Gaussian 09 GINC-KIMIK2120 CBGUSER 000005471 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.30029999999977 0 1 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26375.inp" -scrdir="/scratch/" chk=000005471.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005471 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 37 18 19 22 41 22 11 13 15 14 19 35 14 26 13 16 17 18 27 15 28 29 30 31 32 33 34 20 21 22 36 23 24 25 38 39 40 1.8302 1.8626 1.7124 1.7124 1.2101 1.3555 0.9809 1.2221 1.2297 1.3587 0.981 1.2231 1.4658 1.4488 1.365 1.4659 1.3956 1.0173 1.535 1.0945 1.5439 1.5298 1.5348 1.4955 1.0984 1.5418 1.0958 1.0964 1.0952 1.0963 1.0966 1.0958 1.0956 1.5278 1.5116 1.5195 1.1002 1.4083 1.3612 1.3776 1.0825 1.0811 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 24 18 22 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 29 29 30 12 12 12 32 32 33 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 25 37 41 13 15 15 19 35 35 9 14 26 14 26 26 13 16 17 16 17 17 12 18 27 18 27 27 11 15 28 15 28 28 9 14 14 29 30 31 30 31 31 32 33 34 33 34 34 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 38 38 21 39 39 23 40 40 91.1804 91.8082 111.9369 111.8577 119.0433 95.4894 125.2007 122.8386 119.4238 117.736 103.2444 116.7601 115.2867 87.5901 112.2284 117.0182 103.6693 108.9709 107.9165 111.3753 114.5153 110.0372 107.4813 107.1532 107.1311 115.3155 111.6496 107.7291 114.1716 113.734 111.7514 85.8968 116.3902 112.6085 132.7479 135.825 91.0223 111.4866 111.1786 111.8242 107.0691 107.7332 107.3099 111.4024 112.2432 111.2411 107.7795 106.6053 107.2921 124.268 110.6827 125.0492 124.0824 122.6357 113.2801 109.546 114.1881 108.211 111.5859 108.0713 104.9246 122.9221 122.9684 114.1096 123.0194 110.9003 125.9914 111.0536 125.9397 123.0066 110.991 120.2372 128.7718 112.0377 120.3486 127.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 11 11 11 25 25 24 24 37 37 41 41 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 35 35 35 14 14 35 35 1 1 1 9 9 9 26 26 26 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 27 27 10 10 11 11 28 28 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 38 38 1 1 1 1 1 1 2 2 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 11 11 11 12 12 12 24 24 25 25 18 18 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 14 26 13 16 17 21 39 23 40 5 13 8 20 1 14 26 1 14 26 12 18 27 12 18 27 3 14 3 14 11 15 28 11 15 28 6 20 6 20 10 15 28 10 15 28 10 15 28 9 18 27 9 18 27 9 18 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 5 4 5 4 5 3 9 3 9 3 9 21 22 36 21 22 36 23 24 23 24 23 24 7 8 7 8 7 8 25 38 25 38 2 39 2 39 2 40 2 40 -31.3932 -125.4248 91.3592 36.375 155.0767 -85.4568 -0.0059 179.9829 0.0019 179.9955 -0.098 179.7853 1.2407 177.997 19.057 135.9973 -105.7097 -116.6483 0.2921 118.585 7.9675 132.4661 -112.1534 129.6786 -105.8228 9.5577 173.083 -0.2906 41.4281 -131.9454 74.2602 170.6713 -60.4579 -105.2615 -8.8504 120.0204 0.0034 -179.5239 179.5327 0.0054 -142.4201 103.3683 -9.8766 113.9535 -0.2581 -113.503 0.1526 -114.059 132.6961 -30.471 -149.8796 86.7401 -147.5017 93.0897 -30.2906 86.844 -32.5646 -155.9449 60.9049 -179.7012 -59.7751 174.6644 -65.9418 53.9843 -57.2352 62.1586 -177.9153 -57.5486 63.4244 -176.3428 -172.4095 -51.4364 68.7964 61.2401 -177.7869 -57.5541 176.1592 -3.9586 -64.2514 115.6308 61.1781 -118.9398 72.622 -114.3627 -172.7383 0.2769 -55.812 117.2033 -91.3524 34.6224 151.0455 88.1826 -145.8426 -29.4195 62.1295 -117.9349 -65.3187 114.6169 179.8189 -0.2455 60.8143 -122.5473 -174.2864 2.3519 -57.4979 119.1404 179.9337 -0.0187 -0.0071 -179.9596 -179.9323 0.0801 0.0085 -179.9791 0.0025 -179.9905 179.9566 -0.0364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 14759 LenP2D= 44937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.53D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00195 0.00279 0.00315 0.00350 0.00368 0.00467 0.00593 0.00799 0.01090 0.01509 0.01568 0.01841 0.02022 0.02085 0.02179 0.02227 0.02258 0.02291 0.03226 0.03385 0.03568 0.04012 0.04108 0.04130 0.04250 0.04342 0.04508 0.04778 0.05108 0.05375 0.05413 0.05522 0.05668 0.05695 0.05974 0.06169 0.06460 0.06873 0.06993 0.07360 0.07926 0.08718 0.09206 0.11118 0.12373 0.13691 0.15414 0.15885 0.15936 0.15974 0.16000 0.16005 0.16025 0.16040 0.16066 0.16141 0.16439 0.16535 0.17121 0.18095 0.18329 0.18982 0.20974 0.21375 0.21749 0.22529 0.23442 0.23778 0.24063 0.24549 0.24863 0.25036 0.25238 0.25317 0.26298 0.26603 0.27471 0.27747 0.29114 0.29535 0.29859 0.30585 0.30813 0.31782 0.33185 0.33551 0.33713 0.33906 0.34064 0.34095 0.34109 0.34181 0.34208 0.34214 0.34302 0.34323 0.35681 0.35829 0.35897 0.36022 0.37236 0.38266 0.42764 0.44864 0.46023 0.46542 0.47292 0.49950 0.51208 0.51530 0.52617 0.53481 0.90290 0.92646 0.94053 0.99232 RFO step: Lambda=-7.41545276D-09. 1 2 3 0.00132141 0.00000103 0.00000000 0.00000040 0.00000001 0.00000001 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 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.58587 3.68712 3.38395 3.39711 2.34745 2.65198 1.88161 2.35099 2.38541 2.63331 1.88263 2.35739 2.80704 2.75947 2.67958 2.72933 2.61779 1.93488 2.98217 2.07793 3.01939 2.90754 2.91842 2.89483 2.09008 2.97340 2.08597 2.08647 2.08903 2.08568 2.08337 2.08558 2.09228 2.94778 2.87338 2.89663 2.08789 2.74426 2.62582 2.61170 2.06408 2.05882 2.05655 1.55533 1.56915 1.91180 1.91229 2.09371 1.65593 2.27166 2.12135 2.09236 2.06877 1.80894 2.05344 1.94308 1.54393 2.02859 2.04009 1.82570 1.88995 1.88881 1.93716 1.96568 1.95015 1.88122 1.95862 1.90610 1.94203 1.89990 1.87520 2.08414 2.05964 1.89050 1.49202 1.95783 1.95536 2.30493 2.38781 1.58974 1.93160 1.91467 1.94365 1.88748 1.89119 1.89391 1.91259 1.95789 1.93008 1.88801 1.88486 1.88846 2.14660 1.90953 2.22694 2.15157 2.12192 2.00828 2.00570 1.88006 1.84170 1.94434 1.91306 1.87187 2.16836 2.14853 1.96610 2.14699 1.93265 2.20346 1.97848 2.14251 2.16190 1.95830 2.07966 2.24510 1.95275 2.07642 2.25399 -0.58437 -2.25130 1.60890 0.58567 2.65255 -1.51371 -0.00191 -3.12804 0.00127 3.13551 0.01285 3.13945 0.04382 -3.11053 0.47152 2.53302 -1.66600 -2.02033 0.04117 2.12533 -0.02619 2.11812 -2.08766 2.20672 -1.93216 0.14525 3.06421 -0.04128 0.67830 -2.42720 2.10256 -2.41098 -0.16672 -1.08000 0.68964 2.93390 -0.04781 3.03728 3.13422 -0.06388 -2.40429 1.78881 -0.16553 2.05301 -0.03708 -1.99142 -0.02084 -2.11092 2.21793 -0.42122 -2.57566 1.64423 -2.45572 1.67303 -0.39027 1.62607 -0.52837 -2.59166 1.13519 -3.06664 -0.96968 3.12979 -1.07204 1.02492 -0.94340 1.13795 -3.04827 -1.01541 1.08195 -3.09128 -3.02494 -0.92759 1.18237 1.06386 -3.12198 -1.01201 2.77299 -0.38446 -1.40059 1.72514 0.67753 -2.47993 1.10664 -2.07412 -3.06359 0.03884 -1.10678 1.99565 -2.78089 -0.60255 1.39271 0.41615 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0.00025 0.00019 -0.00004 -0.00001 0.00005 0.00007 0.00001 0.00005 -0.00008 -0.00004 0.00000 0.00005 -0.00002 0.00003 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00002 0.00004 0.00005 0.00002 0.00003 -0.00006 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00002 0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00010 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00006 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00005 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00016 0.00017 0.00009 -0.00006 0.00009 -0.00010 0.00004 -0.00004 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00016 0.00016 0.00017 0.00010 0.00003 -0.00002 -0.00014 -0.00006 0.00001 -0.00007 -0.00013 -0.00019 -0.00017 -0.00023 0.00001 0.00003 -0.00003 0.00032 0.00035 0.00034 0.00009 0.00012 0.00011 -0.00002 -0.00003 0.00016 0.00015 -0.00010 -0.00008 -0.00005 -0.00034 -0.00032 -0.00029 0.00002 0.00024 0.00026 0.00047 0.00007 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00008 0.00000 0.00001 -0.00027 -0.00028 -0.00031 -0.00023 -0.00024 -0.00027 -0.00027 -0.00028 -0.00031 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00006 0.00007 0.00006 0.00002 0.00002 0.00001 -0.00001 0.00006 -0.00001 0.00006 0.00002 0.00009 0.00006 0.00007 0.00001 0.00003 0.00002 0.00004 -0.00139 -0.00151 -0.00155 -0.00161 -0.00173 -0.00177 -0.00010 -0.00019 0.00000 -0.00009 0.00010 0.00000 0.00059 0.00053 0.00058 0.00052 0.00054 0.00048 0.00005 -0.00005 0.00014 0.00003 -0.00007 0.00001 -0.00016 -0.00007 -0.00006 0.00007 0.00005 0.00018 3.58585 3.68707 3.38394 3.39712 2.34744 2.65199 1.88161 2.35099 2.38544 2.63327 1.88262 2.35741 2.80708 2.75952 2.67960 2.72935 2.61774 1.93488 2.98213 2.07793 3.01939 2.90753 2.91841 2.89482 2.09009 2.97340 2.08598 2.08647 2.08903 2.08567 2.08337 2.08558 2.09228 2.94772 2.87336 2.89668 2.08788 2.74430 2.62579 2.61169 2.06409 2.05882 2.05655 1.55532 1.56917 1.91179 1.91230 2.09368 1.65590 2.27155 2.12133 2.09234 2.06881 1.80895 2.05346 1.94311 1.54394 2.02857 2.04003 1.82568 1.88992 1.88883 1.93718 1.96568 1.95017 1.88119 1.95862 1.90608 1.94207 1.89990 1.87520 2.08409 2.05971 1.89049 1.49202 1.95784 1.95535 2.30493 2.38780 1.58975 1.93160 1.91469 1.94365 1.88748 1.89119 1.89390 1.91260 1.95790 1.93007 1.88801 1.88486 1.88845 2.14658 1.90953 2.22696 2.15157 2.12176 2.00844 2.00578 1.88000 1.84179 1.94424 1.91309 1.87183 2.16831 2.14859 1.96610 2.14701 1.93263 2.20346 1.97849 2.14251 2.16190 1.95830 2.07964 2.24513 1.95273 2.07642 2.25401 -0.58437 -2.25133 1.60889 0.58583 2.65271 -1.51354 -0.00181 -3.12801 0.00125 3.13538 0.01279 3.13946 0.04376 -3.11066 0.47133 2.53285 -1.66623 -2.02033 0.04120 2.12530 -0.02588 2.11847 -2.08732 2.20681 -1.93203 0.14536 3.06419 -0.04131 0.67846 -2.42705 2.10246 -2.41106 -0.16677 -1.08034 0.68932 2.93361 -0.04779 3.03752 3.13448 -0.06340 -2.40422 1.78880 -0.16552 2.05305 -0.03711 -1.99143 -0.02076 -2.11092 2.21794 -0.42149 -2.57594 1.64392 -2.45595 1.67278 -0.39053 1.62580 -0.52865 -2.59197 1.13516 -3.06666 -0.96970 3.12973 -1.07210 1.02486 -0.94344 1.13793 -3.04830 -1.01537 1.08199 -3.09125 -3.02488 -0.92753 1.18243 1.06388 -3.12195 -1.01200 2.77298 -0.38441 -1.40060 1.72520 0.67754 -2.47985 1.10669 -2.07404 -3.06358 0.03887 -1.10676 1.99569 -2.78228 -0.60407 1.39116 0.41454 2.59275 -1.69520 1.26475 -1.85426 -0.87941 2.28477 -2.94822 0.21596 1.95184 -1.20309 -2.11669 1.01157 -0.02331 3.10495 -3.12206 0.04482 -0.00097 -3.11727 3.12328 -0.03552 0.00192 3.12631 -0.00043 -3.13359 3.11555 -0.01762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.006880 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.050225e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 25 11 12 24 25 15 18 37 18 19 22 41 22 11 13 15 14 19 35 14 26 13 16 17 18 27 15 28 29 30 31 32 33 34 20 21 22 36 23 24 25 38 39 40 1.8976 1.9511 1.7907 1.7977 1.2422 1.4034 0.9957 1.2441 1.2623 1.3935 0.9962 1.2475 1.4854 1.4602 1.418 1.4443 1.3853 1.0239 1.5781 1.0996 1.5978 1.5386 1.5444 1.5319 1.106 1.5735 1.1038 1.1041 1.1055 1.1037 1.1025 1.1036 1.1072 1.5599 1.5205 1.5328 1.1049 1.4522 1.3895 1.3821 1.0923 1.0895 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 24 18 22 11 11 13 14 14 19 1 1 1 9 9 14 1 1 1 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 3 3 9 12 12 12 29 29 30 12 12 12 32 32 33 4 4 5 6 6 10 19 19 19 21 21 22 20 20 23 7 7 8 21 21 25 2 2 21 2 2 23 1 2 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 25 37 41 13 15 15 19 35 35 9 14 26 14 26 26 13 16 17 16 17 17 12 18 27 18 27 27 11 15 28 15 28 28 9 14 14 29 30 31 30 31 31 32 33 34 33 34 34 5 13 13 10 20 20 21 22 36 22 36 36 23 24 24 8 20 20 25 38 38 21 39 39 23 40 40 89.1138 89.9058 109.538 109.5659 119.9605 94.8779 130.1563 121.5445 119.8832 118.5318 103.6445 117.6532 111.3302 88.4608 116.2297 116.8884 104.6052 108.2859 108.2208 110.9912 112.6254 111.7354 107.7858 112.2207 109.2115 111.2702 108.8562 107.4412 119.4125 118.0087 108.3176 85.4864 112.1755 112.0339 132.0629 136.8112 91.0853 110.6728 109.7025 111.3631 108.1444 108.3574 108.5129 109.5833 112.179 110.5853 108.1753 107.9945 108.2007 122.991 109.4083 127.5943 123.2758 121.577 115.0658 114.9179 107.7198 105.5214 111.4023 109.6101 107.2502 124.238 123.1018 112.6492 123.0134 110.7329 126.2492 113.3586 122.7565 123.8677 112.2021 119.1558 128.6349 111.8841 118.9702 129.1441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 12 12 11 11 11 25 25 24 24 37 37 41 41 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 35 35 35 14 14 35 35 1 1 1 9 9 9 26 26 26 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 9 9 12 12 27 27 10 10 11 11 28 28 6 6 6 10 10 10 19 19 22 22 36 36 19 19 21 21 36 36 20 20 24 24 20 20 23 23 21 21 38 1 1 1 1 1 1 2 2 2 2 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 11 11 11 12 12 12 24 24 25 25 18 18 22 22 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 14 26 13 16 17 21 39 23 40 5 13 8 20 1 14 26 1 14 26 12 18 27 12 18 27 3 14 3 14 11 15 28 11 15 28 6 20 6 20 10 15 28 10 15 28 10 15 28 9 18 27 9 18 27 9 18 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 5 4 5 4 5 3 9 3 9 3 9 21 22 36 21 22 36 23 24 23 24 23 24 7 8 7 8 7 8 25 38 25 38 2 39 2 39 2 40 2 -33.4818 -128.9899 92.183 33.5565 151.9798 -86.7294 -0.1095 -179.2233 0.073 179.6517 0.7361 179.8774 2.5108 -178.2204 27.0162 145.1314 -95.455 -115.7565 2.3588 121.7724 -1.5007 121.3592 -119.614 126.4358 -110.7044 8.3224 175.5663 -2.3653 38.8635 -139.0681 120.4679 -138.1389 -9.5523 -61.8795 39.5136 168.1002 -2.7393 174.0234 179.5774 -3.6599 -137.7557 102.4912 -9.4841 117.6287 -2.1245 -114.0997 -1.1938 -120.9469 127.0778 -24.1341 -147.5745 94.2076 -140.7024 95.8573 -22.3607 93.1669 -30.2734 -148.4914 65.0416 -175.7056 -55.5587 179.3239 -61.4234 58.7235 -54.0528 65.1999 -174.6532 -58.1785 61.991 -177.1171 -173.3165 -53.147 67.7449 60.9545 -178.876 -57.9841 158.8808 -22.0282 -80.2478 98.8432 38.8194 -142.0896 63.4057 -118.8381 -175.531 2.2252 -63.4138 114.3424 -159.3333 -34.5239 79.7965 23.8436 148.653 -97.0267 72.4704 -106.2301 -50.3864 130.9131 -168.9259 12.3737 111.7983 -68.962 -121.3106 57.9291 -1.3663 177.8734 -178.8841 2.5712 -0.0636 -178.6084 178.9548 -2.0359 0.1189 179.1281 -0.0211 -179.5457 178.505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.857241 0.000000 4.404372 7.520096 0.000000 4.742589 9.301230 4.764610 0.000000 4.724792 7.215597 3.832156 2.279483 0.000000 4.195447 5.551099 5.340436 8.057028 6.901110 0.000000 7.188263 6.117148 6.777965 10.592377 9.159868 3.221967 0.000000 7.856918 4.788625 7.978205 11.172902 9.535050 3.730849 2.270060 0.000000 2.593665 6.766031 2.360085 3.577063 2.653823 4.604476 7.017907 7.718528 0.000000 4.084100 5.182346 3.291466 6.683651 5.257275 2.320175 3.935029 4.781264 3.134173 0.000000 1.830159 6.272200 3.302393 4.725894 3.850973 3.336387 6.108350 6.687539 1.465755 2.519431 0.000000 1.862641 8.376095 4.421509 2.993092 3.510290 5.757736 8.668586 9.250475 2.413847 5.098741 2.638060 0.000000 2.685570 7.987947 3.121454 2.346458 2.414376 5.814753 8.375635 9.095721 1.448828 4.549794 2.511862 1.543913 0.000000 2.869732 6.323170 2.552952 5.614283 4.597755 2.887474 5.058564 6.055549 2.077344 1.465860 1.534969 3.854495 3.343672 0.000000 3.354692 6.841449 1.210104 4.527216 3.508488 4.392259 6.288140 7.299692 1.365007 2.518932 2.096301 3.577323 2.498472 1.541758 0.000000 2.768118 9.903587 5.286237 3.235344 4.550948 6.930583 9.810290 10.549034 3.700656 6.374422 3.998903 1.529824 2.538849 5.010147 4.654226 0.000000 2.753933 8.019513 5.505749 3.268569 3.569809 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0.81389 0.71957 0.71640 0.86805 0.89138 0.93510 0.10537 0.08007 0.17849 1.17430 0.81399 0.75440 0.29132 0.82542 0.88622 0.92008 0.21522 -0.24381 -0.27260 1.17457 0.81389 0.80727 0.19582 0.89363 0.80900 0.75941 0.14531 0.07865 0.15848 1.17432 0.81407 0.75311 0.48961 0.79344 0.91388 0.94005 0.20546 0.00410 0.15064 1.17424 0.81408 0.73923 0.78275 0.85636 0.85389 0.96974 0.31650 0.07354 0.27020 1.17432 0.81416 0.75678 0.64259 0.83656 0.93322 0.88529 0.31198 0.11385 0.12867 0.51424 0.14747 0.50984 0.18657 0.50980 0.16606 0.51164 0.25461 0.50964 0.23864 0.51236 0.25118 0.51028 0.24333 0.51430 0.23591 0.51348 0.25950 0.49470 0.17398 0.51200 0.23103 0.47568 0.13448 0.51248 0.20500 0.51205 0.19656 0.51096 0.21238 0.47634 0.13717 -3.8156 -1.0332 -0.2365 3.9601 -140.0454 -156.7984 -164.8258 11.9125 16.2495 5.3962 13.8445 -2.9085 -10.9359 11.9125 16.2495 5.3962 -226.9401 64.2732 21.4617 25.4938 23.6391 40.7544 28.3958 -18.9450 1.2194 21.3657 -10728.0582 -2667.3507 -1548.1496 1090.1815 -63.2180 505.0846 121.5635 -94.7072 37.7150 -1921.6819 -2034.9579 -719.6131 6.0354 -106.1467 84.9268 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 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.266015 0.000000 4.534704 6.685429 0.000000 4.966822 9.387917 4.887953 0.000000 4.782530 7.291449 4.449191 2.327776 0.000000 4.827765 6.264791 4.866824 8.590636 7.642217 0.000000 8.127767 5.861122 7.489848 11.558983 10.203299 3.470630 0.000000 7.013678 5.427516 7.484633 10.754237 9.257281 3.303743 2.322116 0.000000 2.671523 6.684514 2.431844 3.663646 2.900292 4.966425 7.914649 7.171701 0.000000 4.192332 4.715283 3.368583 6.874291 5.585979 2.330505 4.691978 4.181557 3.251409 0.000000 1.897560 6.433661 3.377941 4.848993 3.912262 4.025142 7.037365 6.018525 1.485421 2.610558 0.000000 1.951139 8.777985 4.571851 3.153819 3.446689 6.434783 9.660829 8.584468 2.471973 5.256628 2.700582 0.000000 2.816397 7.975918 3.268218 2.396841 2.493943 6.236765 9.322423 8.518195 1.460248 4.692894 2.550547 1.597795 0.000000 2.978380 5.936897 2.620880 5.780205 4.873583 2.839419 5.866748 5.301424 2.137971 1.444297 1.578094 3.993816 3.476032 0.000000 3.446456 6.329265 1.242215 4.654960 3.971115 4.224941 7.078069 6.729933 1.417971 2.587690 2.139000 3.693639 2.610270 1.573453 0.000000 2.838675 10.251872 5.376819 3.389027 4.524779 7.407800 10.776243 9.802574 3.717844 6.502713 4.050899 1.538605 2.584871 5.132058 4.717036 0.000000 2.841895 8.798030 5.685683 3.454424 3.285974 7.242095 10.248904 8.889812 3.338156 5.905965 3.349126 1.544360 2.614684 4.875441 4.724820 2.551908 0.000000 4.141444 8.052494 4.052012 1.403369 1.244092 7.444289 10.297609 9.433133 2.484126 5.606815 3.647303 2.583688 1.531881 4.618553 3.605308 3.440230 2.846842 0.000000 4.943924 5.029455 4.418783 8.176253 6.955686 1.262303 3.405741 3.111755 4.519414 1.385277 3.687353 6.314473 5.917285 2.469497 3.771262 7.467953 6.990391 6.936656 0.000000 6.392396 4.121209 5.453540 9.315250 7.845017 2.467562 2.409085 2.483364 5.729216 2.486610 4.981982 7.671140 7.176726 3.849790 4.959542 8.909111 8.204028 8.017974 1.559897 0.000000 6.757172 2.649134 5.706974 9.131439 7.369097 3.744526 3.504531 3.079979 5.755194 2.842611 5.116937 7.777685 7.196507 4.274770 5.182600 9.155118 8.080885 7.772688 2.596904 1.520529 0.000000 7.071996 5.045711 6.814926 10.527294 9.077910 2.814841 1.393486 1.247477 6.894004 3.696668 5.921585 8.571354 8.300602 4.923877 6.229262 9.768673 9.038196 9.225306 2.497667 1.532831 2.522420 0.000000 6.717006 2.644574 6.454269 9.182304 7.262058 4.429021 4.320168 3.083746 5.958441 3.443075 5.150255 7.702534 7.316992 4.726313 5.722493 9.156798 7.736369 7.783899 3.374663 2.627851 1.452201 3.112133 0.000000 7.556872 1.790710 5.718902 9.212679 7.375010 4.790426 4.374914 4.387183 6.095284 3.543949 5.772806 8.321348 7.506161 4.897749 5.434393 9.705676 8.630130 7.887931 3.591711 2.559399 1.389525 3.691331 2.365118 0.000000 7.489015 1.797673 6.969652 9.302292 7.190875 5.712258 5.495947 4.382665 6.426470 4.372678 5.821132 8.195922 7.706295 5.571768 6.308762 9.705394 8.058377 7.909021 4.577759 3.812338 2.368640 4.400067 1.382051 2.535289 0.000000 2.515506 5.910143 4.184146 5.230071 3.889553 4.356646 7.021646 5.720496 2.204399 2.798556 1.099594 3.185635 3.178720 2.295440 2.968667 4.662039 3.322416 3.930824 3.844868 4.919907 4.796253 5.781671 4.541999 5.494241 5.100360 0.000000 3.307477 8.641174 3.047532 2.473184 3.256256 6.496030 9.662626 9.077349 2.102026 5.137664 3.264940 2.217778 1.106025 3.833438 2.743238 2.580743 3.488697 2.141402 6.289950 7.601391 7.765080 8.754924 8.052391 8.024250 8.503500 4.082158 0.000000 2.957841 6.780110 3.059763 6.350822 5.755378 2.373118 5.723876 5.316053 2.882830 2.075234 2.241398 4.293768 3.994115 1.103849 2.235491 5.190697 5.348993 5.324758 2.526236 4.059495 4.822256 4.926489 5.362681 5.564573 6.364580 3.070133 4.149794 0.000000 3.055937 10.883119 6.332180 4.316841 5.347949 7.786034 11.158150 10.042083 4.551833 7.086965 4.590760 2.187653 3.553604 5.753272 5.575913 1.104113 2.763456 4.363670 7.946971 9.404667 9.687737 10.126852 9.585502 10.351241 10.179710 5.087890 3.660354 5.721296 0.000000 3.837798 10.703943 5.749994 2.742174 4.333914 8.327392 11.652752 10.702089 4.192790 7.230619 4.792848 2.176287 2.826985 5.883681 5.234313 1.105469 2.838123 3.214781 8.293265 9.687260 9.830491 10.634232 9.826345 10.266556 10.257721 5.341088 2.728126 6.051702 1.789225 0.000000 2.975190 10.442672 5.019565 3.850775 5.089912 7.110053 10.541514 9.774789 3.808125 6.406498 4.196085 2.196051 2.829318 4.974236 4.508619 1.103693 3.516200 3.927479 7.285066 8.777169 9.177793 9.642570 9.340114 9.723263 9.985948 5.005826 2.436006 4.851590 1.790192 1.793045 0.000000 2.975569 9.456221 6.547578 4.420363 4.368654 7.524142 10.542054 9.044134 4.198741 6.454156 3.904948 2.177579 3.562392 5.441674 5.523635 2.801543 1.102473 3.935289 7.400405 8.640672 8.588716 9.317500 8.149648 9.269130 8.546002 3.815158 4.340527 5.775948 2.559876 3.224480 3.787384 0.000000 3.051337 7.842737 5.548888 3.860330 2.952856 6.869136 9.651357 8.209892 3.132931 5.354330 2.988915 2.211315 2.836483 4.539106 4.514046 3.523148 1.103641 2.917237 6.466677 7.546260 7.272270 8.388172 6.824475 7.800710 7.058061 2.641479 3.884843 5.180016 3.797407 3.838275 4.378669 1.786765 0.000000 3.849240 9.359601 6.141699 2.894752 3.066095 8.227464 11.211037 9.890297 3.929963 6.753205 4.252010 2.193927 2.930106 5.721141 5.326482 2.795247 1.107188 2.641614 7.915344 9.090898 8.879857 10.002239 8.537414 9.309040 8.731342 4.232404 3.691789 6.247828 3.071950 2.632318 3.833445 1.787594 1.790873 0.000000 4.787892 3.802797 3.511435 6.831373 5.273363 3.226549 4.977669 4.443140 3.402633 1.023897 2.996209 5.576844 4.854039 2.146613 2.840624 6.922361 6.059187 5.507273 2.079021 2.587675 2.382421 3.947008 2.947088 2.815631 3.630326 2.939117 5.387275 3.000520 7.563208 7.542697 6.925808 6.700260 5.377475 6.813412 0.000000 7.019725 4.419774 5.413998 9.671645 8.296815 2.866574 2.366985 3.316205 6.145348 3.000037 5.598516 8.231283 7.586571 4.272615 5.164976 9.399528 8.894601 8.428800 2.139253 1.104864 2.158794 2.138863 3.508904 2.663649 4.519338 5.685045 7.882002 4.401168 9.969494 10.145385 9.166763 9.398695 8.288750 9.740487 3.080667 0.000000 5.840421 9.613825 5.575787 0.995704 2.416103 9.381414 12.228622 11.393564 4.416593 7.539779 5.602690 4.008797 3.274368 6.548908 5.399421 4.274581 4.024858 1.973703 8.879487 9.928171 9.616537 11.173413 9.611610 9.601405 9.595756 5.855733 3.428176 7.201197 5.122086 3.532258 4.805155 4.979442 4.318780 3.282424 7.385403 10.285832 0.000000 6.410391 3.702670 6.861592 9.368988 7.533949 4.252100 4.309374 2.541785 6.099337 3.645425 5.065791 7.564024 7.405192 4.794716 5.990511 8.988349 7.538015 7.978547 3.420051 2.918781 2.240181 2.983787 1.092266 3.389832 2.187602 4.396540 8.178731 5.308878 9.298428 9.730607 9.200840 7.809544 6.652053 8.414691 3.405669 3.955548 9.848480 0.000000 8.015208 2.508897 5.573673 9.425039 7.717209 5.048502 4.539525 5.044878 6.379332 3.903903 6.234358 8.728528 7.774750 5.177690 5.523825 10.039838 9.178474 8.166761 3.923353 2.931032 2.237886 4.141631 3.422397 1.089483 3.596238 6.119751 8.162277 5.773791 10.756511 10.569562 9.961484 9.878522 8.417699 9.821046 3.251049 2.601178 9.817842 4.404359 0.000000 7.896342 2.512199 7.745040 9.577818 7.385497 6.572726 6.394206 5.044040 6.943205 5.216434 6.313161 8.505199 8.119534 6.298675 7.015165 10.035773 8.169871 8.197404 5.488163 4.816122 3.425680 5.261212 2.234583 3.593595 1.088281 5.458694 9.000223 7.124429 10.450346 10.549449 10.422149 8.602248 7.115986 8.793542 4.487446 5.579592 9.800384 2.678531 4.629764 0.000000 8.662040 6.591476 8.379206 12.339733 10.991783 4.065715 0.996242 2.409572 8.680888 5.494898 7.702949 10.287090 10.064278 6.615873 7.909227 11.378046 10.833470 11.075379 4.173287 3.283021 4.289759 1.965738 4.891720 5.224379 6.070135 7.646575 10.425440 6.404761 11.683747 12.295293 11.153015 11.043338 10.242538 11.830033 5.823465 3.357602 13.025181 4.714522 5.455549 6.877325 0.000000 0.3078080 0.0968778 0.0845667 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= 282 282 282 282 283 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 14575 LenP2D= 44174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.72D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1935.90032288980 -1935.60330122675 0.297021663055 -1936.31199612831 -0.708694901562 -1936.20436879686 0.107627331446 -1936.49979198661 -0.295423189746 -1936.56531277831 -0.065520791704 -1936.56659893756 -0.001286159248 -1936.56692774895 -0.000328811386 -1936.56704894951 -0.000121200559 -1936.56705255665 -0.000003607147 -1936.56700530855 0.000047248105 -1936.56700467836 0.000000630192 -1936.56700579864 -0.000001120279 -1936.56700597629 -0.000000177651 -1936.56700602899 -0.000000052701 -1936.56700603267 -0.000000003684 -1936.56700603290 -0.000000000228 -1936.56700603291 -0.000000000012 -1936.56700603278 0.000000000136 -1936.56700603 19 1.931273332836e+03 -9.676466944729e+03 3.250499467543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072592. IVT= 289216 IEndB= 289216 NGot= 2818572288 MDV= 1825864997 LenX= 1825864997 LenY= 1825775752 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50117365e+00 -4.06502583e-01 -9.30304943e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 8 8 8 8 7 7 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 0.010232865 0.027330038 -0.026108670 0.004198220 -0.054655759 0.020047539 -0.013842555 0.012684434 0.054773547 -0.029844065 0.007514393 -0.006983583 0.015724106 -0.030211308 0.016343871 -0.008435451 0.018444238 -0.041914744 -0.014161018 0.020954962 0.014483417 0.029427476 -0.013187237 -0.019072845 -0.018982494 -0.013103825 -0.006947854 0.006337800 0.006419736 -0.004661003 0.001074010 -0.008523225 -0.008912603 -0.017586818 -0.004911278 -0.010432200 0.005704001 -0.006145378 0.010597317 0.040740487 -0.003676902 0.009322916 0.020829000 0.008199240 -0.023222271 -0.003805718 0.004660161 -0.000532281 -0.000749854 -0.007649426 0.002104822 -0.001442986 0.007538306 -0.007675721 -0.003666379 -0.005436245 0.037657102 0.002127846 -0.010572775 0.011806504 -0.001917318 0.037960284 0.005164433 -0.019711550 -0.006382216 0.002794560 0.000334980 -0.008419120 -0.018577977 -0.002149489 0.008586702 0.026371103 -0.000715430 0.004797498 -0.034425480 0.004784466 0.002308261 -0.005830155 -0.007531583 0.005489875 -0.000623837 -0.000960418 0.003110239 -0.005476956 0.001478256 0.000628868 -0.005367549 -0.002926744 -0.005342089 0.002682629 0.001118766 0.005205181 0.002483800 0.001253745 0.004034768 -0.002768707 0.005875102 -0.002468950 0.000841806 -0.006338333 -0.003558740 0.003090500 -0.002915932 -0.001081755 0.004369425 -0.000077903 0.001511289 0.005213858 -0.003969755 -0.009851296 0.005267395 0.000121423 0.005316553 -0.003026647 0.000647696 0.000868696 0.004739965 0.000589800 -0.003408697 -0.003439322 0.009131746 0.005022499 -0.004156104 0.054773547 0.014672489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1936.60649715809 -1936.60652322788 -0.000026069789 -1936.60652286917 0.000000358709 -1936.60652341497 -0.000000545808 -1936.60652346270 -0.000000047728 -1936.60652348208 -0.000000019382 -1936.60652348254 -0.000000000457 -1936.60652348260 -0.000000000057 -1936.60652348264 -0.000000000041 -1936.60652348 9 1.929383633978e+03 -9.557652143358e+03 3.192149818531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072592. IVT= 289216 IEndB= 289216 NGot= 2818572288 MDV= 1825864997 LenX= 1825864997 LenY= 1825775752 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= 44551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.135080 -88.095026 -18.833968 -18.822868 -18.790674 -18.778468 -18.771594 -18.754902 -14.058560 -14.052122 -10.060730 -10.053227 -10.025449 -10.024499 -9.988442 -9.987929 -9.983157 -9.975629 -9.956654 -9.947841 -9.945201 -9.945081 -9.924799 -9.909700 -9.909671 -7.736556 -7.695801 -5.758340 -5.753500 -5.748458 -5.718751 -5.715379 -5.704483 -1.040088 -1.030011 -0.984030 -0.971062 -0.961546 -0.949959 -0.922453 -0.869993 -0.826945 -0.787436 -0.753733 -0.736119 -0.682590 -0.680755 -0.668752 -0.661121 -0.645986 -0.606819 -0.585290 -0.578157 -0.556585 -0.539096 -0.537207 -0.515993 -0.509092 -0.488040 -0.483663 -0.478502 -0.462688 -0.450091 -0.440860 -0.436963 -0.431397 -0.428455 -0.419708 -0.407379 -0.397279 -0.392395 -0.389946 -0.384240 -0.381856 -0.378037 -0.373520 -0.366895 -0.361464 -0.360188 -0.356902 -0.352599 -0.347968 -0.346122 -0.340776 -0.332337 -0.328287 -0.326356 -0.322554 -0.302480 -0.297342 -0.286110 -0.256793 -0.256622 -0.252804 -0.243035 -0.238744 -0.233805 -0.227651 -0.219839 -0.211398 -0.080553 -0.074004 -0.061744 -0.059247 -0.046443 -0.034870 -0.010286 -0.004656 -0.000774 0.016361 0.032348 0.036818 0.052166 0.057365 0.066845 0.084933 0.087312 0.093384 0.099430 0.106011 0.107747 0.111998 0.118924 0.123139 0.126539 0.128706 0.131802 0.141855 0.144924 0.152175 0.155553 0.158267 0.165432 0.169265 0.173518 0.184199 0.188608 0.200459 0.206520 0.210163 0.227249 0.229062 0.234036 0.236144 0.239830 0.248203 0.259823 0.269132 0.272114 0.275509 0.279638 0.282813 0.290782 0.291878 0.294422 0.306685 0.308953 0.319662 0.321314 0.328148 0.336277 0.337580 0.343699 0.354469 0.354912 0.365695 0.367719 0.377536 0.383877 0.392186 0.394370 0.405634 0.408563 0.417275 0.424699 0.441430 0.443305 0.447148 0.453435 0.457998 0.467107 0.471577 0.481428 0.492486 0.498792 0.506706 0.510781 0.521130 0.523638 0.536102 0.542402 0.551080 0.559925 0.564835 0.579344 0.586204 0.591469 0.603031 0.613549 0.623165 0.627878 0.640891 0.657036 0.664431 0.675359 0.680087 0.693599 0.702898 0.717946 0.728712 0.737912 0.751160 0.757135 0.769048 0.774165 0.781197 0.796271 0.804004 0.814026 0.830092 0.836068 0.844983 0.852870 0.861546 0.876491 0.882712 0.889511 0.901673 0.915485 0.917416 0.937732 0.956118 0.965823 0.972440 0.986003 0.992256 1.011791 1.020994 1.032136 1.053325 1.074180 1.094509 1.095298 1.112215 1.123384 1.124923 1.148769 1.154654 1.166134 1.180946 1.231092 1.242700 1.252729 1.306163 1.334381 1.353687 1.380749 1.495589 1.549695 1.614301 1.636031 1.648067 1.681453 1.711998 1.721963 5.070633 5.096635 5.145849 5.154791 5.197525 5.246032 7.338328 7.437773 22.317537 22.366236 22.428650 22.435250 22.469338 22.479829 22.502751 22.526432 22.581536 22.624689 22.628240 22.633264 22.640464 22.659803 22.695827 31.482600 31.505040 41.443102 41.446410 41.514114 41.520283 41.524023 41.552411 191.582935 191.679733 121.096091 121.096094 29.115926 29.115903 29.116651 29.116867 29.117020 29.117221 22.044142 22.044461 15.956472 15.957374 15.957318 15.956072 15.957772 15.957072 15.961454 15.956481 15.954441 15.954243 15.955325 15.955347 15.954776 15.955536 15.956212 18.392021 18.393039 17.454363 17.460392 17.469959 17.454386 17.458845 17.473589 2.510165 2.512198 2.415945 2.484781 2.855394 2.855695 2.048604 2.119723 1.679985 1.502300 1.670491 1.743777 1.890418 1.788223 1.777079 1.761686 1.354272 1.822875 1.867118 1.924732 1.639058 1.629851 1.517159 1.562743 1.587808 1.378325 1.392529 1.363964 1.605258 1.420770 1.467030 1.580928 2.130139 1.856370 2.205311 1.236012 1.649817 1.591413 1.593991 1.438793 1.594662 1.918983 1.745459 1.721623 1.646099 1.509461 1.830118 1.803349 1.672741 1.685137 1.665208 1.622320 1.352971 1.592241 1.973974 2.006298 2.154696 2.410438 2.209514 2.325299 2.062106 2.086323 2.075247 1.542374 2.199849 2.042849 1.926886 2.292856 1.962845 2.092026 2.118810 2.150645 2.025647 2.011676 2.115450 1.638992 1.631223 1.798390 1.896997 1.688719 1.552738 1.524810 1.326248 1.634826 1.307110 1.301221 1.530469 1.650170 1.564497 1.546336 1.675287 2.137755 1.755956 1.489078 1.786025 1.454826 1.375217 1.618171 1.616714 1.397685 1.499548 1.567832 1.508240 1.337760 1.231901 1.507465 1.546656 2.165441 1.850427 1.802728 1.752306 1.545148 1.990230 1.781488 1.555469 1.500867 1.704730 1.801917 1.552646 1.906386 1.893138 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0.74425 0.05062 0.05303 0.15274 1.17422 0.81393 0.71961 0.71805 0.86167 0.87977 0.93058 0.09445 0.03670 0.19179 1.17436 0.81402 0.74945 0.37738 0.81538 0.88075 0.90234 0.25572 -0.22587 -0.24751 1.17468 0.81391 0.80782 0.24754 0.80114 0.75346 0.86308 0.13505 0.12691 0.07673 1.17438 0.81408 0.75328 0.50483 0.78257 0.89782 0.93861 0.22263 -0.03991 0.17381 1.17439 0.81409 0.73755 0.80840 0.82430 0.81483 0.96676 0.31215 0.09567 0.23348 1.17444 0.81416 0.75297 0.67505 0.81725 0.94765 0.82910 0.30872 0.13129 0.09835 0.51229 0.17660 0.50590 0.20163 0.50001 0.18905 0.50851 0.26079 0.50584 0.25092 0.50849 0.25056 0.50837 0.24924 0.51014 0.23838 0.50927 0.26885 0.48598 0.16548 0.50456 0.20333 0.47112 0.14133 0.50549 0.20167 0.50679 0.20349 0.50669 0.22211 0.47133 0.14503 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 S S O O O O O O N N 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 0.225635 0.301416 -0.171396 -0.413427 -0.199186 -0.241677 -0.400602 -0.222475 -0.123886 -0.366423 -0.456118 -0.161919 -0.075008 -0.170690 0.097557 -0.688107 -0.656186 0.159178 0.222340 -0.420762 0.503967 0.199679 -0.222082 -0.781624 -0.548966 0.311110 0.292469 0.310943 0.230704 0.243240 0.240955 0.242386 0.251474 0.221887 0.348540 0.292109 0.387550 0.292842 0.289718 0.271194 0.383642 0.00000 -9.64233049e-01 -1.19330653e+00 -5.04180114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4508 -3.0331 -1.2815 4.1047 -125.6127 -166.5248 -167.5380 3.4926 11.3820 2.7639 27.6125 -13.2996 -14.3128 3.4926 11.3820 2.7639 -111.2097 17.6847 14.0012 6.7221 9.7173 3.7056 2.7955 -14.6106 -2.4172 15.0047 -10404.4646 -2879.0589 -1606.3293 919.4505 -513.6485 120.1755 320.7159 -356.4748 263.0900 -2117.0455 -2235.1267 -732.9284 0.7052 -276.4456 16.8000 0 -1936.6065235 7.59E-9 8.876E-6 20.5291826,-9.8879461,-10.6412365,2.5966563,8.4622323,2.0548704 C01 [X(C15H16N2O6S2)] -0.964233 -1.1933065 -0.5041801 @ -0.000005891 -0.000007870 0.000000471 -0.000005540 0.000008571 0.000002354 0.000003477 0.000005275 0.000000053 0.000002906 0.000002681 0.000006860 -0.000001817 0.000003060 0.000008773 0.000003838 0.000031690 -0.000018476 0.000000662 -0.000002634 -0.000002500 0.000001439 -0.000008003 -0.000006603 0.000013641 -0.000004660 0.000001352 0.000027093 0.000003808 -0.000018351 0.000001015 0.000015552 0.000002832 0.000003632 -0.000003305 0.000000771 -0.000011615 0.000007103 0.000002350 -0.000014894 -0.000001083 -0.000012575 -0.000015320 -0.000001127 0.000000163 0.000002398 -0.000000322 -0.000001764 -0.000002089 -0.000000238 0.000002806 -0.000000346 0.000002320 -0.000000524 0.000003448 -0.000050797 0.000024524 -0.000026861 0.000011688 0.000011240 -0.000003421 -0.000001231 0.000003522 -0.000000297 0.000003232 -0.000018520 0.000011865 -0.000003651 -0.000000917 -0.000000581 0.000005486 -0.000001196 -0.000009471 -0.000002454 0.000004770 0.000004671 -0.000002600 0.000005718 0.000003097 0.000004525 -0.000000295 0.000006623 0.000000190 -0.000004087 -0.000000772 -0.000001863 -0.000001428 -0.000000056 0.000001254 0.000000479 0.000000935 -0.000000540 -0.000003135 0.000000848 -0.000005061 0.000000693 -0.000001637 -0.000003019 0.000001982 -0.000000032 -0.000000739 0.000003530 -0.000002020 0.000000692 0.000003079 0.000006272 -0.000002969 -0.000006017 -0.000001319 0.000004227 0.000004851 -0.000002180 -0.000003411 0.000000961 0.000006806 0.000002141 0.000001532 0.000002453 -0.000003870 0.000006443 -0.000000958 -0.000002050 -0.000005722 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000005471 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H16N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.30029999999977 0 1 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29261.inp" -scrdir="/scratch/" chk=000005471-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005471 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000069 0.090730 0.026953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.633805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2499.5121395217 298 688 298 100 100 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 41 41 41 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 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.266014 0.000000 4.534704 6.685429 0.000000 4.966822 9.387917 4.887954 0.000000 4.782529 7.291449 4.449191 2.327777 0.000000 4.827765 6.264790 4.866824 8.590636 7.642217 0.000000 8.127766 5.861123 7.489848 11.558983 10.203298 3.470630 0.000000 7.013678 5.427516 7.484633 10.754237 9.257281 3.303744 2.322117 0.000000 2.671523 6.684514 2.431844 3.663647 2.900291 4.966425 7.914649 7.171701 0.000000 4.192331 4.715284 3.368583 6.874291 5.585979 2.330504 4.691978 4.181557 3.251409 0.000000 1.897560 6.433661 3.377941 4.848993 3.912262 4.025142 7.037364 6.018525 1.485421 2.610558 0.000000 1.951138 8.777985 4.571851 3.153820 3.446689 6.434782 9.660829 8.584468 2.471973 5.256628 2.700582 0.000000 2.816397 7.975918 3.268218 2.396841 2.493943 6.236766 9.322423 8.518195 1.460248 4.692895 2.550547 1.597794 0.000000 2.978379 5.936897 2.620881 5.780205 4.873583 2.839419 5.866748 5.301424 2.137971 1.444297 1.578093 3.993815 3.476032 0.000000 3.446456 6.329264 1.242215 4.654960 3.971115 4.224941 7.078069 6.729933 1.417971 2.587690 2.139000 3.693638 2.610271 1.573453 0.000000 2.838675 10.251873 5.376819 3.389027 4.524779 7.407800 10.776243 9.802575 3.717845 6.502714 4.050900 1.538605 2.584871 5.132058 4.717037 0.000000 2.841895 8.798030 5.685683 3.454423 3.285973 7.242096 10.248905 8.889812 3.338157 5.905966 3.349127 1.544361 2.614683 4.875442 4.724820 2.551908 0.000000 4.141444 8.052493 4.052012 1.403370 1.244092 7.444289 10.297608 9.433133 2.484125 5.606815 3.647303 2.583688 1.531880 4.618552 3.605308 3.440230 2.846842 0.000000 4.943923 5.029456 4.418783 8.176253 6.955686 1.262302 3.405740 3.111755 4.519414 1.385277 3.687353 6.314473 5.917286 2.469497 3.771262 7.467953 6.990391 6.936656 0.000000 6.392395 4.121209 5.453539 9.315250 7.845017 2.467561 2.409086 2.483364 5.729216 2.486610 4.981981 7.671140 7.176725 3.849789 4.959541 8.909111 8.204028 8.017974 1.559897 0.000000 6.757172 2.649134 5.706974 9.131440 7.369096 3.744526 3.504532 3.079979 5.755194 2.842611 5.116936 7.777684 7.196507 4.274770 5.182600 9.155118 8.080885 7.772687 2.596905 1.520530 0.000000 7.071995 5.045712 6.814926 10.527295 9.077910 2.814841 1.393486 1.247478 6.894004 3.696667 5.921585 8.571353 8.300602 4.923877 6.229262 9.768673 9.038197 9.225306 2.497667 1.532831 2.522420 0.000000 6.717006 2.644574 6.454269 9.182304 7.262057 4.429021 4.320168 3.083746 5.958440 3.443076 5.150254 7.702534 7.316992 4.726312 5.722493 9.156798 7.736369 7.783898 3.374663 2.627852 1.452201 3.112134 0.000000 7.556872 1.790710 5.718902 9.212679 7.375011 4.790426 4.374914 4.387183 6.095285 3.543949 5.772806 8.321348 7.506162 4.897749 5.434393 9.705677 8.630131 7.887931 3.591712 2.559400 1.389526 3.691331 2.365118 0.000000 7.489016 1.797673 6.969652 9.302293 7.190875 5.712258 5.495947 4.382664 6.426470 4.372679 5.821132 8.195922 7.706295 5.571769 6.308762 9.705395 8.058378 7.909021 4.577760 3.812339 2.368639 4.400068 1.382051 2.535289 0.000000 2.515505 5.910143 4.184146 5.230071 3.889553 4.356646 7.021646 5.720496 2.204399 2.798556 1.099594 3.185635 3.178720 2.295440 2.968666 4.662039 3.322417 3.930824 3.844868 4.919907 4.796253 5.781671 4.541999 5.494241 5.100361 0.000000 3.307478 8.641174 3.047533 2.473185 3.256256 6.496031 9.662626 9.077349 2.102026 5.137665 3.264941 2.217777 1.106025 3.833438 2.743239 2.580743 3.488697 2.141403 6.289950 7.601391 7.765080 8.754924 8.052392 8.024251 8.503501 4.082158 0.000000 2.957840 6.780111 3.059764 6.350823 5.755378 2.373119 5.723876 5.316053 2.882830 2.075234 2.241398 4.293767 3.994116 1.103850 2.235492 5.190697 5.348993 5.324758 2.526236 4.059495 4.822256 4.926489 5.362682 5.564574 6.364581 3.070133 4.149794 0.000000 3.055937 10.883119 6.332180 4.316841 5.347949 7.786034 11.158149 10.042083 4.551832 7.086964 4.590760 2.187652 3.553603 5.753272 5.575913 1.104112 2.763456 4.363669 7.946971 9.404667 9.687737 10.126852 9.585501 10.351241 10.179710 5.087889 3.660353 5.721295 0.000000 3.837799 10.703942 5.749994 2.742173 4.333913 8.327392 11.652752 10.702089 4.192789 7.230618 4.792848 2.176287 2.826984 5.883681 5.234312 1.105470 2.838122 3.214780 8.293265 9.687259 9.830491 10.634232 9.826344 10.266556 10.257721 5.341088 2.728126 6.051701 1.789225 0.000000 2.975191 10.442673 5.019566 3.850775 5.089912 7.110053 10.541514 9.774789 3.808126 6.406498 4.196085 2.196050 2.829318 4.974236 4.508620 1.103693 3.516200 3.927479 7.285067 8.777169 9.177793 9.642571 9.340114 9.723264 9.985948 5.005826 2.436006 4.851590 1.790191 1.793045 0.000000 2.975569 9.456221 6.547579 4.420363 4.368654 7.524143 10.542054 9.044134 4.198741 6.454156 3.904949 2.177580 3.562392 5.441674 5.523635 2.801544 1.102474 3.935289 7.400406 8.640672 8.588716 9.317500 8.149648 9.269130 8.546003 3.815158 4.340527 5.775948 2.559876 3.224480 3.787384 0.000000 3.051337 7.842737 5.548888 3.860329 2.952855 6.869136 9.651357 8.209892 3.132931 5.354330 2.988915 2.211315 2.836482 4.539105 4.514045 3.523148 1.103641 2.917236 6.466677 7.546260 7.272270 8.388172 6.824474 7.800710 7.058061 2.641479 3.884843 5.180016 3.797407 3.838275 4.378669 1.786765 0.000000 3.849240 9.359601 6.141700 2.894752 3.066095 8.227464 11.211037 9.890297 3.929963 6.753206 4.252010 2.193928 2.930106 5.721140 5.326483 2.795247 1.107188 2.641614 7.915344 9.090897 8.879857 10.002239 8.537414 9.309040 8.731343 4.232404 3.691789 6.247828 3.071950 2.632317 3.833445 1.787593 1.790873 0.000000 4.787891 3.802797 3.511435 6.831373 5.273363 3.226549 4.977669 4.443140 3.402634 1.023898 2.996208 5.576843 4.854039 2.146613 2.840624 6.922361 6.059188 5.507273 2.079021 2.587675 2.382421 3.947009 2.947088 2.815631 3.630326 2.939117 5.387275 3.000521 7.563208 7.542696 6.925808 6.700260 5.377475 6.813412 0.000000 7.019724 4.419774 5.413998 9.671645 8.296815 2.866573 2.366985 3.316205 6.145348 3.000037 5.598516 8.231283 7.586571 4.272615 5.164975 9.399528 8.894601 8.428799 2.139253 1.104864 2.158795 2.138863 3.508904 2.663649 4.519337 5.685045 7.882002 4.401168 9.969493 10.145384 9.166763 9.398695 8.288750 9.740487 3.080668 0.000000 5.840422 9.613825 5.575787 0.995703 2.416104 9.381414 12.228622 11.393564 4.416593 7.539779 5.602690 4.008797 3.274368 6.548908 5.399421 4.274581 4.024858 1.973703 8.879488 9.928171 9.616537 11.173414 9.611610 9.601406 9.595757 5.855733 3.428176 7.201198 5.122085 3.532257 4.805155 4.979442 4.318780 3.282424 7.385403 10.285832 0.000000 6.410391 3.702671 6.861592 9.368989 7.533949 4.252100 4.309375 2.541785 6.099337 3.645426 5.065790 7.564024 7.405192 4.794716 5.990511 8.988349 7.538015 7.978547 3.420052 2.918782 2.240181 2.983788 1.092266 3.389833 2.187602 4.396540 8.178731 5.308878 9.298428 9.730607 9.200840 7.809544 6.652053 8.414691 3.405669 3.955547 9.848480 0.000000 8.015208 2.508898 5.573672 9.425040 7.717209 5.048501 4.539526 5.044878 6.379332 3.903904 6.234357 8.728528 7.774750 5.177690 5.523825 10.039838 9.178474 8.166761 3.923353 2.931032 2.237886 4.141631 3.422398 1.089483 3.596238 6.119751 8.162277 5.773791 10.756511 10.569561 9.961484 9.878523 8.417699 9.821046 3.251049 2.601178 9.817842 4.404360 0.000000 7.896342 2.512199 7.745040 9.577818 7.385497 6.572726 6.394206 5.044040 6.943206 5.216434 6.313161 8.505199 8.119534 6.298675 7.015165 10.035773 8.169871 8.197404 5.488164 4.816123 3.425679 5.261213 2.234583 3.593595 1.088281 5.458694 9.000224 7.124430 10.450346 10.549449 10.422150 8.602248 7.115986 8.793542 4.487446 5.579592 9.800384 2.678532 4.629764 0.000000 8.662039 6.591475 8.379205 12.339733 10.991783 4.065715 0.996242 2.409572 8.680888 5.494898 7.702948 10.287089 10.064279 6.615873 7.909227 11.378046 10.833470 11.075378 4.173287 3.283021 4.289759 1.965737 4.891720 5.224378 6.070135 7.646575 10.425440 6.404761 11.683747 12.295293 11.153015 11.043338 10.242538 11.830033 5.823465 3.357602 13.025181 4.714522 5.455549 6.877325 0.000000 C15H16N2O6S2 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 0 368.30029999999977 AuxInfo=1/0/N:16,17,23,25,24,21,20,14,13,19,15,11,22,18,12,10,9,6,3,7,8,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:41SSO1OO1O1OO1NNCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9;s1;s9s12;s10s11;s3s9s14;s12;s12;s4s5s13;s6s10;s19;s20;s7s8s20;s21;s2s21;s2s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s10;s20;s4;s23;s24;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3078079 0.0968778 0.0845667 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= 18145 NPrTT= 91522 LenC2= 14575 LenP2D= 44174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.72D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1935.95963110751 -1935.49529498352 0.464336123987 -1936.29178658176 -0.796491598234 -1936.34205593237 -0.050269350611 -1936.59368465453 -0.251628722165 -1936.60320464904 -0.009519994505 -1936.60586623603 -0.002661586987 -1936.60621667206 -0.000350436037 -1936.60633355647 -0.000116884407 -1936.60633766436 -0.000004107890 -1936.60656373326 -0.000226068902 -1936.60656340646 0.000000326803 -1936.60656418078 -0.000000774319 -1936.60656457969 -0.000000398914 -1936.60656463319 -0.000000053500 -1936.60656463969 -0.000000006492 -1936.60656464004 -0.000000000355 -1936.60656464010 -0.000000000064 -1936.60656464022 -0.000000000121 -1936.60656464 19 1.929383534385e+03 -9.557651802503e+03 3.192149563957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073080. IVT= 289704 IEndB= 289704 NGot= 2818572288 MDV= 1825864509 LenX= 1825864509 LenY= 1825775264 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= 44551 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005795758. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 3.97D+02 5.31D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.82D+02 3.08D+00. 123 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.19D+00 1.02D-01. 123 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.66D-03 6.77D-03. 104 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 4.40D-07 4.67D-05. 21 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.94D-11 6.02D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 8.09D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.931 10.437 228.930 -11.212 2.842 189.818 357.374 15.831 462.959 -24.196 14.839 408.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3555.900S 2017-04-14T04:29:18.000+02:00 -88.13509 -88.09504 -18.83396 -18.82287 -18.79066 -18.77848 -18.77159 -18.75490 -14.05856 -14.05212 -10.06073 -10.05323 -10.02544 -10.02450 -9.98845 -9.98794 -9.98317 -9.97563 -9.95666 -9.94784 -9.94520 -9.94508 -9.92480 -9.90970 -9.90966 -7.73657 -7.69582 -5.75835 -5.75351 -5.74847 -5.71877 -5.71539 -5.70450 -1.04008 -1.03002 -0.98403 -0.97106 -0.96154 -0.94996 -0.92246 -0.86999 -0.82695 -0.78744 -0.75373 -0.73612 -0.68259 -0.68076 -0.66875 -0.66112 -0.64598 -0.60682 -0.58529 -0.57816 -0.55658 -0.53910 -0.53721 -0.51599 -0.50909 -0.48804 -0.48366 -0.47850 -0.46269 -0.45009 -0.44086 -0.43696 -0.43139 -0.42846 -0.41971 -0.40737 -0.39728 -0.39239 -0.38994 -0.38424 -0.38185 -0.37803 -0.37352 -0.36689 -0.36147 -0.36019 -0.35690 -0.35260 -0.34797 -0.34612 -0.34078 -0.33234 -0.32828 -0.32636 -0.32256 -0.30248 -0.29734 -0.28611 -0.25679 -0.25662 -0.25281 -0.24304 -0.23874 -0.23380 -0.22766 -0.21984 -0.21141 -0.08056 -0.07401 -0.06174 -0.05925 -0.04645 -0.03487 -0.01029 -0.00466 -0.00077 0.01636 0.03235 0.03682 0.05219 0.05739 0.06684 0.08493 0.08732 0.09338 0.09943 0.10602 0.10777 0.11200 0.11892 0.12315 0.12655 0.12870 0.13180 0.14189 0.14492 0.15218 0.15556 0.15827 0.16547 0.16927 0.17353 0.18423 0.18863 0.20047 0.20655 0.21017 0.22723 0.22906 0.23405 0.23615 0.23985 0.24823 0.25988 0.26914 0.27218 0.27552 0.27963 0.28284 0.29079 0.29188 0.29444 0.30669 0.30896 0.31969 0.32133 0.32816 0.33627 0.33759 0.34375 0.35448 0.35491 0.36574 0.36772 0.37754 0.38392 0.39219 0.39439 0.40564 0.40857 0.41726 0.42468 0.44142 0.44331 0.44715 0.45343 0.45801 0.46710 0.47156 0.48142 0.49248 0.49880 0.50669 0.51078 0.52111 0.52364 0.53610 0.54239 0.55109 0.55992 0.56484 0.57935 0.58621 0.59146 0.60304 0.61355 0.62314 0.62787 0.64091 0.65704 0.66444 0.67536 0.68010 0.69361 0.70290 0.71793 0.72871 0.73790 0.75117 0.75712 0.76907 0.77417 0.78120 0.79624 0.80401 0.81405 0.83010 0.83606 0.84502 0.85285 0.86154 0.87650 0.88273 0.88954 0.90168 0.91550 0.91742 0.93772 0.95613 0.96583 0.97247 0.98605 0.99227 1.01179 1.02100 1.03214 1.05334 1.07417 1.09449 1.09531 1.11222 1.12339 1.12492 1.14878 1.15468 1.16615 1.18098 1.23111 1.24270 1.25273 1.30617 1.33438 1.35371 1.38078 1.49561 1.54971 1.61432 1.63602 1.64804 1.68145 1.71199 1.72196 5.07063 5.09663 5.14583 5.15478 5.19753 5.24606 7.33833 7.43775 22.31753 22.36623 22.42865 22.43525 22.46934 22.47982 22.50275 22.52643 22.58153 22.62469 22.62824 22.63326 22.64046 22.65980 22.69582 31.48260 31.50504 41.44310 41.44642 41.51412 41.52028 41.52403 41.55241 191.58293 191.67972 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 S S O O O O O O N N 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 0.225426 0.301460 -0.171348 -0.413369 -0.199173 -0.241837 -0.400624 -0.222462 -0.124106 -0.366601 -0.455687 -0.162227 -0.074878 -0.170567 0.097527 -0.688062 -0.655916 0.159049 0.222843 -0.421034 0.503949 0.199696 -0.222081 -0.781575 -0.548952 0.311028 0.292513 0.310861 0.230709 0.243245 0.240965 0.242343 0.251414 0.221856 0.348538 0.292179 0.387537 0.292857 0.289688 0.271179 0.383641 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 25 S S O O O O O O N N C C C C C C C C C C C C C C C 0.225426 0.301460 -0.171348 -0.025832 -0.199173 -0.241837 -0.016983 -0.222462 -0.124106 -0.018063 -0.144659 -0.162227 0.217635 0.140294 0.097527 0.026856 0.059697 0.159049 0.222843 -0.128855 0.503949 0.199696 0.070775 -0.491887 -0.277773 0.00000 1.00137607e+00 9.89050476e-01 -7.90930203e-01 2.46931231e+02 1.04367296e+01 2.28930269e+02 -1.12124971e+01 2.84165644e+00 1.89818321e+02 -5.4639 -0.0008 0.0012 0.0014 4.9987 8.0854 14.8523 22.0566 25.6441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9634 21.9447 25.6137 35.0096 41.9904 52.4179 56.5350 59.3085 64.0194 101.6285 117.6025 126.0109 146.8932 155.3357 172.6549 210.5561 225.5678 239.4053 253.2290 272.4622 285.0853 289.9274 293.0808 312.4152 323.7866 342.2377 359.1903 382.7109 398.4582 438.2811 444.2026 471.3977 516.0070 531.2211 546.1922 561.7706 568.2252 590.1809 609.9623 622.0617 637.0964 650.8508 662.4969 687.9743 698.3413 702.6165 720.9257 733.0468 763.2864 774.9515 791.3364 800.9516 806.9675 832.5396 848.9801 886.8531 905.3932 909.9940 938.8602 946.9669 948.5609 959.2508 982.0907 990.0580 1010.0934 1038.7011 1052.7955 1066.3267 1099.7106 1118.0941 1128.4399 1152.1530 1155.1086 1185.0713 1187.3953 1198.3459 1214.0757 1219.3965 1223.3924 1233.3002 1248.7871 1252.7300 1280.2391 1289.6448 1316.1155 1335.5217 1359.2967 1379.1224 1387.0984 1404.0882 1456.5731 1457.7550 1463.1841 1478.4225 1479.7234 1481.1608 1544.6732 1616.9138 1669.2651 1678.8361 1730.9298 2981.8742 2988.0508 3026.3091 3040.1360 3056.9221 3076.8030 3082.3584 3085.9866 3095.6071 3105.8047 3187.9866 3222.8314 3241.5347 3509.5924 3514.0359 3515.2939 8.4743 10.0024 6.8673 7.0881 7.9959 7.4249 5.6686 9.5287 5.8625 8.5137 9.2402 6.8066 7.5080 6.6925 6.9688 2.5522 3.3516 1.4292 2.9893 5.4933 3.2644 1.3136 7.7201 7.5436 8.7462 4.1699 4.2982 3.7817 6.7616 5.6676 4.3121 4.3951 3.7912 3.1819 4.5169 5.0972 4.9360 3.3579 4.7453 1.5399 1.1687 3.2851 1.8990 3.7474 2.3201 1.7833 6.8613 6.5999 3.0374 3.1238 2.7678 4.9819 5.2956 4.6586 4.5480 5.1022 4.7705 1.3692 2.0019 1.8509 4.4730 3.3022 4.6661 3.9388 1.3432 2.7882 2.3300 2.5687 1.1068 2.1006 1.7787 1.6083 1.2659 1.9844 1.6895 2.2942 1.4540 1.4708 1.6799 2.1039 1.7560 1.3723 1.6454 4.1310 1.7740 2.3270 1.5137 2.7795 1.1937 1.1940 6.9607 1.0493 1.0469 1.0555 1.1057 1.7078 5.9278 8.7371 8.8425 9.0788 12.6923 1.0382 1.0357 1.0843 1.0831 1.0843 1.0964 1.0899 1.0993 1.1007 1.1003 1.0926 1.0957 1.1006 1.0639 1.0778 1.0642 0.0008 0.0028 0.0027 0.0051 0.0083 0.0120 0.0107 0.0197 0.0142 0.0518 0.0753 0.0637 0.0954 0.0951 0.1224 0.0667 0.1005 0.0483 0.1129 0.2403 0.1563 0.0651 0.3907 0.4338 0.5402 0.2878 0.3267 0.3263 0.6325 0.6414 0.5013 0.5754 0.5948 0.5290 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