Gaussian 09 GINC-KIMIK2032 CBGUSER 000186917 EM64L-G09RevD.01 13-Oct-2017 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 332.2465999999998 0 1 AuxInfo=1/0/N:15,16,24,23,20,21,17,18,11,10,9,22,14,13,12,19,8,7,6,2,4,5,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,19.1,20.1,22.1,23.1,24.3/rA:46S3O1O1OO1O1NNCCCC3CC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s7;s1;s1;s2s7s10;s8s11;s7;s9;s9;s14;s14;s4s5s13;s17;s18;s6s8;s20s21;s22;s9;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s8;s17;s18;s20;s21;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31964.inp" -scrdir="/scratch/" chk=000186917.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 000186917 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 32 16 16 16 16 16 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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 R44 R45 R46 1 1 1 2 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 23 24 24 24 3 10 11 12 19 46 19 22 9 12 14 13 22 37 15 16 25 12 26 27 13 28 29 19 30 17 18 31 32 33 34 35 36 20 38 21 39 23 40 23 41 24 42 43 44 45 1.4803 1.8464 1.8369 1.2296 1.3792 0.9942 1.2033 1.2165 1.5096 1.3961 1.452 1.4712 1.4118 1.0278 1.5298 1.5297 1.124 1.492 1.1039 1.1105 1.5236 1.1082 1.1053 1.539 1.1367 1.4036 1.4039 1.0955 1.0949 1.1012 1.0954 1.0952 1.1011 1.3972 1.0888 1.397 1.0891 1.3989 1.0903 1.3991 1.0905 1.4988 1.0895 1.1032 1.1011 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 3 3 10 19 9 9 12 13 13 22 7 7 7 15 15 16 1 1 1 12 12 26 1 1 1 13 13 28 2 2 7 8 8 8 11 11 19 7 7 17 9 9 9 31 31 32 9 9 9 34 34 35 14 14 20 14 14 21 4 4 5 17 17 23 18 18 23 6 6 8 20 20 21 22 22 22 43 43 44 1 1 1 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 10 11 11 46 12 14 14 22 37 37 15 16 25 16 25 25 12 26 27 26 27 27 13 28 29 28 29 29 7 10 10 11 19 30 19 30 30 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 20 38 38 21 39 39 5 13 13 23 40 40 23 41 41 8 24 24 21 42 42 43 44 45 44 45 45 104.0112 105.3719 98.7292 112.4562 122.3263 116.1422 121.5257 120.7033 115.9711 120.3924 109.888 109.8281 106.6136 111.8906 109.2291 109.2455 107.2017 112.9266 107.4679 112.7795 112.8477 103.5864 107.8395 109.3203 111.9871 111.0212 110.9929 105.6994 120.8045 121.5112 117.6828 112.3691 107.4205 109.3438 109.173 111.3477 106.9656 119.3562 119.5706 121.0685 111.071 111.997 111.2859 107.7352 107.2128 107.3099 111.121 111.9383 111.2608 107.7326 107.2845 107.2779 119.0602 120.3931 120.5463 119.0645 120.4166 120.5184 119.94 110.9032 129.1523 120.3436 119.717 119.9393 120.3379 119.7135 119.9486 120.4959 125.4094 114.0725 120.1247 119.95 119.9253 112.0632 110.2115 111.7666 107.7316 107.6132 107.2403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 11 11 11 3 3 3 10 10 10 46 46 12 12 12 14 14 14 9 9 14 14 9 9 12 12 22 22 22 37 37 37 13 13 37 37 7 7 7 16 16 16 25 25 25 7 7 7 15 15 15 25 25 25 1 1 26 26 27 27 1 1 1 28 28 28 29 29 29 8 8 11 11 30 30 7 7 18 18 7 7 17 17 14 14 38 38 14 14 39 39 17 17 40 40 18 18 41 41 6 6 6 8 8 8 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 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 19 19 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 12 26 27 12 26 27 13 28 29 13 28 29 5 13 15 16 25 15 16 25 2 10 2 10 17 18 17 18 11 19 30 11 19 30 6 24 6 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 7 2 7 2 7 8 19 30 8 19 30 8 19 30 4 5 4 5 4 5 20 38 20 38 21 39 21 39 23 40 23 40 23 41 23 41 21 42 21 42 20 42 20 42 43 44 45 43 44 45 165.067 -70.1115 43.4973 -86.5886 38.2329 151.8417 -119.3138 1.4934 118.2875 133.4538 -105.739 11.0551 -2.7678 177.9375 61.5173 -61.9809 179.7744 -119.3433 117.1585 -1.0862 -0.4035 -179.9726 -179.4971 0.9337 85.5097 -93.7191 -95.3435 85.4277 119.5563 -120.3544 -4.6153 -41.1359 78.9534 -165.3074 9.8387 -171.7828 169.6808 -11.9407 177.9042 57.3922 -62.7255 -59.813 179.675 59.5573 61.2761 -59.2359 -179.3536 -178.3387 -57.8356 62.184 59.3443 179.8474 -60.133 -61.7353 58.7678 178.7873 8.7633 -171.6708 -116.1472 63.4187 126.8898 -53.5443 -55.2523 -174.3206 67.8013 -174.9889 65.9428 -51.9353 67.7561 -51.3122 -169.1903 -65.432 115.3561 56.6676 -122.5443 177.2661 -1.9458 -179.3893 0.3908 -0.1724 179.6078 179.4623 -0.3142 0.247 -179.5295 -0.0314 -179.9889 -179.8113 0.2313 -0.1184 179.8758 179.6578 -0.3479 0.1576 -179.8396 -179.885 0.1177 -0.0814 179.9158 179.9243 -0.0784 -131.704 -11.7434 107.4052 50.0104 169.9709 -70.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 15882 LenP2D= 48434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00146 0.00324 0.00357 0.00372 0.00425 0.00529 0.00665 0.00783 0.00921 0.01102 0.01265 0.01788 0.01836 0.02016 0.02046 0.02086 0.02091 0.02102 0.02103 0.02113 0.02116 0.02119 0.02505 0.02538 0.03512 0.03717 0.03918 0.04299 0.04741 0.04900 0.04997 0.05180 0.05333 0.05496 0.05546 0.05660 0.05755 0.05767 0.06013 0.06133 0.06525 0.07157 0.07686 0.07934 0.08767 0.09392 0.12115 0.12535 0.13970 0.15173 0.15823 0.15961 0.15983 0.15998 0.15999 0.16000 0.16001 0.16001 0.16007 0.16017 0.16034 0.16054 0.16093 0.16467 0.16481 0.17110 0.18173 0.18515 0.19675 0.20899 0.21327 0.21980 0.22008 0.22478 0.23253 0.23772 0.23875 0.24665 0.24958 0.25106 0.25209 0.25262 0.25570 0.26896 0.28137 0.28745 0.29545 0.29608 0.30137 0.30918 0.31592 0.32049 0.32162 0.32638 0.32785 0.33145 0.33213 0.33255 0.33348 0.33534 0.33654 0.33814 0.33861 0.34210 0.34217 0.34249 0.34298 0.34760 0.34791 0.34874 0.34916 0.34953 0.35551 0.36353 0.38572 0.41483 0.41692 0.43528 0.43793 0.45225 0.45457 0.45739 0.46016 0.46990 0.48230 0.48893 0.54579 0.85054 0.88149 0.99521 1.07681 RFO step: Lambda=-5.95767354D-08. 1 2 3 0.00133274 0.00000107 0.00000000 0.00000052 0.00000002 0.00000002 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 R44 R45 R46 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 A76 A77 A78 A79 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 3.15000 3.77516 3.71503 2.42748 2.63801 1.88062 2.35707 2.40429 2.86574 2.61680 2.74121 2.75737 2.60958 1.95315 2.92081 2.91737 2.08935 2.85719 2.08009 2.07555 2.90185 2.08160 2.08047 2.91876 2.09441 2.67769 2.67759 2.08845 2.08809 2.08112 2.08809 2.08788 2.08044 2.66924 2.07071 2.66748 2.07027 2.67175 2.06956 2.67374 2.06957 2.87800 2.06921 2.08490 2.08556 2.08631 1.77922 1.79727 1.71864 1.89998 2.10735 2.04011 2.13149 2.08442 2.06989 2.12824 1.94074 1.95403 1.81422 1.97271 1.88416 1.88893 1.92049 1.80669 1.77981 1.96954 2.03394 1.92981 1.93380 1.77286 1.87586 1.97031 1.94515 1.95648 2.12654 2.08117 2.07338 1.92309 1.98447 1.92734 1.88739 1.92892 1.80956 2.09994 2.08872 2.09400 1.90863 1.93602 1.93453 1.88505 1.89686 1.90166 1.90509 1.94191 1.93964 1.88722 1.89285 1.89577 2.09232 2.08728 2.10352 2.09165 2.08943 2.10193 2.14992 1.96124 2.16964 2.09856 2.08794 2.09665 2.09962 2.08793 2.09555 2.11528 2.14439 2.02350 2.09011 2.09671 2.09637 1.97072 1.90605 1.90234 1.90931 1.90112 1.87170 2.96286 -1.21119 0.79348 -1.48284 0.62629 2.63096 -2.24982 -0.15249 1.90432 2.21092 -1.97494 0.08187 -0.09754 3.11546 1.16664 -1.05861 -3.09351 -1.87829 2.17965 0.14475 -0.06836 3.00310 2.97142 -0.24031 2.00837 -1.09863 -1.03512 2.14107 3.11566 -1.04560 0.97983 -0.06357 2.05836 -2.19940 0.00362 3.13902 -3.09903 0.03637 3.03141 0.95415 -1.16082 -1.03671 -3.11398 1.05424 1.05193 -1.02534 -3.14031 -3.03038 -0.94907 1.16593 1.04479 3.12611 -1.04208 -1.04111 1.04021 -3.12798 0.88390 -2.18942 -1.12431 2.08556 2.89807 -0.17525 -1.22862 2.87590 0.90628 3.07943 0.90077 -1.06885 0.85935 -1.31931 2.99425 -0.56982 2.64413 1.57186 -1.49738 -2.66326 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-0.00004 0.00001 -0.00004 0.00000 -0.00227 -0.00247 -0.00244 -0.00249 -0.00269 -0.00266 0.00012 0.00013 0.00000 -0.00007 0.00025 0.00001 -0.00011 0.00003 -0.00001 0.00009 -0.00009 -0.00001 0.00006 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00010 0.00001 0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00014 -0.00001 -0.00001 -0.00009 -0.00006 0.00004 0.00004 0.00005 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00002 -0.00006 0.00002 0.00017 -0.00007 -0.00020 0.00012 0.00005 -0.00010 0.00011 0.00007 -0.00011 -0.00002 0.00010 -0.00015 -0.00004 0.00005 0.00001 -0.00009 0.00002 0.00002 0.00017 -0.00012 0.00002 0.00005 0.00001 -0.00006 -0.00007 -0.00001 0.00002 0.00001 0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00016 0.00013 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00002 0.00001 -0.00013 -0.00003 0.00011 -0.00013 0.00018 0.00001 -0.00025 -0.00006 -0.00027 -0.00028 -0.00010 -0.00031 -0.00028 -0.00022 -0.00040 -0.00014 -0.00007 -0.00026 -0.00056 -0.00005 0.00031 0.00029 0.00027 0.00010 0.00008 0.00006 -0.00034 -0.00014 -0.00012 0.00008 0.00049 0.00067 0.00028 0.00046 0.00031 0.00047 0.00052 0.00005 0.00022 0.00026 0.00032 0.00068 0.00057 0.00094 -0.00032 -0.00028 -0.00028 -0.00029 -0.00025 -0.00025 -0.00031 -0.00028 -0.00027 -0.00045 -0.00045 -0.00042 -0.00052 -0.00051 -0.00048 -0.00044 -0.00044 -0.00041 -0.00070 -0.00089 -0.00078 -0.00097 -0.00080 -0.00099 0.00083 0.00075 0.00070 0.00068 0.00061 0.00056 0.00083 0.00075 0.00070 -0.00126 -0.00074 -0.00124 -0.00072 -0.00130 -0.00078 0.00004 0.00001 -0.00014 -0.00016 -0.00006 -0.00005 0.00012 0.00013 0.00006 0.00004 0.00009 0.00007 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 -0.00003 0.00006 0.00000 -0.00005 0.00001 -0.00006 0.00000 -0.00205 -0.00232 -0.00227 -0.00242 -0.00269 -0.00264 3.15013 3.77528 3.71503 2.42741 2.63826 1.88063 2.35696 2.40432 2.86573 2.61689 2.74111 2.75736 2.60964 1.95312 2.92084 2.91740 2.08935 2.85720 2.08010 2.07555 2.90175 2.08161 2.08050 2.91874 2.09443 2.67773 2.67762 2.08843 2.08810 2.08111 2.08810 2.08788 2.08046 2.66923 2.07072 2.66748 2.07028 2.67176 2.06957 2.67375 2.06957 2.87801 2.06921 2.08490 2.08560 2.08626 1.77908 1.79726 1.71863 1.89990 2.10729 2.04016 2.13153 2.08448 2.06987 2.12819 1.94080 1.95403 1.81421 1.97269 1.88410 1.88895 1.92067 1.80662 1.77961 1.96966 2.03399 1.92971 1.93391 1.77292 1.87575 1.97029 1.94525 1.95633 2.12650 2.08121 2.07339 1.92300 1.98449 1.92736 1.88756 1.92879 1.80957 2.09999 2.08873 2.09394 1.90856 1.93601 1.93455 1.88506 1.89693 1.90165 1.90511 1.94191 1.93963 1.88722 1.89281 1.89580 2.09237 2.08727 2.10349 2.09168 2.08943 2.10190 2.14991 1.96109 2.16976 2.09856 2.08792 2.09667 2.09964 2.08792 2.09555 2.11526 2.14446 2.02345 2.09008 2.09673 2.09637 1.97059 1.90602 1.90246 1.90918 1.90129 1.87171 2.96262 -1.21126 0.79320 -1.48312 0.62619 2.63065 -2.25011 -0.15271 1.90391 2.21078 -1.97501 0.08162 -0.09809 3.11541 1.16695 -1.05831 -3.09324 -1.87818 2.17973 0.14481 -0.06870 3.00296 2.97130 -0.24023 2.00886 -1.09796 -1.03483 2.14153 3.11596 -1.04513 0.98034 -0.06351 2.05858 -2.19913 0.00394 3.13970 -3.09846 0.03730 3.03110 0.95387 -1.16110 -1.03700 -3.11422 1.05399 1.05162 -1.02561 -3.14058 -3.03084 -0.94952 1.16551 1.04427 3.12560 -1.04256 -1.04155 1.03977 -3.12839 0.88320 -2.19030 -1.12509 2.08458 2.89727 -0.17624 -1.22780 2.87665 0.90698 3.08012 0.90138 -1.06829 0.86018 -1.31856 2.99495 -0.57108 2.64340 1.57062 -1.49810 -2.66456 0.54991 -3.12193 0.00773 -0.01521 3.11445 3.11291 -0.04873 0.00597 3.12751 0.01390 -3.13715 -3.11565 0.01650 0.00464 3.13281 -3.11676 0.01141 -0.00333 3.13819 -3.13542 0.00610 -0.00597 3.13569 -3.13409 0.00758 -3.10086 -0.97284 1.06688 0.04667 2.17469 -2.06878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.005390 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160716e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 23 24 24 24 3 10 11 12 19 46 19 22 9 12 14 13 22 37 15 16 25 12 26 27 13 28 29 19 30 17 18 31 32 33 34 35 36 20 38 21 39 23 40 23 41 24 42 43 44 45 1.6669 1.9977 1.9659 1.2846 1.396 0.9952 1.2473 1.2723 1.5165 1.3847 1.4506 1.4591 1.3809 1.0336 1.5456 1.5438 1.1056 1.512 1.1007 1.0983 1.5356 1.1015 1.1009 1.5445 1.1083 1.417 1.4169 1.1052 1.105 1.1013 1.105 1.1049 1.1009 1.4125 1.0958 1.4116 1.0955 1.4138 1.0952 1.4149 1.0952 1.523 1.095 1.1033 1.1036 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 A76 A77 A78 A79 3 3 10 19 9 9 12 13 13 22 7 7 7 15 15 16 1 1 1 12 12 26 1 1 1 13 13 28 2 2 7 8 8 8 11 11 19 7 7 17 9 9 9 31 31 32 9 9 9 34 34 35 14 14 20 14 14 21 4 4 5 17 17 23 18 18 23 6 6 8 20 20 21 22 22 22 43 43 44 1 1 1 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 10 11 11 46 12 14 14 22 37 37 15 16 25 16 25 25 12 26 27 26 27 27 13 28 29 28 29 29 7 10 10 11 19 30 19 30 30 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 20 38 38 21 39 39 5 13 13 23 40 40 23 41 41 8 24 24 21 42 42 43 44 45 44 45 45 101.9418 102.9759 98.4708 108.861 120.7423 116.89 122.1253 119.4287 118.5957 121.939 111.1962 111.9575 103.9469 113.0279 107.9546 108.2275 110.0362 103.516 101.9758 112.8464 116.5361 110.57 110.7987 101.5771 107.4791 112.8906 111.4487 112.0981 121.8419 119.2421 118.7958 110.1852 113.7017 110.4284 108.1394 110.5188 103.68 120.3178 119.675 119.9775 109.3565 110.9257 110.8407 108.0054 108.6823 108.9573 109.1535 111.2635 111.1329 108.1299 108.4522 108.6198 119.8812 119.5923 120.5229 119.8429 119.7156 120.4315 123.1812 112.3709 124.311 120.2387 119.6299 120.1292 120.2994 119.6297 120.0664 121.1968 122.8643 115.9379 119.7544 120.1326 120.113 112.9139 109.2089 108.9961 109.3954 108.9261 107.2404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 3 3 3 11 11 11 3 3 3 10 10 10 46 46 12 12 12 14 14 14 9 9 14 14 9 9 12 12 22 22 22 37 37 37 13 13 37 37 7 7 7 16 16 16 25 25 25 7 7 7 15 15 15 25 25 25 1 1 26 26 27 27 1 1 1 28 28 28 29 29 29 8 8 11 11 30 30 7 7 18 18 7 7 17 17 14 14 38 38 14 14 39 39 17 17 40 40 18 18 41 41 6 6 6 8 8 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 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 19 19 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 12 26 27 12 26 27 13 28 29 13 28 29 5 13 15 16 25 15 16 25 2 10 2 10 17 18 17 18 11 19 30 11 19 30 6 24 6 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 7 2 7 2 7 8 19 30 8 19 30 8 19 30 4 5 4 5 4 5 20 38 20 38 21 39 21 39 23 40 23 40 23 41 23 41 21 42 21 42 20 42 20 42 43 44 45 43 44 169.7595 -69.3962 45.4628 -84.9604 35.8839 150.7429 -128.9053 -8.7371 109.1093 126.6763 -113.1555 4.6909 -5.5885 178.5029 66.8437 -60.6536 -177.2449 -107.6179 124.8848 8.2935 -3.9168 172.0648 170.2496 -13.7688 115.0712 -62.9469 -59.3078 122.6741 178.514 -59.9085 56.14 -3.6423 117.9352 -126.0163 0.2076 179.8526 -177.5614 2.0836 173.6872 54.6689 -66.5102 -59.3993 -178.4176 60.4033 60.271 -58.7474 -179.9265 -173.6282 -54.3775 66.8028 59.862 179.1128 -59.707 -59.6512 59.5995 -179.2203 50.6437 -125.4443 -64.4182 119.4938 166.0469 -10.041 -70.3949 164.7769 51.9258 176.4386 51.6104 -61.2406 49.2374 -75.5908 171.5581 -32.6482 151.4976 90.0608 -85.7935 -152.5936 31.5521 -178.8756 0.4421 -0.8635 178.4542 178.3602 -2.7895 0.3353 179.1856 0.7928 -179.7473 -178.5185 0.9414 0.2668 179.4975 -178.5751 0.6556 -0.1927 179.8069 -179.6498 0.3497 -0.3392 179.6613 -179.5665 0.434 -177.5488 -55.6065 61.2575 2.8128 124.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 332.2465999999998 AuxInfo=1/0/N:15,16,24,23,20,21,17,18,11,10,9,22,14,13,12,19,8,7,6,2,4,5,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,19.1,20.1,22.1,23.1,24.3/rA:46S3O1O1OO1O1NNCCCC3CC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s7;s1;s1;s2s7s10;s8s11;s7;s9;s9;s14;s14;s4s5s13;s17;s18;s6s8;s20s21;s22;s9;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s8;s17;s18;s20;s21;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782283 0.000000 1.480280 4.198461 0.000000 4.505729 4.408275 5.492718 0.000000 5.093980 5.798272 5.754382 2.237610 0.000000 3.909262 4.390450 4.779389 4.784641 4.254040 0.000000 4.021473 2.284564 5.051431 5.847679 7.572644 6.620935 0.000000 3.033014 2.786472 4.317412 2.869702 3.386218 2.283930 4.965820 0.000000 5.221620 2.841563 6.394472 6.394635 8.229751 7.130432 1.509644 5.473622 0.000000 1.846374 2.378137 2.631308 4.975632 6.204598 5.419936 2.471920 4.024299 3.890159 0.000000 1.836877 3.295315 2.647059 2.846377 3.495994 3.951309 4.676082 2.488356 5.747217 2.795111 0.000000 2.695251 1.229600 3.879560 4.891187 6.391041 5.321805 1.396099 3.722848 2.546010 1.491959 3.406754 0.000000 2.722182 3.597856 3.665573 2.405313 2.480967 2.795773 5.486413 1.471190 6.281796 3.968787 1.523612 4.174782 0.000000 4.659875 3.608029 5.349317 6.757670 8.491854 7.786671 1.452009 6.160981 2.513755 2.849756 5.375913 2.485425 6.446155 0.000000 5.575058 3.007025 6.885089 5.571369 7.551916 6.995401 2.488075 5.095362 1.529782 4.462629 5.628528 3.090633 5.952883 3.568484 0.000000 5.461682 3.019971 6.658888 7.075212 8.671457 6.808268 2.487132 5.556514 1.529747 4.464078 6.269897 3.093328 6.584762 3.549943 2.534830 0.000000 5.363484 4.469111 5.965883 6.762348 8.637147 8.596802 2.465080 6.757106 3.308025 3.543141 5.697909 3.379554 6.866818 1.403588 3.931399 4.630509 0.000000 5.099648 4.411863 5.540608 7.909233 9.474939 8.331868 2.468024 6.996258 3.382026 3.410074 6.172836 3.307564 7.274996 1.403881 4.704085 3.970240 2.444323 0.000000 4.116625 4.630316 4.958438 1.379220 1.203330 3.820372 6.370296 2.426669 7.039746 5.085303 2.496039 5.201524 1.539026 7.307807 6.409480 7.513936 7.490349 8.305383 0.000000 6.330581 5.778572 6.676272 7.924192 9.740609 9.800350 3.740517 8.026810 4.547843 4.520607 6.726590 4.626589 8.011689 2.414025 5.255610 5.782966 1.397242 2.806824 8.630462 0.000000 6.109363 5.734283 6.300928 8.914631 10.483871 9.569821 3.742313 8.226782 4.601848 4.416932 7.129116 4.574137 8.360447 2.414127 5.851764 5.273813 2.806946 1.397005 9.340155 2.424660 0.000000 3.586092 3.372497 4.758623 4.185530 4.230878 1.216515 5.650809 1.411822 6.036782 4.783268 3.581839 4.423131 2.505734 6.905428 5.817632 5.756628 7.701584 7.555636 3.531138 8.968417 8.843683 0.000000 6.659571 6.312274 6.828166 8.922855 10.605901 10.241055 4.237734 8.684648 5.079920 4.889805 7.375764 5.114223 8.690980 2.785766 6.083381 6.053690 2.425693 2.425628 9.487347 1.398879 1.399121 9.480188 0.000000 4.446856 3.318727 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7.360460 8.456536 6.435064 2.536506 4.898376 1.543805 4.453833 5.982203 3.105674 6.012710 3.661177 2.576648 0.000000 5.075783 4.297944 5.541033 8.489886 9.311544 9.177749 2.487402 6.919883 3.586083 3.182515 6.119080 3.135298 7.226062 1.416975 4.122202 4.903177 0.000000 5.184979 4.709245 5.785369 9.260428 9.868358 9.085606 2.479313 7.082389 3.143917 3.892005 6.729297 3.576701 7.544224 1.416920 4.405089 3.943143 2.453947 0.000000 4.255136 4.836507 5.072393 1.395973 1.247306 2.934473 6.968684 2.515264 7.629233 5.379477 2.494088 5.624586 1.544542 8.024149 7.743009 7.340201 8.394297 8.959173 0.000000 6.062797 5.682388 6.223004 9.765356 10.444025 10.478347 3.778067 8.229158 4.776272 4.294362 7.237620 4.478596 8.431796 2.448929 5.361032 6.065306 1.412499 2.828726 9.600910 0.000000 6.160313 5.999093 6.449037 10.443188 10.947034 10.400717 3.771473 8.368492 4.450521 4.846370 7.763841 4.798204 8.709487 2.447603 5.575472 5.318652 2.827366 1.411569 10.101288 2.446699 0.000000 4.544070 3.846374 6.005729 3.151858 4.058318 1.272296 5.936653 1.380931 6.038554 5.427455 3.755705 4.924548 2.452779 7.265413 6.214510 5.263401 8.058242 8.003884 3.057846 9.390121 9.345636 0.000000 6.550260 6.410639 6.649897 10.673746 11.212888 11.039046 4.280830 8.880583 5.130456 5.016000 7.991324 5.166677 9.109787 2.830510 5.984919 6.241749 2.450611 2.451462 10.394338 1.413830 1.414881 9.972945 0.000000 5.424063 3.885702 7.020160 4.257888 5.528161 2.457876 5.784586 2.462970 5.501298 5.921475 4.903546 5.043599 3.822509 7.202493 5.533080 4.575035 8.097168 7.895367 4.467255 9.464369 9.293063 1.522974 10.002655 0.000000 5.895318 3.898492 7.064273 8.642941 9.789148 8.301927 2.080960 6.447855 1.105637 4.567368 6.924305 3.365013 7.369332 2.454922 2.159856 2.161843 3.521038 2.685930 8.678722 4.469733 3.841958 7.084924 4.603112 6.513585 0.000000 2.496077 2.809293 3.055507 5.401346 5.960219 6.606254 3.241412 4.348486 4.600510 1.100737 2.833558 2.188605 4.176873 3.586886 4.976720 5.287682 3.464863 4.726803 5.155549 4.528114 5.554810 5.701233 5.474075 6.295626 5.300493 0.000000 2.471402 3.358197 2.822022 6.774165 7.065255 7.287324 2.686446 5.120582 4.185371 1.098335 3.860962 2.230736 5.052220 2.537221 5.060623 4.822663 2.750898 3.291129 6.314538 3.602224 4.034501 6.370671 4.167114 6.844109 4.613727 1.807627 0.000000 2.438722 4.351823 2.626407 3.602011 3.018440 4.935764 5.835156 3.430502 6.948495 3.591986 1.101537 4.506698 2.210732 6.488417 7.350998 7.003911 6.654818 7.369401 2.704047 7.645214 8.278919 4.632653 8.404620 5.893223 7.836555 3.261247 4.272412 0.000000 2.525276 2.840050 3.462889 3.118360 3.780487 4.703717 4.598989 2.656069 5.574299 2.753837 1.100938 3.220094 2.192374 5.456602 5.730209 5.783717 5.612594 6.546384 2.882284 6.792823 7.584276 3.996890 7.694585 4.930089 6.534940 2.316361 3.744415 1.826988 0.000000 2.996290 4.389698 3.919096 3.280310 2.574689 2.713811 6.168259 2.118101 6.870002 4.641947 2.186207 4.947048 1.108313 7.149514 7.388251 6.359216 7.772450 7.814759 2.103251 8.911106 8.953018 2.739771 9.453068 4.170288 7.825902 4.824639 5.396727 2.574508 3.105632 0.000000 6.916698 3.997405 8.323406 8.098698 9.737958 7.960374 3.474138 6.311668 2.177764 5.636513 7.310531 4.172978 7.489221 4.377032 1.105158 2.815488 5.043315 5.061673 8.515865 6.183185 6.191524 6.701693 6.686867 5.797421 2.486095 6.071345 6.094950 8.330385 6.704109 8.156692 0.000000 6.318300 3.602554 7.517465 7.837343 9.405567 8.296980 2.751280 6.309528 2.197699 4.677523 6.707879 3.433188 7.232662 3.370926 1.104971 3.533884 3.614311 4.388385 8.227842 4.765488 5.368588 7.029937 5.532787 6.465750 2.499704 4.920667 5.062947 7.612021 5.967826 7.992177 1.788092 0.000000 5.592411 2.474000 7.031836 6.387622 8.063874 6.633609 2.842044 4.804316 2.193841 4.378601 5.689210 2.948959 5.904060 4.055514 1.101279 2.844621 4.595827 5.089382 6.840953 5.937695 6.322371 5.366310 6.687287 4.718330 3.085627 4.652138 5.074269 6.702783 5.004172 6.681792 1.792737 1.795666 0.000000 6.205022 3.976437 7.683361 8.078149 9.292876 6.977498 3.478994 5.668315 2.173402 5.535206 6.980139 4.143587 6.890117 4.493522 2.815473 1.104970 5.701415 4.654543 8.153434 6.803453 5.951795 5.828537 6.913357 4.889898 2.481324 6.331737 5.895117 8.025794 6.753891 7.232763 2.602532 3.816722 3.190755 0.000000 4.909483 3.549353 6.259593 7.778190 8.592389 6.619005 2.767524 5.158404 2.200273 4.464244 6.069873 3.367001 6.128491 3.633404 3.537004 1.104857 5.006461 3.572752 7.562429 6.035986 4.914481 5.544530 6.002244 5.024657 2.512812 5.437716 4.648626 7.023768 6.044865 6.300320 3.822911 4.377234 3.858950 1.789258 0.000000 4.669080 2.443065 6.252978 6.357443 7.506180 5.372841 2.860728 3.892944 2.195654 4.256911 5.252283 2.917167 5.102548 4.198641 2.843066 1.100923 5.340567 4.689126 6.371281 6.611618 6.097343 4.184373 6.935157 3.494797 3.089052 5.006766 4.841231 6.317144 5.077554 5.485109 3.181831 3.860169 2.668239 1.789709 1.791501 0.000000 3.126448 1.834883 4.707089 3.295312 4.444443 3.248420 4.060198 1.033561 4.442710 3.453875 2.541445 2.908435 2.154291 5.350177 4.631333 4.115674 6.009696 6.264275 3.264232 7.354177 7.564855 2.117858 8.043813 2.640483 5.515443 3.695688 4.469541 3.630151 2.409216 2.913659 5.365706 5.282098 3.819662 4.928475 4.487584 3.156184 0.000000 5.045608 3.994404 5.565660 7.881049 8.850434 8.903466 2.706963 6.604883 3.788358 3.052534 5.745648 3.001941 6.888214 2.177625 3.959126 5.154756 1.095775 3.443896 7.914606 2.183588 3.922945 7.780877 3.446167 7.856288 3.955847 3.013894 2.928777 6.273595 5.079951 7.561572 4.952511 3.332531 4.239748 5.958158 5.442711 5.418418 5.677473 0.000000 5.211565 4.740344 5.957517 9.278267 9.839812 8.721398 2.696406 6.890108 3.032522 4.247566 6.826632 3.768033 7.448652 2.178714 4.486859 3.409312 3.444622 1.095539 8.926007 3.924113 2.181580 7.670576 3.446132 7.480718 2.573749 5.216295 3.765211 7.532139 6.758860 7.615858 5.011693 4.719899 5.156448 4.058014 2.807627 4.223838 6.135469 4.345201 0.000000 6.698768 6.361743 6.713189 10.165381 10.857069 11.162625 4.658153 8.875939 5.664539 4.899398 7.707925 5.210308 8.992137 3.439450 6.050645 7.019952 2.173505 3.923885 10.052612 1.095166 3.440799 10.088016 2.180074 10.216139 5.403059 4.906707 4.254723 8.021145 7.189467 9.528274 6.882092 5.319957 6.567245 7.751275 7.062237 7.509295 8.005918 2.510530 5.019266 0.000000 6.848652 6.858448 7.073457 11.296362 11.699111 11.029983 4.649593 9.101761 5.175758 5.737658 8.564515 5.692238 9.446260 3.438335 6.391021 5.849034 3.922521 2.172669 10.884724 3.440207 1.095168 10.012289 2.180350 9.932574 4.469389 6.512854 4.890006 9.063993 8.475898 9.592401 6.902122 6.263774 7.180935 6.390564 5.298118 6.693225 8.345564 5.018103 2.507946 4.347783 0.000000 7.467049 7.490980 7.401034 11.674553 12.141064 12.083333 5.375798 9.927778 6.191655 5.993310 8.931235 6.239536 10.097045 3.925486 7.015405 7.290221 3.442687 3.443026 11.366644 2.179957 2.180694 11.036144 1.094980 11.089662 5.600280 6.392611 5.086762 9.270659 8.652892 10.412581 7.675913 6.509566 7.743887 7.923388 7.010953 8.011342 9.107479 4.351718 4.350724 2.513240 2.512934 0.000000 5.126413 3.058851 6.779368 4.584392 6.016107 3.366003 4.837650 2.567076 4.456525 5.278863 4.798972 4.216103 4.025722 6.277460 4.432083 3.623728 7.170999 7.009110 4.857757 8.547331 8.411818 2.201157 9.099201 1.103280 5.477975 5.690703 6.185387 5.866422 4.658107 4.515607 4.706318 5.377726 3.638717 3.954486 4.215960 2.545113 2.291479 6.937542 6.638435 9.304410 9.082951 10.191934 0.000000 5.873269 4.580329 7.450044 5.178779 6.163630 2.758313 6.214698 3.210058 5.821015 6.506560 5.608417 5.616956 4.474224 7.595801 6.029983 4.654849 8.622732 8.112871 5.210357 9.948902 9.511971 2.154871 10.350353 1.103633 6.742885 7.015293 7.334140 6.571683 5.774202 4.579534 6.184222 7.039747 5.353371 4.846108 4.949662 3.661943 3.450518 8.503340 7.559908 10.773687 10.047833 11.425484 1.801093 0.000000 6.333742 4.601589 7.905010 4.267979 5.793077 2.788896 6.579912 3.169576 6.210922 6.741662 5.567748 5.834663 4.440778 8.020530 5.998553 5.375308 8.833390 8.792785 4.756503 10.226568 10.191328 2.152425 10.843576 1.104026 7.230046 6.995652 7.717416 6.517152 5.484755 4.882111 6.168601 6.893516 5.100755 5.566933 5.945992 4.317199 3.371552 8.497486 8.421930 10.926123 10.867876 11.936416 1.796175 1.777393 0.000000 5.931143 5.743473 6.774097 0.995183 2.404444 3.801112 8.010747 3.722594 8.511338 6.645341 4.037290 6.698239 3.306317 9.137920 8.275202 8.328549 9.369578 10.225844 1.958915 10.626318 11.389332 3.944073 11.574203 5.015649 9.601183 6.228048 7.666326 4.237937 3.951262 4.012042 8.961581 8.689594 7.248416 9.018067 8.763500 7.315972 4.284469 8.713183 10.264393 10.972736 12.254562 12.560225 5.427853 5.908409 4.872075 0.000000 0.3682407 0.1159397 0.0981283 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= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 15537 LenP2D= 47215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1504.28418664999 -1503.57644229569 0.707744354303 -1504.53002764684 -0.953585351148 -1504.77565361422 -0.245625967387 -1504.98901043665 -0.213356822428 -1505.00198956764 -0.012979130985 -1505.01307175005 -0.011082182412 -1505.01440468701 -0.001332936958 -1505.01460236742 -0.000197680411 -1505.01461613203 -0.000013764608 -1505.01469416753 -0.000078035504 -1505.01469330606 0.000000861469 -1505.01469474589 -0.000001439833 -1505.01469480506 -0.000000059161 -1505.01469488186 -0.000000076805 -1505.01469488450 -0.000000002639 -1505.01469488457 -0.000000000073 -1505.01469488456 0.000000000009 -1505.01469488458 -0.000000000022 -1505.01469488 19 1.500439166588e+03 -8.228560497774e+03 2.874817992385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23417214e+00 7.84639996e-01 -1.78447790e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 7 7 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 1 1 1 1 1 0.000092868 0.130769001 -0.040938648 0.046880685 0.042443105 -0.009476014 0.018565272 -0.150300568 0.093625983 -0.029171157 0.007803363 -0.011801284 0.069121856 -0.016485578 -0.011333762 0.055788190 -0.019005748 0.039709481 -0.005981314 -0.007150707 0.002349299 0.001771240 -0.000374267 0.000904122 -0.001224661 -0.002074950 0.000072302 -0.035293677 -0.009443756 -0.002423404 0.006108339 -0.009426965 -0.036830586 -0.063709502 -0.015778692 -0.003871896 0.020680189 0.004439108 -0.006047367 0.013054549 0.008314796 -0.001116353 0.006041813 0.002612233 -0.006495111 0.004672428 0.005401239 0.005560205 0.002336891 0.001512923 -0.003279326 0.002079102 0.003114952 0.002579543 -0.039591039 0.006514160 0.020109687 -0.004785308 -0.006507948 -0.009639046 -0.005727032 -0.001978087 0.011095536 -0.047255422 0.003846785 -0.042293173 -0.008213479 -0.007359818 0.001510002 -0.008053329 0.015281303 0.007852057 0.011282304 -0.002544421 0.001969320 0.005087376 -0.000684220 -0.002464130 0.006806850 0.002587100 0.000410233 -0.001652620 0.001163516 0.008321600 -0.000207804 0.005588575 0.002828891 -0.014265151 0.008512410 -0.010270811 -0.003678929 0.005656370 -0.000960214 -0.003536736 -0.004842135 -0.004095979 0.000015847 0.000112274 0.002051169 -0.003455307 0.005176819 -0.002987855 -0.004446197 -0.002158186 0.004939616 0.000666294 -0.000982056 -0.001636340 0.003210129 0.001278097 0.005422796 0.002795213 0.001316644 -0.003274491 0.002378541 0.002672092 0.002373059 -0.001268159 -0.002034351 -0.002671285 -0.001435085 -0.000590684 0.003007319 -0.002860564 -0.002602418 0.000487811 -0.000466347 -0.002554207 -0.001885380 0.002161840 -0.001865678 0.000202314 0.001369897 0.001040330 -0.004750466 0.003311106 -0.000411754 0.003160575 0.150300568 0.024373985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.08014223699 -1505.08017976912 -0.000037532128 -1505.08017792234 0.000001846782 -1505.08018007859 -0.000002156253 -1505.08018009268 -0.000000014088 -1505.08018012394 -0.000000031262 -1505.08018013346 -0.000000009518 -1505.08018013357 -0.000000000111 -1505.08018013354 0.000000000027 -1505.08018013358 -0.000000000041 -1505.08018013 10 1.498745854349e+03 -8.087997517148e+03 2.805522377049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.197594 -18.810541 -18.766693 -18.765521 -18.737593 -18.721711 -14.069720 -14.015309 -10.038413 -10.036493 -9.991397 -9.980629 -9.970137 -9.969566 -9.951938 -9.947356 -9.940565 -9.940112 -9.938567 -9.938390 -9.936407 -9.903456 -9.901745 -9.894389 -7.793738 -5.814095 -5.812759 -5.806604 -1.017390 -0.978251 -0.937891 -0.936010 -0.893525 -0.888547 -0.843797 -0.802942 -0.745524 -0.734824 -0.713614 -0.708409 -0.696017 -0.664958 -0.641388 -0.638577 -0.604985 -0.585287 -0.580493 -0.568566 -0.556917 -0.535790 -0.521293 -0.493651 -0.475626 -0.470491 -0.451544 -0.448094 -0.443018 -0.432509 -0.425875 -0.423337 -0.413964 -0.411928 -0.407601 -0.402883 -0.395829 -0.392575 -0.388469 -0.386126 -0.375761 -0.367148 -0.362008 -0.359041 -0.356038 -0.349504 -0.347244 -0.343948 -0.338079 -0.333413 -0.333075 -0.325602 -0.323295 -0.319723 -0.317670 -0.301309 -0.273851 -0.271005 -0.259535 -0.240903 -0.239908 -0.234346 -0.212202 -0.209285 -0.193550 -0.191536 -0.093731 -0.071944 -0.065799 -0.062179 -0.033247 -0.024441 -0.014591 -0.002094 0.038341 0.053944 0.061191 0.063344 0.070686 0.077172 0.089542 0.095980 0.103474 0.104415 0.107099 0.113934 0.115118 0.117929 0.118978 0.123382 0.130026 0.134472 0.141729 0.143765 0.146404 0.155264 0.159464 0.163525 0.167366 0.169144 0.173402 0.177115 0.181725 0.191925 0.194942 0.199045 0.201717 0.209429 0.223426 0.230068 0.233226 0.235718 0.244679 0.251353 0.257750 0.261992 0.265357 0.272598 0.273203 0.283169 0.286011 0.289224 0.295415 0.305137 0.308921 0.316831 0.319290 0.326679 0.332421 0.337035 0.344185 0.345119 0.351213 0.363285 0.364768 0.368241 0.374408 0.378402 0.381754 0.390986 0.398949 0.402225 0.405443 0.410402 0.416043 0.419089 0.428300 0.431306 0.440993 0.449600 0.452939 0.465304 0.470312 0.482991 0.483840 0.491854 0.511450 0.517938 0.541132 0.543974 0.549328 0.564110 0.584371 0.587694 0.590449 0.595802 0.606687 0.617256 0.619611 0.629153 0.634857 0.644650 0.669252 0.675613 0.685141 0.701810 0.715193 0.725349 0.739619 0.754846 0.761735 0.773811 0.797444 0.809341 0.819548 0.830154 0.844960 0.860546 0.869513 0.874468 0.876662 0.889299 0.898839 0.907019 0.933055 0.938600 0.947930 0.954743 0.967333 0.975198 0.982548 1.014331 1.017253 1.019218 1.036572 1.039122 1.049047 1.059724 1.063401 1.080949 1.085942 1.090734 1.101652 1.108017 1.117381 1.143363 1.150870 1.170416 1.183614 1.219487 1.234554 1.237648 1.246201 1.298347 1.316638 1.327371 1.346549 1.404812 1.462158 1.469801 1.498399 1.534226 1.624907 1.681485 1.736523 1.741329 5.075520 5.138833 5.183862 7.412238 22.274087 22.379694 22.400890 22.430614 22.493184 22.516792 22.531609 22.553794 22.594781 22.598921 22.616012 22.627143 22.627949 22.634880 22.650421 22.740653 31.520366 31.525967 41.433520 41.459921 41.539485 41.560241 41.568324 191.654679 121.096648 29.116061 29.117020 29.116888 29.121039 29.117774 22.045260 22.044370 15.957218 15.958173 15.958556 15.956359 15.957906 15.960508 15.954007 15.954675 15.954448 15.954573 15.955911 15.955851 15.956148 15.956062 15.956318 15.955067 18.399718 17.463501 17.466551 17.474819 2.507130 2.400106 2.730831 2.541530 2.059415 2.595067 2.106732 1.548904 1.590262 1.673874 1.695530 1.636569 1.732171 1.543270 1.841616 1.363777 1.640546 1.776550 1.777478 1.628916 1.708767 1.581413 1.327172 1.391153 1.421861 1.311405 1.389699 1.308058 1.372021 1.507310 1.240668 1.317472 1.288544 2.005391 1.374533 1.499275 1.504381 1.353359 1.648270 1.287654 1.522201 1.409385 1.304107 1.586742 1.239602 1.498614 1.377836 1.382672 1.429126 1.821896 1.847939 2.043471 1.527247 1.218843 2.017499 1.570966 2.406130 1.483265 1.152482 2.313682 2.320739 1.850569 2.156110 2.138538 2.358412 2.284745 2.061691 1.443465 1.681072 2.331958 2.247011 2.161064 2.186756 2.585648 1.581243 1.624275 1.390576 1.373062 1.260992 1.259419 1.326303 1.711832 1.145409 1.285084 1.414437 1.185190 1.551024 1.172168 1.377915 1.475957 1.268121 1.338091 1.624701 1.228179 1.173724 1.450243 1.658137 1.116417 1.827844 1.428722 1.255634 1.348399 1.219213 1.100072 1.253207 1.361501 1.241290 1.794360 1.911047 1.778189 1.455162 1.432892 1.593245 1.468457 1.623652 1.495321 1.612417 1.440878 1.597052 1.475675 1.971701 1.639838 1.804732 1.569055 1.270742 1.819333 1.695895 1.704794 1.637932 1.959310 1.861965 1.824295 1.656346 1.885505 1.744103 2.051657 2.055105 1.939478 2.061023 1.797125 2.210895 1.741763 1.935310 2.104005 2.390359 2.118543 2.640125 2.223742 2.138205 2.277788 2.323639 2.364338 2.724183 1.999121 2.178261 3.011007 2.426857 3.084335 1.991877 2.027950 1.998601 2.237830 2.161945 2.335330 2.848538 2.884817 2.364582 2.433997 1.806258 2.157317 2.078072 2.218126 2.513866 2.405599 2.793652 2.560145 2.609325 2.418079 2.574632 2.627206 2.615598 2.621044 2.790458 2.700686 2.766298 2.885850 2.680539 2.750281 2.834698 2.825127 2.856097 2.897339 2.874927 2.891029 2.866367 3.023769 2.969949 2.972737 2.957952 2.927049 2.948551 2.940942 2.956644 3.015895 2.873286 2.761213 3.075296 2.796913 2.828683 2.817028 2.744443 2.763335 2.652088 2.780697 2.861799 2.787595 2.635362 2.655113 2.704857 2.858582 2.824598 2.688679 2.683988 2.810114 2.897312 2.858428 2.951827 3.229784 3.206935 3.754684 4.179086 4.152288 4.839284 5.106243 5.226372 5.210331 13.863671 13.869213 13.829532 29.737273 57.407431 57.407863 57.406491 57.404130 57.410309 57.410363 57.406499 57.404147 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74121 1.22707 0.98127 1.00361 1.13836 0.80241 1.79328 1.79726 1.79862 0.21138 0.20916 0.21077 0.63490 0.70078 0.70204 0.45466 0.33889 0.58331 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-0.000003429 -0.000000646 0.000000738 -0.000002101 0.000003131 -0.000000189 -0.000002519 0.000002074 -0.000006631 -0.000012544 0.000009471 -0.000009487 -0.000003302 0.000003473 -0.000006528 0.000005461 0.000005792 0.000009619 0.000002210 0.000006170 332.2465999999998 AuxInfo=1/0/N:15,16,24,23,20,21,17,18,11,10,9,22,14,13,12,19,8,7,6,2,4,5,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,19.1,20.1,22.1,23.1,24.3/rA:46S3O1O1OO1O1NNCCCC3CC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s7;s1;s1;s2s7s10;s8s11;s7;s9;s9;s14;s14;s4s5s13;s17;s18;s6s8;s20s21;s22;s9;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s8;s17;s18;s20;s21;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000186917 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H22N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2465999999998 0 1 AuxInfo=1/0/N:15,16,24,23,20,21,17,18,11,10,9,22,14,13,12,19,8,7,6,2,4,5,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,19.1,20.1,22.1,23.1,24.3/rA:46S3O1O1OO1O1NNCCCC3CC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s7;s1;s1;s2s7s10;s8s11;s7;s9;s9;s14;s14;s4s5s13;s17;s18;s6s8;s20s21;s22;s9;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s8;s17;s18;s20;s21;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1046.inp" -scrdir="/scratch/" chk=000186917-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 000186917 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 32 16 16 16 16 16 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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| 0.000312 0.000067 0.072214 0.025400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.579992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2278.6491217902 292 676 292 94 94 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 46 46 46 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 0 0 0 0 0 0 332.2465999999998 AuxInfo=1/0/N:15,16,24,23,20,21,17,18,11,10,9,22,14,13,12,19,8,7,6,2,4,5,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,19.1,20.1,22.1,23.1,24.3/rA:46S3O1O1OO1O1NNCCCC3CC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s7;s1;s1;s2s7s10;s8s11;s7;s9;s9;s14;s14;s4s5s13;s17;s18;s6s8;s20s21;s22;s9;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s8;s17;s18;s20;s21;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175734 0.000000 1.666911 4.692830 0.000000 5.047377 4.778388 6.021217 0.000000 4.894111 5.981747 5.377690 2.326025 0.000000 5.201929 5.040736 6.476022 3.235898 3.617849 0.000000 3.979426 2.333359 5.117326 7.050018 8.017180 7.113715 0.000000 3.325059 2.848378 4.796910 2.763216 3.646684 2.312107 4.999462 0.000000 5.144626 2.846736 6.455596 7.555213 8.763343 7.271956 1.516485 5.391319 0.000000 1.997727 2.415304 2.854399 5.739812 6.224442 6.379038 2.494107 4.144011 3.900924 0.000000 1.965909 3.319288 2.848689 3.212862 3.224878 4.272796 4.988571 2.456302 5.986965 3.002124 0.000000 2.889058 1.284569 4.173718 5.741060 6.662464 6.056801 1.384750 3.827772 2.522728 1.511960 3.630877 0.000000 2.892531 3.671485 3.994250 2.444506 2.472504 2.762928 5.661352 1.459137 6.358107 4.150187 1.535593 4.358349 0.000000 4.553239 3.656921 5.288060 8.195820 8.984062 8.395962 1.450584 6.246328 2.528588 2.902201 5.813094 2.481545 6.709384 0.000000 5.959821 3.079452 7.316548 7.389808 8.944436 7.486518 2.526586 5.629625 1.545626 4.577738 6.364755 3.144890 6.689650 3.512763 0.000000 5.124141 3.048310 6.586591 7.360460 8.456536 6.435064 2.536507 4.898376 1.543805 4.453833 5.982204 3.105675 6.012710 3.661178 2.576648 0.000000 5.075783 4.297944 5.541033 8.489885 9.311544 9.177748 2.487402 6.919882 3.586082 3.182514 6.119080 3.135298 7.226062 1.416975 4.122201 4.903177 0.000000 5.184979 4.709245 5.785369 9.260428 9.868358 9.085606 2.479312 7.082390 3.143918 3.892005 6.729297 3.576702 7.544224 1.416920 4.405089 3.943144 2.453947 0.000000 4.255136 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5.784586 2.462969 5.501298 5.921474 4.903546 5.043599 3.822508 7.202493 5.533080 4.575034 8.097167 7.895367 4.467254 9.464368 9.293063 1.522974 10.002655 0.000000 5.895318 3.898492 7.064272 8.642942 9.789148 8.301927 2.080960 6.447855 1.105638 4.567368 6.924305 3.365013 7.369332 2.454921 2.159856 2.161843 3.521038 2.685929 8.678723 4.469733 3.841957 7.084924 4.603111 6.513585 0.000000 2.496077 2.809292 3.055507 5.401346 5.960219 6.606254 3.241412 4.348485 4.600510 1.100736 2.833558 2.188604 4.176872 3.586886 4.976720 5.287682 3.464863 4.726803 5.155550 4.528115 5.554809 5.701232 5.474075 6.295626 5.300492 0.000000 2.471403 3.358197 2.822022 6.774165 7.065255 7.287325 2.686446 5.120583 4.185370 1.098336 3.860962 2.230736 5.052220 2.537221 5.060623 4.822663 2.750898 3.291129 6.314539 3.602224 4.034500 6.370672 4.167114 6.844109 4.613727 1.807627 0.000000 2.438722 4.351822 2.626408 3.602011 3.018439 4.935764 5.835156 3.430502 6.948495 3.591986 1.101536 4.506697 2.210731 6.488417 7.350999 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2.197698 4.677523 6.707880 3.433188 7.232662 3.370925 1.104970 3.533884 3.614311 4.388385 8.227842 4.765488 5.368588 7.029937 5.532787 6.465750 2.499704 4.920667 5.062947 7.612022 5.967827 7.992177 1.788092 0.000000 5.592411 2.474000 7.031836 6.387622 8.063874 6.633610 2.842044 4.804317 2.193840 4.378601 5.689210 2.948960 5.904060 4.055514 1.101279 2.844620 4.595827 5.089382 6.840953 5.937695 6.322371 5.366310 6.687287 4.718330 3.085627 4.652138 5.074269 6.702784 5.004173 6.681792 1.792736 1.795666 0.000000 6.205022 3.976437 7.683361 8.078149 9.292877 6.977498 3.478993 5.668316 2.173401 5.535206 6.980139 4.143587 6.890117 4.493521 2.815473 1.104969 5.701414 4.654543 8.153434 6.803453 5.951795 5.828537 6.913357 4.889899 2.481324 6.331737 5.895117 8.025794 6.753891 7.232764 2.602531 3.816722 3.190754 0.000000 4.909483 3.549352 6.259593 7.778190 8.592389 6.619005 2.767524 5.158404 2.200272 4.464244 6.069873 3.367001 6.128491 3.633404 3.537004 1.104857 5.006460 3.572751 7.562429 6.035986 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7.856289 3.955847 3.013895 2.928777 6.273595 5.079952 7.561573 4.952511 3.332532 4.239749 5.958158 5.442710 5.418418 5.677473 0.000000 5.211566 4.740345 5.957517 9.278267 9.839812 8.721399 2.696406 6.890108 3.032522 4.247566 6.826633 3.768034 7.448652 2.178714 4.486859 3.409313 3.444622 1.095539 8.926008 3.924112 2.181579 7.670577 3.446132 7.480719 2.573749 5.216295 3.765211 7.532139 6.758861 7.615859 5.011694 4.719900 5.156449 4.058014 2.807627 4.223839 6.135470 4.345201 0.000000 6.698768 6.361743 6.713190 10.165381 10.857069 11.162625 4.658153 8.875939 5.664539 4.899398 7.707925 5.210308 8.992137 3.439450 6.050645 7.019953 2.173505 3.923885 10.052612 1.095167 3.440798 10.088016 2.180074 10.216138 5.403059 4.906707 4.254723 8.021145 7.189467 9.528275 6.882092 5.319956 6.567245 7.751274 7.062236 7.509295 8.005918 2.510530 5.019266 0.000000 6.848652 6.858447 7.073456 11.296361 11.699111 11.029983 4.649593 9.101760 5.175758 5.737657 8.564515 5.692237 9.446260 3.438334 6.391020 5.849035 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5.873269 4.580329 7.450043 5.178779 6.163630 2.758313 6.214698 3.210058 5.821015 6.506560 5.608416 5.616956 4.474224 7.595800 6.029984 4.654848 8.622732 8.112871 5.210357 9.948902 9.511970 2.154870 10.350353 1.103633 6.742885 7.015292 7.334140 6.571682 5.774202 4.579533 6.184222 7.039747 5.353372 4.846109 4.949663 3.661943 3.450518 8.503340 7.559909 10.773687 10.047833 11.425484 1.801093 0.000000 6.333742 4.601589 7.905010 4.267979 5.793077 2.788896 6.579912 3.169576 6.210922 6.741662 5.567748 5.834663 4.440778 8.020530 5.998553 5.375307 8.833389 8.792786 4.756502 10.226568 10.191328 2.152424 10.843576 1.104026 7.230046 6.995652 7.717416 6.517152 5.484755 4.882111 6.168601 6.893516 5.100755 5.566933 5.945993 4.317199 3.371552 8.497487 8.421931 10.926123 10.867875 11.936417 1.796175 1.777393 0.000000 5.931143 5.743472 6.774096 0.995183 2.404443 3.801112 8.010747 3.722593 8.511337 6.645341 4.037289 6.698238 3.306317 9.137920 8.275202 8.328549 9.369578 10.225843 1.958914 10.626318 11.389331 3.944073 11.574202 5.015648 9.601183 6.228047 7.666326 4.237936 3.951262 4.012042 8.961581 8.689594 7.248416 9.018067 8.763500 7.315972 4.284469 8.713183 10.264393 10.972735 12.254561 12.560225 5.427853 5.908409 4.872075 0.000000 C16H22N2O5S 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 0 0 0 0 0 0 332.2465999999998 AuxInfo=1/0/N:15,16,24,23,20,21,17,18,11,10,9,22,14,13,12,19,8,7,6,2,4,5,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,19.1,20.1,22.1,23.1,24.3/rA:46S3O1O1OO1O1NNCCCC3CC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s7;s1;s1;s2s7s10;s8s11;s7;s9;s9;s14;s14;s4s5s13;s17;s18;s6s8;s20s21;s22;s9;s10;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s8;s17;s18;s20;s21;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3682407 0.1159397 0.0981283 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= 18528 NPrTT= 93234 LenC2= 15537 LenP2D= 47215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1504.29802191689 -1502.62345252679 1.674569390105 -1503.95407178928 -1.330619262488 -1502.38876697821 1.565304811063 -1505.00884918653 -2.620082208323 -1504.97111986525 0.037729321289 -1505.03152129097 -0.060401425729 -1505.07860707990 -0.047085788925 -1505.07969345703 -0.001086377133 -1505.07984689764 -0.000153440608 -1505.07987656677 -0.000029669125 -1505.07988071799 -0.000004151225 -1505.08012937164 -0.000248653645 -1505.08011488837 0.000014483270 -1505.08013039002 -0.000015501653 -1505.08013057141 -0.000000181396 -1505.08013083802 -0.000000266602 -1505.08013085132 -0.000000013306 -1505.08013085193 -0.000000000612 -1505.08013085217 -0.000000000232 -1505.08013085210 0.000000000062 -1505.08013085221 -0.000000000106 -1505.08013085 22 1.498746236453e+03 -8.087998372743e+03 2.805522883647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590399. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 5.36D+02 1.01D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 4.19D+02 3.64D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.74D+00 2.83D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.22D-03 3.20D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 97 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.01D-07 2.59D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.90D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 3.03D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 664 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.776 -14.126 227.819 -7.247 -0.349 176.301 514.208 -31.734 439.653 -13.962 30.283 361.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5603.800S 2017-10-13T04:12:08.000+02:00 -88.19759 -18.81055 -18.76667 -18.76552 -18.73759 -18.72171 -14.06972 -14.01530 -10.03841 -10.03649 -9.99139 -9.98062 -9.97013 -9.96956 -9.95192 -9.94735 -9.94056 -9.94010 -9.93857 -9.93839 -9.93640 -9.90346 -9.90174 -9.89439 -7.79373 -5.81409 -5.81275 -5.80660 -1.01739 -0.97825 -0.93789 -0.93601 -0.89352 -0.88855 -0.84380 -0.80294 -0.74552 -0.73482 -0.71361 -0.70841 -0.69601 -0.66496 -0.64139 -0.63858 -0.60498 -0.58529 -0.58049 -0.56856 -0.55692 -0.53579 -0.52129 -0.49364 -0.47562 -0.47049 -0.45154 -0.44809 -0.44302 -0.43251 -0.42587 -0.42333 -0.41396 -0.41193 -0.40760 -0.40288 -0.39583 -0.39257 -0.38847 -0.38612 -0.37576 -0.36715 -0.36200 -0.35904 -0.35603 -0.34950 -0.34724 -0.34395 -0.33808 -0.33341 -0.33307 -0.32560 -0.32330 -0.31972 -0.31766 -0.30131 -0.27385 -0.27100 -0.25954 -0.24089 -0.23990 -0.23434 -0.21220 -0.20928 -0.19355 -0.19154 -0.09373 -0.07194 -0.06580 -0.06217 -0.03324 -0.02443 -0.01458 -0.00209 0.03834 0.05394 0.06120 0.06336 0.07069 0.07717 0.08953 0.09598 0.10347 0.10441 0.10709 0.11394 0.11512 0.11794 0.11898 0.12338 0.13002 0.13448 0.14173 0.14378 0.14641 0.15527 0.15948 0.16353 0.16737 0.16915 0.17340 0.17713 0.18173 0.19192 0.19494 0.19905 0.20172 0.20943 0.22343 0.23007 0.23324 0.23574 0.24469 0.25138 0.25778 0.26200 0.26536 0.27260 0.27322 0.28317 0.28602 0.28923 0.29541 0.30515 0.30893 0.31681 0.31930 0.32670 0.33244 0.33704 0.34418 0.34511 0.35122 0.36330 0.36480 0.36826 0.37441 0.37844 0.38177 0.39101 0.39895 0.40224 0.40546 0.41043 0.41607 0.41908 0.42830 0.43133 0.44103 0.44961 0.45294 0.46530 0.47031 0.48301 0.48386 0.49185 0.51147 0.51794 0.54115 0.54399 0.54933 0.56410 0.58440 0.58771 0.59046 0.59580 0.60668 0.61727 0.61966 0.62911 0.63481 0.64465 0.66926 0.67564 0.68515 0.70183 0.71522 0.72534 0.73965 0.75487 0.76176 0.77379 0.79745 0.80935 0.81955 0.83017 0.84499 0.86055 0.86953 0.87448 0.87669 0.88932 0.89884 0.90703 0.93304 0.93860 0.94791 0.95474 0.96733 0.97520 0.98253 1.01432 1.01726 1.01920 1.03657 1.03913 1.04905 1.05974 1.06343 1.08095 1.08595 1.09074 1.10166 1.10803 1.11738 1.14337 1.15087 1.17042 1.18362 1.21948 1.23456 1.23765 1.24620 1.29835 1.31662 1.32735 1.34653 1.40480 1.46215 1.46981 1.49839 1.53422 1.62491 1.68147 1.73648 1.74130 5.07554 5.13885 5.18385 7.41223 22.27409 22.37970 22.40090 22.43062 22.49319 22.51680 22.53161 22.55380 22.59479 22.59893 22.61601 22.62715 22.62795 22.63488 22.65042 22.74066 31.52037 31.52597 41.43352 41.45992 41.53949 41.56026 41.56833 191.65469 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 41 42 43 44 45 46 S O O O O O N N 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 H H H H H 0.671037 -0.339607 -0.602768 -0.405266 -0.217710 -0.277735 -0.241280 -0.418526 -0.048029 -0.780815 -0.739565 0.298419 -0.068403 0.379602 -0.682569 -0.688498 -0.339119 -0.365759 0.195554 -0.204208 -0.200971 0.271245 -0.236252 -0.787597 0.225231 0.289900 0.315130 0.334723 0.275441 0.290848 0.217720 0.218038 0.261346 0.219043 0.216441 0.257728 0.383591 0.250569 0.251316 0.237349 0.237309 0.239718 0.225753 0.246770 0.251078 0.383778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N N C C C C C C C C C C C C C C C C 0.671037 -0.339607 -0.602768 -0.021488 -0.217710 -0.277735 -0.241280 -0.034935 0.177202 -0.175785 -0.129401 0.298419 0.222444 0.379602 0.014534 0.004715 -0.088550 -0.114442 0.195554 0.033141 0.036339 0.271245 0.003466 -0.063996 0.00000 3.88730752e+00 1.68648924e+00 1.39307403e+00 3.10776380e+02 -1.41257036e+01 2.27818909e+02 -7.24695674e+00 -3.48788733e-01 1.76300530e+02 -7.1078 -4.8739 -0.0021 -0.0020 -0.0006 2.9396 11.4678 14.2136 35.0970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9984 14.1002 35.0653 40.6552 48.0186 53.0780 59.1337 63.4372 67.9595 77.6184 91.8814 103.1984 111.1624 138.8229 145.1996 158.8067 163.2212 194.1187 202.2383 215.9216 228.8700 249.3204 254.0363 262.6688 299.7477 301.4798 327.3918 353.3909 383.8886 393.0633 404.1163 408.2206 452.7015 474.1836 514.0304 529.8052 533.7956 550.5198 553.5100 597.5490 612.9537 620.4054 625.8086 658.9428 665.1322 698.9547 701.3989 739.9977 768.4292 794.2910 808.1424 828.2767 841.8477 847.4626 861.6534 874.5123 921.6081 923.9096 942.2977 943.4833 948.3196 970.5377 977.7933 985.5310 989.7435 999.8654 1025.7774 1026.9820 1045.4230 1073.7720 1080.0097 1091.7888 1133.9583 1137.1081 1144.1052 1175.3842 1176.9563 1179.6285 1183.6287 1185.8414 1225.2363 1257.5161 1274.5429 1302.9090 1303.9907 1319.5531 1323.0498 1324.5784 1342.9044 1374.5136 1376.0513 1384.8423 1387.5941 1401.6136 1416.9913 1419.5965 1440.6578 1453.7604 1457.2164 1465.0163 1468.7313 1478.8609 1479.9937 1495.2188 1517.0943 1553.0924 1590.8571 1606.4344 1612.3424 1657.2942 2989.9868 2994.2617 2996.7956 3006.3552 3024.1557 3044.9248 3061.7753 3080.0600 3085.2061 3095.5555 3103.4850 3112.9848 3119.4773 3134.1316 3137.8224 3141.3981 3149.4575 3153.4496 3158.3982 3173.7745 3331.0756 3522.1281 5.9804 5.3013 4.5198 6.0438 5.2116 3.9849 2.9062 3.9863 2.6193 2.6226 5.6450 3.0580 3.8320 3.7233 4.8521 4.7543 5.5139 4.1856 1.3386 3.3137 1.1327 5.6538 5.7172 3.1698 4.3379 4.1013 3.3689 4.5080 3.9933 4.2031 3.3181 2.8769 3.2583 4.0681 4.3675 3.7561 4.0783 2.9384 2.6063 3.1664 5.5631 1.9874 3.3376 4.2435 5.7059 5.3163 2.0194 4.7237 1.8597 1.0907 6.7427 3.8747 2.2166 1.2498 2.8435 1.9354 1.3551 1.2665 3.0195 1.9842 2.9685 3.1982 1.4430 1.5747 5.9614 1.3223 1.9005 1.9498 1.6730 2.2744 1.5384 1.2494 2.3579 1.8943 2.3952 1.0571 1.8236 1.4476 1.1826 1.3913 1.2724 3.9030 1.5325 2.0978 1.7303 1.6768 1.4961 1.7164 1.3221 1.2197 6.3601 1.2385 1.3142 1.6127 1.1552 1.2049 2.2483 1.0469 1.0451 1.1076 1.0944 1.7972 1.2267 1.0955 2.1333 3.4026 6.3870 6.1564 4.1863 9.3153 1.0362 1.0374 1.0354 1.0840 1.0848 1.0556 1.0576 1.0999 1.0993 1.0979 1.1012 1.1000 1.0985 1.0856 1.0883 1.1107 1.0925 1.1083 1.0969 1.1017 1.0856 1.0641 0.0004 0.0006 0.0033 0.0059 0.0071 0.0066 0.0060 0.0095 0.0071 0.0093 0.0281 0.0192 0.0279 0.0423 0.0603 0.0706 0.0865 0.0929 0.0323 0.0910 0.0350 0.2071 0.2174 0.1289 0.2296 0.2196 0.2128 0.3317 0.3467 0.3826 0.3193 0.2825 0.3934 0.5389 0.6799 0.6212 0.6847 0.5247 0.4705 0.6661 1.2315 0.4507 0.7701 1.0856 1.4873 1.5302 0.5853 1.5240 0.6470 0.4054 2.5945 1.5662 0.9256 0.5289 1.2439 0.8721 0.6781 0.6370 1.5797 1.0406 1.5729 1.7749 0.8129 0.9011 3.4407 0.7788 1.1782 1.2116 1.0773 1.5451 1.0572 0.8774 1.7864 1.4431 1.8472 0.8604 1.4884 1.1868 0.9762 1.1528 1.1254 3.6364 1.4668 2.0982 1.7335 1.7203 1.5430 1.7743 1.4048 1.3577 7.0955 1.3995 1.4909 1.8666 1.3666 1.4306 2.7493 1.3036 1.3076 1.4006 1.3909 2.3158 1.5831 1.4430 2.8928 4.8356 9.5238 9.3606 6.4120 15.0747 5.4580 5.4800 5.4786 5.7722 5.8454 5.7662 5.8413 6.1476 6.1651 6.1983 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