Gaussian 09 GINC-KIMIK2033 CBGUSER 000131938 EM64L-G09RevD.01 15-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 257.09516099999985 0 1 AuxInfo=1/0/N:13,12,10,14,15,17,11,9,8,16,18,7,4,6,2,3,5,1/E:(15,16)/CRV:11.3,14.1,17.1,18.4/rA:38P4OOOO1O1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s8;s10;s9;s11s12;s8;s7s9;s7s14;s1s11;s4s6s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14350.inp" -scrdir="/scratch/" chk=000131938.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131938 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 4 4 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 2 3 5 17 36 37 18 38 18 15 16 35 9 10 14 19 12 15 20 11 21 22 13 17 23 13 24 25 26 27 16 28 29 30 31 18 32 33 34 1.611 1.6112 1.4909 1.8007 0.9809 0.9809 1.3554 0.981 1.222 1.4667 1.4633 1.0209 1.5428 1.5392 1.5372 1.0989 1.5351 1.5402 1.0999 1.5342 1.0974 1.0965 1.5325 1.5279 1.098 1.5267 1.0981 1.0966 1.096 1.0885 1.5301 1.0993 1.0972 1.0962 1.0958 1.4965 1.0964 1.0961 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 5 1 1 18 15 15 16 9 9 9 10 10 14 8 8 8 12 12 15 8 8 8 11 11 21 10 10 10 13 13 17 9 9 9 13 13 24 11 11 11 12 12 26 8 8 8 16 16 28 7 7 7 9 9 30 7 7 7 14 14 18 1 1 1 11 11 33 4 4 6 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 3 5 17 5 17 17 36 37 38 16 35 35 10 14 19 14 19 19 12 15 20 15 20 20 11 21 22 21 22 22 13 17 23 17 23 23 13 24 25 24 25 25 12 26 27 26 27 27 16 28 29 28 29 29 9 30 31 30 31 31 14 18 32 18 32 32 11 33 34 33 34 34 6 16 16 103.8832 115.995 102.663 115.9824 102.6615 113.8693 119.1248 119.1202 111.9376 110.7613 108.4637 109.2861 112.2556 109.9839 108.1064 111.5679 107.1198 107.5958 111.3239 111.4783 107.7582 111.925 106.967 107.0997 111.7654 109.1443 110.7074 109.3678 109.332 106.3702 110.8176 110.6654 108.2539 110.6231 108.0825 108.295 113.3981 108.4703 110.1652 108.5778 109.6329 106.333 111.5589 110.8207 111.5105 110.3617 104.6431 107.7188 112.3509 108.6581 109.6867 109.49 110.6222 105.8036 111.5927 108.1345 109.465 109.4511 111.7539 106.2396 111.8804 106.2721 109.2705 110.2977 111.6585 107.2155 112.0201 108.525 108.3611 110.6118 109.9612 107.2119 124.2602 110.6861 125.0536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 5 17 2 5 17 2 2 2 3 3 3 5 5 5 38 38 16 16 16 35 35 35 15 15 15 35 35 35 10 10 10 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 9 10 10 10 19 19 19 8 8 8 15 15 15 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 21 21 21 22 22 22 10 10 10 17 17 17 23 23 23 10 10 10 13 13 13 23 23 23 9 9 9 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 7 7 14 14 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 2 2 2 3 3 3 17 17 17 17 17 17 17 17 17 18 18 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 36 36 36 37 37 37 11 33 34 11 33 34 11 33 34 6 16 9 30 31 9 30 31 14 18 32 14 18 32 12 15 20 12 15 20 12 15 20 11 21 22 11 21 22 11 21 22 16 28 29 16 28 29 16 28 29 13 24 25 13 24 25 13 24 25 7 30 31 7 30 31 7 30 31 13 17 23 13 17 23 13 17 23 12 26 27 12 26 27 12 26 27 1 33 34 1 33 34 1 33 34 11 26 27 11 26 27 11 26 27 7 18 32 7 18 32 7 18 32 4 6 4 6 4 6 -75.1613 53.3446 178.1633 75.2042 -53.3095 -178.1193 173.8033 -63.7846 52.3212 66.1936 -171.3943 -55.2884 -59.9931 62.419 178.5248 -0.006 179.8715 -59.7462 179.8243 64.4921 60.1854 -60.2442 -175.5763 59.0978 179.5388 -65.0782 -60.3405 60.1004 175.4835 -51.0698 74.6869 -168.0678 -175.9215 -50.1649 67.0805 66.8635 -167.3799 -50.1345 54.1343 175.2386 -68.0066 178.1088 -60.7869 55.968 -64.3825 56.7218 173.4767 49.8538 -71.451 173.3283 -75.3923 163.3028 48.0822 167.3864 46.0816 -69.1391 51.3098 -69.3887 174.6019 -74.1988 165.1027 49.0933 168.7883 48.0898 -67.9195 55.8906 175.5455 -67.0515 -178.6857 -59.0309 58.3722 -61.7527 57.9021 175.3051 -55.8064 -178.9091 62.5571 -176.781 60.1163 -58.4175 67.1201 -55.9826 -174.5164 55.3178 -68.0837 171.9254 178.4449 55.0434 -64.9475 -63.1497 173.4488 53.4579 -176.0274 62.7563 -55.4701 60.7572 -60.459 -178.6854 -57.5187 -178.7349 63.0387 -53.8548 69.8069 -174.5667 66.783 -169.5553 -53.9289 -177.4387 -53.777 61.8493 -54.8987 -172.9642 67.931 65.9287 -52.1368 -171.2416 -177.8487 64.0858 -55.0191 177.8093 -2.3144 -60.7319 119.1444 61.0419 -119.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10153 LenP2D= 32679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.24D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00395 0.00429 0.00448 0.00511 0.00561 0.00608 0.00699 0.00895 0.01465 0.01995 0.02239 0.02275 0.02583 0.02856 0.03506 0.03697 0.03731 0.03816 0.03989 0.04073 0.04246 0.04308 0.04451 0.04635 0.04721 0.04803 0.04852 0.04938 0.04975 0.05213 0.05419 0.05537 0.05779 0.05886 0.06336 0.06593 0.07011 0.07070 0.07802 0.08052 0.08148 0.08240 0.08285 0.08455 0.08793 0.09058 0.09733 0.09899 0.10202 0.11351 0.11487 0.12676 0.12855 0.13505 0.14519 0.15080 0.15364 0.15973 0.16240 0.17345 0.17651 0.18240 0.19076 0.19724 0.21541 0.23405 0.24337 0.25335 0.25854 0.26930 0.27298 0.27480 0.27612 0.28088 0.28739 0.28961 0.29403 0.30232 0.31630 0.32711 0.33717 0.33740 0.33805 0.33823 0.33898 0.33932 0.33977 0.33994 0.34065 0.34090 0.34118 0.34128 0.34142 0.34183 0.34372 0.34786 0.35459 0.36059 0.38793 0.44459 0.49021 0.50964 0.51204 0.51246 0.51484 0.83293 0.94310 RFO step: Lambda=-6.15201060D-07. 1 2 3 0.00155505 0.00000256 0.00000000 0.00000226 0.00000031 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.28629 3.28688 3.01792 3.50647 1.87345 1.87270 2.64624 1.88193 2.36351 2.79326 2.78400 1.94420 2.94783 2.93331 2.93303 2.10089 2.92824 2.94233 2.10090 2.93214 2.09551 2.09602 2.92918 2.91789 2.09776 2.92390 2.09691 2.09474 2.09618 2.09120 2.96678 2.09543 2.09237 2.08973 2.09297 2.86877 2.09084 2.08917 2.08811 1.84490 1.97163 1.74192 1.97136 1.74652 2.14955 1.98420 1.98781 1.90784 1.98538 1.99714 1.94716 1.95546 1.93200 1.87510 1.96292 1.86150 1.87124 1.93803 1.93326 1.87341 1.96205 1.88999 1.86281 1.94895 1.90165 1.93274 1.91814 1.90100 1.85926 1.92440 1.90730 1.88541 1.96613 1.89119 1.88730 1.97672 1.90092 1.91503 1.89538 1.91370 1.85819 1.93911 1.90171 1.92922 1.92705 1.91426 1.85053 1.94280 1.90499 1.92667 1.89078 1.91566 1.88152 1.99397 1.88504 1.88540 1.91433 1.92155 1.85830 1.98044 1.90483 1.90714 1.89325 1.89160 1.88426 1.99881 1.84680 1.83258 1.94668 1.94525 1.88572 2.13626 1.94705 2.19884 -1.75871 0.40536 2.71863 1.66704 -0.49721 -2.81370 2.92299 -1.20874 0.78359 1.03734 -3.09439 -1.10205 -1.16339 0.98806 2.98040 -0.01138 3.08391 -0.90547 -3.04054 1.23916 1.36103 -0.77404 -2.77752 0.89527 3.00869 -1.21768 -1.39600 0.71742 2.77423 -0.90067 1.29236 -2.96339 -3.10707 -0.91403 1.11340 1.13829 -2.95185 -0.92442 0.96043 3.08246 -1.16128 -3.13324 -1.01121 1.02824 -1.08670 1.03533 3.07477 0.91601 -1.17021 3.04797 -1.28623 2.91074 0.84573 2.95621 0.87000 -1.19501 0.90612 -1.20475 3.05075 -1.27076 2.90155 0.87387 2.95877 0.84790 -1.17979 0.91165 3.03064 -1.21324 3.09115 -1.07304 0.96626 -1.12234 0.99665 3.03596 -0.99339 3.11974 1.07027 -3.10585 1.00728 -1.04219 1.14658 -1.02347 -3.07294 0.98159 -1.14529 3.11101 3.11738 0.99051 -1.03638 -1.07853 3.07778 1.05090 -3.03061 1.15581 -0.95352 1.10719 -0.98958 -3.09891 -0.98234 -3.07910 1.09475 -0.95609 1.15596 -3.09419 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0.00032 0.00060 0.00039 0.00039 0.00067 0.00046 0.00044 0.00071 0.00050 0.00019 0.00039 0.00017 0.00014 0.00034 0.00012 0.00012 0.00032 0.00010 0.00013 0.00047 0.00038 -0.00004 0.00030 0.00021 0.00025 0.00058 0.00049 -0.00211 -0.00244 -0.00253 -0.00286 -0.00285 -0.00318 3.28581 3.28621 3.01874 3.50668 1.87333 1.87255 2.64503 1.88194 2.36412 2.79283 2.78348 1.94401 2.94772 2.93320 2.93293 2.10092 2.92813 2.94249 2.10086 2.93218 2.09547 2.09600 2.92904 2.91783 2.09768 2.92374 2.09688 2.09471 2.09619 2.09119 2.96716 2.09532 2.09234 2.08969 2.09298 2.86852 2.09085 2.08917 2.08801 1.84448 1.97179 1.74175 1.97216 1.74636 2.14918 1.98495 1.98896 1.90817 1.98589 1.99779 1.94736 1.95536 1.93191 1.87517 1.96304 1.86146 1.87129 1.93802 1.93315 1.87341 1.96211 1.89010 1.86275 1.94879 1.90165 1.93280 1.91812 1.90107 1.85932 1.92441 1.90731 1.88548 1.96600 1.89120 1.88735 1.97663 1.90093 1.91509 1.89537 1.91377 1.85815 1.93925 1.90181 1.92924 1.92701 1.91412 1.85044 1.94268 1.90496 1.92668 1.89069 1.91560 1.88183 1.99387 1.88522 1.88564 1.91418 1.92141 1.85828 1.98030 1.90488 1.90755 1.89283 1.89134 1.88465 1.99897 1.84667 1.83241 1.94639 1.94550 1.88590 2.13616 1.94802 2.19795 -1.75919 0.40570 2.71848 1.66285 -0.50182 -2.81823 2.91920 -1.21289 0.77953 1.03407 -3.09802 -1.10561 -1.16736 0.98373 2.97615 -0.01142 3.08353 -0.90517 -3.04012 1.23939 1.36275 -0.77220 -2.77587 0.89493 3.00774 -1.21790 -1.39795 0.71487 2.77241 -0.90111 1.29191 -2.96397 -3.10752 -0.91450 1.11281 1.13779 -2.95237 -0.92506 0.96078 3.08268 -1.16095 -3.13299 -1.01109 1.02846 -1.08635 1.03555 3.07510 0.91643 -1.16957 3.04824 -1.28570 2.91149 0.84611 2.95670 0.87070 -1.19468 0.90621 -1.20461 3.05091 -1.27057 2.90181 0.87413 2.95892 0.84811 -1.17956 0.91157 3.03062 -1.21345 3.09102 -1.07312 0.96600 -1.12233 0.99672 3.03584 -0.99343 3.11986 1.07030 -3.10578 1.00751 -1.04205 1.14656 -1.02334 -3.07290 0.98143 -1.14556 3.11078 3.11715 0.99016 -1.03668 -1.07878 3.07741 1.05056 -3.03029 1.15640 -0.95313 1.10758 -0.98892 -3.09845 -0.98190 -3.07839 1.09526 -0.95590 1.15635 -3.09402 1.15805 -3.01289 -0.98006 -3.10133 -0.98908 1.04374 -0.90896 -3.02854 1.21295 1.18551 -0.93407 -2.97577 -3.04716 1.11645 -0.92525 2.71952 -0.47072 -1.39836 1.69459 0.64763 -2.54261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000044 0.008300 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.802899e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 2 3 5 17 36 37 18 38 18 15 16 35 9 10 14 19 12 15 20 11 21 22 13 17 23 13 24 25 26 27 16 28 29 30 31 18 32 33 34 1.739 1.7393 1.597 1.8555 0.9914 0.991 1.4003 0.9959 1.2507 1.4781 1.4732 1.0288 1.5599 1.5522 1.5521 1.1117 1.5496 1.557 1.1117 1.5516 1.1089 1.1092 1.5501 1.5441 1.1101 1.5473 1.1096 1.1085 1.1093 1.1066 1.57 1.1089 1.1072 1.1058 1.1076 1.5181 1.1064 1.1055 1.105 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 5 1 1 18 15 15 16 9 9 9 10 10 14 8 8 8 12 12 15 8 8 8 11 11 21 10 10 10 13 13 17 9 9 9 13 13 24 11 11 11 12 12 26 8 8 8 16 16 28 7 7 7 9 9 30 7 7 7 14 14 18 1 1 1 11 11 33 4 4 6 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 3 5 17 5 17 17 36 37 38 16 35 35 10 14 19 14 19 19 12 15 20 15 20 20 11 21 22 21 22 22 13 17 23 17 23 23 13 24 25 24 25 25 12 26 27 26 27 27 16 28 29 28 29 29 9 30 31 30 31 31 14 18 32 18 32 32 11 33 34 33 34 34 6 16 16 105.7048 112.9659 99.8049 112.9504 100.0684 123.1603 113.6864 113.8933 109.3114 113.7537 114.4274 111.564 112.0395 110.6957 107.4352 112.4672 106.6561 107.214 111.041 110.7675 107.3382 112.417 108.2884 106.731 111.6666 108.9565 110.738 109.9011 108.919 106.5277 110.2599 109.2802 108.0261 112.6512 108.357 108.1345 113.2574 108.9147 109.7231 108.597 109.6471 106.4667 111.1026 108.9601 110.5361 110.4115 109.6793 106.0274 111.3145 109.1477 110.3898 108.3339 109.7591 107.8029 114.246 108.0049 108.0257 109.6831 110.0966 106.4725 113.4711 109.1388 109.2711 108.4754 108.3805 107.9601 114.5233 105.8137 104.9991 111.5363 111.4548 108.0437 122.3985 111.5577 125.9842 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 5 17 2 5 17 2 2 2 3 3 3 5 5 5 38 38 16 16 16 35 35 35 15 15 15 35 35 35 10 10 10 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 9 10 10 10 19 19 19 8 8 8 15 15 15 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 21 21 21 22 22 22 10 10 10 17 17 17 23 23 23 10 10 10 13 13 13 23 23 23 9 9 9 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 7 7 14 14 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 2 2 2 3 3 3 17 17 17 17 17 17 17 17 17 18 18 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 36 36 36 37 37 37 11 33 34 11 33 34 11 33 34 6 16 9 30 31 9 30 31 14 18 32 14 18 32 12 15 20 12 15 20 12 15 20 11 21 22 11 21 22 11 21 22 16 28 29 16 28 29 16 28 29 13 24 25 13 24 25 13 24 25 7 30 31 7 30 31 7 30 31 13 17 23 13 17 23 13 17 23 12 26 27 12 26 27 12 26 27 1 33 34 1 33 34 1 33 34 11 26 27 11 26 27 11 26 27 7 18 32 7 18 32 7 18 32 4 6 4 6 4 -100.7665 23.2257 155.7663 95.5142 -28.4878 -161.2129 167.4748 -69.2559 44.8967 59.4352 -177.2956 -63.143 -66.6575 56.6118 170.7644 -0.6523 176.6948 -51.8796 -174.2102 70.9988 77.9812 -44.3494 -159.1404 51.2954 172.3855 -69.7681 -79.9848 41.1053 158.9517 -51.6048 74.047 -169.7898 -178.0218 -52.37 63.7932 65.2194 -169.1288 -52.9656 55.0286 176.6118 -66.5366 -179.5212 -57.938 58.9135 -62.2632 59.32 176.1716 52.4834 -67.0478 174.6357 -73.6955 166.7733 48.4569 169.3786 49.8474 -68.4691 51.9169 -69.0273 174.795 -72.809 166.2468 50.069 169.5252 48.581 -67.5967 52.2336 173.6429 -69.5134 177.1098 -61.4808 55.3628 -64.3052 57.1041 173.9478 -56.917 178.748 61.3222 -177.9524 57.7127 -59.7131 65.6943 -58.6407 -176.0664 56.2407 -65.6202 178.2478 178.613 56.7521 -59.3799 -61.7951 176.344 60.212 -173.6411 66.2229 -54.6327 63.4371 -56.6989 -177.5545 -56.2837 -176.4196 62.7247 -54.7799 66.2314 -177.284 66.3436 -172.6451 -56.1606 -177.6999 -56.6886 59.7959 -52.0873 -173.5492 69.4753 67.9266 -53.5354 -170.5108 -174.6037 63.9343 -53.0411 155.9379 -26.8305 -79.9752 97.2565 37.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.09516099999985 AuxInfo=1/0/N:13,12,10,14,15,17,11,9,8,16,18,7,4,6,2,3,5,1/E:(15,16)/CRV:11.3,14.1,17.1,18.4/rA:38P4OOOO1O1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s8;s10;s9;s11s12;s8;s7s9;s7s14;s1s11;s4s6s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611018 0.000000 1.611235 2.537147 0.000000 8.837938 9.599307 9.233763 0.000000 1.490881 2.631259 2.631265 9.383369 0.000000 9.565890 10.534828 10.083520 2.279374 9.774822 0.000000 7.352316 8.472919 7.976953 3.581975 7.346332 2.639941 0.000000 5.307178 6.531508 5.494138 4.319959 5.673933 4.745709 2.953054 0.000000 5.543321 6.917464 5.909227 5.104359 5.494682 4.839664 2.487183 1.542837 0.000000 4.142588 5.176649 4.524989 4.788873 4.737669 5.600247 3.792429 1.539217 2.558977 0.000000 2.764080 4.042122 3.180437 6.309626 3.285616 6.944437 4.815166 2.544491 2.989049 1.534242 0.000000 4.568641 6.073956 4.940985 6.537579 4.265233 6.334925 3.848430 2.541558 1.535135 2.952659 2.529550 0.000000 3.166632 4.606506 3.849457 6.848752 2.940657 6.992206 4.525292 2.968893 2.559055 2.524601 1.532483 1.526668 0.000000 6.644845 7.719033 6.867298 2.858082 7.086352 3.450639 2.480183 1.537182 2.522757 2.543945 3.910431 3.892466 4.381923 0.000000 6.191985 7.410796 6.879591 4.750932 6.021299 4.103649 1.466655 2.548113 1.540242 3.199998 3.814730 2.548480 3.208416 2.901148 0.000000 7.163921 8.144887 7.690092 2.347291 7.452499 2.415262 1.463280 2.548160 2.908986 3.199772 4.550847 4.329369 4.739318 1.530130 2.411175 0.000000 1.800739 2.666448 2.666583 7.078846 2.763714 7.937571 5.910861 3.894249 4.404094 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1.106616 5.494623 4.215542 5.914115 2.831221 7.425566 4.189280 4.334621 4.360904 3.829403 2.516633 2.478195 2.517379 1.769990 0.000000 7.585664 8.710390 7.524096 3.454455 8.341607 3.126047 2.853516 2.183478 2.849746 3.517860 4.738758 4.275562 5.083124 1.108854 3.372682 2.188489 6.015238 2.671846 2.414455 2.633277 3.737153 3.884198 4.844087 4.460822 4.983998 5.389641 6.084025 0.000000 6.875294 7.708640 6.891954 2.851346 7.886746 3.764790 3.481654 2.198285 3.523945 2.750702 4.216200 4.750548 5.023352 1.107234 3.948557 2.205910 5.151720 2.778989 2.556287 3.822308 2.514364 3.045996 4.420110 5.013741 5.652501 5.254342 6.049020 1.790611 0.000000 6.938757 8.293798 7.554954 5.722166 6.906908 4.755137 2.101960 3.520451 2.192498 4.210312 4.608150 2.839761 3.676406 3.938603 1.105838 3.401530 5.760704 4.530104 4.326330 2.464534 5.233069 3.959650 5.232770 3.765146 2.559630 3.361103 4.482834 4.166929 4.982156 0.000000 5.755485 6.901339 6.574828 5.051710 5.945448 4.847172 2.103503 2.889788 2.199100 2.958145 3.484062 2.798816 2.887391 3.413392 1.107551 2.798471 4.367875 4.186842 3.910238 3.084594 3.960535 2.394705 4.360181 3.854516 3.005594 2.301850 3.862393 4.093294 4.227329 1.773169 0.000000 6.843345 7.612026 7.448968 2.501432 7.567610 3.258412 2.114360 2.879910 3.419168 2.951311 4.349046 4.638287 4.683550 2.187325 2.804859 1.106427 5.048425 2.136498 3.896191 4.050493 3.284841 2.318420 5.081902 5.390675 5.246517 4.369665 5.778823 3.087493 2.476127 3.796633 2.680029 0.000000 2.404851 2.965427 3.709385 7.016276 3.246033 7.934202 5.734029 4.276825 4.670241 2.837382 2.204470 4.255979 2.824013 5.315017 4.863264 5.474306 1.105540 6.858066 4.783872 5.753577 3.177840 2.594752 3.099180 4.813037 4.924452 2.580733 3.159965 6.304379 5.407959 5.587913 4.034088 4.792853 0.000000 2.392759 2.725188 2.898527 7.040657 3.851503 8.196333 6.371982 4.196811 5.057141 2.741073 2.203020 4.751749 3.538587 5.196017 5.653609 5.786106 1.104979 7.064935 4.357303 6.014292 2.496021 3.032845 2.537227 4.967483 5.663150 3.795205 3.855689 6.128860 5.005133 6.522809 5.068534 5.204654 1.788844 0.000000 8.321447 9.515561 8.749646 3.906351 8.656868 2.438926 1.028825 3.535311 2.967473 4.583935 5.609452 4.369053 5.257144 2.940036 2.121586 2.083996 6.802413 2.534276 4.328903 2.826772 5.279298 4.349876 6.127442 5.047833 4.509521 5.077605 6.255954 2.853498 3.915165 2.369897 2.979328 2.963886 6.692106 7.258045 0.000000 2.322127 0.991386 3.316330 10.554704 2.855314 11.610142 9.409484 7.523728 7.913556 6.152443 5.010489 7.022992 5.542120 8.727414 8.387894 9.143653 3.635031 10.513437 7.640482 8.887849 6.174589 6.246156 5.211515 7.180324 7.570287 5.623508 5.097339 9.630493 8.674591 8.965047 7.617163 8.489377 3.747327 3.709498 10.323324 0.000000 2.324581 3.276398 0.990993 10.281901 2.877166 10.916310 8.771068 6.259233 6.574507 5.429286 4.023898 5.468032 4.505631 7.687708 7.625178 8.583982 3.656491 9.988205 5.902143 7.238019 5.528121 6.093367 3.465396 5.076590 6.094436 5.255141 3.867326 8.275395 7.762562 8.133451 7.283047 8.335659 4.542494 3.875171 9.457061 3.565591 0.000000 9.979487 10.587875 10.314929 0.995873 10.888856 2.402645 4.373397 5.411909 6.148619 5.886613 7.427964 7.619242 7.956417 3.926907 5.689554 3.280054 8.138082 1.968514 6.033632 6.272660 5.749645 5.562424 7.894733 8.144051 8.226577 7.788751 9.059467 4.077390 3.650415 6.474738 5.946220 3.464059 8.004887 7.994384 4.462017 11.523301 11.228345 0.000000 0.8924274 0.1438130 0.1340237 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= 217 217 217 218 219 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10073 LenP2D= 32258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.35D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 220 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1201.44252344760 -1201.65106290732 -0.208539459726 -1201.79309825023 -0.142035342908 -1200.47169794233 1.321400307901 -1202.00322028786 -1.531522345530 -1202.08017469523 -0.076954407372 -1202.10209555915 -0.021920863920 -1202.10915731774 -0.007061758585 -1202.10975394815 -0.000596630410 -1202.10976750117 -0.000013553027 -1202.10937325530 0.000394245873 -1202.10937404446 -0.000000789161 -1202.10937410777 -0.000000063306 -1202.10937474943 -0.000000641663 -1202.10937482123 -0.000000071800 -1202.10937482327 -0.000000002037 -1202.10937482376 -0.000000000496 -1202.10937482383 -0.000000000066 -1202.10937482383 -0.000000000002 -1202.10937482 19 1.198790339238e+03 -5.995223404124e+03 2.009851408129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27257365e+00 1.10453443e+00 1.28605708e+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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058937001 0.038522143 -0.004828213 -0.037468258 0.050074874 -0.032344684 -0.014759211 0.007747641 0.068946833 -0.005282199 0.032401341 0.007003941 -0.026746120 -0.102478558 -0.038051340 0.038211514 -0.019212259 -0.002779415 -0.008350178 -0.003524069 -0.013134997 0.001984477 0.001331119 -0.004498176 -0.009665407 -0.005187359 -0.001783564 -0.001660077 -0.001149167 0.002303768 0.000277218 -0.004208279 -0.004768713 0.007050755 0.002847198 0.003112891 0.006014603 -0.010374079 0.007830554 -0.006976683 0.009995916 0.010798840 -0.001528393 -0.005108267 0.003131692 0.005241646 -0.008877326 0.000243449 0.011092281 0.016121620 0.004877504 -0.020367690 -0.001122035 -0.003704976 -0.002408957 -0.000480385 0.007122922 0.006859428 -0.003261649 0.004250469 0.000726161 0.006990707 0.002988286 0.001907756 0.000510821 -0.007886760 -0.001624619 -0.000432568 0.008176338 -0.003130480 -0.001169068 0.007231685 0.000833874 -0.006843934 -0.003062716 -0.000210381 0.001721727 -0.007316204 -0.010620951 0.000649828 -0.005079931 0.005615209 -0.004266575 0.002619368 -0.000078757 0.006764429 0.000483154 -0.000337348 -0.006660253 -0.001715895 -0.002655996 0.004244299 -0.004255758 -0.005624743 0.002900074 -0.003152184 -0.001132044 -0.001688163 -0.005985178 -0.001450437 0.006059468 0.001387086 0.011293997 -0.004875348 0.001562561 -0.004025219 0.001599481 -0.005319452 -0.001230799 -0.002624817 0.005694535 0.011289025 0.003061471 -0.000097721 0.102478558 0.017248626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1202.15759739072 -1202.15816966382 -0.000572273098 -1202.15815982445 0.000009839368 -1202.15817565452 -0.000015830071 -1202.15817635974 -0.000000705218 -1202.15775753093 0.000418828807 -1202.15775921140 -0.000001680466 -1202.15775898129 0.000000230109 -1202.15775929252 -0.000000311229 -1202.15775933261 -0.000000040091 -1202.15775933454 -0.000000001929 -1202.15775933493 -0.000000000389 -1202.15775933492 0.000000000007 -1202.15775933497 -0.000000000052 -1202.15775933 14 1.197020864212e+03 -5.909982087257e+03 1.968195249695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.04074 0.15119 1.17424 0.81412 0.70858 0.83776 0.83061 0.92802 0.93948 0.12768 0.23762 0.27325 1.17469 0.81378 0.81062 0.25143 0.92643 0.78492 0.70563 0.12782 0.08504 0.17925 0.51690 0.25963 0.51719 0.27863 0.51433 0.27775 0.51528 0.27273 0.51273 0.24327 0.51343 0.28010 0.51335 0.28468 0.51394 0.28495 0.51260 0.23757 0.51267 0.26586 0.51186 0.26685 0.51595 0.25613 0.51782 0.26313 0.51328 0.22193 0.50426 0.21215 0.50268 0.19663 0.49818 0.22200 0.47081 0.14098 0.47129 0.13913 0.47270 0.14615 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 P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.227372 -0.671764 -0.675764 -0.415635 -0.623589 -0.232658 -0.282237 -0.071825 -0.038972 -0.505374 0.054118 -0.467580 -0.466561 -0.494765 -0.543983 -0.188303 -0.871368 0.140378 0.223474 0.204174 0.207923 0.211996 0.243999 0.206466 0.201976 0.201113 0.249829 0.221471 0.221289 0.227917 0.219052 0.264795 0.283583 0.300689 0.279823 0.388212 0.389579 0.381152 0.00000 -3.74093781e-01 5.76444194e-01 8.27409660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9509 1.4652 2.1031 2.7338 -120.1134 -116.3354 -116.3926 2.9635 -0.7558 -5.3270 -2.4996 1.2784 1.2212 2.9635 -0.7558 -5.3270 -30.1493 -27.3322 1.7694 96.3398 97.1456 38.4462 25.7296 -2.5774 3.2246 22.1205 -7221.4893 -1167.2898 -529.0867 166.9451 -180.9560 143.2018 43.6184 -52.3338 1.7200 -1479.5889 -1370.1665 -295.8864 -160.4610 -22.3703 24.7239 0 -1202.1577593 6.886E-9 1.017E-4 -1.8583561,0.9504391,0.907917,2.2033136,-0.5618991,-3.9604775 C01 [X(C11H20N1O5P1)] -0.3740938 0.5764442 0.8274097 @ -0.000003767 0.000480835 0.000307719 0.000019775 -0.000107784 0.000087455 0.000032758 -0.000032470 -0.000156014 0.000055274 -0.000321236 -0.000021173 -0.000121455 -0.000358193 -0.000164245 0.000190666 -0.000198918 0.000038835 -0.000066743 0.000003577 0.000094852 0.000007729 0.000013181 -0.000016169 -0.000029229 0.000003845 0.000027428 0.000034156 0.000007100 -0.000012480 -0.000003494 0.000006415 0.000021152 -0.000025015 0.000016308 0.000003357 0.000014621 0.000017379 0.000045715 -0.000002755 -0.000007062 0.000074247 0.000062956 -0.000000787 -0.000037086 0.000106416 -0.000158271 -0.000123341 0.000058312 0.000056379 -0.000001101 -0.000308567 0.000459057 -0.000120325 0.000000832 0.000019732 -0.000000918 -0.000005825 0.000015703 0.000005902 0.000013923 -0.000008993 -0.000018570 0.000001624 -0.000010373 -0.000008085 0.000008528 0.000018204 -0.000006086 -0.000000949 0.000020757 0.000013341 -0.000017255 0.000008752 0.000042707 -0.000006666 -0.000011265 0.000018621 0.000006233 0.000009741 0.000029478 -0.000007739 -0.000001817 -0.000041998 0.000011868 -0.000007939 -0.000045826 -0.000030396 -0.000012781 0.000029318 -0.000017502 -0.000023573 0.000010111 -0.000013094 -0.000015717 -0.000001838 0.000003083 -0.000030698 0.000004857 -0.000007841 -0.000008682 -0.000024670 -0.000028448 0.000006343 -0.000040119 0.000036062 0.000046117 0.000000832 0.000012512 0.000124258 0.000036149 0.000019411 -0.000017123 -0.000052030 257.09516099999985 AuxInfo=1/0/N:13,12,10,14,15,17,11,9,8,16,18,7,4,6,2,3,5,1/E:(15,16)/CRV:11.3,14.1,17.1,18.4/rA:38P4OOOO1O1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s8;s10;s9;s11s12;s8;s7s9;s7s14;s1s11;s4s6s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000131938 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H20NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.09516099999985 0 1 AuxInfo=1/0/N:13,12,10,14,15,17,11,9,8,16,18,7,4,6,2,3,5,1/E:(15,16)/CRV:11.3,14.1,17.1,18.4/rA:38P4OOOO1O1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s8;s10;s9;s11s12;s8;s7s9;s7s14;s1s11;s4s6s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25147.inp" -scrdir="/scratch/" chk=000131938-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131938 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000523 0.000166 0.150289 0.027886 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.405371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.6081886304 228 524 228 74 74 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 38 38 38 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 0 257.09516099999985 AuxInfo=1/0/N:13,12,10,14,15,17,11,9,8,16,18,7,4,6,2,3,5,1/E:(15,16)/CRV:11.3,14.1,17.1,18.4/rA:38P4OOOO1O1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s8;s10;s9;s11s12;s8;s7s9;s7s14;s1s11;s4s6s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.739029 0.000000 1.739343 2.772549 0.000000 8.994589 9.623314 9.366736 0.000000 1.597017 2.782439 2.782457 9.894778 0.000000 9.766554 10.717567 10.103068 2.324232 10.393817 0.000000 7.482701 8.602138 8.023004 3.643067 7.861729 2.816561 0.000000 5.428556 6.634799 5.491928 4.524086 6.162006 4.691251 2.986434 0.000000 5.717522 7.131830 5.944941 5.300841 6.049454 4.855521 2.549392 1.559923 0.000000 4.230725 5.237342 4.548909 4.916229 5.152893 5.625034 3.775740 1.552240 2.580705 0.000000 2.864550 4.172349 3.209742 6.454536 3.691785 7.004406 4.830611 2.568158 3.021017 1.551622 0.000000 4.760046 6.351990 4.985642 6.730294 4.825459 6.389930 3.913350 2.563242 1.549557 2.976613 2.554149 0.000000 3.348363 4.885982 3.933218 6.993930 3.471800 7.100269 4.549322 2.998150 2.586227 2.544774 1.550054 1.547262 0.000000 6.774060 7.799503 6.870583 3.104807 7.591164 3.344741 2.545100 1.552094 2.560009 2.580665 3.957491 3.936752 4.440261 0.000000 6.372044 7.642069 6.953060 4.861825 6.577785 4.251415 1.478132 2.565165 1.557016 3.209119 3.845946 2.581773 3.235590 2.953776 0.000000 7.314489 8.257920 7.745583 2.414068 7.982188 2.469836 1.473228 2.577822 2.969764 3.224138 4.606436 4.404367 4.810736 1.569950 2.471759 0.000000 1.855545 2.750689 2.756235 7.153646 3.038964 8.039745 5.915153 3.917933 4.457449 2.524654 1.544082 3.940383 2.574948 5.105038 5.001565 5.578610 0.000000 8.754978 9.607386 9.131867 1.400330 9.481024 1.250718 2.437516 3.891088 4.327882 4.602449 6.056138 5.830396 6.323657 2.505967 3.784147 1.518086 6.977366 0.000000 5.491610 6.751760 5.200854 5.214466 6.293334 5.361698 3.948390 1.111743 2.169927 2.152831 2.784986 2.816055 3.364210 2.160158 3.500859 3.511560 4.182999 4.648140 0.000000 6.639361 8.109968 6.678925 5.536277 6.930792 4.708096 2.806470 2.168640 1.111749 3.510143 3.966722 2.172163 3.518967 2.797469 2.157993 3.329702 5.463462 4.433111 2.417240 0.000000 4.463930 5.202792 4.588578 4.816952 5.644874 5.900681 4.506684 2.181152 3.529490 1.108899 2.192844 3.981592 3.508933 2.799668 4.187740 3.631878 2.745229 4.794926 2.464207 4.324870 0.000000 4.526416 5.367495 5.201218 4.566877 5.333030 5.366028 3.403034 2.204311 2.893957 1.109168 2.180321 3.396742 2.819960 2.835294 2.945192 2.901796 2.737733 4.290577 3.088568 3.914360 1.777555 0.000000 3.009990 4.386907 2.713169 6.959037 3.920099 7.463037 5.467850 2.797494 3.363016 2.169296 1.110088 2.791363 2.172276 4.232527 4.511675 5.184290 2.164137 6.565439 2.553320 4.090408 2.501206 3.083689 0.000000 4.861499 6.516697 4.700772 7.284846 4.985832 6.941993 4.713370 2.867950 2.178801 3.409781 2.832760 1.109638 2.172646 4.286487 3.517663 5.064088 4.260367 6.418075 2.670440 2.418510 4.237018 4.094270 2.614838 0.000000 5.374788 6.996795 5.726360 7.369793 5.122851 6.761086 4.167423 3.521813 2.188428 3.976028 3.512642 1.108489 2.185429 4.739547 2.751332 4.970443 4.751455 6.344544 3.834366 2.554956 5.025914 4.213938 3.806114 1.776897 0.000000 3.682091 5.013300 4.652171 6.821146 3.660994 6.946990 4.272287 3.417880 2.897682 2.819611 2.179542 2.195818 1.109252 4.645520 2.973481 4.652006 2.787028 6.157437 4.058368 3.921176 3.829203 2.641039 3.086198 3.096853 2.509981 0.000000 2.921641 4.588549 3.494437 8.095447 2.660122 8.178594 5.591797 4.004023 3.533537 3.512347 2.197891 2.184449 1.106616 5.494623 4.215542 5.914116 2.831222 7.425566 4.189280 4.334620 4.360905 3.829404 2.516633 2.478195 2.517378 1.769991 0.000000 7.585664 8.710390 7.524096 3.454455 8.341607 3.126047 2.853516 2.183478 2.849747 3.517860 4.738758 4.275562 5.083125 1.108855 3.372683 2.188488 6.015238 2.671845 2.414455 2.633277 3.737152 3.884198 4.844087 4.460822 4.983999 5.389642 6.084026 0.000000 6.875295 7.708640 6.891954 2.851346 7.886746 3.764791 3.481655 2.198285 3.523946 2.750702 4.216199 4.750548 5.023352 1.107234 3.948557 2.205910 5.151720 2.778989 2.556286 3.822309 2.514363 3.045996 4.420111 5.013740 5.652501 5.254343 6.049020 1.790611 0.000000 6.938756 8.293798 7.554953 5.722166 6.906907 4.755137 2.101961 3.520450 2.192498 4.210311 4.608149 2.839760 3.676406 3.938602 1.105838 3.401530 5.760704 4.530104 4.326330 2.464534 5.233069 3.959649 5.232769 3.765146 2.559630 3.361103 4.482833 4.166929 4.982156 0.000000 5.755485 6.901339 6.574828 5.051710 5.945448 4.847172 2.103504 2.889788 2.199100 2.958145 3.484062 2.798815 2.887391 3.413392 1.107551 2.798472 4.367874 4.186842 3.910238 3.084594 3.960536 2.394705 4.360181 3.854516 3.005594 2.301850 3.862393 4.093295 4.227329 1.773169 0.000000 6.843345 7.612027 7.448969 2.501431 7.567611 3.258412 2.114359 2.879909 3.419168 2.951311 4.349046 4.638287 4.683550 2.187324 2.804859 1.106427 5.048425 2.136497 3.896191 4.050493 3.284841 2.318420 5.081903 5.390674 5.246517 4.369666 5.778824 3.087493 2.476127 3.796632 2.680030 0.000000 2.404851 2.965427 3.709386 7.016276 3.246033 7.934202 5.734030 4.276825 4.670242 2.837382 2.204470 4.255980 2.824013 5.315017 4.863263 5.474307 1.105540 6.858066 4.783873 5.753577 3.177841 2.594753 3.099180 4.813038 4.924452 2.580733 3.159966 6.304380 5.407959 5.587913 4.034088 4.792854 0.000000 2.392760 2.725188 2.898528 7.040656 3.851504 8.196333 6.371982 4.196811 5.057141 2.741073 2.203020 4.751749 3.538587 5.196016 5.653608 5.786106 1.104980 7.064935 4.357303 6.014292 2.496021 3.032845 2.537227 4.967482 5.663150 3.795205 3.855689 6.128859 5.005133 6.522808 5.068534 5.204654 1.788844 0.000000 8.321447 9.515561 8.749646 3.906352 8.656867 2.438927 1.028825 3.535311 2.967472 4.583935 5.609452 4.369052 5.257144 2.940037 2.121586 2.083996 6.802413 2.534276 4.328903 2.826773 5.279298 4.349876 6.127442 5.047833 4.509521 5.077604 6.255954 2.853499 3.915166 2.369896 2.979328 2.963885 6.692106 7.258044 0.000000 2.322127 0.991385 3.316330 10.554704 2.855315 11.610143 9.409484 7.523728 7.913556 6.152443 5.010490 7.022992 5.542120 8.727413 8.387893 9.143654 3.635031 10.513437 7.640482 8.887849 6.174589 6.246156 5.211515 7.180325 7.570287 5.623508 5.097340 9.630493 8.674591 8.965046 7.617163 8.489378 3.747327 3.709499 10.323324 0.000000 2.324581 3.276398 0.990993 10.281901 2.877167 10.916311 8.771068 6.259233 6.574508 5.429286 4.023898 5.468033 4.505631 7.687708 7.625178 8.583983 3.656491 9.988205 5.902144 7.238019 5.528122 6.093367 3.465397 5.076590 6.094436 5.255141 3.867326 8.275396 7.762562 8.133450 7.283047 8.335659 4.542494 3.875172 9.457061 3.565591 0.000000 9.979487 10.587875 10.314930 0.995873 10.888856 2.402646 4.373397 5.411909 6.148619 5.886613 7.427964 7.619242 7.956418 3.926907 5.689555 3.280055 8.138082 1.968515 6.033631 6.272660 5.749645 5.562424 7.894733 8.144050 8.226578 7.788751 9.059468 4.077389 3.650415 6.474738 5.946220 3.464058 8.004887 7.994383 4.462018 11.523301 11.228345 0.000000 C11H20NO5P 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 0 257.09516099999985 AuxInfo=1/0/N:13,12,10,14,15,17,11,9,8,16,18,7,4,6,2,3,5,1/E:(15,16)/CRV:11.3,14.1,17.1,18.4/rA:38P4OOOO1O1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s8;s10;s9;s11s12;s8;s7s9;s7s14;s1s11;s4s6s16;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s7;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8924275 0.1438130 0.1340237 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= 11628 NPrTT= 57728 LenC2= 10073 LenP2D= 32258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.35D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1201.50105198992 -1201.68724814928 -0.186196159360 -1201.64347375376 0.043774395517 -1200.65802551764 0.985448236122 -1200.65771758507 0.000307932568 -1199.48474456353 1.172973021537 -1199.17545025883 0.309294304706 -1201.22230277062 -2.046852511789 -1202.09469414209 -0.872391371476 -1202.13075691816 -0.036062776073 -1202.15233162209 -0.021574703925 -1202.15562903689 -0.003297414803 -1202.15754634778 -0.001917310884 -1202.15761404268 -0.000067694906 -1202.15762264167 -0.000008598992 -1202.15762418163 -0.000001539959 -1202.15762456991 -0.000000388279 -1202.15762472443 -0.000000154517 -1202.15762474248 -0.000000018053 -1202.15762474379 -0.000000001313 -1202.15762474384 -0.000000000048 -1202.15762474385 -0.000000000008 -1202.15762474 22 1.197021613452e+03 -5.909982914725e+03 1.968195487898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790217. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.90D+02 4.35D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 8.21D+01 3.31D+00. 114 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.12D-01 5.29D-02. 114 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 6.29D-05 8.71D-04. 67 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.47D-09 5.20D-06. 8 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.63D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.96D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.948 4.190 152.871 -3.339 -1.582 124.390 276.920 -1.268 288.705 -9.604 -10.024 233.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3077.400S 2017-07-15T21:44:19.000+02:00 -76.49814 -18.81770 -18.79543 -18.79446 -18.77390 -18.74536 -13.98142 -10.04165 -9.94852 -9.93231 -9.92061 -9.91936 -9.91115 -9.90593 -9.90301 -9.90199 -9.89617 -9.89485 -6.46901 -4.68627 -4.68576 -4.68293 -1.02324 -0.97073 -0.94369 -0.93542 -0.87628 -0.83714 -0.77196 -0.72476 -0.71521 -0.67617 -0.65931 -0.61019 -0.59146 -0.57014 -0.55056 -0.53935 -0.52537 -0.49500 -0.48642 -0.47082 -0.43777 -0.43349 -0.42754 -0.42192 -0.41029 -0.40582 -0.39555 -0.39371 -0.39070 -0.37674 -0.36976 -0.36518 -0.34779 -0.34707 -0.33909 -0.33658 -0.32888 -0.32342 -0.31712 -0.30950 -0.29934 -0.29652 -0.29457 -0.28457 -0.28181 -0.27785 -0.27064 -0.26244 -0.24039 -0.23928 -0.23634 -0.16765 -0.05624 -0.03872 0.00365 0.02175 0.03127 0.05933 0.06342 0.06873 0.07055 0.07608 0.08477 0.09527 0.09955 0.11237 0.11689 0.12255 0.12538 0.13076 0.13377 0.14609 0.14986 0.15744 0.16158 0.16536 0.16847 0.18213 0.18490 0.18846 0.19527 0.19837 0.20541 0.20832 0.21143 0.22435 0.23023 0.24169 0.25048 0.25657 0.27105 0.27755 0.29468 0.30130 0.30295 0.31278 0.32005 0.32398 0.33273 0.33981 0.36541 0.37134 0.38124 0.38917 0.39750 0.40107 0.41347 0.42245 0.42509 0.43821 0.44507 0.45217 0.46184 0.46479 0.47204 0.47884 0.48756 0.49306 0.51439 0.52054 0.52666 0.54139 0.56361 0.58580 0.59561 0.60357 0.60648 0.62853 0.63353 0.64805 0.65827 0.69579 0.70330 0.71598 0.72098 0.73595 0.75955 0.76538 0.77154 0.78536 0.79409 0.80203 0.81776 0.82350 0.85435 0.85635 0.85875 0.86270 0.88586 0.89750 0.91440 0.93750 0.94774 0.95630 0.98142 0.99742 1.00531 1.03156 1.04986 1.05556 1.08154 1.09842 1.11170 1.11953 1.14735 1.16948 1.17003 1.18985 1.20291 1.22550 1.25823 1.26792 1.26960 1.30431 1.37137 1.44374 1.45716 1.46567 1.48092 1.49748 1.56644 1.60786 1.70014 1.71000 4.62378 4.66807 4.70645 6.20811 22.39984 22.47479 22.54578 22.59872 22.61586 22.63471 22.64405 22.67562 22.68225 22.69569 22.70824 31.53565 41.38839 41.45546 41.45604 41.51936 41.52409 166.56418 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 P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.227417 -0.671783 -0.675761 -0.415636 -0.623621 -0.232641 -0.282341 -0.070746 -0.039278 -0.505853 0.054364 -0.467681 -0.466499 -0.495187 -0.543963 -0.187961 -0.871341 0.140369 0.223343 0.204174 0.207927 0.211991 0.243897 0.206497 0.202029 0.201093 0.249808 0.221456 0.221308 0.227928 0.219000 0.264720 0.283562 0.300670 0.279803 0.388208 0.389580 0.381146 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 P O O O O O N C C C C C C C C C C C 1.227417 -0.283575 -0.286181 -0.034491 -0.623621 -0.232641 -0.002538 0.152597 0.164896 -0.085935 0.298261 -0.059155 -0.015598 -0.052423 -0.097035 0.076759 -0.287109 0.140369 0.00000 3.69103761e-01 -5.04518928e-01 8.75278050e-01 1.99947915e+02 4.18989392e+00 1.52871364e+02 -3.33922984e+00 -1.58191032e+00 1.24389587e+02 -35.0368 -3.8272 -0.0012 -0.0010 0.0012 8.1906 15.8941 36.8342 46.4238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.1374 36.6949 45.9470 53.9406 82.2971 101.2133 130.5183 136.2522 167.3146 174.3632 199.7807 210.8001 228.8214 266.1405 287.1177 296.0096 316.3912 321.4945 344.2988 355.4878 365.5534 387.5767 412.2714 430.3453 458.6533 485.0173 531.6471 574.5847 588.1649 591.6235 621.0728 630.9905 648.9125 698.0752 720.0506 737.1865 757.2491 790.7757 829.0987 867.8159 892.2625 894.1044 906.6979 942.2361 952.1777 962.9835 982.3902 988.0145 993.3855 1016.1210 1046.8410 1058.5840 1060.7661 1080.8052 1092.4977 1105.0610 1120.0640 1125.3854 1130.8461 1155.1500 1167.6963 1198.7493 1223.3869 1236.7934 1250.6609 1257.6098 1273.0332 1280.1113 1283.8879 1301.8121 1316.4876 1322.7727 1329.1632 1332.4139 1342.5833 1344.9872 1352.1048 1356.9957 1368.2273 1371.5869 1413.3607 1448.5313 1456.0029 1459.6805 1465.9931 1468.4928 1481.6133 1662.1610 2941.3723 2952.1405 2963.2987 2969.3755 2971.0881 2977.0458 2979.9072 2983.1952 3008.4125 3013.9723 3020.8306 3021.3251 3038.1732 3042.1160 3045.0749 3085.0698 3454.1347 3510.1159 3588.7515 3594.4213 7.4016 6.3985 6.6529 5.9390 4.7140 5.9502 4.1781 2.2077 4.0470 2.8959 3.1210 3.3990 2.5181 2.6613 4.0956 2.6791 2.9915 2.5240 3.4427 2.7649 1.4831 2.2877 2.7461 2.5672 4.2206 3.3988 3.2008 2.0631 1.5490 2.2452 1.8931 3.8979 4.2301 3.8228 8.0005 4.3050 2.1654 2.3336 1.9126 2.2011 2.3911 2.3406 2.0070 3.0801 2.1331 2.0595 2.0538 1.2066 2.2096 2.0337 2.6902 1.8312 1.8895 1.8685 2.5508 1.5640 2.4995 1.7400 2.2759 1.8419 1.4395 1.3963 1.3800 1.6076 1.3974 1.2955 1.3097 1.3660 1.2749 1.3824 1.2350 1.2918 1.4086 1.3292 1.4388 1.4444 1.5250 1.5388 1.3782 1.5030 1.0838 1.1527 1.0830 1.1661 1.0851 1.0918 1.0944 8.4275 1.0805 1.0766 1.0605 1.0638 1.0705 1.0650 1.0684 1.0724 1.0849 1.0597 1.0983 1.0982 1.1006 1.1019 1.1014 1.1037 1.0749 1.0640 1.0659 1.0661 0.0000 0.0051 0.0083 0.0102 0.0188 0.0359 0.0419 0.0241 0.0667 0.0519 0.0734 0.0890 0.0777 0.1111 0.1989 0.1383 0.1764 0.1537 0.2404 0.2059 0.1168 0.2025 0.2750 0.2801 0.5231 0.4711 0.5330 0.4013 0.3157 0.4630 0.4302 0.9144 1.0495 1.0976 2.4440 1.3784 0.7316 0.8598 0.7746 0.9767 1.1216 1.1024 0.9721 1.6112 1.1394 1.1252 1.1678 0.6940 1.2847 1.2372 1.7370 1.2090 1.2527 1.2860 1.7938 1.1253 1.8475 1.2984 1.7148 1.4481 1.1564 1.1821 1.2169 1.4489 1.2878 1.2072 1.2506 1.3188 1.2381 1.3804 1.2611 1.3318 1.4663 1.3903 1.5281 1.5395 1.6426 1.6695 1.5201 1.6659 1.2756 1.4251 1.3527 1.4639 1.3740 1.3872 1.4154 13.7182 5.5077 5.5280 5.4866 5.5266 5.5674 5.5612 5.5898 5.6228 5.7851 5.6716 5.9052 5.9065 5.9854 6.0082 6.0170 6.1889 7.5559 7.7236 8.0885 8.1156 0.4413 0.3902 0.4958 0.5914 1.8813 0.4435 0.9483 9.1250 1.8662 1.8198 5.8203 11.1629 10.5170 9.4294 19.9733 9.6241 6.6590 31.1838 93.8364 65.6981 137.9454 15.8991 2.2069 9.4173 1.5106 26.0811 1.5949 23.4966 51.1610 41.0290 155.5820 78.5324 8.0225 80.3974 265.8539 83.3188 0.1567 8.4616 33.4204 11.4837 0.8815 3.7735 0.8244 3.1411 5.3861 3.0197 6.9887 34.3047 106.9259 16.7919 11.3700 54.8718 104.0074 117.0172 11.4744 2.6480 22.9581 12.6124 38.2141 18.3341 6.2469 5.0699 5.9099 1.2437 5.4987 0.5138 8.6988 9.7698 1.3326 30.2036 2.5543 3.5377 1.1809 1.9575 7.9514 2.5112 45.5550 4.7496 4.0342 5.9882 10.2541 13.0772 10.9868 6.9220 10.3171 3.2831 16.4952 238.6117 21.9161 6.9699 36.5930 24.9315 26.3463 64.8670 27.5684 24.0729 10.0675 7.7969 26.0295 50.1098 56.7327 31.5368 52.3654 4.3884 8.2522 24.7992 53.5962 45.5881 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