2.724843 5.158365 6.791744 6.877260 8.570820 8.126065 6.113402 7.568468 4.537898 7.946917 9.528736 4.396384 2.873305 5.278314 0.000000 5.862697 7.871694 7.486073 3.213968 7.762604 5.694691 6.506534 2.070420 3.795689 5.946575 6.767286 6.468353 6.184727 6.414522 5.249085 3.728455 5.059304 6.796166 5.029682 6.006713 4.518061 3.340248 1.099424 5.909870 7.479046 5.970889 5.671306 3.631999 3.676961 4.720866 8.205534 8.169263 7.573348 4.468671 2.496693 6.062861 0.000000 6.989007 9.046374 8.976017 4.490193 8.396288 4.940427 6.041016 2.131673 2.674165 6.617897 6.926812 7.658716 7.637476 7.411693 6.670208 5.211404 5.538672 7.302333 5.055452 5.881706 4.134287 2.708983 1.101390 7.020321 8.419167 7.521643 7.164527 4.954017 5.372635 5.378276 9.218998 9.592909 7.645496 4.252641 3.568275 5.251025 1.815445 0.000000 6.386410 7.814033 8.031705 4.256176 7.229023 5.201261 5.433005 2.136836 2.735165 5.771779 5.962606 6.510509 6.611763 6.549473 5.950143 4.474932 4.980910 6.271119 4.592753 5.172748 4.196639 2.758473 1.102104 5.714207 7.602144 6.364438 6.634144 3.909698 4.610157 5.039953 7.962055 8.540843 6.600421 4.590250 3.394807 5.274482 1.820111 1.798819 0.000000 C12H16N2O9 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 0 316.1363999999998 AuxInfo=1/0/N:23,17,16,19,15,21,13,12,20,14,22,18,11,10,4,6,3,2,7,9,5,8,1/CRV:2.3,4.3,9.3,11.3,12.3,19.1,20.1,21.1/rA:39OOOOO1OO1OO1NNCCCCCC3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s10s12;s1s13;s4s15;s10;s5s10s11;s17;s7s11s19;s6s19;s8s9s21;s8;s12;s14;s13;s15;s16;s16;s17;s2;s3;s11;s21;s4;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924588 0.1908132 0.1440384 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= 14535 NPrTT= 75222 LenC2= 12727 LenP2D= 40449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.31D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1251.40934045540 -1250.71370849209 0.695631963310 -1251.49546446900 -0.781755976911 -1251.90369358872 -0.408229119721 -1251.91672841678 -0.013034828056 -1251.92188627945 -0.005157862679 -1251.92280447177 -0.000918192315 -1251.92297395388 -0.000169482112 -1251.92301334961 -0.000039395730 -1251.92301566210 -0.000002312487 -1251.92274695096 0.000268711142 -1251.92274643775 0.000000513206 -1251.92274775145 -0.000001313705 -1251.92274798981 -0.000000238359 -1251.92274809780 -0.000000107986 -1251.92274810037 -0.000000002576 -1251.92274810096 -0.000000000585 -1251.92274810101 -0.000000000055 -1251.92274810104 -0.000000000025 -1251.92274810 19 1.246515521709e+03 -7.256558696110e+03 2.596718764290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846083. IVT= 228660 IEndB= 228660 NGot= 2818572288 MDV= 2224821798 LenX= 2224821798 LenY= 2224752713 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629032. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.50D+02 8.71D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.87D+02 2.73D+00. 117 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 7.79D-01 7.08D-02. 117 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 5.36D-04 1.53D-03. 97 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 7.99D-08 1.75D-05. 12 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 8.50D-12 3.11D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.26D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.478 5.070 173.382 -1.532 -7.027 117.875 434.228 24.013 291.382 -19.525 -40.191 218.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3314.400S 2017-07-21T07:37:40.000+02:00 -18.84575 -18.80610 -18.79498 -18.79234 -18.78996 -18.77852 -18.77245 -18.76981 -18.76915 -14.10291 -14.08832 -10.08433 -10.05674 -10.05012 -10.02790 -10.00111 -9.99448 -9.99399 -9.98342 -9.97970 -9.97892 -9.97526 -9.95982 -1.03908 -1.02750 -0.99987 -0.98826 -0.96878 -0.96608 -0.94569 -0.94115 -0.93815 -0.92780 -0.88457 -0.77880 -0.74172 -0.72154 -0.70444 -0.66983 -0.65558 -0.65024 -0.61475 -0.58286 -0.56756 -0.54536 -0.54175 -0.53192 -0.51659 -0.50304 -0.49737 -0.48310 -0.47167 -0.46626 -0.45844 -0.45784 -0.44856 -0.44070 -0.43672 -0.43430 -0.41747 -0.41277 -0.40442 -0.40415 -0.40159 -0.39205 -0.38493 -0.37606 -0.37070 -0.36643 -0.35107 -0.34226 -0.33389 -0.32014 -0.30695 -0.29814 -0.29423 -0.29106 -0.27960 -0.27894 -0.26946 -0.26129 -0.25454 -0.24890 -0.24169 -0.23725 -0.23693 -0.22806 -0.10938 -0.08102 -0.06726 -0.00460 0.00240 0.02027 0.02496 0.03120 0.04037 0.04964 0.05747 0.06802 0.07274 0.07731 0.08783 0.09391 0.09839 0.10528 0.11319 0.11572 0.12068 0.12445 0.12573 0.13033 0.14262 0.14384 0.15262 0.15419 0.16065 0.17286 0.17821 0.18196 0.19048 0.19189 0.19731 0.20352 0.20841 0.21894 0.22623 0.22945 0.23354 0.24441 0.25405 0.25816 0.26805 0.27140 0.27884 0.28237 0.28744 0.29662 0.30514 0.31392 0.32305 0.32920 0.33230 0.34397 0.34952 0.35135 0.36358 0.36710 0.37034 0.38756 0.39939 0.40577 0.41186 0.42464 0.43320 0.43755 0.44265 0.45770 0.46298 0.46886 0.48034 0.48746 0.49341 0.49836 0.51043 0.52376 0.53459 0.55371 0.58211 0.59955 0.60644 0.61815 0.62539 0.63816 0.65761 0.67481 0.69739 0.71150 0.71736 0.73006 0.74999 0.75555 0.75868 0.77078 0.77284 0.78840 0.79231 0.79682 0.81405 0.82103 0.82756 0.83641 0.85221 0.86131 0.88574 0.88778 0.90335 0.90680 0.91323 0.92894 0.93210 0.94646 0.96141 0.96748 0.97443 0.98670 1.00589 1.02073 1.02933 1.03805 1.03983 1.05172 1.05532 1.07046 1.07224 1.08995 1.09527 1.11119 1.12290 1.13885 1.15146 1.17556 1.19275 1.21858 1.25386 1.27476 1.31913 1.34716 1.37940 1.44355 1.50950 1.62896 1.65141 1.66825 1.68028 1.69525 1.71149 1.75227 1.75972 1.80754 22.26867 22.35995 22.41428 22.43526 22.47451 22.48746 22.53688 22.53910 22.58479 22.58872 22.61433 22.70568 31.42339 31.46247 41.46599 41.48846 41.49691 41.50875 41.50985 41.51453 41.53529 41.54685 41.55139 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 O O O O O O O O O N N 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 -0.251187 -0.466074 -0.435849 -0.478171 -0.296436 -0.415169 -0.264208 -0.338726 -0.181533 -0.180600 -0.398850 -0.185431 -0.136981 -0.081303 -0.060449 -0.352948 -0.262066 0.233096 0.222101 0.117400 -0.305249 0.252963 -0.496534 0.236446 0.300195 0.225287 0.293580 0.186207 0.223628 0.356917 0.395623 0.377148 0.370506 0.272992 0.392289 0.386668 0.232788 0.262401 0.249530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O N N C C C C C C C C C C C C -0.251187 -0.070451 -0.058701 -0.085882 -0.296436 -0.028501 -0.264208 -0.338726 -0.181533 -0.180600 -0.028344 0.051014 0.088306 0.218892 0.233131 0.056887 0.094851 0.233096 0.222101 0.117400 -0.032257 0.252963 0.248185 0.00000 -6.01725078e-01 -6.95681883e-01 -1.42373972e+00 2.27477894e+02 5.07011976e+00 1.73382237e+02 -1.53179691e+00 -7.02707663e+00 1.17875065e+02 -9.7544 -3.6764 -0.0007 -0.0006 0.0007 3.6532 33.5821 38.6051 55.9341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5756 38.6014 55.8975 60.4555 80.0795 86.7933 108.9862 110.7545 125.3576 142.2983 157.2313 173.0437 186.3724 191.1940 212.0390 221.6004 245.1311 257.1628 283.9125 301.4033 323.5450 332.4916 339.7434 369.5729 380.2355 400.2198 421.5543 440.3987 451.8478 509.8232 527.1910 536.1757 563.3537 596.6139 604.7970 621.6469 634.2878 641.9583 681.0121 706.2702 710.1469 728.6958 739.6743 752.0627 785.4909 793.1293 809.3046 837.8647 862.9386 881.2839 922.6846 959.6190 971.8850 984.3873 994.9465 1024.7280 1027.0349 1037.0634 1046.3052 1056.4352 1066.5059 1073.8028 1086.2121 1115.3013 1129.1770 1149.3632 1180.5863 1213.0868 1226.1394 1227.6765 1245.2533 1248.2064 1259.7762 1268.3574 1282.0657 1307.7280 1312.0941 1324.0463 1331.3071 1339.0832 1348.0532 1364.0429 1377.3420 1378.5006 1409.1324 1410.8178 1422.9292 1426.6514 1451.7012 1467.5302 1469.6384 1596.1493 1616.0265 1650.4379 1678.8292 2933.0791 2973.7976 2986.8861 2995.5890 3013.1776 3055.2975 3059.0106 3108.2449 3123.6201 3130.7419 3150.0780 3385.7233 3400.4236 3462.3708 3477.3742 3516.8625 8.0160 4.6147 6.8416 5.9879 5.5511 6.8838 5.6078 1.1682 7.6775 6.1034 3.7397 5.5450 6.0881 5.5035 5.6499 5.4666 5.7941 5.0774 4.9127 5.7403 5.9637 9.7773 5.2935 7.0696 7.6147 7.2811 3.9146 4.8304 1.3556 3.1145 5.4877 3.7846 1.2490 2.3822 1.3600 5.3772 2.0455 2.0892 6.2747 3.8059 3.4119 4.4141 5.1748 4.3959 2.6385 3.7307 5.4163 6.1545 3.6479 4.2021 6.3833 2.7401 1.6556 2.3392 3.1796 4.3354 4.5310 5.1937 2.9008 3.5670 4.3859 4.6006 3.4847 1.2629 6.0206 1.4284 1.1563 1.2913 1.2725 4.3062 1.5592 1.2540 1.3873 1.2488 1.3455 1.1838 1.4513 1.2243 1.2283 1.4594 1.6396 1.9173 1.4831 1.6865 1.5100 1.4537 1.1574 2.5188 1.0504 1.0504 1.0786 5.4871 8.6677 6.2203 9.6795 1.0566 1.0868 1.1016 1.0872 1.0285 1.0874 1.0855 1.0888 1.1054 1.0955 1.1065 1.0696 1.0657 1.0651 1.0651 1.0773 0.0053 0.0041 0.0126 0.0129 0.0210 0.0306 0.0392 0.0084 0.0711 0.0728 0.0545 0.0978 0.1246 0.1185 0.1497 0.1582 0.2051 0.1978 0.2333 0.3072 0.3678 0.6368 0.3600 0.5689 0.6486 0.6871 0.4099 0.5520 0.1631 0.4770 0.8986 0.6410 0.2336 0.4996 0.2931 1.2243 0.4849 0.5073 1.7146 1.1185 1.0138 1.3810 1.6681 1.4649 0.9591 1.3827 2.0902 2.5456 1.6005 1.9228 3.2019 1.4867 0.9214 1.3355 1.8545 2.6823 2.8159 3.2910 1.8711 2.3455 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