Gaussian 09 GINC-KIMIK2031 CBGUSER 000266047 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:18,19,20,23,12,21,11,22,15,7,17,9,13,8,14,10,16,6,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOO1NCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s5s8;s1s7;s6;s7s11;s3s10;s4s8;s9s13;s2s5;s14s16;s6;s6;s5;s17;s2s21;s3;s11;s12;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9135.inp" -scrdir="/scratch/" chk=000266047.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266047 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 23 6 10 16 22 13 23 14 9 16 20 11 18 19 8 10 12 9 14 15 13 12 24 25 15 17 26 17 21 27 28 29 30 31 32 33 34 35 22 36 37 38 39 40 1.4833 1.3793 1.3868 1.4367 1.3653 1.4542 1.2195 1.4294 1.3766 1.4795 1.5048 1.5265 1.5274 1.4238 1.4005 1.4686 1.42 1.4979 1.4109 1.4252 1.3381 1.088 1.1018 1.3934 1.4522 1.0883 1.3919 1.4425 1.0948 1.0983 1.097 1.0983 1.0951 1.0953 1.1066 1.1054 1.1054 1.3633 1.0771 1.0638 1.0954 1.0962 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 13 9 9 16 1 1 1 11 11 18 8 8 10 7 7 9 5 5 8 1 1 7 6 6 12 7 7 11 3 3 10 4 4 8 9 9 13 2 2 5 14 14 16 6 6 6 27 27 28 6 6 6 30 30 31 5 5 5 33 33 34 17 17 22 2 2 21 3 3 3 38 38 39 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 22 23 16 20 20 11 18 19 18 19 19 10 12 12 9 14 14 8 15 15 7 13 13 12 24 24 11 25 25 10 15 15 8 17 17 13 26 26 5 17 17 16 21 21 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 22 36 36 21 37 37 38 39 40 39 40 40 118.0239 103.8693 118.4858 116.6057 123.0741 120.3201 111.2547 101.0529 106.6084 112.7304 111.3049 113.2755 120.4429 123.4438 116.1124 117.8794 119.9889 122.1314 120.8856 117.5381 121.5763 123.2226 116.0292 120.6813 122.0962 115.6204 122.2782 120.9387 117.285 121.776 127.5106 113.0358 119.4534 124.0452 122.5093 113.4454 119.9255 122.1896 117.8848 122.1441 112.1028 125.753 121.1775 133.0007 105.8218 111.5418 111.0391 111.1297 108.0996 107.9823 106.8575 110.9639 111.6505 111.4347 107.4179 107.14 108.0229 110.4392 110.723 110.7202 107.904 107.9166 109.0454 107.1028 124.0826 128.8146 111.1032 111.1862 137.7106 101.636 109.9811 109.8145 112.0672 112.2075 110.7697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 22 22 16 16 23 23 13 13 13 16 16 20 20 9 9 20 20 9 9 9 16 16 16 1 1 18 18 19 19 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 18 18 18 10 10 12 12 8 8 12 12 8 8 10 10 7 7 14 14 7 7 9 9 5 5 8 8 1 1 7 7 6 6 24 24 3 3 10 10 4 4 8 8 2 2 5 5 14 14 16 16 17 17 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 6 6 6 10 10 16 16 22 22 13 13 23 23 23 9 9 9 9 16 16 16 16 20 20 20 20 20 20 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 11 18 19 7 13 5 17 21 37 10 15 38 39 40 8 15 8 15 2 17 2 17 33 34 35 33 34 35 12 24 12 24 12 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 14 9 14 1 13 1 13 11 25 11 25 5 15 5 15 4 17 4 17 13 26 13 26 3 15 3 15 7 25 7 25 9 26 9 26 16 21 16 21 14 21 14 21 22 36 22 36 2 37 2 37 33.3333 153.2284 -88.1898 -23.9018 159.0608 -179.8983 -0.0015 0.0093 -179.9821 0.5882 -179.2587 178.0516 59.1689 -62.9769 0.0735 -179.9005 -179.8206 0.2055 -179.9583 0.1595 -0.0611 -179.9433 179.9502 60.4935 -60.5792 0.0599 -119.3968 119.5305 -22.477 158.3279 -135.1817 45.6232 96.2658 -82.9293 171.4939 -67.8625 50.9374 -69.6703 50.9733 169.7732 57.8495 178.4931 -62.707 64.784 -175.4159 -54.5216 -56.7071 63.093 -176.0127 175.0323 -65.1675 55.7268 1.8329 -177.9945 -177.7933 2.3793 -179.407 -2.5026 0.2456 177.1501 -168.6094 11.6093 11.7495 -168.0318 179.8008 -0.2263 -0.3758 179.5971 0.3443 -179.7557 -179.4756 0.4245 179.2413 -0.6202 -0.7325 179.406 -1.2069 178.6314 -178.3252 1.5131 0.6174 -179.6112 179.759 -0.4697 179.9611 -0.1715 0.1005 179.9679 179.6998 -0.2608 -0.202 179.8374 -179.9763 -0.0062 -0.084 179.8861 179.9768 -0.0245 0.0118 -179.9895 -0.0133 179.9748 179.9881 -0.0238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12947 LenP2D= 41402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.46D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00234 0.00334 0.00431 0.00536 0.00673 0.00739 0.01148 0.01309 0.01445 0.01536 0.01592 0.01632 0.01702 0.01711 0.01789 0.01812 0.01897 0.01924 0.01983 0.02033 0.02064 0.02107 0.02249 0.02321 0.02979 0.03486 0.04379 0.05389 0.05523 0.05616 0.05718 0.06820 0.07232 0.07491 0.08823 0.10055 0.10775 0.11849 0.13458 0.14617 0.15243 0.15646 0.15778 0.15933 0.15961 0.15992 0.16001 0.16002 0.16002 0.16012 0.16022 0.16068 0.16093 0.16313 0.16609 0.17831 0.20824 0.20839 0.22778 0.22812 0.23426 0.23967 0.24668 0.24854 0.24987 0.25008 0.25046 0.25125 0.26884 0.28294 0.28941 0.29707 0.30199 0.30636 0.32938 0.33085 0.33094 0.33256 0.33464 0.33600 0.33869 0.34046 0.34169 0.34193 0.34239 0.34286 0.34302 0.34570 0.34702 0.34887 0.35074 0.35333 0.35963 0.36361 0.37073 0.38028 0.38424 0.38862 0.40343 0.40750 0.40988 0.42725 0.43811 0.44183 0.45382 0.46236 0.48336 0.49224 0.50773 0.54472 0.59056 0.68473 0.75962 RFO step: Lambda=-5.94892540D-09. 1 2 0.00041554 0.00000018 0.00000023 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.86885 2.64988 2.63028 2.72556 2.64721 2.79676 2.42569 2.68935 2.58563 2.78614 2.86869 2.90215 2.92057 2.72300 2.68865 2.78643 2.73388 2.84102 2.67704 2.69336 2.57544 2.07148 2.06252 2.65199 2.74941 2.06224 2.63544 2.74390 2.08766 2.08446 2.08583 2.08551 2.08833 2.08763 2.07741 2.08750 2.08694 2.60018 2.05505 2.05063 2.07952 2.09160 2.08011 2.04634 1.82905 2.06674 2.03414 2.13619 2.11285 1.89064 1.81398 1.87983 1.96609 1.94952 1.95554 2.10608 2.15446 2.02164 2.05071 2.12069 2.11178 2.11853 2.05932 2.10526 2.12979 2.04856 2.10373 2.11888 2.05076 2.11302 2.11110 2.04635 2.12573 2.17734 2.02214 2.08067 2.18089 2.12111 1.98118 2.11729 2.12874 2.03710 2.13109 1.95068 2.20141 2.11914 2.31569 1.84830 1.91823 1.93085 1.92718 1.89588 1.89198 1.89894 1.93120 1.91927 1.92758 1.88321 1.90269 1.89901 1.89526 1.93333 1.93046 1.89885 1.90060 1.90477 1.87444 2.19152 2.21723 1.92230 1.99481 2.36607 1.82644 1.92114 1.93755 1.91856 1.93836 1.91999 0.74072 2.83525 -1.37062 -0.46139 2.73040 -3.13836 0.00008 0.00032 3.14141 0.86984 -2.35629 3.12123 1.06054 -1.06955 -0.01651 3.11239 3.12651 -0.02777 -3.13387 0.01135 0.00631 -3.13166 -3.12391 1.07507 -1.03929 0.01918 -2.06503 2.10380 -0.56452 2.61167 -2.56112 0.61507 1.50309 -1.60390 3.10885 -1.08077 1.02244 -1.13169 0.96188 3.06508 1.08409 -3.10553 -1.00233 1.07861 -3.12584 -1.02979 -0.99543 1.08330 -3.10383 3.06308 -1.14136 0.95469 0.02912 -3.10779 -3.06234 0.08394 3.11686 -0.07649 -0.07121 3.01863 -2.92033 0.21935 0.26917 -2.87434 -3.13130 0.02332 0.00563 -3.12294 0.00822 -3.13598 -3.12852 0.01047 3.12459 -0.00540 -0.02959 3.12360 -0.06648 -3.12091 3.12452 0.07009 0.08306 -3.05653 -3.09436 0.04923 -3.07925 0.05133 -0.01722 3.11335 3.12306 -0.00619 -0.01603 3.13791 -3.13257 -0.00042 0.00572 3.13787 3.13123 -0.00916 0.00060 -3.13980 -0.00057 -3.14151 3.13981 -0.00114 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00005 0.00008 -0.00002 -0.00010 -0.00008 -0.00009 0.00031 0.00030 0.00010 0.00003 -0.00007 0.00000 0.00040 0.00047 0.00104 0.00112 0.00113 -0.00015 -0.00016 -0.00018 -0.00018 0.00004 0.00012 0.00007 0.00014 0.00045 0.00044 0.00043 0.00043 0.00041 0.00041 -0.00011 -0.00010 -0.00006 -0.00004 -0.00022 -0.00020 -0.00011 -0.00011 -0.00009 -0.00014 -0.00014 -0.00012 0.00002 0.00001 0.00004 0.00003 0.00000 0.00005 0.00009 0.00005 0.00011 -0.00007 -0.00011 -0.00005 0.00005 0.00006 0.00019 0.00020 -0.00016 -0.00014 -0.00029 -0.00027 -0.00005 0.00003 0.00008 0.00016 0.00006 0.00007 0.00005 0.00006 0.00019 0.00008 0.00020 0.00008 -0.00009 -0.00014 -0.00010 -0.00015 0.00019 0.00013 0.00018 0.00011 0.00013 0.00005 0.00012 0.00003 -0.00006 0.00000 0.00000 0.00006 -0.00023 -0.00012 -0.00012 -0.00001 0.00009 0.00001 0.00002 -0.00006 -0.00015 -0.00011 -0.00005 -0.00002 0.00007 -0.00001 0.00004 -0.00004 2.86902 2.64980 2.63026 2.72556 2.64723 2.79675 2.42570 2.68934 2.58563 2.78614 2.86865 2.90211 2.92053 2.72300 2.68866 2.78643 2.73385 2.84100 2.67704 2.69341 2.57543 2.07148 2.06252 2.65195 2.74940 2.06224 2.63545 2.74389 2.08765 2.08446 2.08583 2.08552 2.08833 2.08762 2.07741 2.08750 2.08693 2.60018 2.05505 2.05063 2.07951 2.09162 2.08011 2.04635 1.82906 2.06671 2.03414 2.13620 2.11284 1.89062 1.81392 1.87973 1.96614 1.94957 1.95559 2.10610 2.15445 2.02163 2.05072 2.12069 2.11177 2.11854 2.05933 2.10525 2.12983 2.04858 2.10368 2.11888 2.05074 2.11303 2.11110 2.04636 2.12572 2.17735 2.02212 2.08069 2.18089 2.12109 1.98120 2.11730 2.12874 2.03709 2.13110 1.95068 2.20140 2.11912 2.31572 1.84829 1.91822 1.93087 1.92719 1.89586 1.89197 1.89895 1.93118 1.91927 1.92759 1.88319 1.90268 1.89905 1.89526 1.93336 1.93043 1.89885 1.90060 1.90478 1.87445 2.19152 2.21722 1.92230 1.99479 2.36610 1.82640 1.92115 1.93757 1.91851 1.93844 1.91997 0.74062 2.83517 -1.37071 -0.46108 2.73070 -3.13826 0.00011 0.00025 3.14141 0.87024 -2.35582 3.12227 1.06166 -1.06843 -0.01666 3.11223 3.12634 -0.02796 -3.13383 0.01147 0.00638 -3.13152 -3.12346 1.07550 -1.03885 0.01961 -2.06462 2.10421 -0.56463 2.61158 -2.56118 0.61503 1.50287 -1.60410 3.10875 -1.08088 1.02235 -1.13182 0.96173 3.06496 1.08411 -3.10552 -1.00229 1.07864 -3.12584 -1.02973 -0.99534 1.08336 -3.10372 3.06302 -1.14147 0.95464 0.02917 -3.10773 -3.06215 0.08414 3.11670 -0.07663 -0.07149 3.01836 -2.92038 0.21938 0.26925 -2.87417 -3.13124 0.02339 0.00568 -3.12288 0.00841 -3.13590 -3.12832 0.01055 3.12451 -0.00554 -0.02969 3.12345 -0.06629 -3.12078 3.12470 0.07021 0.08320 -3.05648 -3.09424 0.04926 -3.07930 0.05133 -0.01722 3.11341 3.12283 -0.00631 -0.01615 3.13790 -3.13248 -0.00040 0.00574 3.13781 3.13109 -0.00928 0.00054 -3.13982 -0.00050 -3.14152 3.13984 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.003338 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.358693e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 23 6 10 16 22 13 23 14 9 16 20 11 18 19 8 10 12 9 14 15 13 12 24 25 15 17 26 17 21 27 28 29 30 31 32 33 34 35 22 36 37 38 39 40 1.5181 1.4023 1.3919 1.4423 1.4008 1.48 1.2836 1.4231 1.3683 1.4744 1.518 1.5358 1.5455 1.4409 1.4228 1.4745 1.4467 1.5034 1.4166 1.4253 1.3629 1.0962 1.0914 1.4034 1.4549 1.0913 1.3946 1.452 1.1047 1.103 1.1038 1.1036 1.1051 1.1047 1.0993 1.1047 1.1044 1.376 1.0875 1.0851 1.1004 1.1068 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 16 13 9 9 16 1 1 1 11 11 18 8 8 10 7 7 9 5 5 8 1 1 7 6 6 12 7 7 11 3 3 10 4 4 8 9 9 13 2 2 5 14 14 16 6 6 6 27 27 28 6 6 6 30 30 31 5 5 5 33 33 34 17 17 22 2 2 21 3 3 3 38 38 39 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 22 23 16 20 20 11 18 19 18 19 19 10 12 12 9 14 14 8 15 15 7 13 13 12 24 24 11 25 25 10 15 15 8 17 17 13 26 26 5 17 17 16 21 21 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 22 36 36 21 37 37 38 39 40 39 40 40 117.2466 104.7969 118.4155 116.5476 122.3949 121.0574 108.3255 103.9335 107.7066 112.6485 111.6993 112.0439 120.6696 123.4417 115.8312 117.4968 121.5065 120.9961 121.383 117.9903 120.6226 122.0281 117.3739 120.5349 121.4029 117.4997 121.0671 120.9574 117.2472 121.7953 124.7526 115.8603 119.2136 124.9561 121.5305 113.5132 121.3118 121.9678 116.7172 122.1025 111.7658 126.1315 121.4179 132.6794 105.8999 109.9063 110.6295 110.4195 108.6258 108.4025 108.8013 110.6494 109.9662 110.442 107.9002 109.0161 108.8055 108.5906 110.7716 110.6072 108.7962 108.8963 109.1356 107.3975 125.5648 127.0377 110.1399 114.294 135.5661 104.6474 110.0735 111.0135 109.9251 111.0599 110.0073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 10 6 6 22 22 16 16 23 23 13 13 13 16 16 20 20 9 9 20 20 9 9 9 16 16 16 1 1 18 18 19 19 1 1 1 11 11 11 19 19 19 1 1 1 11 11 11 18 18 18 10 10 12 12 8 8 12 12 8 8 10 10 7 7 14 14 7 7 9 9 5 5 8 8 1 1 7 7 6 6 24 24 3 3 10 10 4 4 8 8 2 2 5 5 14 14 16 16 17 17 36 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 6 6 6 10 10 16 16 22 22 13 13 23 23 23 9 9 9 9 16 16 16 16 20 20 20 20 20 20 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 11 18 19 7 13 5 17 21 37 10 15 38 39 40 8 15 8 15 2 17 2 17 33 34 35 33 34 35 12 24 12 24 12 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 14 9 14 1 13 1 13 11 25 11 25 5 15 5 15 4 17 4 17 13 26 13 26 3 15 3 15 7 25 7 25 9 26 9 26 16 21 16 21 14 21 14 21 22 36 22 36 2 37 2 42.44 162.4479 -78.5309 -26.4356 156.4406 -179.815 0.0045 0.0181 179.9895 49.8381 -135.0055 178.8332 60.7645 -61.2809 -0.9461 178.3266 179.1361 -1.5913 -179.5575 0.65 0.3616 -179.4309 -178.987 61.5967 -59.5467 1.0987 -118.3175 120.5391 -32.3446 149.6379 -146.7414 35.2411 86.1208 -91.8967 178.1241 -61.9235 58.5812 -64.8409 55.1114 175.6162 62.1136 -177.934 -57.4292 61.7997 -179.0974 -59.0024 -57.0342 62.0688 -177.8362 175.5018 -65.3952 54.6998 1.6683 -178.063 -175.4591 4.8096 178.5831 -4.3824 -4.0798 172.9546 -167.3226 12.5677 15.4223 -164.6873 -179.4102 1.3361 0.3225 -178.9311 0.4709 -179.6782 -179.251 0.5999 179.026 -0.3095 -1.6956 178.9689 -3.8092 -178.8152 179.0218 4.0159 4.7592 -175.1261 -177.2938 2.8209 -176.4279 2.941 -0.9868 178.3821 178.9383 -0.3544 -0.9183 179.789 -179.4831 -0.0238 0.3276 179.7869 179.4065 -0.525 0.0342 -179.8974 -0.0326 -179.9955 179.8976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13229 0.85934 0.93833 0.92351 1.03983 1.11736 1.29286 0.22473 0.31765 0.46566 1.13238 0.85926 0.95516 0.89721 1.03242 1.14576 1.24510 0.20780 0.31797 0.46233 1.13227 0.85939 0.94297 0.89006 1.01499 1.13075 1.30925 0.16600 0.32793 0.47298 1.13238 0.85930 0.96384 0.84285 1.31667 1.08897 1.02103 0.43270 0.22097 0.37242 1.15908 0.83113 0.81351 0.73517 0.96369 0.96086 1.17923 0.09364 0.05716 0.41226 1.17449 0.81385 0.75383 0.47227 0.87721 0.73406 0.89849 -0.01061 0.00598 0.02390 1.17425 0.81378 0.74483 0.47078 0.92199 0.91847 0.80041 -0.24941 -0.12009 0.22686 1.17422 0.81376 0.73875 0.51534 0.91565 0.89543 0.83298 -0.05605 -0.12102 0.25316 1.17433 0.81382 0.75663 0.35605 0.80582 0.95427 0.82942 -0.01994 -0.20415 0.20132 1.17427 0.81372 0.75811 0.34479 0.78545 0.94213 0.86041 0.02774 0.14164 0.21659 1.17435 0.81397 0.74923 0.51545 0.93134 0.90768 0.78516 -0.00080 0.13865 0.23421 1.17435 0.81394 0.75294 0.54919 0.94940 0.92322 0.75829 0.03185 0.13091 0.22435 1.17435 0.81378 0.76945 0.32624 0.90761 0.84091 0.82230 -0.03770 0.04632 0.20118 1.17442 0.81367 0.78066 0.28467 0.92701 0.88311 0.74176 0.03610 0.09858 0.16620 1.17421 0.81398 0.73928 0.57432 0.90698 0.93731 0.83021 0.16871 0.16750 0.27420 1.17430 0.81387 0.76986 0.26920 0.75984 0.92870 0.86888 0.00076 0.08679 0.18565 1.17420 0.81389 0.74529 0.43606 0.92824 0.87667 0.86477 -0.12611 -0.12126 0.26723 1.17422 0.81423 0.72829 0.69487 0.87996 0.93208 0.91592 0.15388 0.22678 0.21384 1.17422 0.81423 0.72822 0.68179 0.93366 0.92954 0.86641 0.23980 0.22660 0.12315 1.17422 0.81437 0.73214 0.72487 0.95456 0.77868 0.96139 0.22033 0.09167 0.20576 1.17431 0.81409 0.75069 0.53352 0.88930 0.96721 0.79265 0.03830 0.17241 0.23447 1.17445 0.81410 0.77280 0.46220 0.96367 0.70926 0.87774 0.13483 0.03155 0.25716 1.17435 0.81416 0.75464 0.67806 0.67221 0.98681 0.98172 0.05342 0.18447 0.20352 0.51768 0.24221 0.49656 0.18893 0.51429 0.20404 0.51328 0.27643 0.51089 0.24691 0.51223 0.25798 0.51143 0.24502 0.51199 0.26358 0.51348 0.26334 0.50482 0.22406 0.50967 0.24498 0.50969 0.24516 0.51135 0.20494 0.52008 0.20871 0.51819 0.26034 0.51404 0.24344 0.51631 0.25405 -1.2828 3.1139 -0.7666 3.4539 -105.6700 -132.0481 -135.9173 7.5757 1.7339 0.0536 18.8751 -7.5030 -11.3721 7.5757 1.7339 0.0536 23.1548 13.1426 18.7970 7.9003 -15.7221 -1.5600 -2.3833 -3.6085 6.2686 -2.9437 -6652.4883 -2444.1205 -348.3412 -78.9051 -82.9076 131.7056 23.7084 -116.0071 29.6603 -1435.4564 -1334.6275 -479.6621 8.9357 -38.7560 27.1801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:18,19,20,23,12,21,11,22,15,7,17,9,13,8,14,10,16,6,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOO1NCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s5s8;s1s7;s6;s7s11;s3s10;s4s8;s9s13;s2s5;s14s16;s6;s6;s5;s17;s2s21;s3;s11;s12;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.817936 0.000000 2.871198 7.220766 0.000000 5.343587 4.696679 6.626800 0.000000 5.657604 2.415296 4.805772 4.245632 0.000000 1.518129 8.476997 4.314143 5.238600 6.535352 0.000000 2.471179 5.615476 3.785464 2.997096 3.788889 2.914446 0.000000 3.783342 4.175313 4.280523 2.473708 2.502528 4.329919 1.440948 0.000000 4.236782 3.680025 3.696627 3.762618 1.423143 5.139888 2.468653 1.446709 0.000000 1.402256 6.427603 2.503993 4.416784 4.257385 2.494045 1.422771 2.488394 2.835490 0.000000 2.461379 7.883937 5.150745 4.065547 6.240860 1.518048 2.469624 3.791121 4.934811 2.816941 0.000000 2.813741 6.574432 4.956765 2.813433 5.064757 2.513539 1.474516 2.567552 3.852762 2.454928 1.362866 0.000000 2.415696 6.110233 1.400845 5.234751 3.734649 3.759284 2.473093 2.883472 2.458180 1.425266 4.241764 3.779283 0.000000 5.039768 3.680598 5.783166 1.283618 2.962967 5.278442 2.569196 1.503401 2.567747 3.871987 4.380483 3.041468 4.386821 0.000000 3.700078 4.847086 2.376298 4.957391 2.434036 4.901132 2.834363 2.487508 1.416626 2.439934 5.097030 4.302633 1.403372 3.866126 0.000000 6.436651 1.391883 6.026495 3.654858 1.368257 7.091692 4.226648 2.788152 2.374459 5.052415 6.526986 5.233723 4.832014 2.485389 3.662149 0.000000 6.247920 2.306923 6.470610 2.391188 2.463205 6.636449 3.822964 2.474337 2.830478 4.960198 5.821427 4.483398 5.136119 1.454925 4.246558 1.394616 0.000000 2.405423 9.893534 5.062039 6.551388 7.900142 1.535751 4.285827 5.725124 6.483718 3.704033 2.541356 3.750878 4.818472 6.670555 6.094443 8.502419 8.047946 0.000000 2.473962 8.652717 4.659459 5.628446 6.763284 1.545501 3.531681 4.742663 5.453648 3.147959 2.535340 3.320680 4.193246 5.636698 5.221228 7.315954 6.906195 2.555139 0.000000 6.516120 2.869809 5.008911 5.718167 1.474360 7.566575 5.007007 3.866466 2.539159 5.166245 7.470009 6.378977 4.279676 4.436381 2.878104 2.475340 3.797187 8.869316 7.732792 0.000000 7.645903 2.310866 7.909153 3.110626 3.607422 7.927945 5.191172 3.901120 4.239037 6.388937 6.988435 5.656989 6.584730 2.662578 5.646650 2.272180 1.452007 9.330331 8.158057 4.708383 0.000000 8.447106 1.442303 8.267681 4.397724 3.564758 8.898857 6.069945 4.668985 4.590846 7.108944 8.093050 6.754239 7.044076 3.714496 5.907296 2.245660 2.279542 10.320708 9.083324 4.276454 1.375954 0.000000 2.902063 8.393420 1.479979 7.394210 6.002920 4.342694 4.459474 5.212673 4.836056 3.100262 5.299038 5.358877 2.475043 6.689675 3.605186 7.171250 7.506589 4.645624 4.986923 6.245934 8.947878 9.387050 0.000000 3.420242 8.678164 6.197405 4.492346 7.193270 2.245619 3.474554 4.702677 5.935260 3.902554 1.096178 2.144966 5.325838 5.058416 6.172296 7.356625 6.513015 2.746711 3.136426 8.473390 7.555713 8.747665 6.229449 0.000000 3.888322 6.356440 5.897912 2.075264 5.217895 3.518739 2.199783 2.788054 4.206673 3.421707 2.148513 1.091438 4.639482 2.696166 4.932570 5.106782 4.123463 4.643772 4.255230 6.628282 5.104296 6.314884 6.329389 2.504049 0.000000 4.544397 5.015014 2.521912 5.925630 2.682804 5.834405 3.924871 3.488826 2.198801 3.410000 6.146812 5.391166 2.130126 4.762950 1.091289 4.040702 4.897850 6.948082 6.084159 2.518428 6.209807 6.244011 3.778973 7.228573 6.014758 0.000000 3.390615 10.556733 6.101093 6.881273 8.682263 2.175848 4.971377 6.396085 7.286971 4.597749 2.834906 4.180897 5.794498 7.176390 7.019119 9.175844 8.596395 1.104740 2.819389 9.726835 9.801631 10.871617 5.737608 2.642021 4.933738 7.912975 0.000000 2.654957 9.965406 5.209729 6.625113 7.992050 2.183786 4.411988 5.826785 6.586763 3.871332 2.769255 3.844172 4.952589 6.751988 6.206017 8.581660 8.120498 1.103047 3.513643 8.963426 9.390691 10.382625 4.590098 2.893777 4.644930 7.052684 1.793198 0.000000 2.622915 10.387143 4.824039 7.385530 8.261312 2.181667 4.876455 6.280843 6.843040 4.015163 3.492817 4.603338 4.883801 7.369963 6.243557 9.000453 8.687131 1.103772 2.789477 9.089214 10.025236 10.932480 4.280337 3.815028 5.575548 6.975993 1.791272 1.794381 0.000000 2.736653 7.744345 4.484820 4.988436 5.938322 2.193056 3.061713 4.045458 4.717332 2.890013 2.774989 3.108314 3.830004 4.893682 4.626276 6.446318 6.070874 3.511315 1.103607 6.918712 7.302386 8.178116 5.127540 3.528108 3.977600 5.494582 3.840700 4.352304 3.783731 0.000000 3.443907 9.320879 5.763643 5.928673 7.592516 2.185453 4.284593 5.466405 6.325542 4.133480 2.804766 3.750784 5.258682 6.147644 6.230989 8.009417 7.454702 2.849593 1.105096 8.638390 8.604581 9.616285 6.039698 3.034817 4.515645 7.125062 2.667163 3.855192 3.201425 1.785746 0.000000 2.710692 9.246721 4.438445 6.598847 7.218684 2.191257 4.255910 5.430701 5.912680 3.541359 3.491725 4.274552 4.306963 6.474477 5.434260 7.922615 7.669874 2.771926 1.104724 8.023653 8.970876 9.802695 4.681403 4.097943 5.268622 6.157248 3.127502 3.784226 2.549363 1.798017 1.796868 0.000000 7.543090 2.345761 6.107353 6.116690 2.101347 8.529016 5.867723 4.603230 3.424537 6.171150 8.327838 7.165963 5.357715 4.871821 3.954748 2.534139 3.928022 9.866731 8.664850 1.099317 4.516554 3.783314 7.337408 9.292134 7.290066 3.609574 10.691612 9.956101 10.128992 7.800877 9.523064 9.001282 0.000000 6.510912 3.608865 4.768463 6.224094 2.132884 7.703259 5.231642 4.234829 2.870438 5.222181 7.667330 6.623579 4.200936 4.955519 2.873042 3.194429 4.441321 8.887392 8.035039 1.104657 5.393244 4.987269 5.846390 8.680238 6.922790 2.314924 9.815213 8.872514 9.065087 7.332238 8.999892 8.272058 1.792013 0.000000 6.456205 3.634690 4.725461 6.204543 2.130608 7.510496 5.203287 4.215064 2.854233 5.176486 7.596329 6.621173 4.177884 4.942094 2.865417 3.205169 4.444544 8.818867 7.490063 1.104361 5.405000 5.009492 6.077275 8.637665 6.996695 2.330518 9.674304 9.026014 8.932042 6.647018 8.412817 7.662745 1.792892 1.799912 0.000000 8.106820 3.365539 8.682508 3.069826 4.620656 8.210196 5.637982 4.501450 5.088634 6.943231 7.124513 5.836222 7.318287 3.076379 6.504827 3.322435 2.264455 9.575155 8.449561 5.780837 1.087486 2.208727 9.658072 7.547552 5.117655 7.154285 9.941767 9.627390 10.351822 7.634327 8.772777 9.343053 5.602867 6.447673 6.457015 0.000000 9.526847 2.132045 9.256692 5.385887 4.485956 9.980175 7.155029 5.751651 5.610240 8.182077 9.160820 7.822086 8.068333 4.782072 6.884245 3.238481 3.359204 11.404214 10.138908 4.974993 2.281039 1.085148 10.391753 9.791502 7.345803 7.132401 11.946000 11.461840 12.016364 9.215611 10.654416 10.852766 4.288504 5.664710 5.692269 2.807942 0.000000 3.835979 9.143765 2.055471 8.424505 6.739890 5.194484 5.483780 6.181116 5.669873 4.100103 6.279493 6.404231 3.339822 7.675370 4.339112 7.980123 8.422627 5.366479 5.669714 6.790884 9.860650 10.217209 1.100436 7.191470 7.395351 4.285561 6.426740 5.370394 4.811256 5.837863 6.709561 5.178651 7.871678 6.348211 6.502842 10.614215 11.194959 0.000000 3.365095 8.247300 2.130695 7.367942 5.932747 4.821411 4.586429 5.233579 4.839560 3.396860 5.543089 5.472598 2.780414 6.650519 3.699349 7.063831 7.410648 5.083518 5.698401 6.165157 8.816278 9.229898 1.106826 6.436923 6.339034 3.848335 6.187381 4.797262 4.870752 5.824325 6.727028 5.542213 7.221714 5.615756 6.173477 9.527379 10.214524 1.807260 0.000000 2.220069 8.847997 2.137830 7.239114 6.489256 3.503362 4.266302 5.279646 5.194288 2.899749 4.592504 4.901078 2.795602 6.706184 4.127245 7.550840 7.696920 3.605355 4.237549 6.931506 9.140123 9.723577 1.100746 5.440103 5.920888 4.525819 4.690932 3.580368 3.196548 4.578214 5.227180 3.922828 8.024485 6.633925 6.778065 9.753498 10.765324 1.814703 1.808421 0.000000 0.4931919 0.1741123 0.1344240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 256 257 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12917 LenP2D= 41123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.97140991353 -1049.35014284807 0.621267065465 -1049.97490787256 -0.624765024495 -1050.34941101524 -0.374503142677 -1050.35467878239 -0.005267767149 -1050.37203889467 -0.017360112285 -1050.37320430811 -0.001165413432 -1050.37336827416 -0.000163966052 -1050.37342223469 -0.000053960535 -1050.37343047393 -0.000008239233 -1050.37349986196 -0.000069388037 -1050.37349755356 0.000002308401 -1050.37350059372 -0.000003040160 -1050.37350061693 -0.000000023209 -1050.37350068001 -0.000000063082 -1050.37350068639 -0.000000006381 -1050.37350068666 -0.000000000262 -1050.37350068671 -0.000000000052 -1050.37350068667 0.000000000041 -1050.37350069 19 1.046444936916e+03 -6.316776880068e+03 2.287273902206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04689688e-01 1.22509381e+00 -3.01597864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001445740 -0.005827649 0.006609640 -0.003857900 -0.000439932 0.000056270 -0.003600271 0.008807454 -0.000686309 -0.017635331 -0.085318908 0.004886973 0.007955493 -0.001753657 0.000026694 -0.009818525 0.001119490 -0.000518284 -0.000580728 -0.005089245 -0.001455737 0.002962203 -0.008574700 0.000856807 0.015846313 0.015000416 -0.001052724 0.006676267 0.016447145 -0.001933683 -0.020056179 -0.002221158 -0.000144733 0.022590425 -0.008135063 0.008527443 0.013790031 -0.007352764 0.000995169 0.022162598 0.072817648 -0.004588081 0.008689440 -0.005737696 0.000609841 -0.011567518 0.009146829 -0.000288547 -0.000070632 0.007633818 -0.000192260 -0.007000451 -0.004876448 0.003303766 -0.000018783 -0.000207067 -0.008592753 0.000353131 0.001197283 -0.000120259 -0.006282743 -0.003122218 0.000307305 0.004206682 0.007398142 -0.000553090 -0.005340815 0.014957556 0.000773154 -0.001035074 -0.005502818 0.001888825 -0.005463970 0.005959844 -0.003590053 -0.000244815 0.001420138 -0.000399103 -0.003327635 -0.005812952 -0.002084180 0.002642289 -0.001219459 0.002858360 -0.001405628 0.004035655 -0.003673308 0.004723897 -0.000772614 -0.000638123 -0.002671777 -0.006050473 -0.000894546 -0.005566380 0.005038607 0.000238528 -0.004713205 -0.004027002 0.000350472 -0.000789432 -0.000304687 -0.000320074 -0.000810317 -0.000286899 0.000354467 0.003363993 -0.007278489 0.000378519 0.016341611 -0.005473412 0.000043857 -0.007727257 0.002453512 -0.000232062 -0.005209074 0.001220023 0.000548476 -0.006064190 0.000731748 -0.001656655 0.085318908 0.012172554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.39189805862 -1050.39191235610 -0.000014297481 -1050.39191217397 0.000000182130 -1050.39191241486 -0.000000240888 -1050.39191242289 -0.000000008030 -1050.39191242528 -0.000000002394 -1050.39191242554 -0.000000000262 -1050.39191242553 0.000000000008 -1050.39191242554 -0.000000000007 -1050.39191243 9 1.045421764603e+03 -6.273330648130e+03 2.266186657195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842775 -18.790674 -18.787426 -18.717605 -14.076079 -10.007961 -9.975471 -9.971788 -9.971021 -9.968132 -9.966684 -9.960426 -9.952111 -9.939267 -9.924858 -9.924141 -9.915224 -9.913488 -9.911729 -9.902181 -9.896923 -9.892872 -9.888533 -1.034146 -0.972847 -0.954072 -0.919104 -0.909311 -0.786193 -0.755839 -0.747068 -0.721834 -0.706598 -0.693188 -0.662522 -0.643438 -0.634165 -0.628848 -0.597488 -0.578824 -0.563725 -0.546399 -0.528141 -0.511027 -0.494342 -0.478773 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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AuxInfo=1/0/N:18,19,20,23,12,21,11,22,15,7,17,9,13,8,14,10,16,6,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOO1NCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s5s8;s1s7;s6;s7s11;s3s10;s4s8;s9s13;s2s5;s14s16;s6;s6;s5;s17;s2s21;s3;s11;s12;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266047 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:18,19,20,23,12,21,11,22,15,7,17,9,13,8,14,10,16,6,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOO1NCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s5s8;s1s7;s6;s7s11;s3s10;s4s8;s9s13;s2s5;s14s16;s6;s6;s5;s17;s2s21;s3;s11;s12;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11207.inp" -scrdir="/scratch/" chk=000266047-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 000266047 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000017 0.032156 0.006179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.579659e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.3303126775 264 620 264 82 82 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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1.545501 3.531681 4.742663 5.453648 3.147959 2.535341 3.320680 4.193246 5.636699 5.221228 7.315954 6.906196 2.555140 0.000000 6.516119 2.869809 5.008911 5.718166 1.474360 7.566575 5.007007 3.866466 2.539159 5.166245 7.470009 6.378977 4.279676 4.436381 2.878104 2.475339 3.797187 8.869316 7.732792 0.000000 7.645903 2.310865 7.909153 3.110626 3.607422 7.927944 5.191171 3.901119 4.239037 6.388936 6.988434 5.656989 6.584729 2.662577 5.646650 2.272180 1.452006 9.330330 8.158057 4.708382 0.000000 8.447106 1.442303 8.267681 4.397724 3.564759 8.898856 6.069944 4.668985 4.590847 7.108944 8.093050 6.754239 7.044077 3.714496 5.907297 2.245660 2.279542 10.320708 9.083324 4.276455 1.375954 0.000000 2.902063 8.393420 1.479979 7.394210 6.002920 4.342694 4.459474 5.212673 4.836056 3.100262 5.299038 5.358878 2.475043 6.689675 3.605186 7.171249 7.506589 4.645624 4.986923 6.245934 8.947878 9.387050 0.000000 3.420242 8.678164 6.197405 4.492346 7.193269 2.245618 3.474554 4.702676 5.935260 3.902554 1.096177 2.144966 5.325837 5.058416 6.172296 7.356625 6.513015 2.746710 3.136426 8.473390 7.555712 8.747664 6.229449 0.000000 3.888322 6.356441 5.897913 2.075264 5.217895 3.518739 2.199784 2.788055 4.206673 3.421707 2.148513 1.091438 4.639482 2.696166 4.932571 5.106782 4.123464 4.643771 4.255230 6.628282 5.104296 6.314884 6.329389 2.504049 0.000000 4.544397 5.015015 2.521912 5.925630 2.682804 5.834405 3.924871 3.488826 2.198801 3.410000 6.146812 5.391166 2.130126 4.762950 1.091289 4.040702 4.897850 6.948083 6.084159 2.518429 6.209807 6.244012 3.778973 7.228573 6.014758 0.000000 3.390615 10.556733 6.101094 6.881273 8.682262 2.175848 4.971377 6.396085 7.286970 4.597749 2.834906 4.180897 5.794498 7.176390 7.019119 9.175844 8.596395 1.104740 2.819389 9.726835 9.801630 10.871617 5.737608 2.642020 4.933737 7.912975 0.000000 2.654957 9.965406 5.209729 6.625113 7.992050 2.183786 4.411988 5.826785 6.586763 3.871332 2.769255 3.844173 4.952588 6.751989 6.206017 8.581660 8.120498 1.103047 3.513644 8.963426 9.390691 10.382625 4.590098 2.893777 4.644930 7.052684 1.793198 0.000000 2.622915 10.387143 4.824038 7.385531 8.261312 2.181667 4.876455 6.280844 6.843039 4.015163 3.492818 4.603338 4.883801 7.369963 6.243557 9.000453 8.687131 1.103773 2.789477 9.089214 10.025236 10.932480 4.280336 3.815028 5.575548 6.975993 1.791273 1.794382 0.000000 2.736653 7.744345 4.484820 4.988436 5.938321 2.193056 3.061713 4.045458 4.717332 2.890013 2.774989 3.108315 3.830004 4.893682 4.626275 6.446318 6.070874 3.511315 1.103607 6.918711 7.302386 8.178116 5.127540 3.528107 3.977600 5.494581 3.840700 4.352304 3.783730 0.000000 3.443906 9.320879 5.763643 5.928672 7.592515 2.185453 4.284593 5.466405 6.325541 4.133479 2.804766 3.750784 5.258681 6.147645 6.230988 8.009417 7.454702 2.849594 1.105095 8.638390 8.604581 9.616285 6.039698 3.034817 4.515644 7.125062 2.667164 3.855192 3.201425 1.785746 0.000000 2.710692 9.246721 4.438446 6.598846 7.218684 2.191257 4.255910 5.430701 5.912680 3.541359 3.491725 4.274552 4.306962 6.474477 5.434260 7.922615 7.669874 2.771926 1.104724 8.023653 8.970875 9.802695 4.681404 4.097942 5.268622 6.157247 3.127502 3.784225 2.549362 1.798017 1.796868 0.000000 7.543089 2.345762 6.107353 6.116689 2.101347 8.529016 5.867722 4.603230 3.424537 6.171150 8.327838 7.165963 5.357715 4.871821 3.954747 2.534139 3.928022 9.866731 8.664850 1.099317 4.516554 3.783315 7.337407 9.292134 7.290067 3.609573 10.691612 9.956101 10.128992 7.800876 9.523063 9.001281 0.000000 6.510912 3.608866 4.768463 6.224094 2.132884 7.703259 5.231642 4.234829 2.870439 5.222181 7.667331 6.623579 4.200937 4.955519 2.873043 3.194429 4.441321 8.887392 8.035039 1.104657 5.393245 4.987270 5.846390 8.680238 6.922791 2.314924 9.815213 8.872514 9.065087 7.332237 8.999892 8.272059 1.792013 0.000000 6.456205 3.634690 4.725461 6.204542 2.130607 7.510496 5.203286 4.215063 2.854232 5.176486 7.596329 6.621172 4.177884 4.942093 2.865416 3.205168 4.444544 8.818867 7.490062 1.104361 5.404999 5.009492 6.077274 8.637664 6.996695 2.330517 9.674304 9.026013 8.932042 6.647017 8.412816 7.662745 1.792892 1.799912 0.000000 8.106820 3.365538 8.682508 3.069826 4.620656 8.210196 5.637981 4.501450 5.088635 6.943231 7.124513 5.836222 7.318288 3.076379 6.504828 3.322435 2.264455 9.575155 8.449561 5.780837 1.087486 2.208726 9.658073 7.547552 5.117655 7.154286 9.941767 9.627390 10.351823 7.634327 8.772777 9.343053 5.602868 6.447673 6.457015 0.000000 9.526847 2.132045 9.256693 5.385887 4.485957 9.980176 7.155029 5.751651 5.610241 8.182078 9.160820 7.822086 8.068334 4.782072 6.884246 3.238482 3.359204 11.404215 10.138908 4.974993 2.281039 1.085148 10.391753 9.791502 7.345804 7.132402 11.946001 11.461840 12.016365 9.215612 10.654416 10.852767 4.288505 5.664711 5.692270 2.807942 0.000000 3.835979 9.143765 2.055471 8.424505 6.739890 5.194484 5.483780 6.181117 5.669873 4.100103 6.279493 6.404231 3.339822 7.675370 4.339112 7.980123 8.422627 5.366479 5.669714 6.790884 9.860649 10.217210 1.100436 7.191470 7.395352 4.285561 6.426740 5.370394 4.811256 5.837863 6.709561 5.178651 7.871678 6.348211 6.502842 10.614215 11.194960 0.000000 3.365096 8.247300 2.130696 7.367942 5.932746 4.821411 4.586429 5.233580 4.839560 3.396860 5.543090 5.472598 2.780414 6.650520 3.699349 7.063831 7.410648 5.083519 5.698402 6.165157 8.816278 9.229898 1.106826 6.436924 6.339034 3.848335 6.187381 4.797262 4.870752 5.824325 6.727029 5.542213 7.221713 5.615755 6.173477 9.527379 10.214525 1.807260 0.000000 2.220070 8.847997 2.137830 7.239114 6.489256 3.503363 4.266303 5.279647 5.194288 2.899749 4.592504 4.901079 2.795601 6.706184 4.127244 7.550840 7.696920 3.605356 4.237549 6.931506 9.140123 9.723578 1.100745 5.440103 5.920888 4.525819 4.690933 3.580369 3.196548 4.578213 5.227180 3.922829 8.024484 6.633925 6.778064 9.753498 10.765325 1.814703 1.808422 0.000000 C18H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:18,19,20,23,12,21,11,22,15,7,17,9,13,8,14,10,16,6,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOO1NCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s5s8;s1s7;s6;s7s11;s3s10;s4s8;s9s13;s2s5;s14s16;s6;s6;s5;s17;s2s21;s3;s11;s12;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4931918 0.1741123 0.1344240 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= 14878 NPrTT= 76779 LenC2= 12917 LenP2D= 41123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.99677686753 -1049.27371821021 0.723058657313 -1050.07212543514 -0.798407224926 -1050.36675441922 -0.294628984080 -1050.37916702863 -0.012412609413 -1050.39070307451 -0.011536045874 -1050.39162192384 -0.000918849338 -1050.39171227247 -0.000090348623 -1050.39177006090 -0.000057788431 -1050.39179597714 -0.000025916244 -1050.39183518888 -0.000039211734 -1050.39184899574 -0.000013806863 -1050.39192247359 -0.000073477850 -1050.39192183196 0.000000641634 -1050.39192299196 -0.000001160002 -1050.39192299543 -0.000000003468 -1050.39192312030 -0.000000124875 -1050.39192312789 -0.000000007592 -1050.39192312815 -0.000000000261 -1050.39192312818 -0.000000000021 -1050.39192312819 -0.000000000015 -1050.39192313 21 1.045421629577e+03 -6.273330307170e+03 2.266186441787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134281. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 8.67D+02 1.99D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 4.16D+02 3.50D+00. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.60D+00 9.29D-02. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.88D-04 2.11D-03. 90 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.07D-07 2.62D-05. 20 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.17D-11 3.44D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.85D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.412 -1.685 243.191 -2.642 6.229 114.074 628.490 -31.871 578.084 -10.437 35.656 183.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4375.400S Sun Mar 4 13:19:48 2018 -18.84278 -18.79067 -18.78743 -18.71761 -14.07608 -10.00796 -9.97547 -9.97179 -9.97102 -9.96814 -9.96668 -9.96043 -9.95211 -9.93927 -9.92486 -9.92414 -9.91523 -9.91349 -9.91173 -9.90219 -9.89693 -9.89287 -9.88853 -1.03415 -0.97285 -0.95407 -0.91910 -0.90931 -0.78620 -0.75584 -0.74707 -0.72183 -0.70660 -0.69319 -0.66252 -0.64344 -0.63417 -0.62885 -0.59749 -0.57882 -0.56373 -0.54640 -0.52814 -0.51103 -0.49434 -0.47877 -0.46668 -0.44992 -0.44504 -0.44432 -0.43504 -0.41211 -0.41098 -0.40776 -0.40075 -0.39897 -0.39028 -0.38429 -0.37957 -0.37482 -0.37173 -0.35924 -0.35634 -0.35268 -0.34671 -0.34316 -0.33186 -0.32997 -0.32453 -0.32005 -0.31532 -0.31145 -0.30073 -0.28179 -0.26661 -0.25448 -0.24678 -0.24101 -0.20140 -0.19634 -0.17874 -0.17164 -0.08231 -0.04811 -0.03395 -0.01160 0.01290 0.03204 0.04464 0.05797 0.06272 0.07338 0.08761 0.09605 0.09835 0.11132 0.11643 0.11723 0.12336 0.12710 0.13232 0.13438 0.13868 0.14544 0.15026 0.15063 0.15496 0.16296 0.16623 0.17069 0.17650 0.18279 0.18770 0.19483 0.19668 0.19842 0.20046 0.20414 0.21489 0.21786 0.22548 0.23154 0.23403 0.23653 0.24827 0.25542 0.26218 0.26861 0.27372 0.28361 0.28471 0.29127 0.29462 0.30091 0.30452 0.31322 0.31741 0.32168 0.32680 0.33103 0.33920 0.34135 0.34855 0.35017 0.35208 0.35617 0.36420 0.36845 0.37465 0.37785 0.38338 0.38953 0.39284 0.40151 0.40903 0.41094 0.41725 0.42036 0.43276 0.43896 0.45114 0.45601 0.45822 0.47600 0.48705 0.49700 0.50149 0.51763 0.52304 0.52817 0.54360 0.54538 0.56946 0.57394 0.59302 0.60077 0.61639 0.61997 0.63904 0.65157 0.65890 0.66763 0.67739 0.69411 0.71023 0.75511 0.76072 0.77318 0.78105 0.80505 0.81526 0.82425 0.83569 0.84392 0.86292 0.87522 0.88736 0.90496 0.90920 0.92783 0.94685 0.95658 0.96335 0.96786 0.98895 1.00435 1.01020 1.02854 1.04098 1.04910 1.05374 1.06729 1.07386 1.07835 1.08705 1.10531 1.10847 1.11458 1.13272 1.13708 1.14268 1.15376 1.16842 1.17855 1.18199 1.19019 1.20315 1.22720 1.25112 1.26951 1.28414 1.29652 1.31253 1.36314 1.40701 1.44131 1.53383 1.73978 1.74778 1.79169 1.83337 22.27099 22.44289 22.46997 22.49865 22.52361 22.53824 22.54909 22.58105 22.61374 22.62645 22.63573 22.64777 22.66455 22.69879 22.74662 22.75079 22.76041 22.80827 31.52066 41.51817 41.55816 41.58750 41.59643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.305988 -0.262658 -0.280298 -0.282623 -0.191713 0.248761 0.291802 0.063401 0.313664 -0.042098 -0.241141 -0.309375 0.142916 0.063200 -0.583571 0.147905 0.148963 -0.726306 -0.695133 -0.655649 -0.354181 -0.180279 -0.521262 0.231614 0.313241 0.279289 0.209636 0.238226 0.227979 0.244660 0.218564 0.227040 0.272425 0.245371 0.248567 0.279975 0.264044 0.229111 0.214125 0.267795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.305988 -0.262658 -0.280298 -0.282623 -0.191713 0.248761 0.291802 0.063401 0.313664 -0.042098 -0.009526 0.003866 0.142916 0.063200 -0.304282 0.147905 0.148963 -0.050465 -0.004869 0.110713 -0.074206 0.083766 0.189769 0.00000 2.50057930e-01 1.36790539e+00 -8.21732874e-03 3.48411858e+02 -1.68500914e+00 2.43191252e+02 -2.64227671e+00 6.22936361e+00 1.14073818e+02 -10.4258 -7.5010 -0.0005 -0.0004 -0.0004 4.9852 37.1351 46.5317 60.8731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1321 46.5157 60.8659 67.8466 84.2099 115.2276 148.0879 153.7398 176.2326 177.7584 192.2560 195.5976 215.4986 231.9229 234.5772 255.2792 268.5904 285.6048 303.5354 319.9552 345.7054 346.3536 351.5515 376.7480 398.8692 437.8216 470.1527 480.2202 492.9389 519.3415 557.0737 565.7909 581.4061 623.0704 639.5516 649.1259 660.6696 669.8039 703.0123 717.9874 720.5726 761.0133 771.4699 801.1580 817.9498 850.6700 855.8598 865.7462 882.3697 910.4406 916.6821 944.1144 952.1126 969.7912 983.1064 995.1065 997.1951 1043.7230 1094.9473 1108.2648 1112.0007 1119.3084 1127.1096 1154.8064 1156.5950 1169.9973 1171.1841 1200.1993 1220.6612 1235.2692 1248.7017 1266.9629 1310.1527 1356.4183 1370.8115 1372.4167 1375.5333 1390.4434 1406.3325 1426.5101 1437.5910 1448.6179 1451.1536 1457.1555 1457.9708 1467.2851 1468.2898 1480.8620 1481.6843 1482.4912 1492.1261 1518.4085 1535.6635 1565.0494 1596.4366 1633.7856 1641.0076 2980.9579 2984.8673 2990.7695 2992.9876 3072.5869 3084.0197 3091.5238 3093.5938 3094.1343 3102.5783 3131.3525 3133.0524 3133.6620 3180.5299 3186.3986 3235.8542 3280.4809 4.8502 3.6909 4.4236 2.1230 3.3209 2.7064 1.9662 3.3801 2.7173 6.0599 1.0405 1.2482 4.4940 2.6025 1.2635 3.8439 3.6552 3.6776 4.3630 5.2077 4.1054 4.6244 4.1604 4.4241 4.2724 5.1405 6.1270 3.1260 6.0272 5.6576 5.8874 3.9918 6.3900 4.2435 5.4179 5.6140 6.7039 4.0373 1.7452 2.4110 4.9087 3.2778 3.9610 4.1850 5.0763 2.2555 3.4574 3.7661 1.3563 6.0066 1.5262 1.8856 3.5111 2.8668 1.4938 1.3680 4.5329 3.5866 1.9481 2.1375 1.2899 1.2969 1.7638 1.5458 1.8522 2.8687 2.0825 2.9647 2.1283 2.5222 2.1405 2.1848 4.4183 3.8496 1.3266 3.7935 3.3537 1.2950 4.3892 1.8265 1.6951 1.3175 1.0572 1.0776 1.0985 3.0805 1.1085 1.0543 1.0460 1.0577 1.3184 6.4483 9.6487 7.7948 7.5320 8.1715 8.0695 1.0346 1.0347 1.0360 1.0353 1.1026 1.0997 1.0971 1.0993 1.1008 1.1007 1.0898 1.0988 1.1052 1.0961 1.0907 1.0932 1.1074 0.0039 0.0047 0.0097 0.0058 0.0139 0.0212 0.0254 0.0471 0.0497 0.1128 0.0227 0.0281 0.1230 0.0825 0.0410 0.1476 0.1554 0.1767 0.2368 0.3141 0.2891 0.3268 0.3029 0.3700 0.4005 0.5806 0.7980 0.4247 0.8629 0.8991 1.0765 0.7529 1.2727 0.9706 1.3057 1.3937 1.7240 1.0672 0.5082 0.7323 1.5017 1.1184 1.3890 1.5827 2.0010 0.9617 1.4921 1.6631 0.6222 2.9335 0.7556 0.9902 1.8753 1.5885 0.8506 0.7981 2.6558 2.3020 1.3761 1.5469 0.9398 0.9573 1.3201 1.2146 1.4598 2.3137 1.6830 2.5161 1.8684 2.2675 1.9665 2.0663 4.4683 4.1731 1.4688 4.2098 3.7386 1.4751 5.1146 2.1899 2.0640 1.6290 1.3117 1.3481 1.3758 3.9075 1.4080 1.3623 1.3530 1.3696 1.7295 8.7594 13.4064 11.2490 11.3101 12.8511 12.8031 5.4166 5.4312 5.4596 5.4644 6.1331 6.1628 6.1777 6.1989 6.2091 6.2426 6.2958 6.3547 6.3942 6.5326 6.5244 6.7445 7.0214 3.1699 0.5008 3.2215 5.5042 1.6806 0.8536 1.3017 3.5357 2.2990 4.4802 0.0769 1.5821 2.0984 2.3429 0.4639 1.0409 6.0506 7.9000 8.4557 2.8635 1.1739 6.0356 2.0308 4.5027 1.8243 2.2989 10.1483 1.1891 0.5539 0.5372 9.4951 5.5466 1.2270 1.1356 4.2742 3.7701 12.3276 29.4120 59.1148 19.2413 0.2656 7.6697 41.3915 8.7556 4.3433 40.6242 8.3028 52.8812 9.1290 15.3137 1.5428 6.9310 18.2765 9.7225 7.0381 1.6786 7.2367 49.5125 122.9122 29.6762 8.9828 0.5822 137.8988 26.9040 10.9839 28.6070 32.5658 24.2167 118.4387 9.8226 35.1906 50.6354 117.9103 19.2372 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