Gaussian 09 GINC-KIMIK2074 CBGUSER 000271830 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.2753999999997 0 1 AuxInfo=1/0/N:27,26,17,16,25,23,24,20,21,15,14,22,11,9,13,19,10,8,12,18,7,5,6,4,2,3,1/E:(6,7)(8,9)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1/rA:47SOOOO1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;;s8;s2s8;s8;s2s9;s3;s10s13;s11s13;s9;s11;s4s7s12;s1;s19;s19;;s20s22;s21s22;s4;s22;s25;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11034.inp" -scrdir="/scratch/" chk=000271830.chk nprocshared=4 mem=3GB #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 000271830 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 R49 1 1 1 1 2 2 3 4 4 7 8 8 8 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 22 23 24 25 25 25 26 26 26 27 27 27 3 5 6 19 10 12 13 18 25 18 9 10 11 12 16 14 15 17 18 14 15 28 29 30 31 32 33 34 35 20 21 23 36 24 37 23 24 26 38 39 27 40 41 42 43 44 45 46 47 1.7367 1.4355 1.4328 1.7052 1.3832 1.4268 1.361 1.3702 1.4648 1.2156 1.4462 1.4284 1.4147 1.3802 1.4727 1.396 1.3901 1.4896 1.457 1.3937 1.4221 1.091 1.0875 1.1085 1.1003 1.1002 1.1006 1.1009 1.0985 1.4017 1.403 1.3938 1.097 1.3922 1.097 1.4061 1.4081 1.4902 1.0892 1.0893 1.5142 1.1042 1.1058 1.1013 1.1015 1.0988 1.0956 1.0983 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 3 3 3 5 5 6 10 1 18 9 9 10 8 8 12 2 2 8 8 8 15 2 2 9 3 3 14 10 10 13 11 11 13 9 9 9 30 30 31 11 11 11 33 33 34 4 4 7 1 1 20 19 19 23 19 19 24 23 23 24 20 20 22 21 21 22 4 4 4 27 27 40 22 22 22 42 42 43 25 25 25 45 45 46 1 1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 6 19 6 19 19 12 13 25 10 11 11 12 16 16 8 14 14 15 17 17 9 18 18 14 15 15 13 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 7 12 12 20 21 21 23 36 36 24 37 37 24 26 26 22 38 38 22 39 39 27 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 106.2928 104.6292 97.0309 121.3584 111.9859 112.0693 104.6061 123.708 117.4634 105.7685 135.5882 118.6431 106.3555 127.6505 125.994 111.317 124.1331 124.5494 118.1527 120.8331 121.014 111.9527 116.1428 131.9044 123.158 113.5049 123.3131 114.5269 121.1494 124.2997 120.8118 121.4203 117.7678 111.6315 111.6384 111.6661 107.0117 107.0132 107.6111 111.1521 111.0635 112.9264 107.1193 107.1684 107.1186 122.6519 110.8309 126.5139 120.1531 120.0519 119.7948 120.2216 120.0463 119.7311 120.1818 120.0197 119.7973 119.5146 120.7098 119.7756 120.1261 119.7886 120.0853 120.1607 119.9277 119.9115 109.8398 108.6914 100.3586 112.7774 113.3343 111.0553 111.4522 111.3348 113.2185 106.7696 106.8517 106.8479 111.568 111.3799 111.1232 107.8679 107.6312 107.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 3 3 5 5 6 6 12 12 10 10 1 1 25 25 18 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 8 12 12 12 2 2 8 8 8 8 17 17 8 8 8 15 15 15 2 2 9 9 3 3 15 15 3 3 14 14 1 1 21 21 1 1 20 20 19 19 36 36 19 19 37 37 24 24 26 26 23 23 26 26 23 23 23 24 24 24 4 4 4 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 3 3 3 19 19 19 19 19 19 10 10 12 12 13 13 18 18 25 25 25 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 13 13 13 20 21 20 21 20 21 8 14 9 18 14 15 7 12 27 40 41 12 16 12 16 2 14 2 14 15 17 15 17 2 18 2 18 30 31 32 30 31 32 13 28 13 28 13 29 13 29 33 34 35 33 34 35 4 7 4 7 10 28 10 28 11 29 11 29 23 36 23 36 24 37 24 37 22 38 22 38 22 39 22 39 20 38 20 38 21 39 21 39 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 54.4156 -75.1248 169.8226 88.8398 -90.9797 -160.3891 19.7914 -20.1014 160.0791 -0.101 -179.8602 0.0288 -179.9012 -22.2542 159.4771 -1.9211 178.6951 -77.4707 46.3477 162.9244 -0.1088 179.8852 179.7218 -0.2843 0.1334 179.8913 -179.7315 0.0265 179.913 0.0678 -0.2728 179.882 0.0517 179.9673 -179.9424 -0.0268 -179.7683 -60.0385 60.4809 0.2246 119.9544 -119.5262 -179.8563 1.8504 0.4161 -177.8772 0.0632 -179.8324 179.9081 0.0125 -58.972 60.1875 -179.4561 121.1873 -119.6533 0.7031 -1.0413 179.6043 179.0459 -0.3085 -178.7379 -0.506 -0.6377 177.5942 178.6908 -1.4099 0.4251 -179.6756 -179.97 0.4032 -0.15 -179.7768 179.9769 -0.4116 0.1567 179.7683 0.1475 -179.9069 179.7755 -0.2789 -0.1609 179.9146 -179.7733 0.3021 -0.15 179.9046 179.8616 -0.0838 0.1568 -179.9186 -179.8547 0.0699 121.5515 -119.3517 1.0547 -58.4368 60.66 -178.9336 -170.2427 -49.6417 69.634 68.3573 -171.0418 -51.7661 -58.9074 61.6935 -179.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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 47 47 47 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= 21321 NPrTT= 108506 LenC2= 15850 LenP2D= 47679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.13D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00575 0.00620 0.00827 0.00837 0.00893 0.00904 0.01127 0.01320 0.01499 0.01555 0.01567 0.01606 0.01698 0.01730 0.01802 0.01904 0.01912 0.01984 0.02000 0.02024 0.02059 0.02070 0.02073 0.02087 0.02100 0.02107 0.02126 0.02137 0.02153 0.02208 0.02262 0.05106 0.05592 0.05841 0.05921 0.06825 0.07198 0.07225 0.07288 0.07309 0.07449 0.07485 0.08867 0.10804 0.11849 0.13753 0.14458 0.15190 0.15533 0.15890 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16014 0.16018 0.16029 0.16133 0.16567 0.19530 0.20102 0.22004 0.22340 0.23162 0.23540 0.23780 0.24180 0.24747 0.24945 0.25000 0.25000 0.25001 0.25006 0.25010 0.25019 0.25048 0.25214 0.25465 0.26027 0.26509 0.30339 0.30980 0.32741 0.33056 0.33239 0.33457 0.33472 0.33527 0.33557 0.33594 0.33616 0.33649 0.33657 0.33755 0.33832 0.33857 0.34017 0.34020 0.34134 0.34234 0.34704 0.34887 0.34903 0.35106 0.35294 0.35990 0.37244 0.37534 0.39037 0.40596 0.41055 0.41337 0.41819 0.42514 0.44691 0.44756 0.44898 0.45694 0.45750 0.46157 0.46893 0.48312 0.49146 0.50218 0.51300 0.56239 0.95608 1.03343 RFO step: Lambda=-1.96221657D-06. 1 2 3 0.00248053 0.00000460 0.00000000 0.00000137 0.00000064 0.00000064 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 R47 R48 R49 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 A80 A81 A82 A83 A84 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 3.88220 3.07617 3.07648 3.53272 2.65130 2.68591 2.60339 2.62850 2.82796 2.38606 2.74999 2.70498 2.71389 2.64588 2.84583 2.63651 2.65392 2.86592 2.77764 2.68699 2.71674 2.06306 2.06896 2.07835 2.08880 2.08899 2.08912 2.08890 2.08302 2.65173 2.65565 2.66999 2.06814 2.66447 2.06801 2.68206 2.68735 2.86715 2.07039 2.07136 2.89351 2.08665 2.08144 2.08961 2.08999 2.08375 2.08997 2.08513 2.08384 1.88389 1.91866 1.68566 2.10302 1.91703 1.90951 1.84019 2.00828 2.02596 1.85775 2.34780 2.07763 1.85062 2.23166 2.20090 1.92738 2.17608 2.17972 2.04107 2.13848 2.10363 1.94884 2.06039 2.27395 2.08544 2.08091 2.11637 2.01450 2.15307 2.11560 2.13657 2.10078 2.04583 1.92925 1.93572 1.93524 1.89613 1.89560 1.87021 1.94884 1.94531 1.93329 1.86959 1.88300 1.88065 2.16061 1.95496 2.16761 2.06210 2.06321 2.15787 2.05185 2.10586 2.12531 2.05175 2.10629 2.12498 2.07249 2.11122 2.09947 2.11591 2.08027 2.08700 2.11645 2.08101 2.08572 1.93138 1.89700 1.80184 1.94454 1.95659 1.92681 1.93960 1.93872 1.94957 1.86799 1.88271 1.88191 1.91264 1.93407 1.93582 1.88958 1.88813 1.90243 1.04976 -1.27531 3.02816 1.62753 -1.51683 -2.70453 0.43430 -0.35966 2.77917 -0.00084 3.13781 0.00090 -3.13729 -1.60102 1.57309 -0.02721 3.11677 -1.49611 0.64450 2.69055 0.00007 -3.14080 -3.13802 0.00431 0.00050 -3.13815 3.13923 0.00058 -3.13640 0.00668 0.00904 -3.13106 -0.00060 3.13705 3.14027 -0.00526 -3.13785 -1.03360 1.04207 0.00461 2.10886 -2.09865 3.12197 -0.01333 -0.02299 3.12490 0.00463 -3.14120 -3.13842 -0.00106 -1.05041 1.03986 3.13365 2.09272 -2.10019 -0.00640 -0.00703 3.13696 3.13871 -0.00049 -3.07226 0.06318 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0.00006 -0.00002 -0.00004 0.00008 -0.00011 0.00003 -0.00005 -0.00005 0.00010 0.00005 -0.00005 0.00001 0.00043 -0.00022 -0.00016 0.00002 -0.00058 0.00055 0.00015 0.00035 -0.00049 0.00010 0.00014 0.00013 -0.00016 -0.00027 0.00005 0.00001 0.00005 0.00012 -0.00002 -0.00010 -0.00007 0.00002 -0.00002 -0.00002 -0.00024 -0.00037 0.00061 -0.00030 0.00032 0.00000 -0.00035 0.00040 -0.00005 0.00019 0.00003 -0.00022 -0.00008 0.00002 0.00006 -0.00005 0.00002 0.00004 -0.00011 -0.00010 -0.00029 0.00015 0.00022 0.00009 0.00017 -0.00008 0.00015 0.00001 -0.00010 -0.00017 0.00024 0.00013 -0.00007 -0.00006 -0.00005 -0.00019 0.00094 0.00069 0.00127 -0.00087 -0.00053 0.00100 0.00134 0.00186 0.00221 -0.00107 -0.00055 0.00111 0.00081 0.00086 -0.00095 -0.00123 0.00146 -0.00086 -0.00081 -0.00090 0.00003 -0.00038 0.00024 -0.00017 0.00066 0.00015 0.00049 -0.00002 -0.00059 -0.00010 -0.00036 0.00013 -0.00071 -0.00037 -0.00031 0.00003 0.00038 0.00033 0.00057 -0.00011 -0.00015 0.00008 -0.00048 -0.00020 0.00011 0.00039 0.00068 0.00050 0.00020 0.00001 -0.00098 -0.00097 -0.00094 -0.00047 -0.00046 -0.00043 -0.00056 0.00214 -0.00092 0.00178 -0.00166 -0.00194 0.00019 -0.00009 0.00125 0.00142 -0.00061 -0.00044 0.00089 0.00026 0.00053 -0.00010 -0.00074 -0.00065 -0.00037 -0.00028 -0.00030 -0.00016 0.00034 0.00048 -0.00001 0.00015 -0.00011 0.00006 -0.00006 -0.00020 -0.00022 -0.00036 0.00022 0.00005 0.00038 0.00022 0.00085 0.00092 0.00076 0.00068 0.00075 0.00059 -0.00012 0.00004 -0.00017 -0.00002 0.00014 -0.00007 -0.00042 -0.00026 -0.00047 3.88840 3.07616 3.07661 3.53487 2.65129 2.68595 2.60260 2.62837 2.82780 2.38594 2.74989 2.70507 2.71393 2.64581 2.84564 2.63652 2.65372 2.86578 2.77760 2.68705 2.71704 2.06304 2.06891 2.07843 2.08878 2.08898 2.08914 2.08887 2.08301 2.65142 2.65545 2.67017 2.06811 2.66461 2.06797 2.68199 2.68733 2.86708 2.07036 2.07134 2.89346 2.08669 2.08144 2.08960 2.08998 2.08377 2.08992 2.08515 2.08385 1.88586 1.91637 1.68492 2.10338 1.91713 1.90986 1.84008 2.00756 2.02600 1.85766 2.34788 2.07764 1.85069 2.23164 2.20086 1.92746 2.17597 2.17975 2.04102 2.13843 2.10373 1.94889 2.06033 2.27396 2.08587 2.08070 2.11620 2.01452 2.15250 2.11615 2.13671 2.10113 2.04533 1.92935 1.93586 1.93538 1.89598 1.89533 1.87026 1.94886 1.94537 1.93341 1.86957 1.88290 1.88058 2.16063 1.95495 2.16759 2.06187 2.06284 2.15848 2.05155 2.10618 2.12531 2.05139 2.10669 2.12493 2.07268 2.11125 2.09926 2.11583 2.08029 2.08706 2.11640 2.08103 2.08576 1.93127 1.89690 1.80154 1.94469 1.95681 1.92690 1.93977 1.93864 1.94973 1.86800 1.88262 1.88173 1.91288 1.93420 1.93575 1.88952 1.88807 1.90224 1.05070 -1.27462 3.02943 1.62666 -1.51735 -2.70353 0.43564 -0.35780 2.78137 -0.00191 3.13725 0.00201 -3.13648 -1.60016 1.57213 -0.02843 3.11823 -1.49698 0.64368 2.68965 0.00009 -3.14118 -3.13778 0.00413 0.00116 -3.13800 3.13972 0.00056 -3.13699 0.00658 0.00868 -3.13093 -0.00131 3.13668 3.13997 -0.00522 -3.13747 -1.03326 1.04264 0.00450 2.10871 -2.09857 3.12149 -0.01353 -0.02288 3.12529 0.00531 -3.14070 -3.13823 -0.00105 -1.05140 1.03890 3.13271 2.09225 -2.10064 -0.00683 -0.00758 3.13910 3.13780 0.00129 -3.07393 0.06124 0.03632 -3.11169 3.08106 -0.05625 -0.02928 3.11660 3.13140 0.00810 -0.00763 -3.13093 -3.13185 -0.00940 0.00717 3.12963 0.00748 -3.13555 3.13057 -0.01247 -0.00654 3.13626 -3.12879 0.01402 -0.00715 3.13590 3.13767 -0.00247 0.00667 -3.13614 -3.13813 0.00225 2.12283 -2.08261 0.01916 -1.01548 1.06226 -3.11915 -3.04527 -0.96091 1.15438 1.12534 -3.07349 -0.95820 -1.04431 1.04005 -3.12784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000465 0.000057 0.008458 0.002480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.772410e-06 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 R47 R48 R49 1 1 1 1 2 2 3 4 4 7 8 8 8 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 22 23 24 25 25 25 26 26 26 27 27 27 3 5 6 19 10 12 13 18 25 18 9 10 11 12 16 14 15 17 18 14 15 28 29 30 31 32 33 34 35 20 21 23 36 24 37 23 24 26 38 39 27 40 41 42 43 44 45 46 47 2.0544 1.6278 1.628 1.8694 1.403 1.4213 1.3777 1.3909 1.4965 1.2626 1.4552 1.4314 1.4361 1.4001 1.5059 1.3952 1.4044 1.5166 1.4699 1.4219 1.4376 1.0917 1.0948 1.0998 1.1053 1.1054 1.1055 1.1054 1.1023 1.4032 1.4053 1.4129 1.0944 1.41 1.0943 1.4193 1.4221 1.5172 1.0956 1.0961 1.5312 1.1042 1.1014 1.1058 1.106 1.1027 1.106 1.1034 1.1027 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A80 A81 A82 A83 A84 3 3 3 5 5 6 10 1 18 9 9 10 8 8 12 2 2 8 8 8 15 2 2 9 3 3 14 10 10 13 11 11 13 9 9 9 30 30 31 11 11 11 33 33 34 4 4 7 1 1 20 19 19 23 19 19 24 23 23 24 20 20 22 21 21 22 4 4 4 27 27 40 22 22 22 42 42 43 25 25 25 45 45 46 1 1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 6 19 6 19 19 12 13 25 10 11 11 12 16 16 8 14 14 15 17 17 9 18 18 14 15 15 13 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 7 12 12 20 21 21 23 36 36 24 37 37 24 26 26 22 38 38 22 39 39 27 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 107.9387 109.9312 96.5812 120.4941 109.8379 109.4067 105.4351 115.0658 116.0788 106.441 134.5191 119.0396 106.0328 127.8649 126.1023 110.4306 124.6805 124.8887 116.9447 122.526 120.5292 111.6604 118.0514 130.2878 119.4867 119.2276 121.2588 115.4221 123.3621 121.2148 122.4163 120.366 117.2172 110.538 110.9088 110.8813 108.6405 108.6099 107.1554 111.6606 111.4583 110.7694 107.1196 107.8881 107.7534 123.7937 112.0111 124.195 118.1499 118.2132 123.6367 117.5626 120.657 121.7712 117.5565 120.6817 121.7524 118.7449 120.9639 120.2909 121.2329 119.1906 119.5763 121.2637 119.2333 119.5029 110.6601 108.6903 103.2377 111.4137 112.1044 110.398 111.1309 111.0805 111.7023 107.0279 107.8716 107.8254 109.5863 110.8141 110.9142 108.2647 108.1816 109.0014 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 6 19 3 3 5 5 6 6 12 12 10 10 1 1 25 25 18 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 8 12 12 12 2 2 8 8 8 8 17 17 8 8 8 15 15 15 2 2 9 9 3 3 15 15 3 3 14 14 1 1 21 21 1 1 20 20 19 19 36 36 19 19 37 37 24 24 26 26 23 23 26 26 23 23 23 24 24 24 4 4 4 40 40 40 41 41 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 3 3 3 19 19 19 19 19 19 10 10 12 12 13 13 18 18 25 25 25 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 13 13 13 20 21 20 21 20 21 8 14 9 18 14 15 7 12 27 40 41 12 16 12 16 2 14 2 14 15 17 15 17 2 18 2 18 30 31 32 30 31 32 13 28 13 28 13 29 13 29 33 34 35 33 34 35 4 7 4 7 10 28 10 28 11 29 11 29 23 36 23 36 24 37 24 37 22 38 22 38 22 39 22 39 20 38 20 38 21 39 21 39 42 43 44 42 43 44 45 46 47 45 46 47 45 46 60.1465 -73.0696 173.5009 93.2508 -86.9077 -154.9581 24.8834 -20.607 159.2345 -0.0484 179.7831 0.0517 -179.7533 -91.7319 90.1313 -1.5587 178.5777 -85.721 36.927 154.1572 0.0037 -179.9544 -179.7952 0.2467 0.0285 -179.8025 179.8646 0.0335 -179.7024 0.3829 0.5181 -179.3965 -0.0347 179.7398 179.9244 -0.3011 -179.7855 -59.2208 59.7063 0.2643 120.829 -120.2439 178.8755 -0.7638 -1.317 179.0437 0.2653 -179.9774 -179.8183 -0.0609 -60.1842 59.5798 179.545 119.9041 -120.3318 -0.3667 -0.4026 179.7345 179.835 -0.0279 -176.0276 3.6201 2.0703 -178.282 176.4603 -3.3042 -1.6424 178.593 179.3647 0.449 -0.4676 -179.3833 -179.3997 -0.5012 0.4325 179.331 0.4461 -179.6447 179.349 -0.7418 -0.3743 179.686 -179.2602 0.8 -0.4063 179.6848 179.7882 -0.1207 0.3696 -179.6908 -179.8235 0.1161 121.5805 -119.3777 1.0546 -58.2221 60.8197 -178.748 -174.474 -55.0583 66.1508 64.4785 -176.1058 -54.8967 -59.8102 59.6055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.2753999999997 AuxInfo=1/0/N:27,26,17,16,25,23,24,20,21,15,14,22,11,9,13,19,10,8,12,18,7,5,6,4,2,3,1/E:(6,7)(8,9)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1/rA:47SOOOO1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;;s8;s2s8;s8;s2s9;s3;s10s13;s11s13;s9;s11;s4s7s12;s1;s19;s19;;s20s22;s21s22;s4;s22;s25;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.473884 0.000000 1.736679 4.860800 0.000000 7.818136 2.572963 7.398336 0.000000 1.435503 4.991498 2.544707 7.122205 0.000000 1.432827 5.717960 2.515149 7.981194 2.500873 0.000000 9.037809 3.603841 8.235293 2.269870 8.590144 9.159520 0.000000 5.390646 2.321684 4.140500 4.497932 5.432631 5.633316 4.443991 0.000000 6.694889 2.326562 5.551569 3.679606 6.587537 6.878459 3.102457 1.446195 0.000000 4.519756 1.383211 3.631713 3.937904 4.306290 4.820678 4.611440 1.428429 2.292302 0.000000 5.152954 3.634653 3.623239 5.911010 5.510398 5.413186 5.746741 1.414712 2.648745 2.445238 0.000000 6.691905 1.426790 5.846573 2.328061 6.333055 6.878536 2.389146 2.262836 1.380156 2.223591 3.667763 0.000000 2.737082 3.658961 1.360960 6.229725 3.121535 3.246892 6.912825 2.786105 4.190977 2.346557 2.445345 4.529908 0.000000 3.139763 2.455375 2.422698 4.976117 2.959659 3.587620 5.949418 2.500154 3.645224 1.395951 2.899698 3.579705 1.393696 0.000000 3.959776 4.129891 2.327723 6.634680 4.512086 4.314518 6.845629 2.406126 3.826197 2.755451 1.390073 4.583027 1.422078 2.478249 0.000000 8.002057 3.748022 6.726386 4.537003 7.990776 8.144356 3.165948 2.619593 1.472695 3.732236 3.360965 2.542188 5.387029 5.038701 4.719890 0.000000 6.451043 4.846235 4.831934 6.841321 6.925561 6.651184 6.201275 2.525980 3.222337 3.822414 1.489612 4.514791 3.816952 4.389287 2.507002 3.264627 0.000000 7.913175 2.447507 7.211374 1.370170 7.411801 8.063826 1.215597 3.705558 2.591053 3.584414 5.095503 1.456952 5.926309 4.860829 6.039780 3.220527 5.813369 0.000000 1.705156 7.014066 2.578481 9.398732 2.607872 2.607009 10.555639 6.680827 8.058641 5.971837 6.189783 8.183432 3.900137 4.606935 4.852013 9.286369 7.317458 9.451922 0.000000 2.696910 8.003909 3.350982 10.441157 3.868201 2.982904 11.477725 7.434829 8.847670 6.883102 6.766441 9.097575 4.683357 5.573542 5.392534 9.986355 7.731922 10.411928 1.401665 0.000000 2.696645 7.517055 3.373898 9.818778 2.979690 3.866436 11.042189 7.289581 8.631040 6.543998 6.844153 8.704821 4.601013 5.203245 5.549388 9.866557 7.964875 9.930275 1.402966 2.426367 0.000000 4.510181 9.667683 5.025957 12.071782 5.220145 5.221015 13.151172 9.103255 10.519045 8.564451 8.382867 10.774238 6.367088 7.249406 7.006828 11.634529 9.261286 12.079388 2.805026 2.426308 2.427121 0.000000 3.991961 9.277508 4.525680 11.728309 5.012807 4.365460 12.741048 8.619125 10.050377 8.131136 7.853471 10.353145 5.875966 6.829415 6.464199 11.142557 8.706854 11.684935 2.423617 1.393767 2.800372 1.406105 0.000000 3.990239 8.858565 4.541334 11.175194 4.360918 5.010665 12.347916 8.492565 9.858470 7.844128 7.919454 10.007640 5.809039 6.528619 6.594680 11.033824 8.913717 11.255546 2.422920 2.799410 1.392218 1.408100 2.431191 0.000000 9.148093 4.031128 8.824717 1.464827 8.372777 9.278016 2.715941 5.923024 4.980562 5.401277 7.337666 3.695362 7.681307 6.403318 8.096714 5.607282 8.191395 2.423700 10.738975 11.802310 11.124768 13.416312 13.093867 12.483848 0.000000 6.000310 11.105643 6.445429 13.510961 6.669585 6.675498 14.559508 10.467063 11.886987 9.986985 9.676935 12.187321 7.770772 8.693225 8.310784 12.954964 10.454344 13.502060 4.295164 3.794918 3.787450 1.490173 2.517516 2.507473 14.854926 0.000000 9.733933 4.758208 9.468551 2.438077 9.082655 9.646027 3.145666 6.512252 5.524697 6.069684 7.897404 4.342485 8.320536 7.079398 8.690514 6.018935 8.679983 3.093700 11.392503 12.350576 11.927252 14.144382 13.691928 13.309017 1.514233 15.612154 0.000000 2.851615 2.744778 2.763162 4.998783 2.254408 3.367460 6.348244 3.482306 4.454175 2.171298 3.989993 4.089853 2.201443 1.090996 3.485153 5.902981 5.479547 5.178461 4.405073 5.500563 4.916570 7.112628 6.764584 6.296371 6.336170 8.574539 7.039062 0.000000 4.172865 5.217162 2.488121 7.718241 4.963621 4.517196 7.847897 3.408809 4.779010 3.841153 2.165862 5.633376 2.155420 3.432522 1.087462 5.502846 2.746716 7.089558 4.716303 5.031779 5.427519 6.542826 5.961980 6.299183 9.179093 7.755216 9.756142 4.350633 0.000000 8.835026 4.084898 7.658433 4.194962 8.710030 8.957071 2.385707 3.518027 2.145062 4.407945 4.423749 2.693840 6.302332 5.781892 5.755179 1.108532 4.367140 2.824940 10.188745 10.939894 10.745617 12.600505 12.124880 11.948219 5.033527 13.940320 5.376332 6.537112 6.580947 0.000000 8.177112 4.361121 6.877924 5.265649 8.338624 8.161083 3.877949 2.969024 2.138820 4.182943 3.418670 3.266058 5.581454 5.395697 4.772191 1.100305 3.055278 3.972713 9.444550 10.006083 10.148480 11.770380 11.164850 11.291646 6.317622 13.082519 6.512828 6.316906 5.442099 1.775729 0.000000 8.285599 4.360827 6.877101 5.254564 8.284449 8.571539 3.875603 2.972050 2.139087 4.185516 3.421600 3.264030 5.587306 5.398370 4.777027 1.100210 3.056449 3.968805 9.431241 10.138435 9.906078 11.615884 11.209784 10.998467 6.314472 12.872942 6.882607 6.309653 5.447487 1.775671 1.775854 0.000000 7.157139 5.044208 5.514857 6.817003 7.482797 7.501405 5.977383 2.840003 3.210782 4.181254 2.147904 4.529937 4.463937 4.896483 3.242686 2.981092 1.100613 5.714788 7.992565 8.506037 8.493029 9.863800 9.432683 9.419908 8.106205 11.019303 8.704603 5.959258 3.521343 4.021209 2.997848 2.421396 0.000000 7.028582 5.054747 5.512129 6.838851 7.541790 7.027150 5.994831 2.846781 3.225604 4.186204 2.147001 4.545040 4.455817 4.896801 3.233193 2.999002 1.100873 5.732177 8.002588 8.340847 8.768348 10.036396 9.370692 9.752812 8.122585 11.253437 8.430449 5.970160 3.506322 4.038634 2.436565 3.017102 1.771042 0.000000 6.493790 5.761597 4.817265 7.877963 7.141333 6.700460 7.299436 3.455549 4.300878 4.613268 2.168093 5.560081 4.059627 4.918404 2.639925 4.340117 1.098535 6.889767 7.133802 7.392451 7.785843 8.822694 8.249324 8.603395 9.250231 9.928209 9.740141 5.994045 2.418129 5.434351 4.053706 4.050780 1.769721 1.769363 0.000000 2.856087 7.918806 3.440611 10.348364 4.200250 2.610483 11.310301 7.279098 8.670988 6.791747 6.592859 8.958563 4.647721 5.551962 5.267040 9.768641 7.510292 10.273583 2.169726 1.096962 3.421733 3.419292 2.159254 3.896364 11.708684 4.675063 12.131812 5.554863 4.899459 10.722163 9.681013 9.999989 8.382757 7.993124 7.168819 0.000000 2.854621 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0.000000 4.987001 10.481096 5.638219 13.041200 6.203551 5.109405 13.940783 9.714659 11.164883 9.285179 8.872253 11.528326 6.962824 8.004441 7.475047 12.229171 9.617036 12.904137 3.403518 2.169465 3.932263 2.179389 1.095603 3.439341 14.475697 2.762699 15.053037 7.924876 6.877715 13.218655 12.210866 12.220289 10.314435 10.305431 9.016681 2.523646 5.026301 0.000000 4.987854 9.224836 5.550783 11.341199 5.140944 6.213265 12.882138 9.477225 10.748007 8.474068 9.253274 10.566395 6.787406 7.088908 7.972496 12.130193 10.502149 11.668525 3.403922 3.932192 2.167729 2.181534 3.438875 1.096118 12.577520 2.750317 13.120052 6.428126 7.967818 12.898236 12.339099 12.357640 11.172663 11.143590 10.341590 5.026303 2.521349 4.346252 0.000000 10.640104 4.664700 9.523045 2.125517 9.962389 11.405932 2.442981 6.258710 5.122336 5.988020 7.666701 3.995004 8.349349 7.120939 8.571206 5.468899 8.378836 2.574123 11.988222 13.102523 11.993801 14.235693 14.184116 13.177150 1.104209 15.526006 2.190516 7.230580 9.637017 4.711992 6.249390 6.078619 8.181315 8.292396 9.458092 13.219898 11.220080 15.088311 13.369229 0.000000 10.157856 4.509523 9.142568 2.051238 9.317313 11.132321 3.755694 6.572526 5.746768 5.906989 8.002693 4.397975 8.134335 6.773088 8.653835 6.488889 8.980875 3.269856 11.350048 12.560250 11.158937 13.433597 13.547990 12.274301 1.101450 14.658951 2.197033 6.608133 9.747224 5.948349 7.256041 7.140814 8.923620 8.996885 10.002363 12.820220 10.294332 14.514401 12.339047 1.811154 0.000000 6.659875 11.693439 7.432855 13.958074 7.180857 7.396924 15.343288 11.598258 12.964401 10.780796 11.111816 12.967449 8.787308 9.388086 9.735064 14.249239 12.162761 14.167886 4.823595 4.512886 4.197945 2.175859 3.295678 2.858524 15.247518 1.105773 15.785669 8.896477 9.449560 15.112364 14.362448 14.383008 12.857476 12.829748 11.780933 5.429484 4.965902 3.543901 2.786102 16.006115 15.057040 0.000000 6.662814 11.167154 6.932164 13.433239 7.349713 7.522400 14.790341 11.058725 12.414216 10.253665 10.581910 12.424547 8.278874 8.879886 9.222279 13.689613 11.635047 13.625208 4.823304 4.501291 4.207629 2.175381 3.282631 2.875099 14.730949 1.105978 15.426939 8.411332 8.955701 14.548644 13.910114 13.717866 12.205337 12.416300 11.272352 5.417380 4.985834 3.523741 2.817986 15.413119 14.504171 1.778251 0.000000 6.675992 11.836525 7.234401 14.250400 7.567090 7.168284 15.426390 11.428213 12.845215 10.785863 10.761314 13.018291 8.611006 9.426456 9.361331 14.028846 11.657657 14.307503 4.836751 4.073027 4.647635 2.180638 2.662252 3.471959 15.612765 1.102673 16.237799 9.110674 8.911662 14.959268 14.122833 14.039045 12.298092 12.392220 11.151075 4.776169 5.622789 2.407090 3.822119 16.282126 15.493958 1.785216 1.784857 0.000000 11.397572 5.949251 10.682335 3.443170 10.407324 12.176666 4.154027 7.729497 6.696403 7.299116 9.135710 5.514666 9.587428 8.289373 9.942375 7.104238 9.917433 4.196918 12.794553 14.022607 12.695612 15.083190 15.117455 13.908546 2.168646 16.386328 1.105965 8.231722 11.014741 6.359458 7.609887 7.944908 9.935857 9.651744 10.975458 14.197907 11.802462 16.089362 14.019702 2.555937 2.534439 16.715912 16.354318 17.214945 0.000000 9.777171 4.750391 9.226947 2.716396 8.705782 10.584815 4.019270 6.636809 5.834973 6.041122 8.009801 4.603775 8.201459 6.896253 8.667875 6.522843 8.937439 3.609685 11.175768 12.430607 11.067688 13.488300 13.528435 12.301373 2.182359 14.808349 1.103404 6.771777 9.732104 6.009944 6.943195 7.454234 9.123785 8.692423 9.937724 12.629743 10.161183 14.515688 12.426533 3.106171 2.550508 15.100425 14.832765 15.641785 1.790413 0.000000 10.336039 4.949630 9.657803 2.805650 9.450173 10.937280 2.881521 6.388507 5.284179 6.176695 7.737961 4.278723 8.471308 7.290982 8.646940 5.572130 8.398065 3.046277 11.876045 13.032699 11.955444 14.332995 14.216280 13.245516 2.183109 15.709768 1.102723 7.426935 9.684199 4.848875 5.953509 6.499557 8.459800 8.031691 9.455709 13.093426 11.142249 15.141546 13.488454 2.513835 3.110766 16.088830 15.761284 16.467673 1.788923 1.796058 0.000000 0.3680240 0.0621968 0.0563010 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= 291 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 108506 LenC2= 15479 LenP2D= 46329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.44D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 293 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1620.86747735758 -1620.80858335758 0.058893999995 -1621.34965650674 -0.541073149162 -1621.39322160068 -0.043565093937 -1621.64867475556 -0.255453154883 -1621.66728031500 -0.018605559439 -1621.67054158345 -0.003261268450 -1621.67138912223 -0.000847538779 -1621.67147868256 -0.000089560330 -1621.67148472877 -0.000006046212 -1621.67156696638 -0.000082237604 -1621.67157708846 -0.000010122087 -1621.67157176578 0.000005322685 -1621.67157804995 -0.000006284174 -1621.67157825294 -0.000000202985 -1621.67157825953 -0.000000006597 -1621.67157826002 -0.000000000487 -1621.67157826012 -0.000000000095 -1621.67157826009 0.000000000024 -1621.67157826 19 1.617387270769e+03 -8.887128785788e+03 3.106063677902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.69214426e+00 1.05637897e+00 -7.30491400e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047003489 0.091879229 -0.055691766 -0.003181582 0.000682587 -0.000237571 0.024317806 0.038924125 -0.018969976 0.017485844 -0.010642304 0.000063424 -0.072879629 -0.153222754 -0.104943223 -0.016963967 0.000828504 0.200856573 -0.060635419 0.037297594 -0.004351469 0.000591381 -0.014756636 0.000497752 0.006590237 -0.002051193 0.000469143 0.006392644 0.006540975 0.001010804 -0.002264193 0.003340704 -0.000941165 -0.000744412 -0.011635910 0.000362028 -0.018766779 0.008671130 -0.000618873 -0.011007637 -0.009309007 -0.001513314 0.002264762 -0.005289772 0.001165285 -0.021665311 0.010368585 -0.001389479 -0.002584330 0.014053924 -0.000261081 0.046167990 -0.018348776 0.001955969 0.064019456 0.012898557 -0.019116199 -0.010508951 0.004536932 0.016839373 -0.014224566 -0.008506444 -0.010307181 0.004851405 0.001898154 -0.000323015 0.002274935 0.000101719 -0.000216986 0.001145581 -0.000323665 -0.000217783 0.003531954 -0.007700074 -0.006526395 0.013909889 0.003249693 -0.003889118 -0.005977952 0.002957001 0.008530750 0.000836236 0.000793384 0.000305939 0.002732592 0.002973914 0.000386711 0.004596773 -0.000332332 0.000237687 0.001381421 0.002932909 0.002105065 0.001631826 0.002844905 -0.002067346 -0.002259806 0.001558207 -0.002220097 -0.002437693 0.001689309 0.001833933 0.003577337 0.000114193 0.000218722 -0.001145638 -0.000996744 -0.000765261 -0.000625636 0.000247255 0.001497266 0.002361383 0.001701548 0.002004876 0.001223550 -0.001139750 -0.003527902 -0.002520476 -0.001732837 0.000432604 -0.007694510 -0.000822783 0.000474584 0.001168625 -0.002810057 -0.001537666 -0.000155582 0.001213651 -0.003196474 -0.000097214 0.001332025 0.003125894 -0.004450803 -0.004831737 -0.001121020 0.003935536 -0.002970085 0.000894159 -0.001200565 0.001792149 -0.001318183 0.200856573 0.028288211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1621.76864067124 -1621.76891464550 -0.000273974265 -1621.76851428652 0.000400358980 -1621.76890324290 -0.000388956380 -1621.76894156055 -0.000038317649 -1621.76895736410 -0.000015803546 -1621.76895620186 0.000001162237 -1621.76893508156 0.000021120296 -1621.76896511873 -0.000030037170 -1621.76896611976 -0.000001001030 -1621.76896614963 -0.000000029863 -1621.76896615174 -0.000000002112 -1621.76896615205 -0.000000000307 -1621.76896615213 -0.000000000081 -1621.76896615213 -0.000000000004 -1621.76896615 15 1.614904609764e+03 -8.715212835520e+03 3.022270367176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S 0.74113 1.22723 0.97932 1.00371 1.16562 0.58457 1.79753 1.79529 1.79654 0.20980 0.20844 0.20988 0.69768 0.68817 0.68267 0.53805 0.26186 0.46522 1.13241 0.85920 0.95949 0.90198 0.97881 1.19294 1.24089 0.17906 0.34024 0.44076 1.13268 0.85897 0.97412 0.92854 1.02012 1.31936 0.97479 0.26683 0.49945 0.41148 1.13242 0.85925 0.95334 0.90104 1.14984 1.02287 1.23753 0.34514 0.19690 0.45014 1.13289 0.85886 0.98531 1.01373 1.16232 0.90700 1.17839 0.46175 0.33158 0.46707 1.13289 0.85887 0.98502 1.01360 1.21181 0.97917 1.05774 0.48750 0.37058 0.40457 1.13253 0.85917 0.97386 0.86515 1.09181 1.23659 1.04675 0.25215 0.41165 0.39316 1.17429 0.81383 0.74780 0.49462 0.90804 0.90616 0.81673 -0.05957 -0.04409 0.21500 1.17437 0.81381 0.75291 0.41750 0.90632 0.89963 0.77614 -0.08583 -0.04563 0.20145 1.17439 0.81378 0.77281 0.31622 0.87900 0.84234 0.83438 -0.09345 -0.00276 0.19093 1.17440 0.81384 0.75489 0.42242 0.91777 0.89174 0.76419 -0.16864 -0.16176 0.18055 1.17438 0.81377 0.76387 0.43375 0.78657 0.88559 0.87575 -0.02587 0.03520 0.21883 1.17445 0.81401 0.77209 0.33752 0.78813 0.93064 0.81072 -0.06385 -0.11263 0.18317 1.17432 0.81402 0.74900 0.58999 0.90784 0.94160 0.78695 0.14085 0.18502 0.22608 1.17437 0.81395 0.75130 0.58144 0.93008 0.90762 0.77978 0.16911 0.23512 0.24487 1.17415 0.81431 0.72069 0.73870 0.92581 0.89980 0.92138 0.20948 0.19690 0.19809 1.17418 0.81429 0.72268 0.74014 0.93969 0.87387 0.92230 0.24915 0.16177 0.21396 1.17454 0.81380 0.79561 0.24836 0.90453 0.80808 0.75776 0.09110 0.06776 0.16222 1.17444 0.81391 0.75256 0.58660 0.78842 0.93869 0.84833 -0.00705 -0.00594 0.17314 1.17439 0.81405 0.75699 0.53854 0.88412 0.93073 0.79635 -0.00752 0.15680 0.18725 1.17439 0.81405 0.75660 0.53796 0.91873 0.91062 0.78293 0.11079 0.08973 0.14079 1.17447 0.81404 0.76380 0.38584 0.88525 0.89809 0.77406 -0.09585 -0.17993 0.12569 1.17441 0.81406 0.75459 0.54901 0.89965 0.91179 0.79604 0.16477 0.13001 0.19626 1.17439 0.81406 0.75333 0.55225 0.88636 0.92237 0.80197 0.03576 0.16896 0.21865 1.17445 0.81419 0.75158 0.60577 0.77059 0.87255 0.92927 0.09958 0.11626 0.12106 1.17418 0.81433 0.72331 0.73508 0.87938 0.93808 0.91824 0.15763 0.24876 0.20908 1.17423 0.81440 0.72795 0.67484 0.92362 0.92315 0.87175 0.21038 0.21230 0.13317 0.50581 0.21057 0.51056 0.23092 0.50311 0.20079 0.50741 0.26196 0.50744 0.26317 0.50826 0.26246 0.50797 0.25930 0.51114 0.24555 0.50711 0.20970 0.50754 0.21168 0.51436 0.23967 0.51380 0.24135 0.51033 0.25690 0.51569 0.25683 0.50645 0.25481 0.50622 0.25424 0.51065 0.25957 0.50707 0.27547 0.50815 0.25884 0.50846 0.24231 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 47 S O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.947298 -0.225789 -0.386328 -0.248461 -0.498903 -0.501742 -0.262807 0.027190 0.189325 0.272370 0.410602 0.038166 0.365753 -0.515657 -0.587630 -0.799292 -0.812037 0.176246 -0.063120 -0.231707 -0.236588 0.454534 -0.390574 -0.328111 -0.255283 -0.798071 -0.665789 0.283629 0.258516 0.296101 0.230632 0.229397 0.229279 0.232733 0.243311 0.283195 0.280786 0.245970 0.244845 0.232772 0.227480 0.238736 0.239544 0.229781 0.217457 0.233008 0.249232 0.00000 1.21450842e+00 8.99332231e-02 -1.23806149e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0870 0.2286 -3.1468 4.4141 -116.1516 -145.1117 -175.2464 -0.4676 -14.5726 5.9251 29.3516 0.3915 -29.7431 -0.4676 -14.5726 5.9251 303.4421 -9.4042 -33.5399 -78.5835 -113.4477 -93.1837 -63.3400 -13.8102 -17.9736 1.8483 -17628.5792 -2848.2576 -959.0003 239.4940 -610.2443 -179.7828 -178.3472 -198.5873 -238.9435 -3279.9635 -3588.4426 -682.0433 122.7903 -64.7956 -115.4153 0 -1621.7689662 8.37E-9 1.073E-4 21.8221997,0.2911032,-22.1133029,-0.3476213,-10.8343406,4.4051584 C01 [X(C20H20O6S1)] 1.2145084 0.0899332 -1.2380615 @ 0.000002537 -0.000267072 0.000369716 0.000060080 0.000012148 -0.000071602 -0.000430961 0.000287121 -0.000281906 0.000042919 0.000135147 -0.000099552 -0.000039057 -0.000163566 0.000094406 -0.000023433 0.000188445 0.000044661 0.000166724 0.000001699 -0.000221311 0.000026172 0.000001828 0.000026541 -0.000032556 -0.000006022 -0.000056649 -0.000118127 -0.000095997 0.000023644 0.000086509 0.000067703 0.000017729 0.000048344 0.000111161 -0.000063646 0.000365242 -0.000024314 -0.000181073 0.000124508 0.000029399 0.000090986 -0.000199187 0.000054551 0.000031194 0.000110712 -0.000063689 -0.000019925 -0.000001470 -0.000082065 -0.000001899 -0.000252753 -0.000194970 0.000500560 0.000324542 -0.000016578 -0.000172032 -0.000109381 -0.000004945 0.000062239 -0.000109219 0.000001995 0.000032076 0.000008228 0.000039033 0.000002566 0.000041002 0.000003012 -0.000044682 0.000044374 -0.000026311 -0.000025372 -0.000022207 -0.000045209 0.000000678 -0.000060499 -0.000017455 0.000021995 -0.000005042 -0.000007192 -0.000064684 -0.000073769 -0.000011474 -0.000028331 0.000045771 -0.000031723 -0.000021238 -0.000026946 0.000017174 0.000010885 -0.000025037 0.000009327 0.000019117 -0.000035090 0.000019116 -0.000001644 -0.000004832 0.000018383 -0.000007592 -0.000005176 0.000019699 0.000006600 0.000006297 0.000019344 0.000009853 0.000011461 0.000000971 -0.000001518 0.000018170 -0.000012349 -0.000002765 0.000002033 -0.000005940 0.000004954 -0.000001935 -0.000002684 -0.000000171 -0.000009586 0.000007259 -0.000014583 -0.000012517 0.000025925 -0.000015772 0.000021699 -0.000010990 -0.000008738 0.000005274 0.000006277 -0.000015276 0.000020890 0.000006788 -0.000009919 0.000001175 0.000005421 0.000023399 0.000010801 -0.000011080 0.000021684 0.000003313 0.000012699 0.000016397 368.2753999999997 AuxInfo=1/0/N:27,17,16,25,15,14,11,9,13,10,8,12,18,3,7,4,2;26,23,24,20,21,22,19,5,6,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3OO1OO1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s8;s2s8;s8;s2s9;s3;s10s13;s11s13;s9;s11;s4s7s12;s1;s19;s19;;s20s22;s21s22;s4;s22;s25;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271830 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H20O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2753999999997 0 1 AuxInfo=1/0/N:27,17,16,25,15,14,11,9,13,10,8,12,18,3,7,4,2;26,23,24,20,21,22,19,5,6,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3OO1OO1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s8;s2s8;s8;s2s9;s3;s10s13;s11s13;s9;s11;s4s7s12;s1;s19;s19;;s20s22;s21s22;s4;s22;s25;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15645.inp" -scrdir="/scratch/" chk=000271830-Freq.chk nprocshared=4 mem=3GB #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 000271830 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000508 0.000113 0.068628 0.025142 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.986266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2456.2688664382 318 740 318 102 102 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 47 47 47 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 0 368.2753999999997 AuxInfo=1/0/N:27,17,16,25,15,14,11,9,13,10,8,12,18,3,7,4,2;26,23,24,20,21,22,19,5,6,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3OO1OO1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s8;s2s8;s8;s2s9;s3;s10s13;s11s13;s9;s11;s4s7s12;s1;s19;s19;;s20s22;s21s22;s4;s22;s25;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030844 0.000000 2.054374 4.885967 0.000000 8.542481 2.659815 7.506406 0.000000 1.627838 5.582992 2.988364 7.841128 0.000000 1.628001 6.829062 3.025075 9.364450 2.826633 0.000000 9.413440 3.659855 8.306355 2.341513 8.957228 9.892888 0.000000 5.452203 2.327969 4.202567 4.575286 5.552342 5.759287 4.448824 0.000000 6.811905 2.334442 5.617400 3.734725 6.731128 7.109805 3.084945 1.455233 0.000000 4.902332 1.403005 3.650357 4.043170 4.744376 5.594000 4.663929 1.431413 2.312091 0.000000 4.945262 3.669064 3.727458 6.011090 5.430056 4.940944 5.750569 1.436131 2.666615 2.471264 0.000000 7.052620 1.421322 5.892778 2.372281 6.699916 7.616264 2.416789 2.281135 1.400140 2.247229 3.705587 0.000000 2.918302 3.715484 1.377656 6.373849 3.447830 3.603133 6.989951 2.826606 4.243394 2.381498 2.490733 4.589790 0.000000 3.718088 2.478413 2.418288 5.090029 3.640058 4.661411 6.009668 2.506008 3.664539 1.395183 2.928665 3.601179 1.421892 0.000000 3.708105 4.159878 2.428759 6.743600 4.451264 3.782795 6.868622 2.421283 3.848064 2.767355 1.404392 4.617622 1.437635 2.491991 0.000000 7.987849 3.787863 6.832552 4.589616 8.007604 8.057691 3.109307 2.660053 1.505947 3.783822 3.390540 2.590963 5.464376 5.088899 4.761913 0.000000 6.035235 4.915575 4.963342 6.965587 6.663546 5.675136 6.214923 2.589331 3.280781 3.883658 1.516579 4.593336 3.876314 4.444940 2.536963 3.317502 0.000000 8.380189 2.479024 7.275024 1.390942 7.869087 8.994579 1.262646 3.731747 2.604310 3.633218 5.137032 1.469864 6.009098 4.912507 6.087407 3.239356 5.884719 0.000000 1.869433 7.408588 2.931820 9.891143 2.865322 2.857911 10.944237 6.983594 8.375475 6.324896 6.447175 8.544424 4.212712 4.995720 5.096916 9.595055 7.519997 9.851761 0.000000 2.817631 8.468357 3.692960 11.030101 4.101054 3.125961 11.921562 7.748130 9.185994 7.278810 6.991424 9.514262 4.991906 6.004265 5.598185 10.294912 7.863228 10.882434 1.403235 0.000000 2.820221 7.592088 3.618650 9.903891 3.156359 4.111110 11.224490 7.580627 8.900098 6.693370 7.269095 8.857048 4.854247 5.310422 5.978122 10.229795 8.485423 10.058266 1.405310 2.475605 0.000000 4.667718 9.787702 5.317844 12.176853 5.438402 5.428020 13.404052 9.511305 10.904213 8.780240 8.963987 11.002175 6.686889 7.401649 7.578883 12.148544 9.992856 12.265691 2.798309 2.467841 2.468109 0.000000 4.129435 9.601676 4.844552 12.120278 5.237807 4.521036 13.121943 8.998835 10.434586 8.459518 8.270180 10.705910 6.198971 7.138959 6.866925 11.572764 9.147093 12.049691 2.408350 1.412899 2.836662 1.419286 0.000000 4.128697 8.845538 4.786225 11.115584 4.543199 5.240076 12.497170 8.853979 10.184077 7.964908 8.500577 10.130862 6.087301 6.570736 7.173569 11.512724 9.677996 11.317512 2.407541 2.836075 1.409975 1.422085 2.444993 0.000000 9.966296 4.154390 8.978895 1.496492 9.171258 10.803142 2.767039 6.012632 5.033325 5.539210 7.446975 3.752916 7.865871 6.565218 8.229495 5.630721 8.309407 2.450370 11.295253 12.467310 11.234814 13.532248 13.535656 12.421603 0.000000 6.184926 11.156980 6.745290 13.493927 6.905200 6.898091 14.786204 10.936711 12.323408 10.184330 10.389798 12.393545 8.116669 8.802066 9.003526 13.573372 11.398519 13.633794 4.315522 3.859454 3.853312 1.517232 2.555816 2.549684 14.821440 0.000000 10.338321 4.891021 9.619591 2.490163 9.388602 11.092019 3.342938 6.651471 5.658609 6.221544 8.052952 4.466398 8.507709 7.228156 8.848258 6.156003 8.863554 3.218588 11.767145 12.976044 11.721611 14.104837 14.093626 12.960029 1.531177 15.432805 0.000000 3.757393 2.804350 2.679815 5.158691 3.384602 4.994964 6.463797 3.503029 4.498638 2.194005 4.020265 4.141949 2.196045 1.091726 3.485517 5.977745 5.536381 5.272478 4.796761 5.957315 4.824026 7.033824 6.976871 6.047864 6.560982 8.386145 7.215772 0.000000 3.670550 5.254684 2.621794 7.832724 4.742179 3.389905 7.866591 3.428551 4.802684 3.860805 2.173841 5.673026 2.169161 3.457388 1.094847 5.540109 2.752120 7.140145 4.901061 5.134778 5.966860 7.276980 6.397909 7.072551 9.315692 8.673322 9.918182 4.356925 0.000000 8.879292 4.101027 7.737357 4.211542 8.763240 9.023448 2.304300 3.536002 2.153974 4.438026 4.439407 2.718690 6.361495 5.810806 5.781174 1.099817 4.412774 2.821713 10.491843 11.258364 11.046444 13.041160 12.527323 12.336701 5.014693 14.461423 5.495828 6.595518 6.605019 0.000000 7.914885 4.395432 6.985011 5.320834 7.953143 7.786144 3.831377 2.996068 2.162819 4.221802 3.425498 3.312270 5.643836 5.430924 4.795765 1.105344 3.075302 3.997507 9.611174 10.258220 10.347020 12.250131 11.587992 11.662830 6.344226 13.707745 6.652928 6.367813 5.458352 1.791232 0.000000 8.292145 4.392784 6.962117 5.314883 8.502961 8.316296 3.830244 2.998571 2.162552 4.222058 3.433067 3.308927 5.640232 5.433253 4.799203 1.105448 3.094049 3.994204 9.800768 10.391748 10.485646 12.254065 11.629544 11.709674 6.348022 13.640284 7.031225 6.373220 5.463897 1.790974 1.778942 0.000000 6.929283 5.142908 5.636166 6.971247 7.566766 6.665793 6.015952 2.925321 3.299819 4.267791 2.181712 4.641845 4.530061 4.972256 3.273767 3.056391 1.105515 5.817802 8.319550 8.642794 9.232183 10.684882 9.868125 10.379287 8.248739 12.046986 8.924148 6.049000 3.521242 4.093828 3.033618 2.482405 0.000000 6.470268 5.130237 5.661063 6.958368 6.935438 5.995107 6.004465 2.918237 3.293322 4.256409 2.179099 4.631228 4.530599 4.959392 3.273926 3.057723 1.105401 5.805528 8.092147 8.482361 9.067582 10.676877 9.818995 10.319873 8.227818 12.119707 8.611252 6.030430 3.524436 4.091275 2.466462 3.061101 1.778631 0.000000 5.862366 5.804194 4.909461 7.990066 6.719948 5.282611 7.315057 3.493540 4.351093 4.639001 2.168097 5.623448 4.064032 4.930369 2.626976 4.406157 1.102286 6.953448 7.233893 7.389835 8.321378 9.611652 8.650543 9.446607 9.362197 10.986641 9.911113 5.998170 2.377156 5.496076 4.092725 4.112832 1.784881 1.783260 0.000000 2.929799 8.555601 3.776569 11.172897 4.407385 2.665349 11.856765 7.550372 8.995930 7.280308 6.630799 9.477367 4.938460 6.115899 5.265961 9.986063 7.325331 10.891093 2.175527 1.094411 3.458924 3.467361 2.195986 3.930212 12.637804 4.750067 13.126247 6.258512 4.629474 10.994241 9.864630 10.039143 8.129213 7.916812 6.738145 0.000000 2.933779 6.962609 3.648160 9.133481 2.716197 4.429971 10.594432 7.245614 8.476139 6.215704 7.136134 8.283261 4.691312 4.859481 5.954620 9.867881 8.457551 9.396816 2.177604 3.458712 1.094344 3.467759 3.930734 2.193085 10.411500 4.741439 10.856977 4.207933 6.136761 10.609969 10.026211 10.209357 9.197476 8.984272 8.432860 4.348740 0.000000 4.987001 10.481095 5.638219 13.041200 6.203550 5.109404 13.940783 9.714659 11.164883 9.285179 8.872253 11.528326 6.962824 8.004441 7.475047 12.229171 9.617036 12.904137 3.403517 2.169465 3.932263 2.179389 1.095602 3.439341 14.475697 2.762699 15.053037 7.924876 6.877715 13.218654 12.210866 12.220288 10.314435 10.305431 9.016680 2.523646 5.026301 0.000000 4.987854 9.224836 5.550783 11.341199 5.140943 6.213265 12.882138 9.477225 10.748007 8.474068 9.253274 10.566395 6.787406 7.088908 7.972497 12.130193 10.502149 11.668525 3.403922 3.932192 2.167729 2.181534 3.438875 1.096118 12.577520 2.750316 13.120053 6.428126 7.967818 12.898236 12.339100 12.357640 11.172664 11.143591 10.341590 5.026303 2.521349 4.346252 0.000000 10.640104 4.664701 9.523045 2.125518 9.962389 11.405933 2.442981 6.258710 5.122337 5.988020 7.666702 3.995005 8.349350 7.120940 8.571206 5.468899 8.378837 2.574123 11.988223 13.102523 11.993801 14.235693 14.184117 13.177150 1.104210 15.526006 2.190516 7.230581 9.637017 4.711992 6.249390 6.078619 8.181315 8.292396 9.458093 13.219899 11.220081 15.088312 13.369230 0.000000 10.157857 4.509524 9.142568 2.051238 9.317313 11.132322 3.755693 6.572527 5.746769 5.906989 8.002693 4.397976 8.134335 6.773088 8.653836 6.488889 8.980875 3.269856 11.350049 12.560250 11.158937 13.433597 13.547990 12.274301 1.101450 14.658950 2.197032 6.608134 9.747224 5.948349 7.256042 7.140815 8.923620 8.996885 10.002364 12.820221 10.294332 14.514401 12.339047 1.811154 0.000000 6.659875 11.693438 7.432855 13.958074 7.180857 7.396923 15.343288 11.598258 12.964401 10.780796 11.111816 12.967449 8.787308 9.388086 9.735064 14.249239 12.162761 14.167886 4.823595 4.512886 4.197945 2.175859 3.295678 2.858524 15.247519 1.105773 15.785669 8.896477 9.449560 15.112363 14.362448 14.383008 12.857476 12.829748 11.780933 5.429484 4.965902 3.543900 2.786102 16.006116 15.057040 0.000000 6.662814 11.167154 6.932164 13.433239 7.349713 7.522400 14.790342 11.058725 12.414217 10.253666 10.581910 12.424547 8.278874 8.879886 9.222280 13.689613 11.635048 13.625209 4.823305 4.501291 4.207629 2.175381 3.282631 2.875100 14.730949 1.105977 15.426939 8.411332 8.955702 14.548644 13.910115 13.717867 12.205337 12.416301 11.272353 5.417381 4.985834 3.523741 2.817986 15.413120 14.504171 1.778250 0.000000 6.675992 11.836524 7.234400 14.250399 7.567089 7.168283 15.426390 11.428212 12.845214 10.785862 10.761314 13.018290 8.611005 9.426455 9.361331 14.028845 11.657656 14.307503 4.836751 4.073026 4.647634 2.180638 2.662251 3.471959 15.612765 1.102673 16.237799 9.110674 8.911662 14.959267 14.122833 14.039045 12.298091 12.392220 11.151074 4.776169 5.622788 2.407090 3.822118 16.282126 15.493958 1.785215 1.784856 0.000000 11.397572 5.949251 10.682334 3.443170 10.407324 12.176666 4.154026 7.729497 6.696403 7.299115 9.135709 5.514666 9.587428 8.289372 9.942375 7.104237 9.917433 4.196918 12.794553 14.022607 12.695613 15.083189 15.117455 13.908545 2.168646 16.386327 1.105964 8.231722 11.014741 6.359457 7.609887 7.944908 9.935856 9.651743 10.975458 14.197907 11.802461 16.089361 14.019702 2.555937 2.534439 16.715912 16.354318 17.214944 0.000000 9.777171 4.750392 9.226948 2.716396 8.705783 10.584815 4.019270 6.636809 5.834973 6.041122 8.009801 4.603776 8.201460 6.896254 8.667876 6.522843 8.937439 3.609685 11.175769 12.430608 11.067689 13.488300 13.528435 12.301373 2.182359 14.808349 1.103404 6.771777 9.732104 6.009943 6.943195 7.454235 9.123786 8.692423 9.937725 12.629744 10.161183 14.515688 12.426534 3.106170 2.550507 15.100426 14.832766 15.641785 1.790412 0.000000 10.336039 4.949630 9.657804 2.805651 9.450173 10.937281 2.881521 6.388507 5.284180 6.176695 7.737961 4.278723 8.471309 7.290983 8.646940 5.572130 8.398065 3.046277 11.876045 13.032699 11.955444 14.332995 14.216281 13.245516 2.183110 15.709768 1.102724 7.426935 9.684198 4.848875 5.953509 6.499557 8.459800 8.031690 9.455710 13.093427 11.142250 15.141546 13.488454 2.513836 3.110767 16.088830 15.761285 16.467673 1.788922 1.796058 0.000000 C20H20O6S 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 0 368.2753999999997 AuxInfo=1/0/N:27,17,16,25,15,14,11,9,13,10,8,12,18,3,7,4,2;26,23,24,20,21,22,19,5,6,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47S3OO1OO1O1O1C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s8;s2s8;s8;s2s9;s3;s10s13;s11s13;s9;s11;s4s7s12;s1;s19;s19;;s20s22;s21s22;s4;s22;s25;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3680240 0.0621968 0.0563010 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= 21321 NPrTT= 108506 LenC2= 15479 LenP2D= 46329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.44D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1620.90915862408 -1621.07250145904 -0.163342834960 -1618.03153916405 3.040962294987 -1621.09223132816 -3.060692164113 -1620.59464532208 0.497586006082 -1621.68107304343 -1.086427721344 -1621.72536791774 -0.044294874309 -1621.75746594558 -0.032098027842 -1621.76247338682 -0.005007441245 -1621.76811316237 -0.005639775547 -1621.76863800095 -0.000524838583 -1621.76883776374 -0.000199762789 -1621.76884644067 -0.000008676928 -1621.76884871031 -0.000002269645 -1621.76896385863 -0.000115148317 -1621.76897331777 -0.000009459141 -1621.76896819859 0.000005119178 -1621.76897349084 -0.000005292246 -1621.76897383091 -0.000000340069 -1621.76897383825 -0.000000007339 -1621.76897383835 -0.000000000098 -1621.76897383840 -0.000000000059 -1621.76897383848 -0.000000000079 -1621.76897383847 0.000000000014 -1621.76897384 24 1.614904461454e+03 -8.715212625031e+03 3.022270323300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.34D+03 5.00D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 9.16D+02 6.10D+00. 141 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.77D+00 3.97D-01. 141 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.20D-03 5.90D-03. 107 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 5.34D-07 7.67D-05. 19 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 7.83D-11 5.73D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 8.57D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 693 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 355.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 614.226 -8.260 287.075 9.558 4.557 163.865 1197.862 39.994 661.514 130.996 16.629 385.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7379.200S 2018-03-15T11:31:39.000+01:00 -88.28841 -18.83449 -18.80503 -18.79230 -18.78197 -18.78178 -18.76122 -10.03751 -9.97932 -9.97657 -9.97258 -9.96848 -9.95622 -9.94730 -9.94362 -9.94231 -9.94217 -9.93798 -9.93365 -9.93339 -9.93235 -9.92319 -9.91344 -9.91232 -9.90348 -9.90015 -9.89270 -7.88061 -5.90095 -5.89880 -5.89687 -1.02924 -1.00480 -0.98029 -0.93137 -0.92968 -0.89019 -0.81512 -0.79550 -0.75657 -0.74038 -0.71684 -0.70822 -0.70743 -0.68001 -0.66813 -0.65455 -0.63799 -0.61544 -0.59897 -0.58164 -0.56684 -0.55614 -0.54435 -0.52136 -0.49947 -0.48869 -0.48041 -0.46136 -0.45091 -0.44877 -0.43886 -0.43302 -0.42882 -0.41714 -0.41241 -0.40815 -0.40682 -0.40150 -0.39753 -0.39519 -0.39459 -0.38822 -0.38111 -0.37620 -0.37119 -0.36198 -0.35899 -0.35569 -0.35412 -0.34912 -0.34409 -0.34204 -0.33986 -0.32984 -0.32898 -0.32293 -0.32085 -0.31001 -0.29245 -0.28352 -0.26275 -0.26188 -0.25664 -0.25516 -0.25478 -0.25149 -0.24862 -0.23586 -0.23182 -0.22383 -0.20433 -0.14796 -0.09036 -0.08311 -0.06679 -0.04000 -0.03746 -0.02170 0.00479 0.01312 0.03871 0.04349 0.06753 0.06965 0.07791 0.07993 0.09011 0.09411 0.09481 0.09848 0.10591 0.11744 0.11755 0.12657 0.13254 0.13525 0.13540 0.14246 0.14745 0.14832 0.15256 0.15827 0.15850 0.15899 0.16287 0.16490 0.16623 0.17694 0.18089 0.18559 0.19331 0.19501 0.20301 0.20434 0.20672 0.22050 0.22507 0.22930 0.23103 0.24577 0.24982 0.25512 0.25973 0.26536 0.26886 0.27218 0.27405 0.27541 0.28367 0.28794 0.29324 0.29813 0.30904 0.31274 0.31425 0.31593 0.32012 0.32136 0.33025 0.33199 0.34093 0.34163 0.34721 0.35183 0.35235 0.35726 0.36699 0.36787 0.37324 0.37705 0.37915 0.38520 0.38553 0.38943 0.39670 0.39856 0.40554 0.40857 0.41085 0.41284 0.41761 0.43667 0.44879 0.44966 0.46114 0.46671 0.47163 0.47612 0.47802 0.48638 0.50315 0.51116 0.51876 0.52893 0.54060 0.56270 0.56545 0.57235 0.57966 0.58520 0.59710 0.60636 0.62625 0.63954 0.64427 0.66359 0.67206 0.67909 0.68661 0.69307 0.70652 0.71047 0.72147 0.72462 0.74705 0.75303 0.75885 0.76445 0.78360 0.79721 0.81807 0.82094 0.83432 0.84162 0.84900 0.85283 0.86557 0.87362 0.87801 0.88191 0.88876 0.89801 0.92827 0.93273 0.94455 0.96209 0.97081 0.97459 0.99698 0.99875 1.00475 1.00954 1.01662 1.02385 1.03725 1.04329 1.04771 1.06912 1.08358 1.08633 1.08742 1.09368 1.10054 1.11115 1.12938 1.15880 1.17614 1.19168 1.20218 1.20431 1.21582 1.23561 1.25438 1.29440 1.30469 1.32702 1.36546 1.38285 1.40563 1.42610 1.43032 1.50328 1.66542 1.72490 1.75970 1.78915 5.07160 5.10989 5.13371 7.36231 22.26380 22.26679 22.44813 22.49057 22.49940 22.52292 22.54528 22.56345 22.58767 22.58969 22.61137 22.61542 22.63100 22.64333 22.65421 22.67326 22.69851 22.75176 22.76122 22.79190 41.40096 41.42634 41.51201 41.51764 41.55439 41.55718 191.60004 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 47 S O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.947460 -0.225777 -0.386293 -0.248502 -0.498934 -0.501754 -0.262869 0.026759 0.189487 0.272314 0.410731 0.038225 0.365423 -0.515470 -0.587435 -0.799385 -0.812126 0.176355 -0.063235 -0.231682 -0.236479 0.454411 -0.390593 -0.328068 -0.255265 -0.798058 -0.665704 0.283601 0.258472 0.296122 0.230699 0.229451 0.229327 0.232801 0.243315 0.283171 0.280777 0.245979 0.244822 0.232749 0.227465 0.238751 0.239561 0.229790 0.217440 0.232979 0.249190 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 26 27 S O O O O O O C C C C C C C C C C C C C C C C C C C C 0.947460 -0.225777 -0.386293 -0.248502 -0.498934 -0.501754 -0.262869 0.026759 0.189487 0.272314 0.410731 0.038225 0.365423 -0.231868 -0.328963 -0.043113 -0.106682 0.176355 -0.063235 0.051489 0.044298 0.454411 -0.144614 -0.083245 0.204949 -0.089956 0.033905 0.00000 1.19476753e+00 -2.17865873e-01 -1.24117513e+00 6.14226250e+02 -8.26036622e+00 2.87074540e+02 9.55777672e+00 4.55730328e+00 1.63865279e+02 -6.0574 -3.2943 0.0007 0.0013 0.0021 2.9895 7.0487 10.3360 19.7810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9311 10.2708 19.7390 32.3979 35.0831 35.2807 42.8715 55.6832 72.4490 76.6518 94.5785 100.9360 107.3326 116.7259 129.5927 156.5087 167.1660 200.2007 207.2850 222.1978 234.6388 239.4746 262.7973 278.9991 283.7300 292.3291 308.0717 315.8893 326.5232 344.2545 376.7317 381.1586 401.8143 406.3281 416.3361 430.2937 440.0328 492.9340 506.9960 536.4905 547.2269 586.8166 596.8403 600.3252 619.7751 620.4851 659.9213 674.6200 704.6330 724.1436 732.3023 751.3944 778.0347 791.3697 815.9649 817.0160 825.7545 845.6347 855.7525 873.2768 898.5738 936.7097 954.3861 962.7827 982.5119 986.0699 991.2717 995.7049 1000.0040 1036.9885 1037.4517 1048.1457 1049.8208 1050.2214 1051.6529 1087.5635 1091.2418 1095.2832 1114.1655 1120.0594 1155.0637 1185.9079 1216.0726 1219.4743 1255.2313 1277.8899 1280.0282 1298.0639 1347.0537 1353.8225 1368.7281 1380.6671 1390.4720 1393.1306 1396.0295 1401.1032 1404.1334 1415.9762 1455.8472 1457.9155 1462.1728 1468.7990 1470.1142 1472.0153 1473.9244 1475.0851 1483.7294 1484.4161 1490.7572 1551.9759 1563.3014 1592.2919 1594.9214 1595.4014 1612.3234 2983.5820 2984.4364 2989.1035 2994.0655 3030.5579 3061.6980 3062.7316 3066.2468 3089.5393 3094.3026 3095.4385 3095.7327 3119.3174 3121.0906 3136.9275 3140.8294 3159.3344 3165.3682 3168.0833 3196.1183 5.6202 5.8159 5.2801 3.2560 1.2898 2.7185 4.1840 4.8493 1.2957 6.8848 3.7846 2.8599 3.5506 4.3619 6.8336 5.8587 4.5449 1.2488 1.4025 6.7462 2.8929 2.7497 2.9452 6.2474 5.5850 4.5381 3.1407 6.2607 4.4780 7.5834 3.9075 6.6158 5.9404 2.8751 7.3316 6.3065 4.7378 4.5950 3.1670 4.4397 4.9262 6.0354 5.7173 6.3814 5.2658 6.9429 3.8547 5.0559 3.3249 8.5258 3.7929 4.4306 4.9430 3.2635 1.5438 9.8539 1.3917 1.2451 3.0353 1.4287 1.5792 15.3347 2.7743 1.2979 1.3984 1.9513 3.5215 2.6521 2.3262 1.6242 2.2841 1.5749 2.4720 1.6255 2.4625 3.7337 7.0379 2.2599 1.9632 1.2870 1.6844 1.1335 1.7240 3.0090 5.3867 1.1837 3.3086 1.2614 2.1002 2.3188 3.0352 4.3498 1.2324 3.0870 1.2509 1.3196 1.3270 2.9594 1.1182 1.4807 1.0442 1.0466 1.0462 2.3384 2.0406 1.1189 1.3766 1.0558 1.0470 8.3046 7.2376 6.7919 6.0613 7.5367 8.0349 1.0376 1.0380 1.0379 1.0362 1.0597 1.0971 1.0974 1.0970 1.0973 1.0990 1.1030 1.0988 1.0981 1.1060 1.0895 1.0895 1.0920 1.0955 1.0968 1.0943 0.0002 0.0004 0.0012 0.0020 0.0009 0.0020 0.0045 0.0089 0.0040 0.0238 0.0199 0.0172 0.0241 0.0350 0.0676 0.0846 0.0748 0.0295 0.0355 0.1962 0.0938 0.0929 0.1198 0.2865 0.2649 0.2285 0.1756 0.3681 0.2813 0.5295 0.3267 0.5663 0.5651 0.2797 0.7487 0.6880 0.5405 0.6578 0.4796 0.7529 0.8692 1.2245 1.1999 1.3550 1.1917 1.5749 0.9891 1.3557 0.9727 2.6341 1.1984 1.4738 1.7629 1.2042 0.6056 3.8754 0.5591 0.5246 1.3096 0.6419 0.7512 7.9275 1.4888 0.7088 0.7954 1.1179 2.0388 1.5492 1.3706 1.0291 1.4484 1.0194 1.6052 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