Gaussian 09 GINC-KIMIK2074 CBGUSER 000266873 EM64L-G09RevD.01 3-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 398.3476999999997 0 1 AuxInfo=1/0/N:27,28,18,19,25,26,16,17,20,21,12,13,22,23,15,24,10,14,9,11,8,4,5,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:47SSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s1;s1;s8;s2;s9;s9;s3;;s10;s10;s12s15;s13s15;s14s16;s14s17;s11;s11;;s22s24;s23s24;s15;s24;s8;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9055.inp" -scrdir="/scratch/" chk=000266873.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 000266873 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 32 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 24 25 26 27 27 27 28 28 28 4 5 8 9 3 6 7 11 14 10 29 12 13 16 17 22 23 18 30 19 31 20 21 18 19 27 20 32 21 33 34 35 36 37 25 38 26 39 25 26 28 40 41 42 43 44 45 46 47 1.4496 1.445 1.7257 1.7181 1.7125 1.4379 1.4416 1.7093 1.3827 1.4204 1.0271 1.4002 1.4007 1.4098 1.4141 1.4015 1.4015 1.3944 1.097 1.3935 1.0959 1.4022 1.402 1.4058 1.407 1.4911 1.3925 1.0969 1.3917 1.0882 1.0884 1.0891 1.0889 1.0948 1.3935 1.0966 1.3935 1.0967 1.4068 1.4069 1.4907 1.0889 1.0889 1.1016 1.0983 1.1007 1.0994 1.0996 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 3 6 6 7 2 1 1 10 1 1 12 8 8 16 2 2 22 9 9 18 9 9 19 3 3 20 18 18 19 10 10 20 10 10 21 12 12 15 13 13 15 14 14 16 14 14 17 11 11 25 11 11 26 25 25 26 22 22 24 23 23 24 15 15 15 42 42 43 24 24 24 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 5 8 9 8 9 9 6 7 11 7 11 11 14 10 29 29 12 13 13 16 17 17 22 23 23 18 30 30 19 31 31 20 21 21 19 27 27 20 32 32 21 33 33 15 34 34 15 35 35 16 36 36 17 37 37 25 38 38 26 39 39 26 28 28 24 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.7708 102.6542 109.8518 108.734 109.6304 103.6636 106.3274 105.8429 98.037 120.4473 111.6766 111.6753 118.9928 125.5785 118.9249 115.4631 119.7353 120.5827 119.6819 121.394 118.4666 120.1367 120.0906 120.0902 119.8186 120.3632 119.9381 119.6976 120.2815 120.2179 119.5003 116.2696 121.5818 121.9982 119.4977 120.7241 119.7781 119.8743 120.8658 119.2229 120.1879 120.3291 119.4823 120.0452 119.8379 120.1169 120.1277 119.8892 119.9825 119.0688 119.7864 121.1378 118.7026 120.5576 120.7372 120.2011 120.0424 119.7555 120.2132 120.0132 119.7725 119.5264 120.1992 120.2695 120.1247 119.8526 120.0226 120.115 119.8592 120.0257 111.1272 113.1664 111.4863 106.9268 106.8172 106.969 112.678 112.5596 110.6928 106.8142 106.8765 106.8612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 4 4 5 5 8 8 6 7 11 3 3 6 6 7 7 2 2 1 1 29 29 1 1 13 13 1 1 12 12 8 8 17 17 8 8 16 16 2 2 23 23 2 2 22 22 9 9 30 30 9 9 31 31 3 3 21 21 3 3 20 20 19 19 27 27 18 18 27 27 18 18 18 19 19 19 10 10 32 32 10 10 33 33 11 11 38 38 11 11 39 39 26 26 28 28 25 25 28 28 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 11 11 11 11 11 11 14 14 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 27 27 27 27 27 27 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 28 10 29 10 29 10 29 12 13 12 13 12 13 14 14 14 22 23 22 23 22 23 20 21 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 25 38 25 38 26 39 26 39 15 34 15 34 15 35 15 35 16 36 16 36 17 37 17 37 12 34 12 34 13 35 13 35 42 43 44 42 43 44 14 36 14 36 14 37 14 37 24 40 24 40 24 41 24 41 22 40 22 40 23 41 23 41 45 46 47 45 46 47 -171.653 6.1396 -42.6162 135.1763 73.9687 -108.2388 -11.0482 168.7852 -145.9804 33.853 98.0666 -82.1001 67.3419 -61.8575 -177.1861 88.067 -91.649 -160.7319 19.5521 -22.5921 157.6919 -128.9609 55.4117 22.6852 -156.7076 -155.1749 25.4324 -179.7058 0.69 0.4593 -179.1449 179.6092 -0.5855 -0.5574 179.248 -177.3996 4.8282 1.9832 -175.7891 178.0834 -1.6134 -1.3173 178.986 -179.7387 0.6297 -0.022 -179.6535 179.7412 -0.6306 0.0244 179.6527 0.0012 179.9969 179.6064 -0.3979 0.1948 -179.5376 -179.6119 0.6557 -176.1798 2.8655 -0.5722 178.4731 176.6071 -3.9641 1.2311 -179.3401 -0.3637 179.6407 179.5508 -0.4449 0.266 179.9982 -179.6492 0.0829 -117.5052 2.8165 123.4536 62.409 -177.2693 -56.6322 -1.0431 179.9249 176.7658 -2.2662 -0.2705 -179.6982 179.4288 0.0011 0.187 -179.9085 179.8196 -0.2759 -0.1919 179.8907 -179.8211 0.2615 -0.3519 179.7438 -179.5479 0.5478 0.3543 -179.7284 179.5497 -0.533 -152.3968 -31.5279 87.9882 28.4132 149.2822 -91.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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= 23005 NPrTT= 116083 LenC2= 16867 LenP2D= 50058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.11D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00731 0.00844 0.00917 0.01027 0.01171 0.01469 0.01556 0.01576 0.01865 0.01890 0.01924 0.02015 0.02018 0.02043 0.02054 0.02072 0.02078 0.02082 0.02096 0.02102 0.02109 0.02113 0.02120 0.02123 0.02130 0.02134 0.02148 0.02168 0.02191 0.02224 0.02291 0.02486 0.02967 0.04571 0.05441 0.06327 0.07166 0.07213 0.07327 0.07519 0.08663 0.10661 0.11086 0.11755 0.12724 0.13646 0.14548 0.15394 0.15822 0.15914 0.15949 0.15985 0.15990 0.16000 0.16000 0.16002 0.16003 0.16008 0.16010 0.16025 0.16038 0.16080 0.16089 0.16154 0.16329 0.16518 0.18159 0.18356 0.19565 0.21270 0.21796 0.22006 0.22579 0.23018 0.23151 0.23557 0.23809 0.24038 0.24502 0.24811 0.24979 0.25024 0.25146 0.25968 0.27323 0.30670 0.32095 0.33408 0.33456 0.33533 0.33647 0.33715 0.33743 0.33827 0.33919 0.34023 0.34055 0.34067 0.34228 0.34336 0.34394 0.34596 0.34939 0.34950 0.34955 0.35003 0.35064 0.35077 0.40830 0.41217 0.41326 0.41829 0.42150 0.42994 0.44083 0.44380 0.44558 0.44900 0.45031 0.45118 0.45790 0.45827 0.45918 0.46209 0.46474 0.46760 0.47481 0.48246 0.53837 0.56493 0.93223 0.97375 0.99271 1.00155 RFO step: Lambda=-1.13396741D-07. 1 2 3 0.00141992 0.00000156 0.00000000 0.00000134 0.00000018 0.00000018 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 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 3.07250 3.05908 3.87311 3.55083 4.16184 3.10671 3.10737 3.54430 2.54872 2.64029 1.96068 2.65543 2.65787 2.71315 2.71585 2.65452 2.65471 2.67017 2.06928 2.66356 2.06641 2.72188 2.71922 2.68673 2.68762 2.86149 2.63698 2.06863 2.63650 2.07340 2.07074 2.06911 2.06785 2.06899 2.66796 2.06822 2.66742 2.06769 2.68428 2.68481 2.86694 2.07110 2.07104 2.09288 2.08431 2.08971 2.08551 2.08560 2.09251 2.14909 1.79512 1.93037 1.85256 1.90745 1.78945 1.84740 2.00321 1.73215 2.06646 1.89394 1.88940 1.96235 1.99312 1.76957 2.01153 2.06353 2.05837 2.15808 2.06497 2.13241 2.08546 2.06314 2.06491 2.15501 2.04828 2.11065 2.12414 2.05447 2.11203 2.11666 2.10757 2.09715 2.07824 2.07272 2.11899 2.09118 2.09777 2.06604 2.11917 2.09840 2.08300 2.10092 2.11792 2.07968 2.08544 2.11392 2.07319 2.09525 2.10228 2.06304 2.11777 2.10192 2.06091 2.11976 2.05331 2.10494 2.12483 2.05340 2.10761 2.12203 2.07177 2.10598 2.10522 2.11642 2.08033 2.08643 2.11641 2.08017 2.08660 1.91776 1.95361 1.94077 1.89507 1.86735 1.88658 1.94786 1.94785 1.93256 1.88791 1.87208 1.87214 2.62208 0.44769 -1.38311 2.72567 0.61738 -1.55702 -0.38659 2.83786 -2.80579 0.41866 1.51731 -1.54143 0.93540 -1.37711 2.89669 1.69725 -1.42779 -2.66152 0.49662 -0.39803 2.76011 -1.39392 1.72472 1.12689 -1.98621 -3.11725 0.05283 -3.03848 0.11958 0.01517 -3.10996 3.02165 -0.11224 -0.03224 3.11705 -3.04786 0.07231 0.06604 -3.09699 3.05225 -0.04470 -0.06053 3.12571 -3.13458 0.02227 -0.01045 -3.13679 3.13431 -0.02524 0.01020 3.13383 0.02423 -3.13577 -3.13396 -0.01078 0.01033 -3.08773 -3.13898 0.04614 3.08629 -0.04081 -0.03260 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0.00017 -0.00010 0.00015 0.00005 0.00002 0.00020 0.00018 0.00002 0.00004 -0.00013 -0.00012 0.00008 -0.00002 -0.00011 -0.00020 0.00006 -0.00020 0.00024 -0.00002 0.00147 0.00147 0.00158 0.00128 0.00129 0.00140 -0.00008 -0.00005 -0.00011 -0.00009 -0.00006 -0.00007 0.00001 0.00000 0.00008 0.00018 -0.00010 0.00000 -0.00008 -0.00012 0.00014 0.00009 0.00001 -0.00009 0.00003 -0.00007 -0.00001 0.00004 -0.00003 0.00001 0.00089 0.00090 0.00093 0.00092 0.00093 0.00095 0.00013 0.00009 0.00037 0.00014 -0.00244 -0.00008 -0.00045 0.00006 0.00038 0.00005 0.00003 -0.00001 0.00002 0.00007 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00016 -0.00012 0.00000 -0.00003 0.00001 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00019 0.00000 -0.00021 -0.00013 0.00020 -0.00034 -0.00075 0.00088 0.00003 0.00008 0.00028 -0.00031 -0.00007 -0.00024 -0.00018 0.00013 -0.00018 0.00004 -0.00018 0.00025 -0.00006 0.00003 -0.00007 0.00004 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00007 -0.00018 0.00012 0.00003 0.00000 -0.00004 0.00012 -0.00016 0.00005 -0.00005 0.00002 0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00014 0.00014 0.00000 0.00004 -0.00013 0.00009 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00015 0.00007 0.00009 0.00002 -0.00013 0.00009 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00081 -0.00038 -0.00081 -0.00037 -0.00095 -0.00052 0.00029 0.00041 0.00041 0.00053 0.00060 0.00072 -0.00018 0.00068 0.00014 -0.00002 0.00010 0.00000 0.00013 0.00030 0.00042 -0.00015 -0.00005 0.00074 0.00058 0.00022 0.00007 0.00031 -0.00004 0.00018 -0.00018 -0.00011 -0.00035 0.00001 -0.00022 -0.00037 -0.00034 -0.00022 -0.00018 0.00046 0.00027 0.00031 0.00011 -0.00004 0.00010 -0.00018 -0.00003 0.00003 -0.00018 0.00017 -0.00005 -0.00022 -0.00006 0.00014 0.00030 -0.00017 -0.00011 0.00007 0.00013 0.00057 0.00036 0.00048 0.00027 -0.00048 -0.00032 -0.00039 -0.00023 0.00007 -0.00009 -0.00013 -0.00029 0.00013 0.00007 0.00033 0.00027 0.00339 0.00336 0.00359 0.00319 0.00316 0.00339 -0.00018 0.00004 -0.00021 0.00001 0.00001 -0.00015 0.00020 0.00004 0.00010 0.00016 -0.00004 0.00002 -0.00008 -0.00014 0.00014 0.00008 -0.00003 -0.00009 -0.00003 -0.00009 0.00002 0.00007 0.00002 0.00007 0.00189 0.00188 0.00193 0.00189 0.00188 0.00194 3.07264 3.05918 3.87348 3.55097 4.15940 3.10663 3.10692 3.54435 2.54910 2.64034 1.96071 2.65542 2.65789 2.71322 2.71581 2.65450 2.65474 2.67020 2.06927 2.66358 2.06639 2.72172 2.71909 2.68673 2.68759 2.86151 2.63702 2.06864 2.63656 2.07340 2.07075 2.06909 2.06784 2.06900 2.66798 2.06822 2.66741 2.06769 2.68429 2.68484 2.86696 2.07110 2.07105 2.09291 2.08431 2.08966 2.08553 2.08559 2.09251 2.14909 1.79531 1.93037 1.85235 1.90732 1.78965 1.84706 2.00246 1.73302 2.06649 1.89402 1.88968 1.96204 1.99305 1.76933 2.01135 2.06366 2.05819 2.15811 2.06478 2.13266 2.08540 2.06317 2.06484 2.15504 2.04825 2.11069 2.12413 2.05445 2.11201 2.11670 2.10764 2.09697 2.07836 2.07275 2.11900 2.09114 2.09788 2.06588 2.11922 2.09835 2.08302 2.10096 2.11792 2.07972 2.08541 2.11391 2.07317 2.09528 2.10214 2.06318 2.11777 2.10196 2.06078 2.11985 2.05330 2.10496 2.12482 2.05337 2.10761 2.12206 2.07178 2.10601 2.10518 2.11641 2.08034 2.08643 2.11642 2.08017 2.08659 1.91761 1.95369 1.94085 1.89509 1.86722 1.88668 1.94785 1.94786 1.93257 1.88790 1.87205 1.87217 2.62127 0.44731 -1.38392 2.72530 0.61643 -1.55753 -0.38629 2.83827 -2.80538 0.41919 1.51791 -1.54071 0.93522 -1.37643 2.89683 1.69723 -1.42768 -2.66152 0.49675 -0.39773 2.76054 -1.39407 1.72466 1.12763 -1.98563 -3.11703 0.05290 -3.03817 0.11954 0.01534 -3.11014 3.02154 -0.11259 -0.03223 3.11683 -3.04823 0.07197 0.06582 -3.09717 3.05271 -0.04443 -0.06022 3.12582 -3.13462 0.02237 -0.01063 -3.13683 3.13434 -0.02543 0.01037 3.13378 0.02402 -3.13583 -3.13382 -0.01048 0.01017 -3.08784 -3.13891 0.04627 3.08685 -0.04045 -0.03212 3.12376 -3.08137 0.02363 0.03775 -3.14044 -0.04454 3.11537 3.07069 -0.05259 0.02680 3.12426 -3.08886 0.00860 -2.06975 0.03719 2.14954 1.04520 -3.13104 -1.01869 -0.01962 3.10723 -3.13914 -0.01230 0.00845 -3.09529 3.10513 0.00139 0.00640 -3.13816 3.13241 -0.01215 -0.00586 3.13851 -3.12912 0.01526 -0.00241 -3.14103 -3.12232 0.02225 0.00213 3.14093 3.12206 -0.02233 -2.64321 -0.52844 1.55585 0.52048 2.63525 -1.56364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.009030 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.860801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 2 3 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 24 25 26 27 27 27 28 28 28 4 5 8 9 3 6 7 11 14 10 29 12 13 16 17 22 23 18 30 19 31 20 21 18 19 27 20 32 21 33 34 35 36 37 25 38 26 39 25 26 28 40 41 42 43 44 45 46 47 1.6259 1.6188 2.0496 1.879 2.2024 1.644 1.6443 1.8756 1.3487 1.3972 1.0375 1.4052 1.4065 1.4357 1.4372 1.4047 1.4048 1.413 1.095 1.4095 1.0935 1.4404 1.4389 1.4218 1.4222 1.5142 1.3954 1.0947 1.3952 1.0972 1.0958 1.0949 1.0943 1.0949 1.4118 1.0945 1.4115 1.0942 1.4205 1.4207 1.5171 1.096 1.0959 1.1075 1.103 1.1058 1.1036 1.1037 1.1073 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 3 3 3 6 6 7 2 1 1 10 1 1 12 8 8 16 2 2 22 9 9 18 9 9 19 3 3 20 18 18 19 10 10 20 10 10 21 12 12 15 13 13 15 14 14 16 14 14 17 11 11 25 11 11 26 25 25 26 22 22 24 23 23 24 15 15 15 42 42 43 24 24 24 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 5 8 9 8 9 9 6 7 11 7 11 11 14 10 29 29 12 13 13 16 17 17 22 23 23 18 30 30 19 31 31 20 21 21 19 27 27 20 32 32 21 33 33 15 34 34 15 35 35 16 36 36 17 37 37 25 38 38 26 39 39 26 28 28 24 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 123.1336 102.8529 110.6019 106.1436 109.2888 102.5279 105.8483 114.7756 99.2446 118.3992 108.5149 108.2547 112.4341 114.1975 101.3891 115.2524 118.2314 117.9359 123.6487 118.3139 122.1779 119.4883 118.2091 118.3107 123.4729 117.3576 120.9314 121.704 117.7125 121.0102 121.2758 120.7549 120.158 119.0743 118.7582 121.4093 119.8156 120.1931 118.3755 121.4196 120.2292 119.347 120.3739 121.3479 119.1568 119.487 121.1186 118.7853 120.049 120.4518 118.2037 121.3391 120.4309 118.0813 121.4533 117.6461 120.6041 121.7439 117.6511 120.7572 121.5835 118.7038 120.664 120.6204 121.2621 119.1939 119.5438 121.2614 119.1851 119.5532 109.8797 111.9338 111.1977 108.5795 106.9913 108.0933 111.6043 111.6033 110.7278 108.1693 107.2625 107.2657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 9 9 4 4 5 5 8 8 6 7 11 3 3 6 6 7 7 2 2 1 1 29 29 1 1 13 13 1 1 12 12 8 8 17 17 8 8 16 16 2 2 23 23 2 2 22 22 9 9 30 30 9 9 31 31 3 3 21 21 3 3 20 20 19 19 27 27 18 18 27 27 18 18 18 19 19 19 10 10 32 32 10 10 33 33 11 11 38 38 11 11 39 39 26 26 28 28 25 25 28 28 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 11 11 11 11 11 11 14 14 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 27 27 27 27 27 27 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 10 29 10 29 10 29 12 13 12 13 12 13 14 14 14 22 23 22 23 22 23 20 21 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 25 38 25 38 26 39 26 39 15 34 15 34 15 35 15 35 16 36 16 36 17 37 17 37 12 34 12 34 13 35 13 35 42 43 44 42 43 44 14 36 14 36 14 37 14 37 24 40 24 40 24 41 24 41 22 40 22 40 23 41 23 41 45 46 47 45 46 150.2344 25.6505 -79.2466 156.1695 35.3734 -89.2105 -22.1497 162.5974 -160.7597 23.9874 86.9355 -88.3174 53.5945 -78.9025 165.9683 97.2455 -81.8063 -152.4937 28.4545 -22.8053 158.1429 -79.866 98.819 64.5662 -113.8016 -178.6052 3.027 -174.0923 6.8514 0.8689 -178.1874 173.1279 -6.4311 -1.8472 178.5939 -174.6292 4.1428 3.7837 -177.4443 174.8812 -2.5611 -3.4681 179.0897 -179.598 1.2757 -0.5988 -179.7251 179.5827 -1.4464 0.5844 179.5553 1.3885 -179.6664 -179.5629 -0.6178 0.592 -176.914 -179.8502 2.6437 176.8311 -2.3381 -1.8679 178.9629 -176.5219 1.3724 2.185 -179.9206 -2.5556 178.5027 175.9454 -2.9963 1.528 179.0028 -176.9975 0.4773 -118.7824 1.9384 122.9538 59.703 -179.5762 -58.5608 -1.1139 178.0289 -179.8478 -0.705 0.4837 -177.3385 177.8995 0.0773 0.3606 -179.8127 179.4762 -0.697 -0.3312 179.8316 -179.2931 0.8697 -0.1365 -179.9627 -178.8944 1.2795 0.1213 179.958 178.8798 -1.2836 -151.5527 -30.3849 89.0329 29.7133 150.8811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 398.3476999999997 AuxInfo=1/0/N:27,28,18,19,25,26,16,17,20,21,12,13,22,23,15,24,10,14,9,11,8,4,5,6,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:47SSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s1;s1;s8;s2;s9;s9;s3;;s10;s10;s12s15;s13s15;s14s16;s14s17;s11;s11;;s22s24;s23s24;s15;s24;s8;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.809310 0.000000 6.732802 1.712462 0.000000 1.449568 9.024652 7.955411 0.000000 1.445005 7.816657 6.562660 2.516453 0.000000 7.622800 1.437896 2.526762 8.914194 7.623082 0.000000 7.976721 1.441565 2.521608 9.043583 8.209096 2.499287 0.000000 1.725707 6.632918 5.576669 2.485018 2.582228 6.683467 6.599793 0.000000 1.718132 7.693108 6.923071 2.597066 2.590010 7.221863 7.900460 2.707551 0.000000 2.801429 5.262111 4.156416 3.847518 3.158818 5.393805 5.316235 1.420422 3.436032 0.000000 9.226219 1.709270 2.583138 10.468098 9.062158 2.608596 2.611488 8.075631 9.213147 6.665771 0.000000 2.701682 8.624924 8.019517 2.919180 3.804299 8.110939 8.685456 3.579993 1.400221 4.483904 10.222437 0.000000 2.713473 6.999117 6.336005 3.883660 3.014141 6.334717 7.407940 3.430303 1.400732 3.624256 8.460962 2.421799 0.000000 5.394993 2.672030 1.382700 6.588204 5.335104 3.138114 3.083999 4.195677 5.655632 2.776067 3.910122 6.749145 5.217602 0.000000 4.524140 8.308331 8.060737 5.193330 5.197787 7.432565 8.553171 5.206082 2.806051 5.565125 9.865580 2.425600 2.426888 7.032556 0.000000 3.206214 4.951845 3.642811 4.496904 2.933283 4.974670 5.379997 2.468085 3.767613 1.409803 6.176105 5.049365 3.536439 2.408840 5.775810 0.000000 4.039915 4.535705 3.682054 4.898161 4.563088 4.888219 4.265216 2.435555 4.458806 1.414065 6.003028 5.281753 4.601702 2.403440 6.193339 2.447224 0.000000 4.001053 8.906885 8.534198 4.308823 4.957787 8.208134 8.989802 4.759111 2.424623 5.444873 10.523713 1.394391 2.798727 7.366890 1.405806 5.920175 6.090649 0.000000 4.007684 7.335898 6.968189 5.013790 4.377844 6.450099 7.755830 4.645187 2.423299 4.757328 8.814465 2.796823 1.393495 5.988005 1.407023 4.690135 5.506875 2.429793 0.000000 4.577514 3.771066 2.365225 5.881229 4.230134 3.882201 4.422186 3.733297 4.928503 2.425324 4.852492 6.182018 4.419307 1.402209 6.522574 1.392479 2.813703 6.879476 5.343891 0.000000 5.200276 3.213050 2.430645 6.195923 5.491828 3.783117 2.972109 3.714537 5.483794 2.432158 4.634509 6.381795 5.321754 1.402019 6.907595 2.821843 1.391667 7.037216 6.086506 2.452612 0.000000 10.028051 2.699601 3.352104 11.183638 9.901618 3.869948 2.989105 8.734267 10.166571 7.337369 1.401488 11.159355 9.539800 4.634787 10.988533 6.976856 6.528406 11.542878 9.978132 5.700216 5.142010 0.000000 9.787965 2.699573 3.390204 11.112575 9.473743 2.977165 3.865215 8.824629 9.686267 7.421803 1.401459 10.747871 8.777609 4.701162 10.173334 6.715494 6.961895 10.972613 9.042658 5.344192 5.656590 2.425201 0.000000 11.715278 4.513839 5.041600 12.971147 11.362663 5.220151 5.222567 10.610171 11.815529 9.190328 2.804585 12.902557 11.011172 6.422926 12.505626 8.546549 8.602163 13.225101 11.379107 7.170218 7.237917 2.426687 2.426561 0.000000 11.246489 3.994798 4.533820 12.419585 11.019008 5.013873 4.369007 9.991575 11.426851 8.587033 2.423005 12.463795 10.756714 5.864218 12.252199 8.126165 7.841124 12.850477 11.194698 6.808346 6.465091 1.393527 2.799389 1.406801 0.000000 11.032438 3.994801 4.562162 12.355473 10.635271 4.360244 5.010732 10.070840 11.000677 8.659458 2.423071 12.095870 10.085268 5.916957 11.524942 7.902385 8.206383 12.339540 10.367535 6.512494 6.882381 2.799598 1.393461 1.406857 2.430865 0.000000 6.015199 8.967550 8.956557 6.645723 6.648450 7.940767 9.220963 6.631563 4.297110 6.890253 10.490473 3.795646 3.788504 8.060493 1.491118 7.060205 7.380370 2.518266 2.507408 7.648596 7.958583 11.664844 10.711009 13.089348 12.905047 12.047682 0.000000 13.094709 6.004503 6.467245 14.351496 12.673813 6.671667 6.673482 12.010261 13.235617 10.593550 4.295237 14.348962 12.414341 7.842892 13.936278 9.904020 10.031597 14.678285 12.785214 8.526725 8.675282 3.791462 3.791952 1.490686 2.512160 2.513093 14.502179 0.000000 2.397443 7.081781 6.086644 2.594615 3.412313 7.257067 6.849611 1.027146 3.382789 2.080180 8.537087 3.944342 4.282304 4.722622 5.775871 3.327970 2.598955 5.142923 5.405340 4.486814 3.976174 9.073401 9.402593 11.077930 10.348778 10.639237 7.168305 12.478228 0.000000 2.851757 9.318575 8.651483 2.503933 4.109406 8.923850 9.264386 3.698897 2.167310 4.840420 10.926939 1.097010 3.416822 7.327765 3.418608 5.583058 5.593452 2.159494 3.893803 6.806037 6.821111 11.778432 11.538097 13.615725 13.097247 12.881009 4.675976 15.064752 3.809503 0.000000 2.876119 6.439027 5.629735 4.244903 2.701482 5.813086 7.007147 3.439688 2.169827 3.316808 7.785597 3.417578 1.095883 4.579886 3.417360 2.827288 4.392806 3.894578 2.155637 3.600768 4.937634 8.880265 8.025732 10.227764 10.037176 9.287859 4.661909 11.596367 4.416298 4.325324 0.000000 2.860725 5.866046 4.514217 4.190394 2.138609 5.772692 6.412624 2.727452 3.555347 2.185732 6.992595 4.929643 3.321058 3.401393 5.720118 1.096895 3.445937 5.857344 4.580214 2.152570 3.917591 7.840497 7.382720 9.229634 8.917925 8.517303 7.050699 10.535297 3.680234 5.466813 2.492047 0.000000 4.330771 5.224380 4.571110 4.910714 5.116540 5.618760 4.683127 2.658836 4.733340 2.176628 6.718412 5.304009 5.103389 3.391474 6.400869 3.434364 1.088166 6.112946 5.936684 3.901867 2.147428 7.128189 7.774197 9.327969 8.462450 9.014567 7.559487 10.757215 2.411361 5.449383 5.096988 4.348528 0.000000 4.855535 9.768120 9.476675 4.910623 5.899700 9.069479 9.756461 5.576473 3.409022 6.347876 11.413498 2.153861 3.887105 8.309118 2.167106 6.931328 6.893936 1.088390 3.418553 7.897955 7.875184 12.407771 11.897562 14.144696 13.735161 13.274937 2.735015 15.608138 5.815274 2.479424 4.982950 6.897880 6.783081 0.000000 4.867545 7.069846 6.826470 5.985873 5.021167 6.031172 7.640391 5.403391 3.409108 5.274138 8.451478 3.885918 2.154191 6.022330 2.167356 4.983620 5.955169 3.418132 1.089100 5.384284 6.308560 9.695365 8.532386 10.919470 10.852735 9.825144 2.714609 12.291733 6.224239 4.982901 2.475906 4.887902 6.496553 4.321238 0.000000 5.220071 3.978468 2.572658 6.575411 4.611022 3.973769 4.910989 4.629277 5.526032 3.421372 4.763594 6.841306 4.838801 2.160793 6.983304 2.166324 3.902273 7.477274 5.694184 1.088939 3.430524 5.698102 4.984675 6.819695 6.657553 6.056750 8.043343 8.102955 5.448694 7.533235 3.872493 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8.463269 9.189722 1.102968 10.816171 7.253789 4.788699 5.615043 7.765558 6.321893 2.424218 3.821958 7.504587 6.026631 6.508620 8.075173 8.877605 10.080386 1.794859 0.000000 6.709987 4.949414 6.553825 7.532376 7.262951 4.698710 4.010627 7.505964 4.843890 6.951996 6.339809 4.536452 4.201520 6.442355 2.174097 6.972054 6.745029 3.308412 2.851198 6.715862 6.486758 6.779697 7.220659 8.769348 8.022224 8.393619 1.105824 10.155187 7.746244 5.457195 4.962682 7.460635 7.058129 3.553991 2.784088 7.010074 6.605308 6.364218 7.167180 8.566654 9.177583 1.779099 1.788008 0.000000 13.252944 6.684525 7.177466 14.775827 13.028589 7.249793 7.574278 12.580605 12.327991 11.224517 4.839726 12.931382 11.179161 8.460630 11.213624 10.315505 10.861695 12.399260 10.573477 8.929241 9.555573 4.616942 4.107825 2.180032 3.429542 2.715833 10.806734 1.103604 13.241056 13.894315 10.893884 10.829217 11.718668 13.011523 9.709890 8.294375 9.437313 5.578954 4.827085 3.754907 2.510098 9.809850 11.570614 10.855398 0.000000 13.548727 6.684723 7.246919 14.989589 13.533070 7.582764 7.226305 12.812148 12.486309 11.428476 4.840282 12.907512 11.423273 8.590586 11.106936 10.707977 10.853332 12.247490 10.681569 9.316536 9.484032 4.110575 4.615402 2.180056 2.719210 3.427392 10.533172 1.103652 13.359366 13.834754 11.304717 11.366131 11.592633 12.727745 9.883617 8.863116 9.166985 4.832942 5.575264 2.516107 3.751137 9.474982 11.161043 10.652087 1.787623 0.000000 13.506823 6.654758 7.631097 14.993921 13.361749 7.236778 7.246564 13.021344 12.369253 11.679912 4.810604 12.852935 11.186250 8.925635 10.893282 10.842520 11.257418 12.149789 10.386408 9.470677 9.944641 4.344332 4.347211 2.171850 3.075366 3.079801 10.270607 1.107308 13.642362 13.849187 11.012129 11.394966 12.065815 12.677558 9.472478 8.897950 9.758119 5.188065 5.189916 3.182272 3.189955 9.283652 10.974003 10.207280 1.780266 1.780341 0.000000 0.3410809 0.0748189 0.0685740 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= 306 306 306 308 309 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 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 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 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= 23005 NPrTT= 116083 LenC2= 18133 LenP2D= 53853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.93D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 297 299 300 302 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1997.30462680062 -1997.23219034962 0.072436451006 -1997.98758353012 -0.755393180502 -1998.09781021925 -0.110226689128 -1998.34581969059 -0.248009471348 -1998.35568172880 -0.009862038210 -1998.35815856197 -0.002476833162 -1998.35905392044 -0.000895358477 -1998.35909444996 -0.000040529513 -1998.35910044709 -0.000005997133 -1998.35901538673 0.000085060363 -1998.35902289448 -0.000007507754 -1998.35902014742 0.000002747061 -1998.35902336060 -0.000003213178 -1998.35902340017 -0.000000039571 -1998.35902340256 -0.000000002394 -1998.35902340271 -0.000000000145 -1998.35902340272 -0.000000000010 -1998.35902340272 -0.000000000002 -1998.35902340 19 1.994034135543e+03 -1.038832350738e+04 3.549695690043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 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. -2.26801207e+00 1.35919822e+00 3.39378813e-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 16 8 8 8 8 8 7 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 -0.059354243 0.045466654 0.084637055 -0.047918139 -0.061666024 -0.074930320 -0.006436190 -0.037559615 -0.038986018 0.146461192 -0.086929431 0.056876209 -0.056211470 -0.016304109 -0.174995799 0.070049771 0.177539490 -0.044685319 0.011265987 -0.061735294 0.181365749 -0.038569483 -0.017543867 0.025865096 0.006914049 0.062586182 0.013690927 0.012178707 0.000088874 0.002042654 -0.061032116 -0.007165101 -0.021852626 0.011183512 -0.015291947 0.008000478 -0.013735977 -0.005918557 -0.012060470 0.010385034 -0.002257129 -0.004710469 0.001560689 0.005389907 0.002104750 0.004900827 -0.000048257 -0.012293800 0.006424671 -0.000392043 -0.000023875 -0.000390037 0.001519321 -0.000303391 -0.000329219 0.000512095 0.000360546 -0.002390925 0.002659233 0.001196019 -0.005192453 -0.004006881 0.008684682 0.008849192 -0.009977868 0.013747341 0.014033843 0.012256858 -0.005963028 -0.004422538 -0.001581665 -0.003267861 -0.001242337 0.000066095 -0.000015555 -0.001420735 0.000144731 -0.000037215 0.000911275 0.013602575 0.003501986 -0.013290397 -0.002036122 -0.005295327 0.009090322 0.004357529 -0.005482703 -0.001132555 -0.000962654 -0.001485408 0.001312199 -0.000230961 -0.000216688 -0.000764560 -0.001343168 0.003531403 0.003325472 -0.000592387 0.004538642 0.003131819 0.001580754 0.002465335 -0.002543622 0.002644234 -0.001697783 -0.002193227 0.000751773 -0.002180954 0.000808724 -0.000535749 -0.001879940 0.001173047 0.001116560 -0.000275873 0.000902063 -0.000679489 0.001281083 -0.002388297 -0.002947949 0.001277170 -0.001389430 0.002000693 -0.003211190 -0.003009877 0.001368046 0.000956189 0.002973119 -0.001180637 0.001995630 -0.000388256 0.002082474 -0.003061995 0.000902173 0.002111838 -0.002644668 -0.000227734 -0.002932505 0.001699913 -0.002763875 0.001973495 0.001739421 0.181365749 0.036012992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1998.51971744214 -1998.51973109873 -0.000013656591 -1998.51958680397 0.000144294755 -1998.51972499170 -0.000138187730 -1998.51973684454 -0.000011852834 -1998.51973818814 -0.000001343605 -1998.51973822631 -0.000000038170 -1998.51973823734 -0.000000011029 -1998.51973823815 -0.000000000808 -1998.51973823820 -0.000000000055 -1998.51973823831 -0.000000000106 -1998.51973823826 0.000000000043 -1998.51973824 12 1.990545841261e+03 -1.047829078974e+04 3.597891955717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 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. (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 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97870 1.00435 1.14853 0.59864 1.79648 1.79723 1.79642 0.20877 0.21006 0.20858 0.69708 0.69254 0.69825 0.35866 0.54392 0.34055 0.74116 1.22717 0.97996 1.00337 1.17025 0.61286 1.79618 1.79870 1.79396 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0.15713 1.17416 0.81429 0.72086 0.75221 0.92954 0.89975 0.91301 0.21839 0.18511 0.20956 1.17419 0.81434 0.72355 0.73351 0.86639 0.92967 0.93936 0.13634 0.23104 0.24881 0.49381 0.22182 0.50828 0.21091 0.50795 0.20162 0.50808 0.19477 0.51252 0.25707 0.51444 0.23958 0.50825 0.21013 0.50945 0.23001 0.50953 0.23225 0.50738 0.20970 0.50799 0.21405 0.51408 0.24113 0.51405 0.24099 0.49912 0.20710 0.51127 0.27243 0.50649 0.26092 0.50916 0.25921 0.50911 0.25950 0.50522 0.25027 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 S O O O O O N 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 0.952863 0.917719 -0.337539 -0.517054 -0.497803 -0.530775 -0.532389 -0.482545 -0.102210 0.316883 -0.087560 -0.267195 -0.207614 0.260621 0.454868 -0.295606 -0.321754 -0.399176 -0.329927 -0.288328 -0.299304 -0.233206 -0.221215 0.450849 -0.358243 -0.360604 -0.816888 -0.797193 0.284373 0.280816 0.290433 0.297145 0.230408 0.245976 0.281615 0.260539 0.258214 0.282913 0.277958 0.244789 0.244962 0.293781 0.216294 0.232586 0.231628 0.231390 0.244505 0.00000 -2.90689064e+00 5.52706752e-01 1.55122657e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3886 1.4048 3.9428 8.4918 -167.5877 -180.7583 -176.4621 2.1112 27.7321 -2.4542 7.3484 -5.8223 -1.5261 2.1112 27.7321 -2.4542 -700.4079 -47.4881 156.3574 -27.2515 71.8790 156.8216 -98.6147 -22.0865 66.7523 -29.4830 -15727.6072 -3069.1033 -1648.2624 878.2164 1138.9277 952.2172 -331.1187 579.4478 -326.2245 -3304.0815 -2960.0108 -758.9224 -182.4317 221.7583 357.5046 0 -1998.5197382 5.383E-9 1.913E-5 5.4633306,-4.3287202,-1.1346104,1.5696121,20.6181539,-1.8246532 C01 [X(C20H19N1O5S2)] -2.9068906 0.5527068 1.5512266 @ -0.000035569 -0.000018907 0.000032196 -0.000010898 -0.000016419 0.000089493 -0.000017814 0.000047845 0.000022907 0.000015494 -0.000016541 0.000017568 -0.000012511 -0.000006741 -0.000017818 0.000012751 -0.000007641 -0.000014174 -0.000002524 -0.000054622 -0.000076407 -0.000005205 0.000015577 -0.000079322 0.000037229 -0.000006483 0.000007425 0.000055724 -0.000019746 0.000058514 0.000017222 0.000034630 0.000007795 0.000010291 0.000013380 -0.000014539 -0.000021415 -0.000024321 -0.000012290 0.000000177 0.000008126 -0.000012237 0.000011330 -0.000009223 0.000000644 -0.000048651 0.000004645 -0.000025507 -0.000006860 0.000002973 0.000001195 -0.000010397 -0.000021989 0.000018384 -0.000001997 0.000023370 0.000001826 0.000005158 0.000012265 -0.000004402 0.000010767 -0.000003090 -0.000010311 0.000005861 -0.000020174 -0.000003030 -0.000009573 -0.000004892 -0.000012559 -0.000004541 0.000006663 0.000006129 -0.000005481 -0.000005043 0.000012462 0.000006245 0.000012068 -0.000004111 0.000007479 0.000008848 0.000010794 -0.000001454 0.000006138 0.000005609 0.000000610 0.000019834 0.000002531 -0.000001138 -0.000006836 0.000001842 0.000001050 0.000005917 -0.000003868 0.000012516 -0.000001374 0.000002544 0.000000186 -0.000006111 -0.000001880 0.000002513 0.000001850 -0.000000535 0.000001754 -0.000004653 -0.000002091 0.000000205 0.000001144 -0.000003448 -0.000010941 0.000003011 -0.000004344 -0.000002505 0.000004444 0.000004370 0.000001837 0.000008620 0.000000736 0.000001105 0.000005768 0.000000910 -0.000001514 0.000006433 -0.000000710 0.000002038 -0.000008448 0.000000335 0.000004697 0.000002781 -0.000002839 -0.000011157 -0.000007397 -0.000001443 -0.000002531 -0.000000597 0.000003935 -0.000000781 0.000010314 0.000003410 0.000001217 0.000004602 -0.000005689 398.3476999999997 AuxInfo=1/0/N:27,18,19,16,17,20,21,12,13,15,10,14,9,8,3,4,5,1;28,25,26,22,23,24,11,6,7,2/E:(2,3)(4,5)(6,7)(8,9)(16,17);(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47SS3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s1;s8;s2;s9;s9;s3;;s10;s10;s12s15;s13s15;s14s16;s14s17;s11;s11;;s22s24;s23s24;s15;s24;s8;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000266873 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H19NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.3476999999997 0 1 AuxInfo=1/0/N:27,18,19,16,17,20,21,12,13,15,10,14,9,8,3,4,5,1;28,25,26,22,23,24,11,6,7,2/E:(2,3)(4,5)(6,7)(8,9)(16,17);(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47SS3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s1;s8;s2;s9;s9;s3;;s10;s10;s12s15;s13s15;s14s16;s14s17;s11;s11;;s22s24;s23s24;s15;s24;s8;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28951.inp" -scrdir="/scratch/" chk=000266873-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 000266873 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 32 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000063 0.082381 0.025030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.152074e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2891.3333215102 334 772 334 109 109 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 0 398.3476999999997 AuxInfo=1/0/N:27,18,19,16,17,20,21,12,13,15,10,14,9,8,3,4,5,1;28,25,26,22,23,24,11,6,7,2/E:(2,3)(4,5)(6,7)(8,9)(16,17);(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47SS3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s1;s8;s2;s9;s9;s3;;s10;s10;s12s15;s13s15;s14s16;s14s17;s11;s11;;s22s24;s23s24;s15;s24;s8;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.028339 0.000000 6.578662 2.202351 0.000000 1.625899 8.423398 7.948090 0.000000 1.618798 7.219296 6.822412 2.853300 0.000000 6.389378 1.644002 3.087172 7.888891 6.280435 0.000000 7.290720 1.644350 3.254148 8.489675 7.775990 2.824550 0.000000 2.049563 6.637838 5.587175 2.885623 2.943847 6.366033 7.012687 0.000000 1.879017 5.812948 5.853499 2.885179 2.856707 5.234686 5.805931 3.066295 0.000000 2.915530 5.372266 4.194854 4.067917 3.569576 5.250221 5.850705 1.397181 3.218135 0.000000 8.805483 1.875561 3.113720 10.243291 8.860724 2.859854 2.855476 8.306992 7.662737 6.982048 0.000000 2.829001 6.266443 6.410452 3.172867 4.112924 5.955757 5.888115 3.768406 1.405192 3.961312 8.139777 0.000000 2.825799 4.795608 5.147870 4.140261 3.138577 3.979307 4.976674 3.781070 1.406487 3.491081 6.586625 2.478506 0.000000 5.334527 2.989402 1.348726 6.676572 5.657346 3.426178 3.829948 4.241747 4.802670 2.847576 4.309232 5.430336 4.289201 0.000000 4.671982 4.651004 5.581448 5.489503 5.451442 4.387010 3.995906 5.389076 2.798750 4.956961 6.418516 2.471472 2.466056 5.069000 0.000000 3.402801 4.814007 3.691177 4.856823 3.413074 4.417925 5.656107 2.432355 3.627617 1.435739 6.286696 4.683346 3.374006 2.461532 5.199707 0.000000 3.978175 4.973977 3.684840 4.903073 4.885186 5.287631 5.194452 2.481180 3.801669 1.437164 6.550492 4.121263 4.076818 2.459831 4.832476 2.481569 0.000000 4.136675 5.742723 6.279035 4.581035 5.254206 5.580293 5.059645 4.903930 2.407487 4.774577 7.565755 1.412995 2.835165 5.543248 1.421756 5.367753 4.631864 0.000000 4.133130 4.099928 4.983979 5.289162 4.542724 3.420242 3.966701 4.903396 2.410123 4.383311 5.875368 2.841906 1.409497 4.428845 1.422225 4.275683 4.576100 2.447406 0.000000 4.615450 3.653674 2.424972 6.104360 4.586351 3.418652 4.724672 3.709842 4.393482 2.454326 4.967949 5.347625 3.786308 1.440355 5.240719 1.395428 2.846470 5.708126 4.285867 0.000000 5.057336 3.866376 2.416534 6.143612 5.768597 4.491016 4.166449 3.742559 4.543135 2.455796 5.300625 4.868234 4.429518 1.438948 4.883394 2.847631 1.395177 5.028616 4.592057 2.481839 0.000000 9.808357 2.825183 3.912515 11.161272 10.017615 4.093795 3.120548 9.225653 8.572377 7.886214 1.404710 8.866121 7.592534 5.168888 7.050299 7.363992 7.239935 8.152860 6.753550 6.065477 5.916874 0.000000 9.231755 2.826723 3.724649 10.759182 9.044599 3.155437 4.110686 8.770207 8.250807 7.465843 1.404813 8.916182 7.074614 4.857718 7.285210 6.538890 7.252764 8.467915 6.518649 5.192447 6.068955 2.474568 0.000000 11.515578 4.676462 5.470156 12.988267 11.445493 5.431210 5.423386 10.918666 10.442676 9.560898 2.800946 10.939386 9.325455 6.777550 9.143025 8.770526 9.109612 10.325770 8.610542 7.389028 7.789994 2.468281 2.468272 0.000000 11.125790 4.136533 5.038903 12.512082 11.250801 5.228452 4.513523 10.501095 9.934801 9.140978 2.409750 10.267088 8.912934 6.355306 8.423967 8.538583 8.515929 9.553078 8.088875 7.190692 7.165724 1.411822 2.835746 1.420461 0.000000 10.626974 4.137356 4.895913 12.158893 10.404496 4.540467 5.238569 10.107925 9.661862 8.785029 2.409659 10.309573 8.481325 6.107687 8.618961 7.846721 8.526357 9.819856 7.896032 6.480222 7.289932 2.835760 1.411539 1.420742 2.444327 0.000000 6.181397 4.580086 5.931155 6.966954 6.919890 4.574595 3.518490 6.770744 4.311680 6.189330 6.120218 3.862178 3.844356 5.738282 1.514236 6.369168 5.840343 2.560904 2.541102 6.147275 5.604462 6.518047 7.117479 8.676572 7.839654 8.338567 0.000000 13.002036 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6.805168 9.171172 8.921824 8.195082 4.726553 10.634392 4.612633 4.356949 0.000000 3.218549 5.563899 4.595751 4.710369 2.750260 4.889612 6.496554 2.633407 3.813184 2.180256 6.975781 5.046184 3.548011 3.464539 5.714941 1.094672 3.463208 5.869392 4.652299 2.176727 3.941737 8.147838 7.060168 9.386091 9.276917 8.349649 6.968533 10.776920 3.661055 5.578793 2.909258 0.000000 4.223624 5.788208 4.578800 4.798522 5.390477 6.207493 5.757033 2.728771 4.089405 2.194289 7.373968 4.080202 4.653835 3.458135 5.093705 3.472450 1.097196 4.617630 5.109672 3.943443 2.167582 7.932865 8.180777 9.923192 9.224197 9.435319 6.074042 11.362331 2.425713 4.169317 5.112266 4.362183 0.000000 4.996177 6.419603 6.988459 5.175634 6.227182 6.434110 5.503683 5.673733 3.403454 5.593174 8.184643 2.169338 3.930904 6.316742 2.180797 6.318845 5.265855 1.095791 3.440951 6.635056 5.647491 8.619011 9.190418 10.892080 10.012564 10.502342 2.771634 12.372777 5.467711 2.522476 5.024164 6.874844 5.060226 0.000000 4.981793 3.498227 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4.400498 2.659244 9.081322 8.349539 7.772615 2.176331 8.475014 7.487181 5.172911 6.647469 7.443503 6.974979 7.670883 6.566011 6.233225 5.668545 1.094454 3.458008 3.467736 2.194760 3.929987 6.004794 4.746065 9.447322 9.350825 7.722154 8.310856 7.544236 8.020540 6.003914 6.240770 5.203993 0.000000 8.623506 2.941256 3.695473 10.196853 8.281842 2.724487 4.435292 8.253902 7.762227 7.008937 2.177815 8.569615 6.537770 4.616609 7.080781 5.940602 7.002201 8.251407 6.136854 4.649437 5.948252 3.458806 1.094174 3.466445 3.929718 2.192593 7.102440 4.743647 9.030480 9.568594 6.126901 6.328127 7.999761 9.069518 5.283184 3.894788 6.264521 4.349471 0.000000 11.957323 4.993997 5.842846 13.289345 12.172956 6.193602 5.100841 11.289472 10.716005 9.929676 3.405213 10.941853 9.751919 7.153628 9.065288 9.426192 9.192795 10.154687 8.865567 8.097218 7.826128 2.168844 3.931725 2.180404 1.095981 3.438759 8.363032 2.757224 11.722971 11.838973 9.836971 10.215265 9.817848 10.519062 8.164890 7.874236 7.373104 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8.463269 9.189722 1.102968 10.816171 7.253789 4.788698 5.615043 7.765557 6.321893 2.424218 3.821958 7.504587 6.026631 6.508620 8.075173 8.877605 10.080386 1.794859 0.000000 6.709987 4.949414 6.553825 7.532376 7.262950 4.698710 4.010626 7.505964 4.843891 6.951996 6.339809 4.536452 4.201521 6.442355 2.174097 6.972055 6.745029 3.308412 2.851197 6.715862 6.486757 6.779697 7.220659 8.769348 8.022223 8.393618 1.105824 10.155186 7.746244 5.457195 4.962683 7.460635 7.058129 3.553992 2.784088 7.010074 6.605308 6.364217 7.167180 8.566654 9.177583 1.779099 1.788008 0.000000 13.252943 6.684524 7.177466 14.775827 13.028588 7.249792 7.574278 12.580605 12.327990 11.224516 4.839726 12.931382 11.179161 8.460630 11.213623 10.315505 10.861694 12.399259 10.573476 8.929240 9.555573 4.616942 4.107825 2.180031 3.429542 2.715833 10.806733 1.103604 13.241056 13.894315 10.893884 10.829217 11.718667 13.011523 9.709889 8.294374 9.437313 5.578954 4.827084 3.754907 2.510098 9.809850 11.570613 10.855398 0.000000 13.548726 6.684722 7.246919 14.989588 13.533070 7.582763 7.226305 12.812148 12.486309 11.428475 4.840281 12.907512 11.423273 8.590586 11.106935 10.707977 10.853332 12.247489 10.681568 9.316535 9.484032 4.110574 4.615402 2.180055 2.719210 3.427391 10.533172 1.103652 13.359366 13.834753 11.304717 11.366130 11.592633 12.727745 9.883617 8.863116 9.166985 4.832942 5.575263 2.516106 3.751137 9.474981 11.161042 10.652086 1.787622 0.000000 13.506823 6.654758 7.631097 14.993921 13.361749 7.236779 7.246565 13.021344 12.369254 11.679912 4.810604 12.852935 11.186250 8.925636 10.893282 10.842520 11.257418 12.149790 10.386409 9.470677 9.944642 4.344332 4.347212 2.171850 3.075366 3.079802 10.270607 1.107308 13.642362 13.849187 11.012129 11.394966 12.065816 12.677559 9.472478 8.897950 9.758120 5.188065 5.189916 3.182272 3.189956 9.283652 10.974004 10.207280 1.780266 1.780341 0.000000 C20H19NO5S2 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 0 398.3476999999997 AuxInfo=1/0/N:27,18,19,16,17,20,21,12,13,15,10,14,9,8,3,4,5,1;28,25,26,22,23,24,11,6,7,2/E:(2,3)(4,5)(6,7)(8,9)(16,17);(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47SS3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s1;s1;s8;s2;s9;s9;s3;;s10;s10;s12s15;s13s15;s14s16;s14s17;s11;s11;;s22s24;s23s24;s15;s24;s8;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3410809 0.0748189 0.0685740 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= 23005 NPrTT= 116083 LenC2= 18133 LenP2D= 53853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.93D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 299 301 303 305 305 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1997.34056575535 -1997.68177129116 -0.341205535807 -1997.31425304654 0.367518244620 -1994.15859398721 3.155659059325 -1994.15889827127 -0.000304284055 -1994.23088473477 -0.071986463499 -1981.01591236377 13.214972370998 -1984.62961720540 -3.613704841626 -1993.62366335699 -8.994046151594 -1996.95155232750 -3.327888970513 -1990.18672940122 6.764822926281 -1997.92489083355 -7.738161432324 -1997.33981809012 0.585072743428 -1997.67075951765 -0.330941427534 -1998.29862256273 -0.627863045082 -1998.40329752481 -0.104674962074 -1998.51143914691 -0.108141622104 -1998.51738388086 -0.005944733946 -1998.51953485355 -0.002150972692 -1998.51969463220 -0.000159778649 -1998.51973783502 -0.000043202819 -1998.51974586535 -0.000008030330 -1998.51974735003 -0.000001484678 -1998.51974758324 -0.000000233214 -1998.51974761418 -0.000000030942 -1998.51974762505 -0.000000010864 -1998.51974762621 -0.000000001166 -1998.51974762664 -0.000000000431 -1998.51974762660 0.000000000039 -1998.51974762673 -0.000000000126 -1998.51974762676 -0.000000000030 -1998.51974763 31 1.990545897098e+03 -1.047829097292e+04 3.597892006684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 402653184 MDV= 402423847 LenX= 402423847 LenY= 402311850 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= 402652376 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= 670000000 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= 2.45D-14 1.00D-09 XBig12= 9.68D+03 9.33D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 5.53D+03 1.47D+01. 141 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 2.95D+01 7.97D-01. 141 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.56D-02 1.30D-02. 119 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 5.51D-06 1.58D-04. 20 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 6.00D-10 2.24D-06. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.04D-13 4.32D-08. 1 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 2.85D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.85D-13 Solved reduced A of dimension 707 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 657.389 -49.630 259.231 17.456 25.254 233.417 2062.834 -526.514 807.079 131.365 50.104 665.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12566.900S Sat Mar 3 12:58:09 2018 -88.30305 -88.27370 -18.79047 -18.78534 -18.78443 -18.78214 -18.78182 -14.04854 -9.97906 -9.97868 -9.96858 -9.96732 -9.94793 -9.94287 -9.94268 -9.94090 -9.93896 -9.93863 -9.93613 -9.93444 -9.93441 -9.93353 -9.93028 -9.92970 -9.92908 -9.92106 -9.91340 -9.89308 -7.89482 -7.86661 -5.91512 -5.91267 -5.91167 -5.88728 -5.88515 -5.88167 -0.98599 -0.96961 -0.93833 -0.89914 -0.88346 -0.86534 -0.81529 -0.81026 -0.77719 -0.73998 -0.73394 -0.70879 -0.70701 -0.70272 -0.67303 -0.66781 -0.65340 -0.61386 -0.60738 -0.58219 -0.58162 -0.57511 -0.55287 -0.54520 -0.53789 -0.49920 -0.48734 -0.48638 -0.46159 -0.45321 -0.44909 -0.44275 -0.43512 -0.43120 -0.42902 -0.41784 -0.41069 -0.40770 -0.40705 -0.40565 -0.40312 -0.40153 -0.39942 -0.39703 -0.39502 -0.37959 -0.37121 -0.36299 -0.35046 -0.34840 -0.34603 -0.34190 -0.33813 -0.33576 -0.33271 -0.32979 -0.32086 -0.31614 -0.27503 -0.26674 -0.26445 -0.26260 -0.26110 -0.25830 -0.25734 -0.25511 -0.25309 -0.25145 -0.24929 -0.24678 -0.24049 -0.23311 -0.20503 -0.16721 -0.12739 -0.08476 -0.08262 -0.06791 -0.06686 -0.05626 -0.04618 -0.03646 -0.02675 -0.00310 -0.00089 0.00035 0.01098 0.05257 0.06818 0.07332 0.07691 0.08534 0.08604 0.09290 0.09419 0.11177 0.11751 0.12559 0.12981 0.13164 0.13493 0.13790 0.14018 0.14439 0.14950 0.15194 0.15432 0.15725 0.16026 0.16424 0.16831 0.17334 0.18176 0.18264 0.19145 0.19651 0.20364 0.20766 0.21910 0.22804 0.23952 0.24474 0.24853 0.25725 0.26330 0.26596 0.27271 0.27612 0.27785 0.29200 0.29447 0.29915 0.30282 0.31269 0.31434 0.32001 0.32230 0.32540 0.32885 0.33410 0.33429 0.33964 0.34264 0.34725 0.34992 0.35228 0.35381 0.35726 0.36400 0.36772 0.37218 0.37766 0.37982 0.38012 0.38575 0.39083 0.39419 0.39626 0.39866 0.40116 0.40519 0.40552 0.41027 0.41877 0.42831 0.43480 0.44744 0.46022 0.46641 0.46997 0.47085 0.47367 0.48362 0.50097 0.50373 0.51051 0.53034 0.53703 0.54482 0.56136 0.56906 0.57777 0.58494 0.59584 0.59774 0.60110 0.60560 0.60973 0.61710 0.62789 0.63401 0.63687 0.64683 0.66026 0.66802 0.66941 0.68479 0.69557 0.71011 0.71323 0.71403 0.72836 0.73254 0.74597 0.75602 0.77748 0.78346 0.79131 0.79325 0.80391 0.80757 0.82009 0.82847 0.84212 0.85150 0.85958 0.87054 0.87564 0.88839 0.89997 0.91970 0.92484 0.93025 0.94444 0.95703 0.96431 0.97250 0.98077 0.98651 0.99238 1.00206 1.01362 1.01898 1.02033 1.03850 1.04465 1.05672 1.06484 1.07640 1.08587 1.11456 1.14925 1.15947 1.17806 1.18627 1.19839 1.22222 1.24635 1.25726 1.28340 1.31285 1.31988 1.34972 1.37786 1.39852 1.42042 1.42741 1.46618 1.48553 1.51612 1.55892 1.73823 5.07172 5.07803 5.09445 5.11370 5.11599 5.16235 7.35178 7.38196 22.25789 22.26430 22.29139 22.49677 22.50980 22.52108 22.54358 22.54836 22.55674 22.58556 22.58813 22.61544 22.62899 22.65167 22.66863 22.67132 22.68688 22.73841 22.75081 22.76583 31.49162 41.38330 41.41200 41.42275 41.42704 41.54465 191.58877 191.62239 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 S O O O O O N 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 0.953116 0.917416 -0.337410 -0.517096 -0.497886 -0.530733 -0.532293 -0.482670 -0.102162 0.317080 -0.087623 -0.267010 -0.207833 0.260651 0.454826 -0.295906 -0.321601 -0.399060 -0.330085 -0.288357 -0.299313 -0.233235 -0.221016 0.450797 -0.358245 -0.360571 -0.816876 -0.797174 0.284392 0.280795 0.290425 0.297151 0.230371 0.245967 0.281655 0.260540 0.258209 0.282943 0.277880 0.244801 0.244963 0.293777 0.216302 0.232582 0.231620 0.231395 0.244498 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 28 S S O O O O O N C C C C C C C C C C C C C C C C C C C C 0.953116 0.917416 -0.337410 -0.517096 -0.497886 -0.530733 -0.532293 -0.198278 -0.102162 0.317080 -0.087623 0.013786 0.082592 0.260651 0.454826 0.001245 -0.091231 -0.153093 -0.048429 -0.027817 -0.041104 0.049708 0.056864 0.450797 -0.113444 -0.115608 -0.074215 -0.089661 0.00000 -3.03977787e+00 6.63629103e-01 1.21757504e+00 6.57388516e+02 -4.96301625e+01 2.59231075e+02 1.74555385e+01 2.52541314e+01 2.33416525e+02 -8.7181 0.0004 0.0011 0.0013 2.4122 6.1946 9.1911 12.3795 20.4578 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 -2.6353 12.1921 20.3561 24.1343 27.3275 43.5730 46.2461 56.3480 73.6601 80.3519 87.0299 105.3802 121.3684 128.7741 132.6391 137.8873 148.3597 155.6405 173.3468 202.3033 220.4600 228.4100 244.9373 279.1502 289.2398 291.0862 299.9375 363.8498 374.5700 374.8733 386.5127 395.4878 399.5831 405.3550 409.1908 411.3187 413.5171 431.5627 463.5504 476.6813 502.0734 504.0336 553.7520 580.9028 584.4050 618.2634 620.2067 623.7551 701.5464 703.4361 744.9680 766.6298 775.2378 775.4690 785.3229 796.9152 816.4642 820.7969 822.0966 831.0850 834.1154 842.5767 843.5729 864.3132 886.8170 956.5746 960.1813 960.3753 964.7695 978.3584 979.8987 981.2066 983.7234 988.1084 990.1753 991.3169 1002.3583 1043.1177 1048.4733 1048.7503 1058.7746 1096.4724 1118.3135 1122.7075 1152.1856 1184.8828 1187.8406 1196.3782 1218.9933 1220.2568 1251.1917 1271.8949 1288.9700 1296.6177 1298.9660 1368.8202 1380.5265 1380.7046 1392.4597 1394.0074 1399.6915 1409.4408 1457.7354 1463.7332 1467.5747 1469.4423 1469.8572 1469.8918 1474.8991 1484.0847 1508.9415 1586.1424 1586.2241 1587.8695 1590.4443 1592.7525 2970.6466 2981.0263 3053.0634 3063.8775 3090.6674 3094.0380 3126.2905 3136.6942 3137.4708 3138.3783 3151.7155 3155.1503 3159.4213 3164.2469 3167.2192 3168.4184 3175.1948 3177.7621 3375.0923 1.2130 5.3830 5.6819 3.4005 4.3660 6.1324 6.3741 6.7341 5.5199 4.9562 6.4831 4.9107 5.8814 5.7833 4.4278 2.6159 2.4243 3.2271 7.9270 8.7228 7.7690 9.2022 6.7948 5.5868 5.5083 5.0748 4.8246 7.6957 3.6734 3.3986 7.6011 6.1798 6.6951 2.8697 3.1305 7.9160 3.1437 6.4835 5.2365 5.4041 3.1978 3.2179 2.6103 5.9449 5.6559 6.9490 6.9599 6.5154 3.4037 3.3080 4.2003 3.9210 4.9707 5.0852 5.6389 1.5947 6.5972 1.4417 1.3986 3.6740 1.4834 1.2589 1.2644 1.8020 14.4475 4.8702 1.4432 1.3219 1.3603 2.0082 1.3889 2.0143 1.7609 2.1727 5.6670 1.3944 1.4819 2.4105 2.3650 1.6277 1.5700 1.3875 1.2809 1.2842 1.2959 1.1374 1.1462 1.1915 3.0154 3.0267 2.9632 4.3461 1.4501 1.2647 1.2741 2.7915 3.9045 5.8451 3.0089 3.4716 1.2178 1.3055 4.9900 2.4850 2.1163 1.0988 1.6408 1.3858 1.0616 1.1029 5.7743 5.9930 5.9445 6.1700 6.8485 5.9839 1.0391 1.0392 1.0962 1.0944 1.0990 1.1001 1.0894 1.0893 1.0882 1.0896 1.0902 1.0890 1.0965 1.0956 1.0958 1.0963 1.0961 1.0979 1.0757 0.0000 0.0005 0.0014 0.0012 0.0019 0.0069 0.0080 0.0126 0.0176 0.0189 0.0289 0.0321 0.0510 0.0565 0.0459 0.0293 0.0314 0.0461 0.1403 0.2103 0.2225 0.2829 0.2402 0.2565 0.2715 0.2533 0.2557 0.6003 0.3037 0.2814 0.6690 0.5695 0.6298 0.2778 0.3088 0.7891 0.3167 0.7115 0.6630 0.7235 0.4749 0.4817 0.4716 1.1820 1.1381 1.5650 1.5774 1.4936 0.9870 0.9644 1.3734 1.3577 1.7601 1.8017 2.0490 0.5967 2.5911 0.5723 0.5569 1.4951 0.6081 0.5266 0.5301 0.7931 6.6944 2.6256 0.7839 0.7183 0.7460 1.1325 0.7857 1.1426 1.0040 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