Gaussian 09 GINC-KIMIK2123 CBGUSER 000051073 EM64L-G09RevD.01 16-May-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 184.15249999999997 0 1 AuxInfo=1/0/N:13,14,15,8,7,6,10,4,12,11,9,3,5,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s5;s3s9;s2s10;s9;s2;s2;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22322.inp" -scrdir="/scratch/" chk=000051073.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051073 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 3 4 5 12 14 15 6 11 7 16 17 9 10 8 18 19 8 20 21 22 23 11 13 12 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.3743 1.4515 1.3678 1.459 1.4637 1.4635 1.4919 1.381 1.528 1.0932 1.0956 1.3781 1.4789 1.5302 1.097 1.0959 1.5289 1.0973 1.0955 1.0957 1.0975 1.4174 1.4765 1.5411 1.0965 1.0951 1.0816 1.0988 1.0978 1.0949 1.095 1.0948 1.0962 1.0941 1.0968 1.0961 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 12 12 14 1 1 6 1 1 1 7 7 16 1 1 9 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 11 5 5 5 12 12 24 3 3 9 2 2 2 10 10 27 9 9 9 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 4 5 5 14 15 15 6 11 11 7 16 17 16 17 17 9 10 10 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 13 13 12 24 25 24 25 25 9 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 124.3643 110.2081 125.3647 110.5861 110.5897 110.3259 121.8036 107.1493 131.0278 112.605 109.0886 106.6686 108.8501 110.366 109.1988 107.5597 122.6983 129.7398 112.0135 108.4973 110.1756 109.3658 109.4897 107.1705 110.6637 109.7235 109.7364 109.2454 110.2912 107.1098 110.7727 109.6789 109.7677 110.1665 109.3086 107.0714 107.4797 126.5564 125.9639 112.4038 106.8298 111.8039 110.2791 110.0526 105.1732 107.6031 125.351 127.0448 112.078 111.0761 109.1057 109.8284 108.1757 106.3685 110.8189 111.3837 110.5889 107.7011 108.3817 107.8389 112.4431 111.8288 110.3287 109.153 107.6909 105.0557 112.1702 110.6091 110.6111 108.3665 108.3716 106.5102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 3 5 5 5 3 3 4 4 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 1 1 1 11 11 11 1 1 6 6 1 1 1 16 16 16 17 17 17 1 1 10 10 1 1 1 9 9 9 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 13 13 5 5 5 11 11 11 5 5 5 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 6 11 6 11 7 16 17 7 16 17 9 10 9 10 10 27 28 10 27 28 32 33 34 32 33 34 35 36 37 35 36 37 8 18 19 8 18 19 9 26 9 26 8 20 21 8 20 21 8 20 21 11 13 11 13 12 24 25 12 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 3 26 3 26 29 30 31 29 30 31 2 27 28 2 27 28 2 27 28 4.0442 -177.3887 -178.711 -0.1439 -17.3756 -138.3349 103.8345 165.7954 44.8361 -72.9945 0.1489 179.6579 177.3599 -3.1311 -61.9242 61.3473 178.2914 175.564 -61.1646 55.7795 -52.6761 70.5432 -172.9179 69.9897 -166.791 -50.2521 61.8283 -177.0571 -59.2942 -60.8353 60.2793 178.0422 -18.5658 102.259 -140.7035 163.2492 -75.926 41.1115 0.0818 -179.5581 178.4675 -1.1723 44.8664 -75.7604 166.8092 165.962 45.3351 -72.0952 -74.2106 165.1626 47.7323 -0.0939 179.8378 -179.5565 0.3752 90.6024 -148.309 -33.7563 -90.0065 31.0822 145.6348 46.1808 168.0005 -74.6238 -74.1397 47.68 165.0558 168.7093 -69.471 47.9047 -60.4859 177.9808 60.5904 60.425 -61.1082 -178.4986 177.8974 56.3641 -61.0263 0.0072 179.6392 -179.9251 -0.2931 54.9732 174.8561 -65.241 -125.1073 -5.2243 114.6786 -178.7287 57.3 -58.4021 62.1811 -61.7902 -177.4922 -53.4078 -177.3791 66.9188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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= 9045 NPrTT= 44932 LenC2= 8366 LenP2D= 27490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00178 0.00241 0.00315 0.00358 0.00499 0.00591 0.00691 0.00773 0.01202 0.01360 0.01905 0.02159 0.02356 0.02387 0.03045 0.03493 0.04287 0.04427 0.04487 0.04808 0.04912 0.05070 0.05335 0.05460 0.05580 0.05894 0.06140 0.07009 0.07105 0.07313 0.07326 0.07356 0.07496 0.07671 0.07893 0.08060 0.08856 0.09289 0.09359 0.09404 0.09846 0.11169 0.11997 0.12466 0.13075 0.15303 0.15594 0.15819 0.15903 0.16007 0.16043 0.16298 0.16387 0.16600 0.16981 0.17914 0.18479 0.19093 0.19253 0.20909 0.23579 0.24164 0.24235 0.24604 0.25247 0.26349 0.28229 0.28565 0.28931 0.29248 0.32378 0.32629 0.33669 0.33768 0.33877 0.33974 0.33980 0.34040 0.34069 0.34116 0.34140 0.34157 0.34169 0.34191 0.34206 0.34256 0.34257 0.34441 0.34463 0.34581 0.34670 0.34930 0.35278 0.35924 0.36139 0.36985 0.37924 0.38812 0.39378 0.41122 0.43260 0.47840 0.49542 0.56350 RFO step: Lambda=-4.95384006D-08. 1 2 0.00077798 0.00000035 0.00000019 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.65264 2.78820 2.66923 2.80273 2.79156 2.79220 2.85459 2.64531 2.91497 2.08855 2.09837 2.66000 2.84637 2.92722 2.09951 2.08982 2.92117 2.09338 2.09001 2.08947 2.09494 2.72533 2.85401 2.93612 2.08869 2.09347 2.06027 2.11974 2.09181 2.08841 2.09348 2.09100 2.11866 2.08427 2.08780 2.11740 2.08860 2.08797 2.17061 1.91201 2.19702 1.97697 1.95111 1.94571 2.11785 1.87367 2.29017 1.93689 1.90615 1.91295 1.92845 1.90749 1.87069 1.87599 2.13933 2.26748 1.95002 1.92022 1.91409 1.89171 1.93046 1.85485 1.93201 1.91570 1.89391 1.90820 1.93795 1.87514 1.91576 1.91939 1.92140 1.92756 1.90774 1.87156 1.87105 2.20946 2.20265 1.97644 1.88613 1.95102 1.91381 1.87629 1.85640 1.89204 2.18717 2.20391 1.97413 1.95629 1.87553 1.89568 1.89663 1.86133 1.95037 1.95142 1.94455 1.87028 1.87578 1.86692 1.97393 1.92827 1.90907 1.88675 1.88485 1.87809 1.98048 1.91493 1.91473 1.88266 1.88333 1.88506 0.13181 -3.06223 -3.09572 -0.00658 -0.37125 -2.50142 1.73721 2.87034 0.74017 -1.30438 0.00618 -3.10812 3.06022 -0.05408 -1.14074 1.00967 3.04915 2.92661 -1.20618 0.83331 -1.05584 1.06169 3.12596 1.16285 -3.00281 -0.93854 1.12604 -3.05001 -0.98179 -1.10661 1.00052 3.06873 -0.36110 1.74094 -2.50804 2.84706 -1.33409 0.70012 0.00441 -3.12491 3.08645 -0.04288 0.84723 -1.26079 2.97800 2.96435 0.85634 -1.18806 -1.26445 2.91072 0.86632 -0.00333 -3.13805 3.10827 -0.02645 1.48463 -2.67491 -0.63788 -1.62302 0.50063 2.53766 0.83238 2.95642 -1.26834 -1.28624 0.83780 2.89623 2.96999 -1.18916 0.86927 -1.10828 3.05577 1.00071 1.00418 -1.11496 3.11317 3.07013 0.95099 -1.10406 -0.00066 3.12851 3.13410 -0.01992 -0.17780 1.91860 -2.27649 2.97192 -1.21486 0.87324 -2.98709 1.11256 -0.90591 1.18804 -0.99550 -3.01396 -0.82317 -3.00671 1.25801 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00006 -0.00009 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00008 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00006 0.00014 -0.00007 -0.00004 -0.00010 -0.00003 0.00012 -0.00004 0.00003 -0.00002 0.00018 -0.00012 -0.00003 -0.00003 -0.00002 0.00003 0.00005 -0.00001 0.00009 -0.00003 -0.00004 -0.00005 -0.00019 0.00000 0.00013 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-0.00005 0.00005 0.00010 -0.00001 -0.00005 -0.00003 0.00005 -0.00006 0.00002 0.00001 0.00000 -0.00006 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00041 -0.00020 -0.00010 0.00011 0.00002 0.00001 -0.00003 -0.00034 -0.00035 -0.00039 -0.00003 0.00011 0.00029 0.00042 0.00048 0.00047 0.00043 0.00081 0.00080 0.00076 0.00020 0.00025 0.00025 -0.00017 -0.00012 -0.00012 -0.00032 -0.00029 -0.00027 -0.00007 -0.00003 -0.00002 0.00047 0.00056 0.00053 0.00020 0.00030 0.00026 -0.00015 -0.00014 0.00009 0.00010 0.00024 0.00022 0.00016 0.00027 0.00025 0.00019 0.00024 0.00022 0.00016 -0.00007 0.00011 -0.00022 -0.00004 -0.00071 -0.00069 -0.00074 -0.00054 -0.00052 -0.00057 -0.00018 -0.00019 -0.00019 -0.00027 -0.00028 -0.00028 -0.00026 -0.00027 -0.00028 -0.00015 -0.00013 -0.00012 -0.00012 -0.00010 -0.00010 -0.00008 -0.00006 -0.00006 0.00014 0.00012 -0.00004 -0.00005 0.00001 0.00008 0.00001 0.00022 0.00029 0.00022 -0.00016 -0.00017 -0.00018 -0.00019 -0.00020 -0.00020 -0.00021 -0.00022 -0.00023 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00002 -0.00006 -0.00009 -0.00003 0.00003 0.00010 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00010 -0.00005 0.00008 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00015 -0.00028 -0.00016 -0.00009 0.00000 0.00009 -0.00006 0.00006 0.00002 0.00019 -0.00018 -0.00003 0.00001 -0.00010 0.00006 0.00009 0.00001 0.00002 0.00001 -0.00008 -0.00006 -0.00028 0.00005 0.00014 0.00004 0.00004 0.00003 0.00000 -0.00004 -0.00001 0.00013 -0.00007 -0.00001 -0.00005 0.00010 -0.00006 0.00010 -0.00007 -0.00009 -0.00008 0.00018 -0.00004 0.00004 -0.00007 0.00003 0.00005 0.00008 -0.00008 -0.00003 0.00010 -0.00013 -0.00030 -0.00003 0.00015 0.00029 -0.00003 -0.00007 0.00006 0.00003 -0.00008 0.00001 -0.00005 0.00001 -0.00011 0.00002 0.00002 0.00005 0.00000 0.00002 0.00005 0.00009 -0.00005 -0.00001 -0.00068 -0.00092 -0.00093 -0.00056 -0.00080 -0.00081 -0.00010 0.00062 -0.00020 0.00051 0.00070 0.00075 0.00059 0.00103 0.00109 0.00092 -0.00020 -0.00012 -0.00013 -0.00059 -0.00051 -0.00052 -0.00036 -0.00035 -0.00030 -0.00020 -0.00019 -0.00014 0.00040 0.00048 0.00043 0.00036 0.00045 0.00039 0.00012 -0.00029 0.00015 -0.00026 0.00073 0.00083 0.00069 0.00089 0.00099 0.00085 0.00086 0.00096 0.00082 0.00016 0.00023 -0.00063 -0.00056 -0.00065 -0.00074 -0.00088 0.00025 0.00016 0.00001 -0.00019 -0.00006 -0.00010 -0.00027 -0.00014 -0.00018 -0.00016 -0.00003 -0.00007 -0.00030 -0.00034 -0.00035 -0.00039 -0.00043 -0.00045 -0.00031 -0.00035 -0.00036 -0.00017 0.00023 -0.00024 0.00017 0.00068 0.00083 0.00082 0.00076 0.00090 0.00090 0.00037 0.00026 0.00038 0.00046 0.00034 0.00046 0.00045 0.00034 0.00046 2.65269 2.78820 2.66921 2.80274 2.79155 2.79226 2.85457 2.64525 2.91488 2.08852 2.09840 2.66009 2.84641 2.92722 2.09952 2.08983 2.92119 2.09338 2.08999 2.08946 2.09495 2.72534 2.85400 2.93608 2.08867 2.09348 2.06028 2.11976 2.09178 2.08831 2.09343 2.09108 2.11865 2.08425 2.08780 2.11737 2.08860 2.08797 2.17057 1.91200 2.19706 1.97712 1.95084 1.94554 2.11776 1.87367 2.29027 1.93684 1.90621 1.91296 1.92864 1.90732 1.87066 1.87600 2.13923 2.26754 1.95011 1.92023 1.91411 1.89172 1.93037 1.85479 1.93172 1.91575 1.89405 1.90824 1.93799 1.87517 1.91576 1.91935 1.92139 1.92768 1.90767 1.87154 1.87100 2.20957 2.20259 1.97655 1.88606 1.95093 1.91373 1.87647 1.85636 1.89208 2.18710 2.20394 1.97417 1.95636 1.87546 1.89565 1.89673 1.86120 1.95008 1.95139 1.94470 1.87057 1.87575 1.86684 1.97399 1.92830 1.90899 1.88676 1.88480 1.87810 1.98037 1.91496 1.91474 1.88271 1.88333 1.88508 0.13186 -3.06214 -3.09577 -0.00659 -0.37193 -2.50234 1.73629 2.86978 0.73937 -1.30519 0.00609 -3.10750 3.06001 -0.05357 -1.14004 1.01042 3.04974 2.92764 -1.20509 0.83423 -1.05604 1.06157 3.12583 1.16226 -3.00332 -0.93906 1.12569 -3.05036 -0.98210 -1.10681 1.00033 3.06859 -0.36070 1.74142 -2.50761 2.84742 -1.33364 0.70051 0.00452 -3.12520 3.08659 -0.04313 0.84796 -1.25995 2.97869 2.96524 0.85733 -1.18721 -1.26359 2.91168 0.86714 -0.00317 -3.13783 3.10765 -0.02701 1.48398 -2.67565 -0.63877 -1.62277 0.50078 2.53766 0.83219 2.95636 -1.26844 -1.28651 0.83766 2.89605 2.96983 -1.18919 0.86920 -1.10858 3.05543 1.00036 1.00378 -1.11539 3.11272 3.06982 0.95065 -1.10442 -0.00083 3.12874 3.13386 -0.01975 -0.17712 1.91943 -2.27567 2.97268 -1.21396 0.87413 -2.98672 1.11282 -0.90553 1.18850 -0.99515 -3.01350 -0.82272 -3.00637 1.25847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.003378 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188492e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 3 4 5 12 14 15 6 11 7 16 17 9 10 8 18 19 8 20 21 22 23 11 13 12 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4037 1.4755 1.4125 1.4831 1.4772 1.4776 1.5106 1.3998 1.5425 1.1052 1.1104 1.4076 1.5062 1.549 1.111 1.1059 1.5458 1.1078 1.106 1.1057 1.1086 1.4422 1.5103 1.5537 1.1053 1.1078 1.0903 1.1217 1.1069 1.1051 1.1078 1.1065 1.1211 1.103 1.1048 1.1205 1.1052 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 4 12 12 14 1 1 6 1 1 1 7 7 16 1 1 9 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 11 5 5 5 12 12 24 3 3 9 2 2 2 10 10 27 9 9 9 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 4 5 5 14 15 15 6 11 11 7 16 17 16 17 17 9 10 10 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 13 13 12 24 25 24 25 25 9 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 124.3669 109.5499 125.8799 113.2721 111.7905 111.4808 121.3439 107.3534 131.2173 110.9759 109.2145 109.6037 110.4922 109.2912 107.1829 107.4863 122.5743 129.917 111.7278 110.0203 109.6691 108.3871 110.6071 106.2752 110.6958 109.7614 108.5133 109.332 111.0365 107.4375 109.765 109.9729 110.0881 110.4409 109.3056 107.2322 107.2033 126.5928 126.2025 113.2419 108.0673 111.7853 109.6532 107.5034 106.364 108.4057 125.3156 126.2746 113.109 112.0869 107.46 108.6146 108.6687 106.6463 111.7482 111.8079 111.4143 107.159 107.4741 106.9664 113.0976 110.4816 109.3815 108.1028 107.9937 107.6065 113.4732 109.7175 109.7058 107.8687 107.9068 108.0058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 3 5 5 5 3 3 4 4 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 1 1 1 11 11 11 1 1 6 6 1 1 1 16 16 16 17 17 17 1 1 10 10 1 1 1 9 9 9 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 13 13 5 5 5 11 11 11 5 5 5 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 6 11 6 11 7 16 17 7 16 17 9 10 9 10 10 27 28 10 27 28 32 33 34 32 33 34 35 36 37 35 36 37 8 18 19 8 18 19 9 26 9 26 8 20 21 8 20 21 8 20 21 11 13 11 13 12 24 25 12 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 3 26 3 26 29 30 31 29 30 31 2 27 28 2 27 28 2 27 7.5523 -175.4526 -177.3719 -0.3768 -21.271 -143.321 99.5349 164.4586 42.4085 -74.7356 0.3542 -178.0819 175.3375 -3.0987 -65.3593 57.8497 174.7036 167.6822 -69.1088 47.7451 -60.495 60.8303 179.1043 66.6263 -172.0483 -53.7744 64.5176 -174.7526 -56.2527 -63.4042 57.3256 175.8255 -20.6896 99.7483 -143.7003 163.1244 -76.4377 40.1136 0.2525 -179.0444 176.8403 -2.4566 48.5425 -72.2377 170.6269 169.8449 49.0647 -68.0707 -72.4478 166.7721 49.6367 -0.1908 -179.7972 178.0909 -1.5155 85.0629 -153.2611 -36.5479 -92.9922 28.6838 145.397 47.6921 169.3903 -72.6706 -73.6959 48.0023 165.9415 170.168 -68.1338 49.8053 -63.4998 175.0824 57.3365 57.535 -63.8828 178.3713 175.9057 54.4879 -63.258 -0.0378 179.2505 179.5706 -1.1411 -10.1874 109.9277 -130.4332 170.2785 -69.6064 50.0327 -171.1477 63.7448 -51.9049 68.0698 -57.0377 -172.6874 -47.1641 -172.2717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:13,14,15,8,7,6,10,4,12,11,9,3,5,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s5;s3s9;s2s10;s9;s2;s2;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649945 0.000000 1.403716 5.900252 0.000000 1.475454 4.612086 2.546692 0.000000 1.412496 3.867985 2.300550 2.571967 0.000000 2.541312 7.105177 1.510583 3.027731 3.735513 0.000000 2.487133 6.123704 2.873891 1.542534 3.835933 2.531494 0.000000 2.863546 6.963381 2.532544 2.540538 4.256462 1.549018 1.545816 0.000000 2.274063 4.902792 2.305274 3.704339 1.407611 3.793989 4.706528 4.746980 0.000000 2.560233 2.534294 3.737667 3.089788 1.506232 5.081085 4.568271 5.316770 2.640276 0.000000 2.258789 6.034292 1.399838 3.681999 2.293920 2.651048 4.243702 3.888154 1.442180 3.775920 0.000000 3.384657 1.483142 4.527605 3.642037 2.555349 5.789405 5.176567 5.810131 3.535622 1.553727 4.604774 0.000000 3.744109 5.220460 3.767497 5.120007 2.607085 5.213949 6.200846 6.242172 1.510278 3.275091 2.633205 4.016772 0.000000 5.546867 1.477230 6.732337 5.730640 4.497134 8.062856 7.253781 8.111321 5.310759 3.070975 6.624564 2.472488 5.246545 0.000000 5.593768 1.477569 6.783289 5.395821 4.980885 7.875734 6.832261 7.566229 5.964625 3.838338 6.984991 2.451512 6.290117 2.442128 0.000000 2.114662 4.230196 3.361030 1.105211 2.783569 3.951661 2.189646 3.498493 4.081490 2.832787 4.334702 3.539419 5.364221 5.253599 5.151333 0.000000 2.123524 4.249078 3.132090 1.110410 2.988959 3.586113 2.178110 2.881976 4.129952 3.289686 4.185282 3.335288 5.468239 5.542576 4.757118 1.783145 0.000000 3.133848 7.775454 2.159940 3.588577 4.259146 1.111014 2.869456 2.172447 4.253711 5.589384 3.098012 6.507773 5.608560 8.641607 8.665143 4.321431 4.352546 0.000000 3.370713 7.775133 2.151604 3.959326 4.413368 1.105884 3.494518 2.197332 4.210640 5.822187 2.895700 6.391919 5.501587 8.735226 8.447599 4.952310 4.328387 1.773695 0.000000 2.843903 6.628247 3.120359 2.182211 4.093903 2.741833 1.107768 2.179554 4.882569 4.842709 4.397906 5.719947 6.336059 7.616595 7.499152 2.460220 3.086889 2.637854 3.795936 0.000000 3.422645 6.384878 3.932749 2.164720 4.697009 3.503844 1.105984 2.200035 5.689049 5.200917 5.302174 5.623012 7.166222 7.607789 6.938722 2.561628 2.425845 3.835529 4.360833 1.784555 0.000000 3.920534 8.003338 3.477859 3.502982 5.319526 2.189087 2.192253 1.105701 5.754594 6.376797 4.782238 6.892177 7.239100 9.167654 8.574663 4.351321 3.841316 2.431199 2.591071 2.548841 2.514097 0.000000 3.120920 6.737111 2.894455 2.754342 4.408525 2.192729 2.179827 1.108595 4.915082 5.387866 4.140892 5.583672 6.363335 7.978503 7.144144 3.806579 2.653704 3.086198 2.478341 3.093187 2.553684 1.782644 0.000000 3.400659 2.858607 4.400668 4.101347 2.126743 5.823612 5.516865 6.241515 2.802526 1.105289 4.138161 2.188810 2.937433 2.826876 4.259167 3.769537 4.386344 6.229260 6.531719 5.657536 6.201640 7.289257 6.377323 0.000000 2.771025 2.667092 4.098102 2.835257 2.175902 5.260278 4.246665 5.279896 3.465234 1.107817 4.415793 2.162566 4.233517 3.278491 3.995757 2.203588 3.152438 5.659821 6.140971 4.417476 4.743182 6.268046 5.457545 1.771687 0.000000 3.311580 7.027522 2.216459 4.687033 3.348419 3.035781 5.059410 4.461144 2.264750 4.798191 1.090250 5.585479 2.998645 7.548789 7.944602 5.381306 5.174665 3.339381 2.940293 5.155514 6.128004 5.213378 4.718200 5.049281 5.475773 0.000000 3.829388 2.170043 4.720974 4.381087 2.832785 6.058062 5.870260 6.267437 3.387100 2.187454 4.514440 1.121719 3.553888 2.759300 2.822221 4.460248 4.051836 6.831549 6.500917 6.440426 6.408823 7.369143 5.962599 2.494774 3.084158 5.365706 0.000000 3.105565 2.100050 4.236857 3.080005 2.736139 5.308203 4.544473 5.109515 3.805386 2.177255 4.579837 1.106940 4.580256 3.400744 2.576120 3.176872 2.497267 6.126703 5.880078 5.254837 4.882062 6.166576 4.747891 3.089679 2.560724 5.574761 1.787445 0.000000 4.112076 4.591710 4.464745 5.331613 2.767438 5.961140 6.568217 6.835024 2.176958 2.890090 3.527661 3.613210 1.105140 4.375956 5.741565 5.371437 5.644030 6.348484 6.372431 6.690569 7.459172 7.868324 6.949430 2.239898 3.833371 4.041191 3.180146 4.401106 0.000000 4.328624 5.511346 4.232715 5.685632 3.278769 5.615077 6.770323 6.636352 2.179752 3.918975 3.044844 4.286038 1.107820 5.565323 6.378909 6.054101 5.860613 6.140725 5.717668 7.038614 7.708431 7.637484 6.597967 3.669890 4.970878 3.216780 3.567433 4.777709 1.780729 0.000000 4.372554 6.205360 4.176802 5.794128 3.380778 5.510401 6.717840 6.706282 2.173845 4.132798 2.920033 5.049554 1.106510 6.124826 7.340239 6.017701 6.282800 5.717429 5.757937 6.700279 7.742964 7.623721 6.957611 3.687572 4.973876 2.986000 4.642416 5.619390 1.783277 1.779618 0.000000 5.936756 2.176837 6.980668 6.323830 4.764201 8.376863 7.865124 8.558325 5.321898 3.517487 6.678885 2.793040 4.996894 1.121145 2.805582 5.995596 6.096523 9.004512 8.938995 8.269572 8.299552 9.645172 8.362051 3.135341 4.011919 7.505802 2.608830 3.762326 4.104799 5.129825 5.883935 0.000000 5.286646 2.130475 6.454787 5.569098 4.169850 7.813131 7.051177 7.973056 4.948275 2.736066 6.297166 2.747717 4.845202 1.102951 3.398861 4.994283 5.598325 8.267627 8.548989 7.259972 7.488222 9.012608 7.989604 2.212082 2.844736 7.212523 3.124814 3.759735 3.905179 5.352794 5.595574 1.800535 0.000000 6.487130 2.118031 7.729092 6.508137 5.517581 9.011879 7.998222 8.951584 6.393126 4.049097 7.692184 3.418530 6.333188 1.104817 2.640250 5.931338 6.275418 9.577994 9.719461 8.353682 8.241863 9.980415 8.807720 3.827509 4.055612 8.634054 3.772024 4.209034 5.430353 6.652098 7.182956 1.800795 1.781654 0.000000 6.027160 2.181189 7.080574 6.029358 5.306416 8.225538 7.477783 8.034768 6.077404 4.296892 7.116865 2.803182 6.218127 2.785003 1.120478 5.929267 5.355029 9.075204 8.678321 8.188930 7.663475 9.069560 7.531212 4.606224 4.697595 7.988907 2.715790 2.991697 5.691183 6.120486 7.290019 2.685709 3.820692 3.065162 0.000000 6.509344 2.122901 7.758570 6.195900 5.900721 8.829956 7.596641 8.447846 6.931810 4.636557 7.991640 3.405542 7.209824 2.673326 1.105242 5.812222 5.585911 9.577297 9.452903 8.217103 7.608626 9.424310 8.056222 4.954399 4.622252 8.970817 3.833313 3.586214 6.566475 7.345224 8.227050 3.149635 3.649334 2.391032 1.799168 0.000000 5.331682 2.122500 6.499890 4.928322 4.991005 7.431201 6.254810 6.946549 6.054504 4.052788 6.887284 2.674008 6.608447 3.397210 1.104907 4.791582 4.131478 8.270499 7.982820 7.024155 6.245663 7.903660 6.437846 4.714142 4.124685 7.859986 3.167604 2.316110 6.216556 6.688094 7.676272 3.819434 4.229672 3.642732 1.799333 1.788113 0.000000 0.8945243 0.3397142 0.2645201 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= 191 191 191 191 191 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 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 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 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 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 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 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= 9045 NPrTT= 44932 LenC2= 8334 LenP2D= 27255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.16D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.855517872257 -616.963262485649 -0.107744613392 -617.176464571396 -0.213202085747 -617.180641248184 -0.004176676788 -617.201052658432 -0.020411410247 -617.201303188508 -0.000250530076 -617.201327288399 -0.000024099891 -617.201329505789 -0.000002217390 -617.201202583849 0.000126921941 -617.201202773369 -0.000000189520 -617.201202996888 -0.000000223519 -617.201203104602 -0.000000107714 -617.201203114807 -0.000000010205 -617.201203114962 -0.000000000155 -617.201203115024 -0.000000000062 -617.201203115032 -0.000000000008 -617.201203115 16 6.150465610533e+02 -3.505632309114e+03 1.237436007991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739658. IVT= 134248 IEndB= 134248 NGot= 4160749568 MDV= 3981717251 LenX= 3981717251 LenY= 3981679174 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60934042e-03 -6.08506234e-01 -8.48067072e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015661892 -0.019107222 0.005584003 0.004816405 -0.005919912 0.004896498 -0.016314621 -0.001616049 -0.006927477 0.001045198 -0.006809903 0.000195762 0.016593794 -0.001921008 0.007245635 -0.001135173 0.000589276 -0.000083384 -0.002307145 0.002216181 -0.000809900 -0.003493083 -0.002759205 -0.001039967 -0.003319535 0.015332253 -0.004995786 0.006009588 0.006271364 -0.000251538 -0.008403804 0.011418856 -0.004724349 -0.009403962 -0.007716398 0.009490133 0.006495620 0.007296259 0.000008445 0.008428771 -0.006781209 0.011211524 0.001132609 -0.010049278 0.002732445 0.006625026 -0.003513638 0.004178629 0.004196853 -0.009937123 -0.003795021 -0.007746235 0.000754239 0.005485151 -0.003314578 0.004129819 -0.003881027 -0.002332927 0.001926723 0.006238302 0.002346267 -0.006418041 0.000148611 -0.006063188 -0.002994080 -0.000138642 0.002619113 -0.001926567 -0.006468635 0.004755485 0.004155058 0.001236721 0.001386951 -0.007916084 0.002392522 -0.002391473 0.004902006 -0.001879837 -0.000095051 0.012801179 -0.007997300 -0.001958186 -0.005375494 -0.003141911 0.008056516 0.002084631 -0.003140223 -0.002217653 0.004614582 -0.001566423 0.005471863 0.005023170 0.006380916 0.001140245 0.013390191 -0.007061548 -0.004890913 0.002400504 0.003465195 0.005286574 -0.003452580 -0.001260618 0.004052153 0.009119377 -0.011638914 0.005561580 -0.001021835 0.002713881 -0.004971196 -0.003190041 -0.002801874 0.019107222 0.006359983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.214205522858 -617.214216544317 -0.000011021460 -617.214216511545 0.000000032772 -617.214216613994 -0.000000102449 -617.214216614455 -0.000000000461 -617.214216615382 -0.000000000927 -617.214216615396 -0.000000000015 -617.214216615423 -0.000000000027 -617.214216615 8 6.139457226500e+02 -3.470687066900e+03 1.220672824710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739658. IVT= 134248 IEndB= 134248 NGot= 4160749568 MDV= 3981717251 LenX= 3981717251 LenY= 3981679174 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.022944 -13.983595 -9.933537 -9.911046 -9.905719 -9.904591 -9.904499 -9.901452 -9.901395 -9.896801 -9.895508 -9.891534 -9.874847 -9.873964 -9.859281 -0.880359 -0.828804 -0.742258 -0.709712 -0.692887 -0.664457 -0.630773 -0.617210 -0.612721 -0.583312 -0.552176 -0.524239 -0.508753 -0.485320 -0.460708 -0.436364 -0.415366 -0.412727 -0.410287 -0.388945 -0.388439 -0.384830 -0.374982 -0.363070 -0.356594 -0.347320 -0.343762 -0.340830 -0.338403 -0.320483 -0.318476 -0.312614 -0.311101 -0.298723 -0.293791 -0.288658 -0.283490 -0.281068 -0.274329 -0.178609 -0.156540 -0.151043 0.018098 0.052994 0.073428 0.082203 0.088475 0.092177 0.107259 0.107988 0.111277 0.114620 0.120800 0.123783 0.138762 0.145593 0.147388 0.148697 0.155300 0.156670 0.168199 0.169417 0.172308 0.177537 0.181308 0.184586 0.192091 0.195965 0.198457 0.200903 0.212615 0.215951 0.218447 0.223744 0.229287 0.236351 0.246695 0.250445 0.257264 0.271552 0.273043 0.276700 0.284669 0.290071 0.297067 0.302906 0.307470 0.314305 0.323652 0.333761 0.343075 0.353046 0.357588 0.370032 0.373020 0.378907 0.384895 0.391548 0.393586 0.399452 0.406407 0.428459 0.433222 0.442266 0.451405 0.465718 0.477601 0.489957 0.496314 0.501559 0.523177 0.541906 0.561201 0.587413 0.596152 0.604125 0.614250 0.644780 0.663267 0.673639 0.724689 0.742628 0.777952 0.800916 0.824862 0.843924 0.863423 0.872815 0.902206 0.920814 0.927155 0.935635 0.945326 0.953178 0.975998 0.986342 1.002338 1.035554 1.050864 1.054731 1.070155 1.092241 1.096105 1.101121 1.112404 1.115466 1.128490 1.132036 1.151505 1.163468 1.176796 1.177335 1.185866 1.234024 1.252182 1.297905 1.303551 1.331955 1.344928 1.377044 1.433837 1.447780 1.536620 1.550109 22.410493 22.499095 22.535969 22.543877 22.595941 22.599180 22.617230 22.647836 22.656538 22.674858 22.688293 22.720604 22.818311 31.531818 31.561210 22.045317 22.050164 15.958458 15.958549 15.957781 15.957740 15.956035 15.955617 15.957722 15.958414 15.957262 15.956362 15.956679 15.955619 15.954304 1.790844 1.747890 1.394304 1.512666 1.488131 1.487384 1.416462 1.580640 1.432800 1.498151 1.545164 1.444389 1.412533 1.366443 1.262745 1.135747 1.000750 1.124648 1.205623 1.191375 1.032229 1.121939 1.200954 1.069798 1.232239 1.284532 1.016512 1.178209 1.061972 1.157657 1.227223 1.268218 1.414985 1.357316 1.127275 1.229421 1.352614 1.276281 1.423451 1.410614 1.583342 1.371367 1.661619 1.392030 1.132494 1.074866 1.102565 1.328917 1.105386 1.272235 1.135163 1.189729 1.194644 1.187041 1.175737 0.913632 1.173473 1.170235 1.156349 1.106503 1.124528 1.177914 1.114977 1.177172 1.201270 1.378591 1.202710 1.325874 1.254300 1.389519 1.139689 1.436603 1.271387 1.294710 1.454910 1.434847 1.334303 1.435006 1.473716 1.338339 1.462804 1.569605 1.450955 1.455751 1.532438 1.436093 1.664737 1.387207 1.405898 1.176127 1.794751 1.724255 1.788638 2.226833 1.736119 2.272607 1.889981 2.084400 2.044556 1.969731 2.151717 2.012479 1.741063 2.012131 2.024924 1.771953 2.162330 2.225425 2.111996 1.866587 2.416805 2.494479 2.280485 1.758612 2.172443 2.197124 2.183445 2.149522 2.489720 2.638928 2.322119 2.282229 2.238511 2.345382 2.306866 2.653747 2.973930 2.633453 2.904183 3.091384 3.020945 2.714326 2.951057 3.009011 2.918302 2.914573 2.996968 2.592705 2.869856 2.584405 2.662548 2.653758 2.771847 2.766475 2.690056 2.673648 2.688872 2.618622 2.777795 2.783139 2.779818 2.637474 2.779633 2.643575 2.706975 2.669312 2.741843 2.739261 2.768078 2.755403 3.176663 3.201910 3.466856 4.085613 57.409004 57.411833 57.399696 57.403654 57.404654 57.397493 57.409323 57.392931 57.381147 57.388637 57.385670 57.390141 57.389917 80.072260 80.072609 6.139457226500D+02 PT11921.500S 2017-05-16T07:19:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.216090 -0.037977 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15920 0.83099 0.82483 0.72953 0.99148 0.96553 1.12294 0.14000 0.09951 0.39846 1.15941 0.83093 0.83364 0.72856 0.91196 1.05655 1.03802 0.08037 0.22019 0.21443 1.17432 0.81417 0.75397 0.30281 0.83715 0.89585 0.84832 -0.12531 -0.13333 0.19182 1.17430 0.81426 0.73322 0.62718 0.92079 0.76710 0.95191 0.10732 0.06628 0.20711 1.17430 0.81406 0.74525 0.34578 0.84058 0.86427 0.87885 -0.05654 -0.04280 0.20643 1.17424 0.81424 0.72059 0.65096 0.88777 0.86875 0.92644 0.15454 0.11224 0.22336 1.17428 0.81424 0.72216 0.63600 0.85137 0.91065 0.90039 0.05963 0.18776 0.15666 1.17429 0.81428 0.72210 0.62971 0.90405 0.86088 0.89030 0.19154 0.08507 0.15096 1.17432 0.81406 0.74253 0.41804 0.88811 0.88818 0.82712 -0.08504 -0.06563 0.21430 1.17423 0.81413 0.71960 0.67060 0.87206 0.93115 0.88340 0.13969 0.19369 0.14220 1.17427 0.81415 0.73541 0.56594 0.89894 0.90957 0.84444 0.16179 0.18431 0.29091 1.17440 0.81415 0.73441 0.62474 0.81702 0.90838 0.88492 0.05934 0.21384 0.11801 1.17420 0.81432 0.72182 0.72390 0.91124 0.89548 0.92080 0.22462 0.20638 0.23351 1.17429 0.81435 0.73355 0.69218 0.88019 0.88284 0.91253 0.16568 0.17438 0.19335 1.17431 0.81432 0.73470 0.68081 0.91882 0.90134 0.85036 0.20907 0.18522 0.14572 0.51551 0.26020 0.51434 0.27541 0.51111 0.27937 0.51268 0.26237 0.51237 0.27711 0.51342 0.27710 0.51502 0.26757 0.51296 0.28185 0.51478 0.25750 0.51084 0.27422 0.51615 0.23126 0.50989 0.29635 0.51814 0.26363 0.51224 0.27488 0.50951 0.26390 0.50991 0.26610 0.50800 0.30598 0.51586 0.24728 0.51333 0.26789 0.50877 0.30362 0.51337 0.26565 0.51397 0.26323 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262490 -0.074047 0.440233 -0.369460 0.229811 -0.533134 -0.413163 -0.423181 0.184014 -0.540754 -0.579728 -0.349203 -0.826261 -0.623325 -0.614657 0.224288 0.210251 0.209525 0.224951 0.210524 0.209477 0.217405 0.205192 0.227716 0.214934 0.252588 0.193755 0.218223 0.212881 0.226596 0.223997 0.186020 0.236858 0.218779 0.187612 0.220977 0.222796 0.00000 4.30781590e-02 -6.37923148e-01 -1.57196112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1095 -1.6214 -0.3996 1.6735 -84.7927 -90.9022 -94.3578 4.9561 -0.6619 0.7995 5.2249 -0.8846 -4.3403 4.9561 -0.6619 0.7995 -18.2457 1.6989 2.1739 -15.6734 -3.5846 -4.4998 -5.6686 -3.8105 -4.1922 8.3845 -3827.1757 -1487.4071 -336.5646 -12.2239 24.7618 3.3416 -34.8117 20.4191 -39.6111 -918.7206 -729.2635 -309.6252 -5.4631 -1.2986 8.7511 0 -617.2142166 4.527E-9 1.836E-5 3.8845735,-0.6577003,-3.2268731,3.6847574,-0.4920787,0.5943745 C01 [X(C13H22N2)] 0.0430782 -0.6379231 -0.1571961 @ 0.000036995 -0.000035336 -0.000013189 -0.000003991 0.000001530 0.000048486 -0.000033106 0.000048280 -0.000010019 -0.000022981 0.000003860 0.000015998 -0.000036464 0.000014677 0.000075928 0.000017332 -0.000014291 0.000009299 0.000027311 -0.000018692 0.000000004 -0.000010016 0.000005229 -0.000014415 0.000051481 0.000011808 0.000002618 0.000042667 -0.000030295 -0.000030922 -0.000012307 -0.000011152 0.000012025 -0.000011628 -0.000009235 -0.000013078 0.000036964 0.000005091 -0.000016521 -0.000000731 -0.000010738 0.000001445 0.000013109 0.000007800 -0.000030684 0.000005599 -0.000008143 -0.000018431 -0.000011400 -0.000001647 -0.000016143 -0.000004795 -0.000001140 -0.000006990 0.000005027 0.000002211 -0.000004666 -0.000001160 0.000001766 -0.000013244 -0.000005805 0.000002509 -0.000008719 0.000002682 0.000003478 -0.000012670 0.000002305 0.000007264 -0.000004992 -0.000005253 -0.000015577 -0.000005603 -0.000015679 0.000003362 0.000009606 -0.000003966 -0.000003111 -0.000001505 -0.000009146 0.000003608 -0.000005558 0.000018308 0.000017488 -0.000002837 -0.000045286 -0.000015546 0.000014467 -0.000024842 -0.000002179 0.000022334 -0.000001307 0.000026470 0.000022359 0.000006929 -0.000000775 0.000009202 0.000003717 -0.000001189 -0.000003897 -0.000001947 -0.000002924 -0.000003447 -0.000009221 0.000006683 0.000007397 -0.000001965 0.000003151 -0.000004959 0.000002570 0.000005703 -0.000008678 184.15249999999997 AuxInfo=1/0/N:13,14,15,8,7,6,10,4,12,11,9,3,5,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s5;s3s9;s2s10;s9;s2;s2;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000051073 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:13,14,15,8,7,6,10,4,12,11,9,3,5,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s5;s3s9;s2s10;s9;s2;s2;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27669.inp" -scrdir="/scratch/" chk=000051073-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051073 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000141 0.000035 0.090378 0.028443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.8543079592 194 448 194 57 57 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 0 184.15249999999997 AuxInfo=1/0/N:13,14,15,8,7,6,10,4,12,11,9,3,5,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s5;s3s9;s2s10;s9;s2;s2;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649945 0.000000 1.403716 5.900252 0.000000 1.475455 4.612086 2.546692 0.000000 1.412496 3.867985 2.300549 2.571967 0.000000 2.541312 7.105176 1.510583 3.027731 3.735513 0.000000 2.487133 6.123703 2.873890 1.542533 3.835933 2.531494 0.000000 2.863546 6.963381 2.532544 2.540538 4.256462 1.549019 1.545816 0.000000 2.274062 4.902792 2.305274 3.704339 1.407610 3.793988 4.706528 4.746980 0.000000 2.560234 2.534293 3.737667 3.089788 1.506233 5.081085 4.568271 5.316770 2.640276 0.000000 2.258788 6.034291 1.399837 3.681998 2.293920 2.651048 4.243701 3.888154 1.442181 3.775921 0.000000 3.384658 1.483142 4.527605 3.642037 2.555349 5.789405 5.176567 5.810132 3.535622 1.553726 4.604774 0.000000 3.744109 5.220460 3.767497 5.120007 2.607085 5.213949 6.200846 6.242172 1.510278 3.275092 2.633205 4.016772 0.000000 5.546867 1.477230 6.732337 5.730640 4.497134 8.062857 7.253781 8.111321 5.310759 3.070975 6.624564 2.472488 5.246545 0.000000 5.593768 1.477570 6.783290 5.395821 4.980885 7.875734 6.832260 7.566229 5.964625 3.838338 6.984991 2.451512 6.290117 2.442128 0.000000 2.114662 4.230196 3.361030 1.105211 2.783570 3.951660 2.189646 3.498492 4.081490 2.832787 4.334701 3.539419 5.364222 5.253599 5.151334 0.000000 2.123524 4.249077 3.132090 1.110410 2.988958 3.586113 2.178110 2.881976 4.129951 3.289685 4.185282 3.335288 5.468239 5.542576 4.757117 1.783146 0.000000 3.133847 7.775453 2.159939 3.588576 4.259146 1.111014 2.869455 2.172447 4.253711 5.589384 3.098011 6.507773 5.608559 8.641607 8.665143 4.321431 4.352546 0.000000 3.370713 7.775134 2.151604 3.959327 4.413368 1.105884 3.494518 2.197333 4.210640 5.822187 2.895700 6.391920 5.501587 8.735227 8.447599 4.952310 4.328388 1.773694 0.000000 2.843904 6.628246 3.120359 2.182211 4.093903 2.741833 1.107769 2.179554 4.882569 4.842710 4.397905 5.719947 6.336059 7.616595 7.499152 2.460219 3.086890 2.637855 3.795936 0.000000 3.422646 6.384877 3.932749 2.164720 4.697009 3.503845 1.105985 2.200034 5.689049 5.200917 5.302174 5.623012 7.166223 7.607789 6.938721 2.561627 2.425846 3.835530 4.360834 1.784556 0.000000 3.920534 8.003338 3.477859 3.502981 5.319525 2.189087 2.192253 1.105701 5.754594 6.376797 4.782238 6.892177 7.239100 9.167654 8.574663 4.351320 3.841316 2.431200 2.591072 2.548841 2.514096 0.000000 3.120921 6.737111 2.894455 2.754343 4.408526 2.192729 2.179827 1.108595 4.915083 5.387866 4.140892 5.583673 6.363335 7.978504 7.144145 3.806580 2.653705 3.086198 2.478342 3.093187 2.553684 1.782643 0.000000 3.400659 2.858606 4.400668 4.101347 2.126743 5.823612 5.516865 6.241516 2.802526 1.105289 4.138161 2.188810 2.937433 2.826876 4.259168 3.769537 4.386344 6.229260 6.531719 5.657536 6.201641 7.289257 6.377324 0.000000 2.771025 2.667091 4.098103 2.835258 2.175902 5.260279 4.246665 5.279897 3.465233 1.107817 4.415793 2.162566 4.233517 3.278491 3.995757 2.203589 3.152439 5.659821 6.140972 4.417476 4.743183 6.268046 5.457546 1.771686 0.000000 3.311580 7.027522 2.216459 4.687033 3.348418 3.035781 5.059410 4.461145 2.264750 4.798191 1.090250 5.585479 2.998644 7.548789 7.944602 5.381307 5.174664 3.339381 2.940293 5.155515 6.128004 5.213379 4.718201 5.049281 5.475773 0.000000 3.829388 2.170043 4.720974 4.381087 2.832785 6.058061 5.870259 6.267436 3.387100 2.187454 4.514440 1.121719 3.553889 2.759301 2.822222 4.460249 4.051835 6.831548 6.500917 6.440426 6.408823 7.369143 5.962599 2.494775 3.084158 5.365706 0.000000 3.105565 2.100050 4.236857 3.080005 2.736139 5.308203 4.544473 5.109515 3.805386 2.177255 4.579837 1.106941 4.580257 3.400745 2.576121 3.176873 2.497267 6.126703 5.880078 5.254838 4.882062 6.166576 4.747892 3.089680 2.560725 5.574761 1.787445 0.000000 4.112076 4.591710 4.464745 5.331614 2.767439 5.961140 6.568217 6.835024 2.176958 2.890091 3.527661 3.613211 1.105140 4.375956 5.741566 5.371438 5.644030 6.348483 6.372431 6.690569 7.459172 7.868324 6.949430 2.239899 3.833371 4.041190 3.180147 4.401107 0.000000 4.328624 5.511346 4.232715 5.685632 3.278769 5.615077 6.770322 6.636353 2.179753 3.918975 3.044845 4.286038 1.107820 5.565323 6.378909 6.054101 5.860613 6.140725 5.717669 7.038614 7.708432 7.637485 6.597968 3.669890 4.970878 3.216780 3.567433 4.777709 1.780728 0.000000 4.372554 6.205360 4.176801 5.794128 3.380778 5.510401 6.717839 6.706282 2.173845 4.132799 2.920033 5.049555 1.106509 6.124826 7.340239 6.017701 6.282799 5.717428 5.757936 6.700279 7.742965 7.623721 6.957611 3.687572 4.973876 2.985999 4.642416 5.619391 1.783277 1.779618 0.000000 5.936756 2.176837 6.980668 6.323830 4.764202 8.376863 7.865124 8.558324 5.321897 3.517486 6.678884 2.793039 4.996894 1.121145 2.805582 5.995596 6.096523 9.004512 8.938995 8.269571 8.299552 9.645172 8.362052 3.135341 4.011918 7.505801 2.608831 3.762326 4.104799 5.129825 5.883935 0.000000 5.286646 2.130475 6.454787 5.569097 4.169850 7.813131 7.051176 7.973055 4.948274 2.736066 6.297166 2.747716 4.845203 1.102951 3.398862 4.994283 5.598324 8.267627 8.548989 7.259972 7.488221 9.012607 7.989605 2.212081 2.844735 7.212523 3.124815 3.759735 3.905179 5.352794 5.595574 1.800535 0.000000 6.487131 2.118032 7.729093 6.508137 5.517582 9.011880 7.998222 8.951584 6.393127 4.049097 7.692184 3.418530 6.333189 1.104817 2.640251 5.931339 6.275418 9.577995 9.719462 8.353683 8.241863 9.980416 8.807721 3.827509 4.055612 8.634054 3.772025 4.209034 5.430354 6.652098 7.182956 1.800796 1.781655 0.000000 6.027160 2.181190 7.080575 6.029358 5.306416 8.225538 7.477782 8.034767 6.077404 4.296892 7.116866 2.803182 6.218127 2.785003 1.120478 5.929268 5.355028 9.075204 8.678322 8.188931 7.663475 9.069560 7.531213 4.606225 4.697595 7.988907 2.715790 2.991698 5.691183 6.120487 7.290020 2.685710 3.820693 3.065163 0.000000 6.509343 2.122901 7.758569 6.195899 5.900721 8.829955 7.596640 8.447845 6.931809 4.636556 7.991639 3.405541 7.209824 2.673326 1.105241 5.812223 5.585910 9.577296 9.452903 8.217102 7.608625 9.424309 8.056222 4.954399 4.622251 8.970816 3.833313 3.586213 6.566476 7.345223 8.227050 3.149635 3.649335 2.391032 1.799167 0.000000 5.331682 2.122500 6.499890 4.928322 4.991005 7.431202 6.254810 6.946549 6.054504 4.052788 6.887284 2.674008 6.608447 3.397210 1.104907 4.791583 4.131478 8.270499 7.982821 7.024155 6.245664 7.903660 6.437847 4.714143 4.124685 7.859986 3.167604 2.316111 6.216556 6.688094 7.676272 3.819434 4.229672 3.642732 1.799333 1.788112 0.000000 C13H22N2 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 0 184.15249999999997 AuxInfo=1/0/N:13,14,15,8,7,6,10,4,12,11,9,3,5,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3/rA:37NNC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s5;s3s9;s2s10;s9;s2;s2;s4;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8945243 0.3397142 0.2645201 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= 9045 NPrTT= 44932 LenC2= 8334 LenP2D= 27255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.16D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.896544511802 -616.988388352151 -0.091843840349 -617.180561700949 -0.192173348798 -617.184841586742 -0.004279885793 -617.213989714607 -0.029148127865 -617.214268435606 -0.000278721000 -617.214301310349 -0.000032874743 -617.214304778882 -0.000003468533 -617.214159023070 0.000145755812 -617.214158970194 0.000000052876 -617.214159467857 -0.000000497663 -617.214159579212 -0.000000111355 -617.214159590092 -0.000000010881 -617.214159590223 -0.000000000131 -617.214159590250 -0.000000000027 -617.214159590256 -0.000000000006 -617.214159590 16 6.139459664855e+02 -3.470687390439e+03 1.220672956404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739986. IVT= 134576 IEndB= 134576 NGot= 4160749568 MDV= 3981716923 LenX= 3981716923 LenY= 3981678846 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= 18915 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= 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616154. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.03D+02 8.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 5.00D+01 2.34D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.04D-01 2.48D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.43D-05 4.54D-04. 48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 1.44D-09 2.75D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 9.39D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.121 -3.009 161.798 7.061 4.217 110.591 272.629 -0.114 271.585 18.688 14.644 189.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630S 2017-05-16T07:22:36.000+02:00 -14.02295 -13.98358 -9.93354 -9.91104 -9.90572 -9.90459 -9.90449 -9.90146 -9.90139 -9.89680 -9.89550 -9.89153 -9.87485 -9.87397 -9.85928 -0.88036 -0.82880 -0.74226 -0.70971 -0.69289 -0.66446 -0.63077 -0.61721 -0.61272 -0.58331 -0.55218 -0.52424 -0.50875 -0.48532 -0.46071 -0.43636 -0.41536 -0.41273 -0.41029 -0.38894 -0.38844 -0.38483 -0.37498 -0.36307 -0.35659 -0.34732 -0.34376 -0.34083 -0.33840 -0.32048 -0.31848 -0.31261 -0.31110 -0.29872 -0.29379 -0.28866 -0.28349 -0.28107 -0.27433 -0.17861 -0.15653 -0.15104 0.01810 0.05300 0.07343 0.08220 0.08849 0.09218 0.10726 0.10799 0.11128 0.11462 0.12080 0.12378 0.13877 0.14560 0.14740 0.14870 0.15530 0.15668 0.16820 0.16942 0.17231 0.17754 0.18131 0.18459 0.19209 0.19597 0.19846 0.20091 0.21262 0.21595 0.21846 0.22375 0.22929 0.23635 0.24670 0.25043 0.25727 0.27155 0.27305 0.27670 0.28467 0.29008 0.29705 0.30292 0.30748 0.31430 0.32366 0.33377 0.34307 0.35305 0.35760 0.37004 0.37303 0.37891 0.38490 0.39154 0.39359 0.39944 0.40641 0.42847 0.43322 0.44227 0.45138 0.46572 0.47761 0.48997 0.49632 0.50154 0.52318 0.54191 0.56121 0.58744 0.59617 0.60413 0.61424 0.64479 0.66326 0.67366 0.72468 0.74264 0.77796 0.80093 0.82488 0.84393 0.86343 0.87282 0.90222 0.92082 0.92716 0.93564 0.94533 0.95318 0.97600 0.98634 1.00233 1.03556 1.05086 1.05473 1.07015 1.09224 1.09610 1.10111 1.11241 1.11546 1.12849 1.13203 1.15150 1.16347 1.17678 1.17733 1.18587 1.23402 1.25217 1.29791 1.30355 1.33196 1.34492 1.37704 1.43383 1.44779 1.53664 1.55011 22.41049 22.49910 22.53597 22.54388 22.59594 22.59919 22.61723 22.64784 22.65654 22.67486 22.68830 22.72061 22.81831 31.53183 31.56121 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262456 -0.074032 0.440352 -0.369417 0.229644 -0.533156 -0.413223 -0.423153 0.184002 -0.540659 -0.579675 -0.349097 -0.826215 -0.623259 -0.614720 0.224276 0.210236 0.209515 0.224932 0.210538 0.209486 0.217401 0.205186 0.227670 0.214909 0.252571 0.193702 0.218214 0.212862 0.226587 0.223994 0.185988 0.236844 0.218758 0.187613 0.220992 0.222791 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 N N C C C C C C C C C C C C C -0.262456 -0.074032 0.440352 0.065095 0.229644 -0.098709 0.006801 -0.000566 0.184002 -0.098081 -0.327105 0.062818 -0.162772 0.018331 0.016676 0.00000 -4.58722807e-02 -6.46293756e-01 1.17421667e-01 1.83121300e+02 -3.00915423e+00 1.61798488e+02 7.06144358e+00 4.21713023e+00 1.10591126e+02 -22.4094 -11.3089 -6.6512 -0.0005 0.0003 0.0004 19.5942 27.3504 53.9111 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 10.1269 27.0271 53.8664 65.1924 88.3293 104.9199 128.1714 189.3233 192.4366 226.6657 230.2549 251.6428 272.3288 285.2200 307.6717 323.6734 348.1265 418.3068 425.3416 444.3277 451.6441 512.5308 579.8472 621.5479 640.7555 666.2248 723.7969 770.0314 792.8576 809.4104 829.0101 835.4848 871.9782 921.8717 943.0222 971.8539 977.0404 1007.3785 1030.3445 1039.7252 1042.9874 1055.1839 1087.5556 1087.9232 1093.4806 1112.6304 1135.1132 1146.6511 1158.8569 1167.2459 1174.8885 1204.1098 1224.0788 1250.4682 1261.5924 1262.6129 1288.7155 1294.5923 1314.5093 1333.9575 1343.4989 1349.1554 1360.1416 1362.8862 1396.8777 1415.3605 1418.5913 1430.6572 1440.9860 1458.8094 1461.1306 1463.4478 1468.8084 1469.9287 1472.0589 1474.2500 1475.0329 1477.8318 1482.2255 1486.4246 1491.1398 1523.9162 1589.4714 2837.2783 2840.8026 2860.3977 2948.2665 2954.6407 2963.1730 2981.7447 2982.8944 2988.6841 3009.6404 3015.1674 3028.2483 3028.6684 3035.6234 3035.9595 3047.0328 3048.2423 3057.3216 3064.7579 3073.9080 3085.7969 3194.9750 2.5601 3.4195 3.1175 1.0307 2.7747 2.1679 2.8069 2.5374 2.6773 1.4293 1.1544 2.0223 2.6250 2.6194 1.8712 2.4793 2.6484 3.5764 3.3076 2.3581 2.4739 2.7312 3.7293 3.4933 2.8165 4.5011 2.6583 1.8931 1.3094 2.2012 1.5427 3.4243 2.2656 1.4002 2.4510 2.0882 1.5037 2.9180 1.5527 1.5576 1.9241 2.4055 1.5685 1.3409 1.6146 2.1103 1.7826 1.3503 1.6642 1.4253 1.6615 2.6630 1.8744 1.2722 2.3016 1.2834 1.2043 1.5883 1.5207 1.4670 1.5664 1.5342 1.6176 2.2293 1.2767 1.1610 2.7346 4.0684 1.1639 1.0765 1.0627 1.1037 1.0500 1.0937 1.0775 1.0943 1.0957 1.0537 1.1234 1.0763 1.1704 6.2842 6.3145 1.0682 1.0580 1.0591 1.0684 1.0668 1.0376 1.0634 1.0610 1.0617 1.0873 1.0721 1.0917 1.0718 1.0969 1.0946 1.0988 1.0986 1.1043 1.0976 1.1008 1.0999 1.0974 0.0002 0.0015 0.0053 0.0026 0.0128 0.0141 0.0272 0.0536 0.0584 0.0433 0.0361 0.0755 0.1147 0.1256 0.1044 0.1530 0.1891 0.3687 0.3526 0.2743 0.2973 0.4227 0.7388 0.7951 0.6813 1.1771 0.8205 0.6614 0.4850 0.8497 0.6247 1.4083 1.0150 0.7011 1.2842 1.1620 0.8457 1.7447 0.9712 0.9921 1.2332 1.5780 1.0931 0.9350 1.1374 1.5392 1.3533 1.0460 1.3168 1.1442 1.3513 2.2748 1.6548 1.1720 2.1583 1.2055 1.1784 1.5684 1.5481 1.5381 1.6659 1.6453 1.7632 2.4397 1.4678 1.3703 3.2423 4.9062 1.4240 1.3498 1.3367 1.3927 1.3346 1.3923 1.3756 1.4012 1.4046 1.3559 1.4541 1.4010 1.5333 8.5985 9.3992 5.0666 5.0305 5.1054 5.4715 5.4869 5.3677 5.5702 5.5619 5.5874 5.8025 5.7423 5.8985 5.7928 5.9553 5.9441 6.0108 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