Gaussian 09 GINC-KIMIK2034 CBGUSER 000299190 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2109999999998 0 1 AuxInfo=1/0/N:21,18,19,10,11,24,25,22,23,13,14,12,8,9,20,15,7,17,16,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:47OOOO1O1CC3C3C3CCC3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s7;s6;s6;;s8s12;s9s12;s1;s3s4s6;s2s5s7;s8;s9;s2;s12;s15;s15;s20s22;s20s23;s10;s10;s10;s11;s11;s11;s13;s14;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15705.inp" -scrdir="/scratch/" chk=000299190.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299190 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 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 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 25 6 15 17 20 16 47 16 17 10 11 16 8 9 17 13 18 14 19 26 27 28 29 30 31 13 14 21 32 33 22 23 34 35 36 37 38 39 24 25 40 41 42 24 43 25 44 45 46 1.4468 1.3981 1.3999 1.3968 1.3782 0.9947 1.2055 1.2045 1.523 1.5188 1.5526 1.4115 1.4147 1.4742 1.4008 1.4913 1.3977 1.4915 1.0971 1.0995 1.1008 1.0994 1.0997 1.0987 1.4011 1.4043 1.493 1.0874 1.0874 1.4028 1.4009 1.0975 1.1005 1.1051 1.0976 1.1007 1.1049 1.4074 1.3982 1.1003 1.1004 1.0981 1.3911 1.096 1.3968 1.0885 1.0891 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 16 1 1 1 10 10 11 8 8 9 7 7 13 7 7 14 6 6 6 26 26 27 6 6 6 29 29 30 13 13 14 8 8 12 9 9 12 1 1 22 3 3 4 2 2 5 8 8 8 34 34 35 9 9 9 37 37 38 2 2 24 12 12 12 40 40 41 15 15 24 15 15 25 20 20 22 20 20 23 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 20 47 10 11 16 11 16 16 9 17 17 13 18 18 14 19 19 26 27 28 27 28 28 29 30 31 30 31 31 14 21 21 12 32 32 12 33 33 22 23 23 4 6 6 5 7 7 34 35 36 35 36 36 37 38 39 38 39 39 24 25 25 40 41 42 41 42 42 24 43 43 25 44 44 22 45 45 23 46 46 119.1162 123.6704 112.5946 102.1549 113.6138 107.4137 114.5841 110.591 108.2113 120.2163 121.1035 118.6678 119.4177 120.6556 119.917 119.4569 120.3656 120.1759 111.2459 111.5501 110.9186 108.447 106.6385 107.8438 112.585 110.9416 111.4956 106.5867 107.6146 107.3343 119.877 120.5626 119.5603 120.537 119.607 119.8559 120.4933 119.8301 119.6766 120.9328 116.2856 122.5147 119.1056 109.5699 131.2956 121.7496 108.125 130.1147 113.0853 111.3402 111.368 107.0408 106.8071 106.8529 113.0138 111.3027 111.5884 107.0339 106.7823 106.7641 112.3397 124.8503 122.7564 111.2513 111.2058 113.0328 107.0033 107.0063 107.021 118.6646 120.093 121.2379 119.005 120.0133 120.9737 118.7076 119.8013 121.4894 118.3495 121.0203 120.6259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 20 20 17 17 47 47 1 1 1 11 11 11 16 16 16 1 1 1 10 10 10 16 16 16 1 1 10 10 11 11 9 9 17 17 8 8 17 17 8 8 9 9 7 7 18 18 7 7 7 13 13 13 7 7 19 19 7 7 7 14 14 14 14 14 21 21 13 13 21 21 13 13 13 14 14 14 1 1 23 23 1 1 22 22 2 2 25 25 2 2 24 24 15 15 43 43 15 15 44 44 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 15 15 17 17 20 20 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 8 8 8 8 9 9 9 9 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 13 13 13 13 14 14 14 14 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 10 11 16 22 23 5 7 24 25 4 6 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 3 4 3 4 13 18 13 18 14 19 14 19 2 5 2 5 12 32 12 32 34 35 36 34 35 36 12 33 12 33 37 38 39 37 38 39 8 32 8 32 9 33 9 33 40 41 42 40 41 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 20 46 20 46 -153.5725 -29.6121 90.0302 -77.6704 108.1187 -1.6221 179.4602 161.9864 -20.6217 1.1346 179.3959 74.2626 -164.5016 -44.2598 -49.0455 72.1903 -167.5679 -171.6618 -50.426 69.8158 64.9125 -54.443 -174.0191 -178.1696 62.4749 -57.1013 -54.2752 -173.6307 66.7932 152.3236 -29.6984 41.6183 -140.4038 -84.6424 93.3356 0.155 179.0193 -178.5507 0.3136 0.2086 179.7509 178.9455 -1.5122 -60.1805 121.023 121.0942 -57.7023 -0.4469 179.671 -179.3197 0.7982 171.1987 -68.2347 50.9148 -9.9426 110.6239 -130.2266 -0.2853 179.7522 -179.8285 0.2091 169.704 -69.816 49.3431 -10.757 109.723 -131.1179 0.3734 -179.7448 -179.7224 0.1595 -0.0024 179.9601 -179.9076 0.0549 121.1418 -119.6855 0.7212 -58.9536 60.219 -179.3742 -173.9238 5.3112 -0.0805 179.1545 173.7604 -5.2206 -0.3505 -179.3315 177.2473 -2.2899 -0.2077 -179.7449 -177.3521 3.3947 -0.2208 -179.474 0.3518 179.8809 -178.8741 0.655 0.4879 179.7441 179.4588 -1.285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 282 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= 18915 NPrTT= 96732 LenC2= 14645 LenP2D= 45158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.39D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00169 0.00280 0.00407 0.00496 0.00590 0.00900 0.01029 0.01124 0.01528 0.01565 0.01660 0.01756 0.01780 0.01886 0.01963 0.01996 0.02023 0.02052 0.02053 0.02068 0.02074 0.02081 0.02095 0.02098 0.02112 0.02125 0.02132 0.02164 0.02193 0.04012 0.05342 0.05429 0.05655 0.05684 0.05857 0.05903 0.07101 0.07172 0.07209 0.07261 0.07280 0.07306 0.07469 0.08267 0.14547 0.15284 0.15585 0.15888 0.15972 0.15981 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16009 0.16012 0.16020 0.16031 0.16043 0.16069 0.16152 0.16287 0.16667 0.17902 0.21832 0.22040 0.23102 0.23226 0.23509 0.23574 0.24019 0.24334 0.24869 0.24954 0.25002 0.25048 0.25085 0.25473 0.27108 0.28468 0.30187 0.30975 0.32312 0.33064 0.33091 0.33176 0.33282 0.33451 0.33597 0.33611 0.33627 0.33643 0.33651 0.33713 0.33750 0.33831 0.33841 0.33899 0.33953 0.33980 0.34028 0.34317 0.34685 0.34855 0.34956 0.35057 0.35116 0.35222 0.37307 0.38744 0.41013 0.41303 0.41480 0.42326 0.42848 0.43486 0.44582 0.45098 0.45372 0.45594 0.46038 0.46141 0.47513 0.48652 0.48832 0.50444 0.58276 0.60288 0.88543 1.00237 RFO step: Lambda=-3.31699370D-08. 1 2 3 0.00219508 0.00000182 0.00000000 0.00000098 0.00000004 0.00000004 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 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 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 2.80761 2.69055 2.67281 2.70036 2.65492 1.88179 2.35582 2.36867 2.91937 2.91938 2.92776 2.70246 2.71021 2.82487 2.67617 2.87332 2.66837 2.87138 2.08413 2.08205 2.08448 2.08527 2.08559 2.08235 2.67117 2.67688 2.86821 2.07292 2.07343 2.67578 2.66950 2.08520 2.08668 2.08638 2.08472 2.08858 2.08558 2.67251 2.67590 2.09063 2.09060 2.08480 2.66154 2.06516 2.66916 2.06866 2.06792 2.05911 2.09726 2.18546 1.90435 1.80968 1.95805 1.91813 1.95434 1.89610 1.92384 2.10296 2.12159 2.05790 2.06720 2.15119 2.06446 2.07040 2.13596 2.07671 1.89988 1.93202 1.92134 1.91259 1.88931 1.90817 1.94979 1.90714 1.91624 1.89123 1.89486 1.90392 2.06066 2.11545 2.10706 2.13385 2.06879 2.08053 2.13093 2.07073 2.08151 2.12568 2.05499 2.09840 2.12172 1.92118 2.24014 2.15143 1.93275 2.19847 1.92577 1.95922 1.94006 1.88578 1.89086 1.85929 1.92869 1.95512 1.93907 1.88746 1.89784 1.85291 1.97345 2.19866 2.11074 1.94014 1.94110 1.94773 1.86705 1.88218 1.88226 2.08128 2.08522 2.11645 2.11047 2.07523 2.09743 2.09850 2.07433 2.11033 2.06679 2.10746 2.10888 -2.79044 -0.67832 1.46859 -1.38399 1.85476 -0.07501 3.09984 3.02839 -0.14132 0.00287 -3.12131 1.12117 -3.05878 -0.94709 -0.99345 1.10979 -3.06171 -3.12235 -1.01912 1.09257 1.09546 -0.99710 -3.08455 3.12201 1.02946 -1.05800 -1.04822 -3.14078 1.05495 3.08519 -0.03748 1.11628 -2.00639 -1.03110 2.12942 -0.00991 3.10320 -3.10917 0.00394 0.02700 -3.13063 3.12777 -0.02986 -0.80233 2.37362 2.38054 -0.72669 -0.01217 3.12560 -3.12672 0.01105 -2.88480 -0.78036 1.30023 0.22835 2.33279 -1.86981 -0.02311 3.12285 3.13397 -0.00326 -2.99723 -0.89139 1.17771 0.12826 2.23410 -1.97998 0.01626 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0.00000 0.00006 0.00012 0.00008 -0.00002 -0.00006 -0.00011 -0.00022 0.00005 -0.00007 -0.00001 0.00003 0.00001 0.00005 -0.00004 0.00008 -0.00009 0.00002 0.00008 0.00000 0.00024 -0.00008 -0.00004 -0.00001 0.00005 -0.00012 0.00008 0.00002 -0.00008 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00010 -0.00007 0.00009 -0.00002 0.00007 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00007 0.00008 -0.00001 -0.00006 0.00007 0.00002 0.00003 -0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00023 -0.00018 -0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00017 0.00018 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00006 0.00002 0.00000 0.00008 -0.00008 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00008 -0.00008 0.00004 -0.00008 0.00004 0.00006 -0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00010 -0.00002 0.00003 0.00175 0.00160 -0.00026 -0.00030 0.00184 0.00210 0.00010 -0.00017 0.00015 0.00017 0.00018 0.00031 0.00033 0.00033 0.00024 0.00026 0.00026 0.00007 0.00005 0.00007 -0.00011 -0.00013 -0.00010 -0.00002 -0.00003 -0.00001 0.00030 0.00000 0.00033 0.00003 0.00029 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00016 0.00002 0.00015 -0.00047 -0.00050 -0.00046 -0.00049 -0.00004 -0.00001 -0.00002 0.00001 0.00101 0.00103 0.00105 0.00100 0.00102 0.00103 0.00003 0.00005 -0.00010 -0.00008 0.00048 0.00052 0.00055 0.00061 0.00066 0.00068 0.00009 0.00006 0.00014 0.00011 -0.00009 -0.00011 -0.00014 -0.00016 -0.00128 -0.00128 -0.00123 -0.00123 -0.00123 -0.00118 -0.00017 -0.00044 -0.00002 -0.00030 0.00014 0.00010 -0.00002 -0.00007 0.00022 0.00024 -0.00003 -0.00001 -0.00029 -0.00043 -0.00001 -0.00015 0.00004 0.00003 0.00032 0.00030 0.00003 0.00017 0.00008 0.00022 2.80768 2.69055 2.67305 2.70027 2.65487 1.88178 2.35588 2.36854 2.91945 2.91940 2.92768 2.70243 2.71018 2.82486 2.67618 2.87334 2.66840 2.87140 2.08413 2.08204 2.08448 2.08527 2.08559 2.08236 2.67119 2.67689 2.86824 2.07292 2.07343 2.67578 2.66952 2.08520 2.08667 2.08639 2.08472 2.08857 2.08560 2.67255 2.67593 2.09064 2.09059 2.08480 2.66156 2.06516 2.66916 2.06866 2.06792 2.05912 2.09724 2.18546 1.90437 1.80959 1.95798 1.91822 1.95432 1.89617 1.92387 2.10299 2.12155 2.05790 2.06719 2.15111 2.06454 2.07039 2.13590 2.07678 1.89989 1.93205 1.92128 1.91258 1.88930 1.90819 1.94978 1.90715 1.91620 1.89125 1.89489 1.90392 2.06068 2.11544 2.10705 2.13384 2.06880 2.08054 2.13091 2.07075 2.08152 2.12592 2.05481 2.09836 2.12169 1.92117 2.24018 2.15142 1.93258 2.19865 1.92579 1.95922 1.94003 1.88578 1.89083 1.85931 1.92871 1.95515 1.93905 1.88746 1.89778 1.85293 1.97345 2.19874 2.11066 1.94012 1.94113 1.94773 1.86706 1.88215 1.88228 2.08127 2.08530 2.11637 2.11051 2.07514 2.09747 2.09856 2.07430 2.11029 2.06681 2.10743 2.10890 -2.79033 -0.67833 1.46862 -1.38224 1.85636 -0.07527 3.09954 3.03023 -0.13921 0.00297 -3.12148 1.12133 -3.05860 -0.94691 -0.99314 1.11012 -3.06138 -3.12212 -1.01886 1.09283 1.09553 -0.99704 -3.08448 3.12190 1.02933 -1.05810 -1.04824 -3.14081 1.05494 3.08548 -0.03748 1.11661 -2.00636 -1.03081 2.12941 -0.00994 3.10316 -3.10918 0.00391 0.02703 -3.13046 3.12779 -0.02970 -0.80280 2.37311 2.38008 -0.72719 -0.01221 3.12559 -3.12674 0.01106 -2.88379 -0.77933 1.30128 0.22935 2.33381 -1.86877 -0.02308 3.12290 3.13387 -0.00333 -2.99676 -0.89087 1.17826 0.12887 2.23476 -1.97929 0.01635 -3.12143 -3.13224 0.01317 0.00181 3.13899 -3.13282 0.00436 2.10490 -2.09987 0.00295 -1.04388 1.03454 3.13735 -3.06206 0.05595 -0.01985 3.09816 3.06323 -0.06612 0.01704 -3.11231 3.12410 -0.00906 0.00878 -3.12438 -3.12340 0.02930 -0.01168 3.14101 0.00709 3.14008 -3.11048 0.02251 -0.00120 3.12928 3.12799 -0.02471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.008557 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.408836e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 25 6 15 17 20 16 47 16 17 10 11 16 8 9 17 13 18 14 19 26 27 28 29 30 31 13 14 21 32 33 22 23 34 35 36 37 38 39 24 25 40 41 42 24 43 25 44 45 46 1.4857 1.4238 1.4144 1.429 1.4049 0.9958 1.2466 1.2534 1.5449 1.5449 1.5493 1.4301 1.4342 1.4949 1.4162 1.5205 1.412 1.5195 1.1029 1.1018 1.1031 1.1035 1.1036 1.1019 1.4135 1.4165 1.5178 1.0969 1.0972 1.416 1.4126 1.1034 1.1042 1.1041 1.1032 1.1052 1.1036 1.4142 1.416 1.1063 1.1063 1.1032 1.4084 1.0928 1.4125 1.0947 1.0943 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 6 17 16 1 1 1 10 10 11 8 8 9 7 7 13 7 7 14 6 6 6 26 26 27 6 6 6 29 29 30 13 13 14 8 8 12 9 9 12 1 1 22 3 3 4 2 2 5 8 8 8 34 34 35 9 9 9 37 37 38 2 2 24 12 12 12 40 40 41 15 15 24 15 15 25 20 20 22 20 20 23 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 20 47 10 11 16 11 16 16 9 17 17 13 18 18 14 19 19 26 27 28 27 28 28 29 30 31 30 31 31 14 21 21 12 32 32 12 33 33 22 23 23 4 6 6 5 7 7 34 35 36 35 36 36 37 38 39 38 39 39 24 25 25 40 41 42 41 42 42 24 43 43 25 44 44 22 45 45 23 46 46 120.164 125.2175 109.1111 103.6871 112.188 109.9007 111.9753 108.6386 110.228 120.4906 121.5579 117.9088 118.4419 123.254 118.2847 118.6251 122.3817 118.9869 108.855 110.6965 110.0847 109.5836 108.2493 109.3299 111.715 109.2712 109.7925 108.3597 108.5675 109.0865 118.0669 121.2064 120.7254 122.2608 118.533 119.2059 122.0935 118.6442 119.2618 121.7927 117.7421 120.2297 121.5654 110.0753 128.3505 123.2678 110.7386 125.963 110.3384 112.2549 111.1571 108.0473 108.3383 106.5292 110.5056 112.0202 111.1006 108.1434 108.738 106.1641 113.0702 125.9737 120.9364 111.1619 111.217 111.5968 106.9743 107.8407 107.8454 119.2485 119.4742 121.2635 120.9208 118.9018 120.1737 120.235 118.8502 120.913 118.4183 120.7488 120.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 6 6 20 20 17 17 47 47 1 1 1 11 11 11 16 16 16 1 1 1 10 10 10 16 16 16 1 1 10 10 11 11 9 9 17 17 8 8 17 17 8 8 9 9 7 7 18 18 7 7 7 13 13 13 7 7 19 19 7 7 7 14 14 14 14 14 21 21 13 13 21 21 13 13 13 14 14 14 1 1 23 23 1 1 22 22 2 2 25 25 2 2 24 24 15 15 43 43 15 15 44 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 6 6 6 15 15 17 17 20 20 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 8 8 8 8 9 9 9 9 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 13 13 13 13 14 14 14 14 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 10 11 16 22 23 5 7 24 25 4 6 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 3 4 3 4 13 18 13 18 14 19 14 19 2 5 2 5 12 32 12 32 34 35 36 34 35 36 12 33 12 33 37 38 39 37 38 39 8 32 8 32 9 33 9 33 40 41 42 40 41 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 20 46 20 -159.8802 -38.8647 84.144 -79.2968 106.2697 -4.2979 177.6077 173.5139 -8.0968 0.1644 -178.8376 64.2384 -175.2549 -54.2645 -56.9202 63.5865 -175.4231 -178.8977 -58.3911 62.5994 62.7654 -57.1294 -176.7317 178.8782 58.9835 -60.6188 -60.0586 -179.9534 60.4443 176.7682 -2.1475 63.9582 -114.9575 -59.0776 122.0067 -0.5679 177.8001 -178.1423 0.2258 1.5472 -179.3718 179.2083 -1.7108 -45.9703 135.9982 136.395 -41.6365 -0.6973 179.0836 -179.1476 0.6333 -165.2869 -44.7112 74.4975 13.0836 133.6593 -107.132 -1.3239 178.9262 179.5634 -0.1865 -171.7289 -51.073 67.478 7.3488 128.0047 -113.4443 0.9315 -178.848 -179.4724 0.7481 0.1087 179.8572 -179.4894 0.259 120.6754 -120.2402 0.2395 -59.7392 59.3453 179.8249 -175.4335 3.2308 -1.136 177.5284 175.5017 -3.794 0.9774 -178.3183 178.985 -0.5329 0.5047 -179.0132 -178.9408 1.7031 -0.6685 179.9754 0.4039 179.9117 -178.2358 1.2721 -0.071 179.2846 179.2158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2109999999998 AuxInfo=1/0/N:21,18,19,10,11,24,25,22,23,13,14,12,8,9,20,15,7,17,16,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:47OOOO1O1CC3C3C3CCC3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s7;s6;s6;;s8s12;s9s12;s1;s3s4s6;s2s5s7;s8;s9;s2;s12;s15;s15;s20s22;s20s23;s10;s10;s10;s11;s11;s11;s13;s14;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522200 0.000000 3.571641 8.230510 0.000000 2.879062 6.537922 2.229145 0.000000 6.393544 2.277084 9.312027 8.005052 0.000000 1.446845 6.436901 2.396589 2.516822 7.229951 0.000000 7.797427 2.327445 10.493161 8.812842 2.431436 8.687024 0.000000 8.293498 2.931735 11.077357 9.241569 3.511877 9.317304 1.411509 0.000000 8.775500 3.422947 11.243990 9.643716 3.121849 9.517380 1.414748 2.450274 0.000000 2.311042 7.683117 2.729992 3.627622 8.269634 1.523026 9.906269 10.512670 10.779543 0.000000 2.482012 6.182820 3.100404 3.319965 6.707132 1.518750 8.281006 9.111535 8.922979 2.559460 0.000000 10.434634 4.919696 12.946228 11.113466 5.125501 11.317137 2.806092 2.433072 2.432599 12.596823 10.920769 0.000000 9.634279 4.239278 12.306629 10.409141 4.738135 10.634758 2.428338 1.400775 2.811528 11.864519 10.407197 1.401145 0.000000 10.044001 4.585788 12.449569 10.758453 4.458587 10.803938 2.428950 2.812448 1.397672 12.094962 10.239062 1.404311 2.428089 0.000000 1.398087 4.130167 4.524202 3.324749 5.097881 2.452863 6.408087 6.936478 7.384225 3.599641 2.820617 9.045695 8.275630 8.646570 0.000000 2.418383 6.910232 1.378213 1.205519 8.080714 1.552629 9.197014 9.735455 10.008795 2.528549 2.488202 11.654773 10.972945 11.208240 3.225811 0.000000 6.488759 1.399947 9.304318 7.764778 1.204454 7.373849 1.474154 2.513025 2.485087 8.536983 6.956349 4.279862 3.787731 3.767464 5.115686 8.019527 0.000000 7.642973 2.918213 10.601885 8.722376 3.845346 8.812403 2.522495 1.491319 3.820152 9.912655 8.840699 3.795560 2.503988 4.303660 6.372241 9.229413 2.933507 0.000000 8.663955 3.850312 10.935039 9.553871 3.073458 9.223455 2.521821 3.817391 1.491527 10.469618 8.416228 3.798287 4.303051 2.504771 7.318397 9.791304 2.876146 5.043876 0.000000 4.133172 1.396755 6.952199 5.365877 2.811690 5.068182 3.674695 4.262730 4.704544 6.289724 4.902907 6.316264 5.599133 5.935332 2.740014 5.628018 2.465555 3.959058 4.865572 0.000000 11.870851 6.374173 14.304529 12.423502 6.596140 12.747507 4.299038 3.802476 3.793159 14.047512 12.354095 1.492982 2.513874 2.503951 10.486025 13.020520 5.772687 5.016781 5.007314 7.769929 0.000000 2.436964 3.619435 4.738286 2.982324 5.141135 3.219694 5.936442 6.374032 6.887553 4.578160 3.499909 8.376051 7.621882 8.047147 1.402805 3.375108 4.844867 5.871364 6.943477 2.407623 9.756071 0.000000 2.377345 3.717191 5.692496 4.706113 4.111148 3.402149 5.793460 6.411496 6.775701 4.276017 3.435589 8.549295 7.800138 8.096097 1.400876 4.483204 4.384730 5.892018 6.665937 2.400161 10.027988 2.458235 0.000000 3.690012 2.329388 6.047641 4.228675 4.153083 4.509941 4.609288 5.042868 5.565957 5.870072 4.515776 6.990462 6.264473 6.683738 2.403136 4.708605 3.642683 4.672172 5.746164 1.407391 8.366727 1.391075 2.823345 0.000000 3.658340 2.477483 6.830710 5.588575 2.775203 4.651373 4.419893 5.084516 5.424873 5.645512 4.477452 7.192941 6.474709 6.739911 2.410607 5.566219 3.000633 4.690769 5.407829 1.398217 8.677958 2.832460 1.396782 2.462769 0.000000 2.685730 7.721282 3.736103 4.568661 8.005821 2.175810 9.845284 10.513088 10.697393 1.097079 2.759803 12.601066 11.891700 12.049520 3.805593 3.490440 8.420775 9.941027 10.323659 6.342584 14.075882 4.992013 4.118575 6.163255 5.487161 0.000000 3.288433 8.575703 2.338497 3.893481 9.178093 2.181448 10.798067 11.446460 11.607432 1.099508 2.938766 13.466616 12.781581 12.919803 4.534708 2.716595 9.441812 10.896903 11.224338 7.195280 14.907314 5.374788 5.275208 6.687195 6.615996 1.782099 0.000000 2.430245 7.937272 3.128687 3.772446 8.645954 2.174491 10.192491 10.665457 11.171313 1.100755 3.497106 12.848309 12.014568 12.457373 3.823032 2.863617 8.852189 9.923937 10.994431 6.546694 14.286480 4.766710 4.544104 6.087709 5.921320 1.762612 1.778285 0.000000 2.828411 5.471761 3.515112 3.171829 6.163593 2.190406 7.534713 8.390823 8.109672 3.519593 1.099422 10.087699 9.635799 9.388869 2.681686 2.709954 6.291451 8.228094 7.604304 4.288528 11.492746 2.962843 3.366840 3.799840 4.134777 3.798374 3.914189 4.343673 0.000000 2.726834 6.026717 4.086310 4.284323 6.190195 2.170200 8.009713 8.904697 8.639272 2.852609 1.099680 10.729007 10.232360 10.000066 2.904550 3.462157 6.614874 8.659206 8.070267 4.766032 12.190598 3.856432 3.043831 4.701345 4.072363 2.615231 3.381241 3.783734 1.763034 0.000000 3.428198 7.162794 2.907752 3.741461 7.626880 2.176351 9.203686 10.087618 9.752697 2.820095 1.098661 11.803575 11.357844 11.059011 3.904480 2.797060 7.902358 9.879995 9.141648 5.927664 13.219559 4.485273 4.514717 5.494332 5.529802 3.045588 2.778671 3.865962 1.773931 1.770959 0.000000 10.162183 4.966773 12.864769 10.892318 5.623383 11.231730 3.413837 2.156345 3.898955 12.434750 11.123837 2.159340 1.087440 3.413114 8.843428 11.514614 4.665759 2.704228 5.390477 6.261573 2.723264 8.156910 8.421648 6.837115 7.144612 12.497705 13.371920 12.500853 10.375467 10.984213 12.101525 0.000000 10.845628 5.487622 13.108218 11.480008 5.205397 11.516958 3.416243 3.899786 2.155877 12.825259 10.845839 2.160205 3.411319 1.087362 9.454497 11.911641 4.639088 5.390978 2.710475 6.790901 2.702490 8.853630 8.906351 7.509934 7.570160 12.766110 13.608103 13.250180 9.967748 10.600643 11.602360 4.308239 0.000000 8.344189 3.892049 11.245593 9.279082 4.940686 9.553040 3.448705 2.170749 4.618076 10.638046 9.691022 4.032546 2.635251 4.837787 7.131220 9.870244 4.016135 1.097528 5.948600 4.867710 5.008940 6.551569 6.757608 5.399351 5.640044 10.722876 11.623778 10.566583 9.080784 9.569766 10.736532 2.375767 5.903736 0.000000 7.586237 3.242486 10.764958 9.007650 3.624140 8.817376 2.902048 2.151635 4.213522 9.797015 8.866754 4.399276 3.179894 4.808620 6.367206 9.396468 3.017504 1.100476 5.315023 4.097094 5.626582 6.103622 5.691851 5.021312 4.502818 9.719943 10.823747 9.782934 8.362714 8.568580 9.928320 3.378598 5.875671 1.767347 0.000000 6.674622 2.265523 9.552844 7.638988 3.756303 7.834578 2.790901 2.155540 4.148044 8.967450 7.929342 4.491784 3.296790 4.826187 5.415419 8.179009 2.792059 1.105134 5.195896 3.117593 5.766107 4.829528 5.091245 3.657880 3.990885 9.068312 9.933289 8.967373 7.312740 7.831189 8.970343 3.562679 5.894739 1.768422 1.771311 0.000000 9.681359 4.937292 11.828771 10.499311 4.079218 10.173148 3.447433 4.615591 2.170127 11.419022 9.284069 4.038247 4.838049 2.638792 8.352567 10.728226 3.955612 5.946885 1.097603 5.948718 4.999291 7.971725 7.700541 6.787390 6.467230 11.254723 12.136545 11.987299 8.458978 8.928596 9.944043 5.904888 2.387232 6.783652 6.225711 6.187086 0.000000 8.097867 3.613683 10.112906 8.754685 3.277505 8.541353 2.910716 4.219770 2.151561 9.849249 7.680732 4.399013 4.812376 3.174378 6.775803 9.012130 2.991635 5.331173 1.100749 4.476963 5.611305 6.310935 6.284201 5.164098 5.133922 9.775666 10.542694 10.419851 6.801856 7.430860 8.353819 5.880205 3.372421 6.246228 5.711482 5.262536 1.767548 0.000000 8.322219 3.859997 10.759476 9.513770 2.454299 8.897726 2.782158 4.136921 2.158276 10.043136 8.065814 4.496917 4.822201 3.303220 7.018513 9.627399 2.700279 5.182152 1.104896 4.698697 5.763540 6.856156 6.195295 5.761057 4.956181 9.791859 10.822225 10.581190 7.359368 7.590107 8.802316 5.889421 3.579006 6.173473 5.231715 5.330827 1.768008 1.770320 0.000000 12.181534 6.744382 14.391947 12.504057 7.124541 12.971671 4.805442 4.451379 4.140554 14.330022 12.528400 2.151874 3.251019 2.816357 10.798714 13.146302 6.253682 5.702233 5.198759 8.121654 1.100319 9.972737 10.443215 8.586462 9.125536 14.412616 15.138749 14.608651 11.608563 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8.470208 9.295267 9.190345 2.790317 1.103649 11.243471 10.650833 10.553983 3.084342 3.493544 7.051372 9.005629 8.744486 5.092189 12.732521 4.159389 3.180131 5.045159 4.287039 2.539740 3.195660 3.776356 1.789668 0.000000 3.458543 7.341810 2.577655 3.937037 7.982354 2.180309 9.484317 10.244157 10.182197 2.810768 1.101933 12.131588 11.544719 11.480740 3.994815 2.778841 8.168392 9.939600 9.768499 6.085987 13.572862 4.671800 4.563488 5.685300 5.610159 3.119337 2.652454 3.832749 1.790614 1.796564 0.000000 10.298082 4.975023 12.640869 10.901836 5.742351 11.337361 3.435728 2.166305 3.929102 12.650333 11.286828 2.171295 1.096943 3.422274 8.939493 11.487210 4.714022 2.686993 5.447811 6.298718 2.756354 8.107973 8.593434 6.752708 7.332952 12.724686 13.519422 12.778728 10.432007 11.359173 12.213989 0.000000 11.184164 5.678277 13.259767 12.145869 5.099509 11.933656 3.439063 3.933682 2.164053 13.272914 11.323362 2.174838 3.422478 1.097213 9.772658 12.346009 4.671909 5.452597 2.699321 7.017852 2.750391 9.261210 9.065167 7.909215 7.681000 13.162028 14.003339 13.738290 10.395556 11.193753 12.100772 4.330647 0.000000 8.556232 3.939077 11.157588 9.255978 5.141861 9.729360 3.481468 2.166971 4.642052 10.938425 9.921154 4.005184 2.596749 4.817498 7.291226 9.897978 4.107915 1.103440 6.028493 4.955679 4.979718 6.496987 7.047331 5.282540 5.952348 11.028051 11.870742 10.935699 9.193227 10.004357 10.914633 2.301969 5.890157 0.000000 7.168295 2.719745 10.069539 8.300420 3.709558 8.399014 2.855098 2.191566 4.227617 9.539451 8.549797 4.569953 3.342179 4.893988 5.891947 8.782997 2.860938 1.104222 5.331097 3.559979 5.858779 5.344722 5.454397 4.186314 4.332131 9.517733 10.506390 9.586979 7.901071 8.509901 9.587622 3.583439 5.973163 1.786571 0.000000 7.111797 2.550267 9.478722 7.644716 4.392302 8.171669 3.023118 2.177767 4.347916 9.469807 8.312143 4.440866 3.174932 4.884373 5.809293 8.265918 3.230359 1.104065 5.531144 3.476740 5.657432 4.886644 5.717651 3.611531 4.685220 9.635018 10.344158 9.537201 7.532275 8.487178 9.266277 3.316549 5.962905 1.789732 1.769735 0.000000 10.078604 5.157719 12.069024 11.283900 3.997090 10.683012 3.487377 4.652295 2.167992 11.955394 9.863111 4.017405 4.827541 2.602091 8.734918 11.263170 4.030828 6.048557 1.103187 6.224967 4.985351 8.472631 7.885940 7.273501 6.583125 11.746804 12.617106 12.554770 8.983554 9.615101 10.572945 5.901584 2.306685 6.809917 6.290756 6.409128 0.000000 8.352806 3.761654 10.287408 9.548418 2.787721 8.908726 2.873631 4.241974 2.188519 10.198074 8.085229 4.550044 4.890199 3.314903 7.025967 9.488674 2.833261 5.376561 1.105229 4.641773 5.824511 6.794671 6.228841 5.671461 4.984925 10.025125 10.845398 10.812847 7.197977 7.873031 8.803775 5.971514 3.545441 6.324685 5.511914 5.514897 1.788270 0.000000 8.975483 4.340295 11.369252 10.543833 2.555071 9.710458 2.963154 4.289210 2.175831 10.869269 8.977313 4.468039 4.864175 3.219215 7.667202 10.467458 3.014090 5.452237 1.103641 5.248561 5.703209 7.613509 6.642331 6.499349 5.330180 10.554854 11.609927 11.427017 8.217311 8.596553 9.783440 5.937901 3.400871 6.302696 5.384652 5.907830 1.793679 1.765985 0.000000 12.556130 6.952810 14.450056 13.060629 7.151130 13.351443 4.877612 4.516454 4.215599 14.766857 12.940256 2.177148 3.289215 2.873235 11.139032 13.499140 6.345950 5.759091 5.270237 8.370869 1.106311 10.334863 10.691623 8.930386 9.344301 14.815599 15.509216 15.103420 11.957528 12.993008 13.722687 3.533443 2.806925 5.741577 6.615950 6.189695 5.021960 5.921150 6.043438 0.000000 12.826203 7.181614 15.098794 13.665117 6.967510 13.750049 4.881134 4.519691 4.210196 15.079151 13.375874 2.177829 3.287328 2.871494 11.410441 14.060968 6.340466 5.753664 5.261363 8.601736 1.106297 10.757599 10.794458 9.357170 9.400808 15.017612 15.895835 15.385413 12.467383 13.301054 14.233432 3.523352 2.805691 5.655172 6.410989 6.460982 5.059253 6.149609 5.749166 1.778325 0.000000 12.430367 6.884869 14.590395 12.984643 7.244417 13.376906 4.887252 4.077505 4.654343 14.738745 13.157461 2.180243 2.662554 3.470304 11.034972 13.522832 6.363856 5.017081 5.985121 8.292090 1.103230 10.211606 10.613767 8.816764 9.282507 14.790722 15.560579 14.953291 12.234540 13.208009 14.024012 2.401072 3.821498 4.693941 5.863726 5.597290 6.002221 6.692421 6.585687 1.785751 1.785792 0.000000 2.716813 4.556769 4.211138 2.281353 6.357694 3.298359 6.905762 7.052339 8.053839 4.637431 3.952524 9.267454 8.296008 9.132687 2.173014 2.947612 5.890754 6.261182 8.379172 3.445441 10.622979 1.092837 3.437558 2.185304 3.943787 5.213804 5.337005 4.682458 3.490268 4.606638 4.746036 8.647048 10.034457 7.008581 6.049541 5.383131 9.346206 7.677808 8.592457 10.907335 11.437336 10.760557 0.000000 2.622906 4.699919 5.913564 5.314322 4.731877 3.563651 6.675127 7.385273 7.587874 4.211400 3.497900 9.519637 8.794283 8.958075 2.165335 4.870467 5.194949 6.959410 7.375200 3.428565 11.035131 3.435980 1.094688 3.909864 2.178919 3.739390 5.147622 4.642337 3.562608 2.903926 4.540374 9.448476 9.719664 7.902919 6.231758 6.682450 8.394986 6.780552 7.033189 11.505690 11.507457 11.436145 4.328345 0.000000 4.656405 2.527456 6.453018 4.743590 4.771514 5.422312 4.629222 4.659881 5.791595 6.849398 5.566639 6.780871 5.829365 6.736804 3.437456 5.319710 3.935225 4.028795 6.364186 2.165876 8.104257 2.182824 3.909438 1.094294 3.442653 7.201173 7.592863 7.017328 4.752166 5.986836 6.427714 6.209154 7.669097 4.843340 4.100353 3.084146 7.297031 5.799559 6.743086 8.377590 8.948856 8.246499 2.537850 5.003891 0.000000 4.607896 2.821284 7.677015 6.756083 2.225385 5.591229 4.313846 5.182654 5.156943 6.566593 5.258857 7.151284 6.549110 6.528463 3.447365 6.588223 2.832953 5.076674 4.999884 2.184075 8.665302 3.941053 2.181707 3.451264 1.089635 6.213589 7.458419 6.988176 4.816044 4.804763 6.280843 7.312312 7.281045 6.093245 4.395095 5.049585 6.059270 4.578074 4.623940 9.171018 9.064992 9.137722 5.033409 2.521230 4.340821 0.000000 4.445362 8.553982 0.995803 2.386619 9.962155 3.295567 10.852169 11.227559 11.758284 3.809414 3.819367 13.225781 12.432168 12.889257 5.172995 1.970156 9.746268 10.619333 11.718278 7.363122 14.558185 5.131916 6.403500 6.330580 7.413709 4.842859 3.450321 4.053656 4.035633 4.861856 3.479692 12.860489 13.632630 11.399629 10.439463 9.706917 12.549282 10.784485 11.943807 14.659687 15.396101 14.794117 4.442553 6.743884 6.661113 8.378138 0.000000 0.6341828 0.0717034 0.0690688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 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 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= 18915 NPrTT= 96732 LenC2= 14455 LenP2D= 44365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.57D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 278 278 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.41863201543 -1149.44581724233 -0.027185226908 -1149.76170529663 -0.315888054295 -1148.74768075840 1.014024538225 -1149.87855222542 -1.130871467013 -1149.97090783986 -0.092355614440 -1149.97479994265 -0.003892102791 -1149.97504746598 -0.000247523338 -1149.97512026402 -0.000072798037 -1149.97512950430 -0.000009240275 -1149.97528713518 -0.000157630880 -1149.97529683388 -0.000009698706 -1149.97529535154 0.000001482344 -1149.97529704642 -0.000001694882 -1149.97529709824 -0.000000051816 -1149.97529709941 -0.000000001171 -1149.97529709950 -0.000000000092 -1149.97529709953 -0.000000000031 -1149.97529710 18 1.145847452654e+03 -6.874925830774e+03 2.484202599840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 1.94099930e-01 -7.67942123e-01 -1.99485101e-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 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 1 1 -0.003842025 0.012925742 0.000456878 -0.007896777 -0.002529555 -0.012548626 0.026308404 -0.008991251 0.008981449 -0.043316078 0.007846040 -0.053608684 0.007048801 -0.002415050 0.071588445 0.011543836 0.003499275 -0.011691311 -0.011622665 -0.003569400 0.000467029 0.003812525 0.003090931 -0.002198831 -0.000624863 -0.000886683 0.005319512 0.016218330 -0.001314337 0.005602387 -0.004209277 -0.011833904 0.008964218 -0.006447806 -0.000108043 -0.003222147 0.000465795 -0.002395992 0.000907848 0.000897480 0.002533692 -0.001491319 0.000999829 0.005692369 0.001610529 0.034141857 -0.005947447 0.042441487 -0.008442694 0.002109181 -0.056011734 0.012029313 0.012127627 -0.006226367 0.006433467 -0.008858611 0.013813654 0.001235223 -0.002899849 -0.008513743 -0.011888797 -0.001523030 -0.005190705 0.004864683 -0.002325399 -0.010093766 -0.000049035 0.000153941 -0.001291922 -0.002512389 -0.000550138 0.001508583 -0.005554052 0.004575976 0.014160756 -0.004331111 -0.000909493 0.003968812 0.000612005 -0.001244076 0.000645535 -0.001617810 0.000363861 -0.003387642 -0.001704364 -0.000429569 -0.003030494 0.000050785 0.003075468 0.002930836 0.004151630 -0.000309437 -0.001135025 -0.001938436 0.004024312 -0.003180024 -0.002747942 -0.005114544 0.001383457 -0.004710838 0.000846839 -0.001834433 0.001000903 0.003002893 0.003732271 -0.001738040 0.000824006 0.000764706 -0.004186965 -0.001866519 -0.001710362 0.003974332 -0.002124390 -0.001450438 0.000433318 -0.000257459 -0.000809243 -0.000779778 -0.003817750 -0.001762502 -0.003184679 -0.001140940 0.002687468 0.000400064 0.003537905 -0.001794906 -0.000983678 0.001574072 0.003190532 0.002426602 0.001759692 0.002018141 -0.002565204 -0.000540205 -0.001792238 0.002209583 -0.000365505 -0.002506630 -0.004363461 0.000704753 -0.000661443 0.071588445 0.011991084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.99779767970 -1149.99783259446 -0.000034914759 -1149.99783215564 0.000000438813 -1149.99783288686 -0.000000731219 -1149.99783290464 -0.000000017777 -1149.99783293510 -0.000000030463 -1149.99783293608 -0.000000000976 -1149.99783293615 -0.000000000072 -1149.99783293613 0.000000000020 -1149.99783294 9 1.144410214196e+03 -6.800303222447e+03 2.447773199001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822383 -18.815782 -18.780769 -18.778773 -18.763719 -10.046930 -10.035024 -9.993762 -9.972215 -9.959859 -9.924439 -9.923675 -9.920493 -9.919977 -9.912334 -9.910152 -9.909808 -9.906394 -9.901638 -9.900622 -9.900093 -9.898241 -9.895676 -9.888273 -9.885176 -1.029951 -1.013355 -0.957014 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0.214208 0.222392 0.229068 0.229434 0.241958 0.243347 0.244957 0.250055 0.257359 0.261138 0.261934 0.265991 0.268392 0.279171 0.284509 0.288329 0.288816 0.297089 0.304470 0.310929 0.314245 0.316279 0.326129 0.329110 0.338397 0.341814 0.350713 0.352530 0.360812 0.363736 0.367111 0.372721 0.377770 0.382175 0.386444 0.387669 0.395320 0.402851 0.407790 0.411215 0.413702 0.417553 0.419968 0.423722 0.434019 0.438418 0.441334 0.454243 0.458056 0.461316 0.466724 0.476760 0.479599 0.482541 0.484322 0.489247 0.497893 0.503894 0.513904 0.519624 0.550696 0.570495 0.578196 0.591429 0.601010 0.605516 0.610066 0.614363 0.639407 0.642017 0.645712 0.649449 0.662492 0.679954 0.700783 0.710035 0.710982 0.730277 0.744667 0.758432 0.774156 0.789363 0.807540 0.814854 0.820998 0.848016 0.860676 0.873086 0.887890 0.893137 0.906739 0.908916 0.918658 0.925660 0.933203 0.945003 0.953529 0.967205 0.982927 0.995204 1.001367 1.033490 1.033943 1.044718 1.053326 1.059467 1.063940 1.070431 1.082094 1.088739 1.095855 1.110751 1.113707 1.135310 1.143546 1.146459 1.151650 1.179139 1.183463 1.210209 1.221721 1.238984 1.256942 1.270815 1.288069 1.294479 1.305028 1.321707 1.343826 1.351171 1.404259 1.409229 1.478220 1.590043 1.709857 1.724487 1.744103 1.807720 22.278265 22.311638 22.383221 22.511133 22.522737 22.576489 22.580021 22.588806 22.607304 22.617916 22.622311 22.633300 22.636596 22.645527 22.652800 22.700760 22.706924 22.720334 22.776282 22.811147 41.440659 41.522759 41.535530 41.558563 41.581984 29.116068 29.114590 29.116715 29.116710 29.116352 15.956627 15.955806 15.960806 15.957317 15.956671 15.955449 15.955372 15.955963 15.953080 15.954198 15.954419 15.954260 15.954007 15.955467 15.953654 15.953578 15.955440 15.955880 15.955487 15.955485 2.503813 2.506311 2.559529 2.794912 2.799994 1.508371 1.559777 1.619874 1.566200 1.505577 1.655787 1.751942 1.479180 1.520389 1.366846 1.501260 1.714490 1.794868 1.500849 1.798330 1.587290 1.514177 1.447860 1.575436 1.491260 1.565917 1.275255 1.926774 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2.272201 1.999498 1.778040 2.122888 1.875770 1.648164 1.825772 1.952786 1.820513 1.485428 2.030045 2.246093 2.276324 2.024352 2.145346 1.806123 2.104975 2.070475 2.398821 1.847907 2.722437 2.116318 2.193479 1.761927 2.082669 1.973237 1.826157 1.916483 1.851393 2.460406 2.300477 2.506878 2.580270 2.537997 3.050635 2.428716 2.802992 2.590484 2.478180 2.170621 2.585364 2.169498 2.576772 2.449250 2.384124 2.312644 2.194333 2.388541 2.526506 2.370746 2.668416 2.662621 2.892096 2.562949 2.872817 2.954487 3.050459 2.839448 2.953460 2.908301 2.948156 2.922662 2.879445 2.895897 2.969707 2.880306 2.993820 2.941410 2.937512 3.003190 2.871103 2.757860 2.824169 2.634860 2.721083 2.836705 2.801082 2.744798 2.690319 2.801730 2.727417 2.642412 2.716431 2.679666 2.954279 2.718880 2.857725 2.917772 2.934660 3.077383 2.876471 2.773520 2.732423 2.799823 2.864524 2.793421 2.959489 2.919163 2.930949 3.090433 4.715201 5.072576 5.217114 5.395624 5.440833 57.408611 57.409740 57.405575 57.405442 57.409454 57.407831 57.407121 57.406364 57.414629 57.393062 57.381885 57.394137 57.393933 57.394792 57.390716 57.393704 57.397460 57.395502 57.383445 57.385351 105.854788 105.848399 105.841369 105.840358 105.839873 1.144410214196D+03 PT12725.100S 2018-04-20T09:04:40.000+02:00 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 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 H H -0.302295 -0.293455 -0.428019 -0.209090 -0.187967 0.256215 0.057912 0.394727 0.355939 -0.729057 -0.756257 0.532043 -0.686772 -0.610091 0.328270 0.170096 0.060567 -0.860932 -0.857168 0.394557 -0.831195 -0.313950 -0.401149 -0.418873 -0.296994 0.223625 0.243113 0.244097 0.252239 0.248786 0.250305 0.250689 0.249047 0.232355 0.236453 0.273414 0.231716 0.235106 0.268083 0.231863 0.232511 0.227941 0.310441 0.256116 0.263812 0.292537 0.378689 0.00000 -10.04693 -10.03502 -9.99376 -9.97222 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-0.00876 1.17444 0.81384 0.75848 0.40405 0.89161 0.84431 0.82512 -0.08345 -0.03522 0.04796 1.17423 0.81424 0.72724 0.70518 0.87699 0.92684 0.91120 0.14842 0.20702 0.20437 1.17422 0.81427 0.72552 0.70838 0.93651 0.86901 0.91564 0.21267 0.15313 0.20476 1.17445 0.81399 0.76207 0.37170 0.88207 0.85535 0.82774 -0.08066 -0.08725 -0.01911 1.17437 0.81396 0.74911 0.56824 0.89531 0.87413 0.85246 0.20167 0.25867 0.25960 1.17436 0.81396 0.74721 0.58114 0.89807 0.87640 0.85099 0.19027 0.24518 0.20804 1.17445 0.81397 0.76900 0.35122 0.76246 0.81715 0.95016 -0.01676 0.19880 -0.13318 1.17473 0.81383 0.81333 0.25200 0.74441 0.73539 0.92871 0.12270 0.13469 0.10859 1.17463 0.81368 0.79779 0.33380 0.86947 0.73411 0.83371 0.09967 0.19275 0.06429 1.17419 0.81427 0.72289 0.73821 0.92490 0.88511 0.92354 0.20478 0.18320 0.23498 1.17418 0.81428 0.72243 0.73678 0.93296 0.89697 0.90634 0.23015 0.19918 0.20003 1.17446 0.81404 0.77271 0.32646 0.73283 0.83318 0.96320 -0.08973 0.20071 -0.11873 1.17419 0.81431 0.72328 0.73310 0.88115 0.93248 0.91956 0.16339 0.24509 0.22740 1.17437 0.81404 0.75321 0.55164 0.92169 0.76305 0.93781 0.02443 0.23406 0.13705 1.17438 0.81402 0.75126 0.56247 0.91509 0.77226 0.92999 0.06511 0.24381 0.14521 1.17436 0.81405 0.74930 0.56944 0.91829 0.77725 0.92819 0.08280 0.24693 0.14660 1.17435 0.81409 0.75181 0.54044 0.92421 0.77024 0.93232 0.03614 0.23687 0.12068 0.50830 0.26015 0.50744 0.26071 0.50780 0.24905 0.50839 0.25046 0.50844 0.25819 0.50689 0.24111 0.51685 0.24425 0.51634 0.24497 0.51287 0.26418 0.50890 0.26122 0.50645 0.24114 0.51307 0.26706 0.50775 0.26183 0.50481 0.23210 0.50732 0.26042 0.50728 0.25996 0.51143 0.26209 0.50687 0.19536 0.51210 0.23997 0.51151 0.23483 0.50666 0.19146 0.47172 0.14586 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 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 H H -0.307452 -0.296943 -0.425419 -0.225162 -0.229239 0.228557 0.011737 0.389218 0.358866 -0.695731 -0.714107 0.499637 -0.647518 -0.585608 0.312730 0.171625 0.086114 -0.806063 -0.813306 0.390865 -0.813959 -0.311339 -0.373601 -0.407206 -0.301148 0.231550 0.231857 0.243144 0.241149 0.233371 0.251999 0.238902 0.238692 0.222947 0.229880 0.252416 0.219866 0.230417 0.263099 0.232257 0.232769 0.226487 0.297765 0.247927 0.253656 0.301880 0.382420 0.00000 1.20923095e-01 -8.87242927e-01 -4.16283313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3074 -2.2551 -1.0581 2.5099 -109.6127 -147.1446 -144.8158 -7.4406 7.8855 -0.1628 24.2450 -13.2869 -10.9581 -7.4406 7.8855 -0.1628 83.1956 -47.9295 -67.8832 -1.7097 -86.5190 -72.7772 55.5907 -17.2014 -21.8813 38.5247 -15297.5985 -1036.8553 -1446.5506 -377.6494 -238.0815 -395.3462 116.8589 -173.9262 158.9398 -3063.5311 -2985.9238 -402.6791 92.0864 -94.0513 -201.5849 0 -1149.9978329 6.325E-9 1.347E-5 18.025549,-9.8784751,-8.1470739,-5.5319151,5.8626909,-0.1210186 C01 [X(C20H22O5)] 0.1209231 -0.8872429 -0.4162833 @ -0.000014502 0.000003043 0.000024354 0.000009047 -0.000009106 -0.000027890 -0.000005094 -0.000001937 -0.000007079 -0.000015132 -0.000003485 -0.000020257 0.000001073 0.000009394 -0.000055703 0.000048369 0.000019422 -0.000038317 0.000019725 0.000009675 0.000003302 -0.000013611 -0.000004235 -0.000005504 -0.000010371 -0.000004940 -0.000014040 -0.000010059 -0.000015313 0.000021212 -0.000015822 -0.000026971 0.000011044 0.000003221 -0.000005727 0.000004015 0.000005946 0.000000902 -0.000012677 -0.000010249 -0.000000037 0.000008380 0.000018910 0.000013341 -0.000016044 0.000003184 -0.000000067 0.000025308 -0.000016616 0.000004087 0.000086150 0.000006101 -0.000011901 -0.000003022 -0.000004809 0.000009639 0.000008644 -0.000008697 0.000009056 0.000016728 -0.000001067 0.000001269 0.000000945 -0.000006547 -0.000017654 -0.000004577 0.000005461 0.000010949 0.000009007 0.000007562 0.000001502 -0.000011645 -0.000017101 -0.000006056 -0.000017231 -0.000001846 0.000005389 0.000000598 0.000000088 0.000010396 -0.000000458 0.000004602 0.000002437 -0.000000402 -0.000000587 0.000001502 0.000004199 -0.000001429 0.000002278 0.000000983 0.000007379 0.000007425 0.000002760 -0.000000347 -0.000005383 -0.000001992 -0.000000670 0.000003705 0.000001953 0.000002345 0.000002475 0.000000676 0.000007518 0.000000304 -0.000001676 0.000001504 -0.000002052 -0.000005357 0.000004721 -0.000000517 0.000003571 0.000004125 0.000000043 0.000004400 0.000000309 0.000001675 0.000000784 0.000000177 -0.000003300 -0.000006334 -0.000001023 -0.000006468 -0.000001760 -0.000003806 -0.000002014 -0.000000505 0.000000656 0.000003144 -0.000000419 0.000001567 0.000004391 -0.000003056 -0.000000700 -0.000005153 0.000002092 -0.000003004 0.000002345 0.000002861 -0.000000503 -0.000007471 0.000011979 320.2109999999998 AuxInfo=1/0/N:21,18,19,10,11,24,25,22,23,13,14,12,8,9,20,15,7,17,16,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:47OOOO1O1CC3C3C3CCC3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s7;s6;s6;;s8s12;s9s12;s1;s3s4s6;s2s5s7;s8;s9;s2;s12;s15;s15;s20s22;s20s23;s10;s10;s10;s11;s11;s11;s13;s14;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000299190 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:21,18,19,10,11,24,25,22,23,13,14,12,8,9,20,15,7,17,16,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:47OOOO1O1CC3C3C3CCC3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s7;s6;s6;;s8s12;s9s12;s1;s3s4s6;s2s5s7;s8;s9;s2;s12;s15;s15;s20s22;s20s23;s10;s10;s10;s11;s11;s11;s13;s14;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16872.inp" -scrdir="/scratch/" chk=000299190-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299190 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 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 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000048 0.099438 0.025219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2058.1219857581 294 688 294 91 91 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 0 320.2109999999998 AuxInfo=1/0/N:21,18,19,10,11,24,25,22,23,13,14,12,8,9,20,15,7,17,16,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:47OOOO1O1CC3C3C3CCC3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s7;s6;s6;;s8s12;s9s12;s1;s3s4s6;s2s5s7;s8;s9;s2;s12;s15;s15;s20s22;s20s23;s10;s10;s10;s11;s11;s11;s13;s14;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655274 0.000000 3.716398 8.129578 0.000000 2.859789 6.743142 2.315513 0.000000 6.611184 2.348753 9.362400 8.343491 0.000000 1.485720 6.588981 2.422488 2.520175 7.520607 0.000000 7.995237 2.394258 10.441880 9.106070 2.450806 8.919782 0.000000 8.429216 2.919646 10.901931 9.320323 3.629002 9.448983 1.430079 0.000000 9.064017 3.591179 11.333960 10.181780 3.022686 9.874295 1.434180 2.486630 0.000000 2.383311 7.908988 2.926613 3.498474 8.646687 1.544864 10.216860 10.748741 11.182043 0.000000 2.515464 6.383914 2.908513 3.566740 7.038813 1.544867 8.569890 9.300234 9.339649 2.561132 0.000000 10.703182 5.053776 12.930381 11.489472 5.160715 11.607299 2.852488 2.478022 2.475059 12.957652 11.267475 0.000000 9.810372 4.280021 12.157723 10.554625 4.821051 10.802984 2.445356 1.416169 2.832294 12.128921 10.630351 1.413524 0.000000 10.341203 4.746699 12.525496 11.293670 4.395497 11.159362 2.447677 2.836480 1.412043 12.497880 10.654673 1.416546 2.426695 0.000000 1.423779 4.234488 4.532278 3.380292 5.295828 2.521969 6.579525 7.035077 7.654800 3.718342 2.927992 9.285036 8.415961 8.921436 0.000000 2.484906 7.003502 1.404922 1.246648 8.316310 1.549306 9.366651 9.754615 10.355490 2.513333 2.538125 11.887295 11.038547 11.549680 3.273587 0.000000 6.651949 1.414392 9.252962 8.021349 1.253444 7.584909 1.494856 2.552912 2.509668 8.830469 7.221000 4.346567 3.831189 3.801795 5.253640 8.167062 0.000000 7.719815 2.845817 10.327944 8.537589 4.122407 8.853901 2.596487 1.520498 3.903063 10.094312 8.949400 3.844607 2.521533 4.355491 6.400949 9.090901 3.046199 0.000000 9.067185 4.122321 11.218694 10.354357 2.910755 9.740556 2.588403 3.894824 1.519470 11.001053 8.998611 3.848714 4.351099 2.526296 7.713193 10.349429 2.948134 5.184462 0.000000 4.233061 1.428967 6.870405 5.535145 2.929641 5.196308 3.773483 4.290628 4.899100 6.487427 5.079992 6.481574 5.672211 6.128412 2.812442 5.705314 2.524587 3.925782 5.174268 0.000000 12.171317 6.535704 14.309190 12.835850 6.651222 13.065583 4.370270 3.868529 3.861557 14.433622 12.729464 1.517791 2.554396 2.550938 10.755859 13.282986 5.864223 5.071329 5.073102 7.963908 0.000000 2.481200 3.688999 4.726561 3.113239 5.324029 3.321014 6.078780 6.354031 7.215841 4.688651 3.726904 8.593551 7.665716 8.368424 1.415960 3.453124 4.951824 5.653271 7.474970 2.447386 10.005973 0.000000 2.427999 3.784732 5.673252 4.773287 4.253578 3.479949 5.925961 6.558833 6.919696 4.461597 3.468830 8.743137 7.968307 8.256430 1.412640 4.527242 4.484050 6.091446 6.846652 2.429787 10.250345 2.452470 0.000000 3.753133 2.371879 5.972392 4.394935 4.305714 4.618495 4.729745 4.979622 5.890376 6.007886 4.739736 7.189952 6.277021 6.995751 2.436681 4.779339 3.721443 4.377659 6.278455 1.414232 8.598560 1.408428 2.815450 0.000000 3.734602 2.534618 6.761061 5.709136 2.884882 4.749195 4.537651 5.244362 5.527597 5.844268 4.554603 7.371483 6.647655 6.864472 2.457879 5.620587 3.080717 4.937847 5.518660 1.416027 8.884429 2.851425 1.412459 2.462559 0.000000 2.634146 7.919148 3.912858 4.440567 8.363629 2.168913 10.137710 10.752358 11.058613 1.102875 2.767104 12.941400 12.154466 12.413698 3.850625 3.471486 8.696286 10.156264 10.791083 6.502603 14.441027 5.046506 4.247721 6.257946 5.643792 0.000000 3.366954 8.743590 2.588258 3.854794 9.485499 2.191716 11.044654 11.615577 11.952397 1.101775 2.848319 13.764824 12.979168 13.265713 4.628929 2.744704 9.670615 11.010768 11.705396 7.341690 15.231606 5.489793 5.393572 6.808427 6.742535 1.801337 0.000000 2.566477 8.218943 3.346194 3.446959 9.091341 2.184889 10.559155 10.963314 11.620165 1.103060 3.513314 13.261776 12.339404 12.905720 3.989203 2.771150 9.204796 10.169888 11.561920 6.798737 14.723274 4.858362 4.841454 6.225308 6.223527 1.787456 1.798670 0.000000 2.823828 5.578274 3.288332 3.568407 6.365765 2.205844 7.726077 8.467858 8.458051 3.528084 1.103479 10.354074 9.758600 9.739894 2.710374 2.805517 6.444717 8.201402 8.142236 4.368758 11.793829 3.191447 3.244968 4.001722 4.061751 3.781777 3.860272 4.365053 0.000000 2.742997 6.390117 3.913240 4.491216 6.684793 2.174876 8.470208 9.295266 9.190344 2.790316 1.103650 11.243471 10.650833 10.553983 3.084342 3.493544 7.051372 9.005629 8.744486 5.092188 12.732520 4.159389 3.180131 5.045160 4.287038 2.539740 3.195660 3.776357 1.789668 0.000000 3.458543 7.341810 2.577655 3.937037 7.982354 2.180309 9.484317 10.244157 10.182197 2.810768 1.101933 12.131589 11.544719 11.480740 3.994816 2.778841 8.168392 9.939600 9.768500 6.085987 13.572863 4.671801 4.563488 5.685301 5.610160 3.119337 2.652454 3.832750 1.790614 1.796566 0.000000 10.298082 4.975023 12.640869 10.901835 5.742351 11.337361 3.435728 2.166306 3.929103 12.650333 11.286828 2.171294 1.096943 3.422274 8.939493 11.487211 4.714021 2.686993 5.447811 6.298719 2.756354 8.107973 8.593435 6.752708 7.332952 12.724686 13.519422 12.778728 10.432007 11.359173 12.213990 0.000000 11.184164 5.678278 13.259767 12.145868 5.099510 11.933655 3.439064 3.933682 2.164054 13.272913 11.323361 2.174839 3.422478 1.097213 9.772658 12.346009 4.671909 5.452598 2.699321 7.017853 2.750391 9.261209 9.065168 7.909215 7.680999 13.162028 14.003338 13.738290 10.395556 11.193752 12.100773 4.330647 0.000000 8.556232 3.939077 11.157588 9.255978 5.141862 9.729360 3.481469 2.166972 4.642053 10.938425 9.921154 4.005184 2.596750 4.817498 7.291226 9.897979 4.107915 1.103440 6.028494 4.955680 4.979718 6.496987 7.047331 5.282539 5.952348 11.028052 11.870742 10.935700 9.193228 10.004357 10.914633 2.301969 5.890157 0.000000 7.168296 2.719746 10.069539 8.300421 3.709559 8.399014 2.855099 2.191566 4.227618 9.539452 8.549797 4.569952 3.342179 4.893989 5.891948 8.782998 2.860939 1.104221 5.331098 3.559980 5.858779 5.344723 5.454398 4.186314 4.332131 9.517734 10.506390 9.586979 7.901072 8.509901 9.587623 3.583439 5.973164 1.786571 0.000000 7.111797 2.550267 9.478722 7.644715 4.392302 8.171669 3.023118 2.177767 4.347917 9.469807 8.312143 4.440867 3.174932 4.884374 5.809293 8.265919 3.230359 1.104065 5.531145 3.476741 5.657433 4.886643 5.717651 3.611530 4.685220 9.635018 10.344158 9.537201 7.532276 8.487178 9.266278 3.316549 5.962905 1.789732 1.769735 0.000000 10.078604 5.157719 12.069023 11.283899 3.997090 10.683012 3.487377 4.652295 2.167992 11.955394 9.863111 4.017405 4.827541 2.602090 8.734918 11.263170 4.030828 6.048556 1.103187 6.224967 4.985351 8.472630 7.885940 7.273501 6.583124 11.746804 12.617106 12.554770 8.983555 9.615101 10.572946 5.901583 2.306685 6.809917 6.290756 6.409128 0.000000 8.352805 3.761654 10.287408 9.548417 2.787721 8.908725 2.873630 4.241974 2.188519 10.198073 8.085228 4.550044 4.890199 3.314903 7.025967 9.488674 2.833261 5.376561 1.105230 4.641773 5.824511 6.794670 6.228841 5.671460 4.984924 10.025125 10.845398 10.812847 7.197977 7.873031 8.803775 5.971514 3.545441 6.324685 5.511914 5.514897 1.788271 0.000000 8.975483 4.340295 11.369252 10.543833 2.555072 9.710458 2.963154 4.289210 2.175831 10.869269 8.977313 4.468039 4.864176 3.219216 7.667202 10.467458 3.014090 5.452237 1.103641 5.248562 5.703209 7.613509 6.642331 6.499349 5.330179 10.554854 11.609926 11.427017 8.217311 8.596552 9.783441 5.937901 3.400871 6.302697 5.384653 5.907830 1.793678 1.765985 0.000000 12.556130 6.952811 14.450056 13.060629 7.151130 13.351443 4.877612 4.516455 4.215599 14.766857 12.940256 2.177148 3.289214 2.873235 11.139033 13.499140 6.345950 5.759091 5.270237 8.370869 1.106312 10.334863 10.691624 8.930386 9.344301 14.815600 15.509216 15.103421 11.957529 12.993009 13.722687 3.533443 2.806926 5.741578 6.615949 6.189696 5.021960 5.921150 6.043438 0.000000 12.826202 7.181615 15.098794 13.665117 6.967511 13.750049 4.881134 4.519691 4.210196 15.079151 13.375874 2.177829 3.287328 2.871494 11.410441 14.060968 6.340466 5.753664 5.261363 8.601737 1.106296 10.757598 10.794458 9.357170 9.400808 15.017612 15.895835 15.385413 12.467383 13.301054 14.233432 3.523352 2.805691 5.655172 6.410989 6.460982 5.059253 6.149609 5.749166 1.778324 0.000000 12.430367 6.884870 14.590395 12.984643 7.244417 13.376906 4.887252 4.077506 4.654343 14.738745 13.157461 2.180242 2.662554 3.470304 11.034972 13.522832 6.363855 5.017081 5.985121 8.292090 1.103230 10.211606 10.613767 8.816764 9.282507 14.790722 15.560579 14.953292 12.234541 13.208009 14.024013 2.401072 3.821498 4.693941 5.863726 5.597291 6.002220 6.692420 6.585687 1.785750 1.785791 0.000000 2.716813 4.556770 4.211138 2.281352 6.357694 3.298359 6.905762 7.052339 8.053840 4.637431 3.952524 9.267454 8.296009 9.132687 2.173015 2.947612 5.890754 6.261183 8.379172 3.445441 10.622979 1.092838 3.437558 2.185305 3.943787 5.213804 5.337005 4.682458 3.490268 4.606638 4.746037 8.647049 10.034458 7.008582 6.049542 5.383131 9.346207 7.677808 8.592458 10.907336 11.437336 10.760558 0.000000 2.622906 4.699918 5.913563 5.314321 4.731877 3.563650 6.675127 7.385272 7.587873 4.211400 3.497901 9.519637 8.794283 8.958075 2.165335 4.870468 5.194949 6.959409 7.375200 3.428565 11.035131 3.435980 1.094688 3.909864 2.178919 3.739390 5.147622 4.642337 3.562608 2.903925 4.540375 9.448475 9.719664 7.902918 6.231759 6.682450 8.394985 6.780551 7.033189 11.505690 11.507456 11.436145 4.328345 0.000000 4.656405 2.527456 6.453018 4.743590 4.771514 5.422312 4.629222 4.659881 5.791596 6.849398 5.566639 6.780871 5.829366 6.736804 3.437457 5.319711 3.935226 4.028796 6.364187 2.165876 8.104257 2.182824 3.909439 1.094294 3.442654 7.201174 7.592863 7.017329 4.752167 5.986837 6.427715 6.209155 7.669098 4.843340 4.100353 3.084146 7.297031 5.799559 6.743086 8.377590 8.948856 8.246499 2.537850 5.003891 0.000000 4.607896 2.821285 7.677014 6.756082 2.225385 5.591228 4.313847 5.182654 5.156943 6.566592 5.258857 7.151284 6.549111 6.528464 3.447364 6.588223 2.832953 5.076674 4.999885 2.184075 8.665303 3.941053 2.181707 3.451264 1.089635 6.213588 7.458419 6.988176 4.816044 4.804762 6.280843 7.312313 7.281046 6.093245 4.395096 5.049586 6.059270 4.578074 4.623940 9.171018 9.064992 9.137722 5.033409 2.521230 4.340822 0.000000 4.445362 8.553982 0.995803 2.386619 9.962154 3.295567 10.852169 11.227559 11.758284 3.809414 3.819367 13.225781 12.432168 12.889257 5.172995 1.970156 9.746268 10.619333 11.718278 7.363121 14.558185 5.131916 6.403500 6.330581 7.413709 4.842859 3.450320 4.053656 4.035632 4.861856 3.479692 12.860489 13.632630 11.399629 10.439464 9.706917 12.549282 10.784485 11.943807 14.659687 15.396100 14.794117 4.442553 6.743884 6.661113 8.378138 0.000000 C20H22O5 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 0 320.2109999999998 AuxInfo=1/0/N:21,18,19,10,11,24,25,22,23,13,14,12,8,9,20,15,7,17,16,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,23.1/rA:47OOOO1O1CC3C3C3CCC3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s7;s7;s6;s6;;s8s12;s9s12;s1;s3s4s6;s2s5s7;s8;s9;s2;s12;s15;s15;s20s22;s20s23;s10;s10;s10;s11;s11;s11;s13;s14;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6341828 0.0717034 0.0690688 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= 18915 NPrTT= 96732 LenC2= 14455 LenP2D= 44365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.57D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.44744247234 -1149.37193876269 0.075503709656 -1149.72726117077 -0.355322408082 -1149.82508723123 -0.097826060457 -1149.98434276152 -0.159255530299 -1149.99530136817 -0.010958606641 -1149.99697966884 -0.001678300674 -1149.99762244837 -0.000642779527 -1149.99768172288 -0.000059274511 -1149.99768644976 -0.000004726883 -1149.99776055678 -0.000074107022 -1149.99776888489 -0.000008328113 -1149.99776802456 0.000000860332 -1149.99776905516 -0.000001030596 -1149.99776909041 -0.000000035251 -1149.99776909163 -0.000000001217 -1149.99776909182 -0.000000000191 -1149.99776909187 -0.000000000050 -1149.99776909188 -0.000000000013 -1149.99776909 19 1.144410571472e+03 -6.800304026169e+03 2.447773699847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 939523328 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= 630000000 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= 1.85D-14 1.00D-09 XBig12= 6.29D+02 1.37D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.95D+02 2.61D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 7.09D-01 6.33D-02. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.61D-04 1.27D-03. 94 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.27D-08 1.39D-05. 8 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.77D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.25D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 669 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.306 11.647 218.937 -18.342 0.065 156.256 562.470 26.377 458.565 -40.872 -12.838 274.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6069.500S 2018-04-20T09:30:17.000+02:00 -18.82239 -18.81577 -18.78077 -18.77877 -18.76370 -10.04694 -10.03500 -9.99376 -9.97221 -9.95985 -9.92443 -9.92367 -9.92050 -9.91997 -9.91233 -9.91014 -9.90980 -9.90639 -9.90163 -9.90062 -9.90009 -9.89824 -9.89567 -9.88827 -9.88518 -1.02995 -1.01335 -0.95702 -0.94608 -0.94150 -0.79059 -0.78214 -0.74255 -0.71985 -0.71119 -0.68569 -0.68008 -0.64287 -0.63555 -0.63323 -0.61257 -0.61056 -0.59053 -0.56080 -0.54609 -0.52681 -0.51946 -0.50568 -0.47782 -0.46957 -0.44275 -0.44054 -0.43159 -0.42704 -0.41971 -0.41029 -0.40097 -0.39849 -0.39257 -0.38942 -0.38111 -0.38075 -0.37753 -0.37464 -0.37089 -0.36720 -0.36061 -0.35975 -0.35377 -0.35206 -0.34869 -0.34834 -0.33619 -0.33430 -0.32787 -0.32579 -0.31969 -0.31398 -0.30413 -0.29827 -0.29733 -0.29275 -0.28774 -0.27400 -0.24593 -0.23394 -0.23166 -0.23058 -0.21585 -0.21515 -0.20242 -0.07990 -0.06468 -0.04318 -0.03481 -0.03352 -0.00836 0.02398 0.05368 0.06244 0.08594 0.08956 0.09181 0.09605 0.09997 0.10234 0.10783 0.11268 0.11515 0.12233 0.12654 0.13921 0.14022 0.14148 0.15061 0.15414 0.15674 0.15990 0.16373 0.16499 0.16659 0.16980 0.17492 0.17778 0.17872 0.18103 0.18636 0.19065 0.19542 0.20145 0.20477 0.21422 0.22240 0.22909 0.22946 0.24197 0.24335 0.24496 0.25007 0.25738 0.26115 0.26195 0.26599 0.26839 0.27916 0.28454 0.28833 0.28883 0.29710 0.30446 0.31093 0.31423 0.31625 0.32612 0.32908 0.33839 0.34183 0.35078 0.35255 0.36081 0.36375 0.36711 0.37273 0.37777 0.38219 0.38644 0.38770 0.39533 0.40287 0.40782 0.41121 0.41373 0.41756 0.41999 0.42376 0.43405 0.43842 0.44136 0.45426 0.45805 0.46133 0.46676 0.47676 0.47963 0.48255 0.48433 0.48924 0.49792 0.50390 0.51393 0.51965 0.55069 0.57049 0.57820 0.59146 0.60100 0.60551 0.61006 0.61438 0.63941 0.64202 0.64571 0.64947 0.66251 0.67995 0.70079 0.71005 0.71098 0.73028 0.74466 0.75841 0.77416 0.78939 0.80759 0.81484 0.82098 0.84802 0.86066 0.87309 0.88790 0.89314 0.90675 0.90891 0.91866 0.92567 0.93320 0.94500 0.95352 0.96721 0.98294 0.99520 1.00138 1.03349 1.03395 1.04473 1.05333 1.05945 1.06395 1.07042 1.08211 1.08873 1.09586 1.11074 1.11373 1.13531 1.14354 1.14646 1.15165 1.17913 1.18346 1.21025 1.22170 1.23899 1.25693 1.27081 1.28807 1.29448 1.30501 1.32170 1.34380 1.35118 1.40427 1.40923 1.47822 1.59004 1.70989 1.72449 1.74411 1.80771 22.27827 22.31164 22.38322 22.51114 22.52274 22.57650 22.58002 22.58881 22.60731 22.61792 22.62231 22.63330 22.63660 22.64553 22.65280 22.70076 22.70693 22.72034 22.77629 22.81115 41.44066 41.52277 41.53553 41.55858 41.58199 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 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 H H -0.307431 -0.296961 -0.425375 -0.225123 -0.229429 0.228309 0.012048 0.389141 0.358798 -0.695664 -0.713953 0.499439 -0.647496 -0.585571 0.312851 0.171572 0.086501 -0.806160 -0.813395 0.390874 -0.813938 -0.311364 -0.373649 -0.407044 -0.301386 0.231538 0.231847 0.243132 0.241129 0.233353 0.251971 0.238893 0.238683 0.222957 0.229889 0.252436 0.219865 0.230429 0.263109 0.232264 0.232776 0.226492 0.297745 0.247942 0.253631 0.301904 0.382421 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 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 -0.307431 -0.296961 -0.042954 -0.225123 -0.229429 0.228309 0.012048 0.389141 0.358798 0.010854 0.012501 0.499439 -0.408603 -0.346888 0.312851 0.171572 0.086501 -0.100877 -0.099993 0.390874 -0.122406 -0.013619 -0.125708 -0.153414 0.000517 0.00000 7.42940509e-02 -1.81988300e-02 9.84475430e-01 3.77306172e+02 1.16468443e+01 2.18937106e+02 -1.83424261e+01 6.45529202e-02 1.56256038e+02 -8.2659 -0.4940 -0.0007 -0.0002 0.0009 4.9884 10.2244 18.6290 23.2519 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 7.1162 18.5718 23.2452 37.3509 41.9613 48.4332 53.3782 73.9970 79.8871 117.9232 147.2400 149.6696 167.1784 177.7769 189.9843 192.9641 204.6584 221.8449 242.6707 244.2413 244.9720 273.8937 279.5649 302.6568 313.5112 331.5157 335.0768 349.1937 365.5993 403.8305 418.3554 423.2928 481.6487 492.3096 512.7605 526.1558 529.5794 547.0909 553.9188 563.4196 579.9364 595.5617 603.1619 631.3160 663.9504 686.0447 718.5924 720.7472 736.8526 767.9469 783.3974 806.9338 835.3452 856.9970 868.7671 869.6643 898.4048 924.1946 939.4649 939.7386 956.2071 965.2888 979.4853 999.9878 1004.0014 1010.8375 1017.0121 1019.5520 1023.7948 1043.3604 1046.0529 1047.9137 1052.9310 1104.1484 1140.2501 1153.9383 1164.3991 1170.5078 1186.3305 1194.1696 1205.3638 1226.5281 1257.9882 1283.2605 1289.5149 1312.9112 1360.9799 1362.7383 1375.6295 1395.3036 1397.4144 1400.4145 1404.0009 1408.6057 1415.4739 1436.7205 1454.1675 1461.6282 1462.5452 1468.8729 1470.4717 1471.0371 1474.7219 1477.2251 1482.3918 1483.6757 1489.3901 1574.6297 1577.7515 1606.7688 1616.2914 1618.4317 1662.6228 2977.9168 2989.9466 2991.1602 2999.9587 3005.3067 3056.0390 3073.8070 3077.7011 3087.2575 3088.3494 3092.2709 3098.8887 3107.8319 3113.9141 3118.1589 3122.6989 3123.0916 3156.1604 3158.5836 3184.0089 3212.2449 3510.0117 4.5218 5.1004 3.9080 4.2540 6.2763 1.3038 3.0440 5.8618 5.1958 6.8150 1.1960 3.5095 4.5125 1.8350 1.3718 1.2994 5.2470 2.4085 1.9020 4.1737 1.1388 4.5662 2.6909 3.9998 4.0501 2.9467 4.0228 4.2114 5.9550 6.1096 3.4734 4.3464 3.6526 3.7853 4.5152 3.3635 3.9765 3.6539 3.9820 3.7866 1.4542 2.8065 4.2828 6.4564 4.6313 4.8939 4.2026 4.7468 4.6607 4.2991 5.9171 5.7467 1.2576 1.9004 1.2993 2.8818 1.3065 2.2696 1.6334 2.4380 3.4211 1.3340 1.3256 5.8447 2.9946 1.3862 2.6332 1.7626 1.6167 1.5539 1.5575 1.6731 1.6704 1.2911 2.8624 1.6098 2.2451 2.0740 1.8322 3.6586 3.4652 2.3636 1.4533 1.8941 1.4575 6.6115 7.0771 7.0200 1.1957 1.2067 1.2989 1.2866 1.2566 3.7538 2.0395 1.9617 1.0494 1.0588 1.0732 1.1052 1.0519 1.0552 1.7838 1.2300 1.1710 1.1150 1.3438 7.0532 7.4898 6.7863 10.4108 5.8938 9.4841 1.0374 1.0369 1.0365 1.0352 1.0347 1.0974 1.0966 1.0973 1.0988 1.1004 1.1004 1.1007 1.1005 1.1002 1.0912 1.1006 1.0919 1.0910 1.0902 1.0960 1.0946 1.0642 0.0001 0.0010 0.0012 0.0035 0.0065 0.0018 0.0051 0.0189 0.0195 0.0558 0.0153 0.0463 0.0743 0.0342 0.0292 0.0285 0.1295 0.0698 0.0660 0.1467 0.0403 0.2018 0.1239 0.2159 0.2345 0.1908 0.2661 0.3026 0.4690 0.5870 0.3582 0.4588 0.4992 0.5405 0.6995 0.5486 0.6571 0.6444 0.7199 0.7082 0.2882 0.5865 0.9180 1.5161 1.2029 1.3571 1.2786 1.4528 1.4909 1.4938 2.1396 2.2047 0.5170 0.8223 0.5778 1.2842 0.6213 1.1421 0.8494 1.2685 1.8430 0.7324 0.7493 3.4435 1.7785 0.8345 1.6047 1.0795 0.9984 0.9967 1.0041 1.0825 1.0911 0.9274 2.1927 1.2630 1.7934 1.6742 1.5193 3.0740 2.9663 2.0950 1.3551 1.8378 1.4279 6.7146 7.7235 7.6809 1.3332 1.3842 1.4944 1.4866 1.4594 4.3883 2.4075 2.3857 1.3074 1.3327 1.3526 1.4050 1.3401 1.3454 2.2857 1.5815 1.5161 1.4462 1.7563 10.3037 10.9849 10.3226 16.0242 9.0957 15.4466 5.4202 5.4617 5.4639 5.4894 5.5061 6.0384 6.1046 6.1237 6.1706 6.1839 6.1992 6.2278 6.2628 6.2857 6.2508 6.3234 6.2749 6.4030 6.4081 6.5465 6.6543 7.7247 0.8681 0.7118 0.1835 1.2868 0.5827 0.3431 1.2532 1.4293 2.1751 0.2386 0.7539 1.8469 0.3849 2.9810 0.6869 0.3321 1.2694 0.1991 0.4746 2.8308 0.2424 2.1324 1.3108 4.7707 9.5811 0.3867 1.9926 4.0020 2.0577 2.4824 0.1836 1.2307 7.5601 2.7086 1.4376 4.1975 0.6477 41.3570 14.7185 7.5162 93.3635 39.5257 4.9350 0.8360 18.0677 12.1991 10.1206 29.6026 8.2427 2.1734 2.7358 1.6975 0.6242 56.6449 24.5325 46.6994 0.3273 39.4976 13.8185 1.0326 24.2193 0.1007 4.5565 279.5080 393.8108 28.3313 203.5945 23.9413 1.9162 1.4255 5.3591 10.3953 39.0151 20.5361 633.7385 23.1472 64.6545 12.3714 10.0968 4.0626 20.4062 175.2321 16.2058 8.8101 8.5020 6.8239 1.2660 9.2331 21.2818 12.7983 11.2965 20.5267 9.4681 11.0524 8.2783 108.8956 6.7780 3.9934 19.4619 5.3261 16.8718 13.9875 199.3964 32.8197 43.3233 73.3464 14.0802 14.2007 6.0177 15.3964 174.6713 76.7413 210.5833 36.1555 29.7902 14.7655 9.6515 13.8039 18.1877 17.1345 13.7546 14.6190 30.7759 20.8444 13.4872 18.8718 10.8887 27.0563 24.3333 18.8141 12.0533 0.6192 6.1231 2.7134 24.5122 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 1 1 0.00 -0.08 -0.03 0.00 -0.04 -0.02 -0.06 0.16 0.08 -0.01 0.06 0.14 0.04 0.02 0.13 0.00 0.00 -0.05 0.01 0.00 0.02 -0.02 0.04 -0.07 0.03 -0.03 0.09 0.01 -0.09 -0.08 0.01 0.10 -0.16 -0.01 0.01 -0.03 -0.03 0.05 -0.09 0.02 -0.03 0.06 0.00 -0.06 -0.03 -0.03 0.07 0.07 0.02 0.00 0.05 -0.04 0.08 -0.14 0.06 -0.08 0.19 0.00 -0.05 -0.01 -0.02 0.02 -0.07 0.00 -0.05 0.00 0.00 -0.07 -0.05 0.00 -0.04 0.01 0.00 -0.06 -0.04 0.03 -0.15 -0.17 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