Gaussian 09 GINC-KIMIK2076 CBGUSER 000188029 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.1562999999998 0 1 AuxInfo=1/0/N:15,16,18,19,20,21,14,13,17,22,11,9,8,10,12,6,7,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:44OOOOOOOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s15;s16;s17;s17;s18;s19;s7s20s21;s8;s9;s10;s11;s12;s13;s13;s14;s14;s3;s4;s5;s15;s15;s16;s16;s6;s18;s19;s20;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9655.inp" -scrdir="/scratch/" chk=000188029.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 000188029 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 16 16 16 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 11 12 12 14 8 32 9 33 10 34 13 39 22 44 9 10 23 11 24 12 25 13 26 27 28 29 15 30 31 16 35 36 17 37 38 18 19 20 40 21 41 22 42 22 43 1.4464 1.4287 1.4162 1.4577 1.4318 0.988 1.4239 0.9816 1.4217 0.9839 1.4285 0.9829 1.3758 0.9876 1.5467 1.545 1.1126 1.5402 1.123 1.5508 1.123 1.5378 1.1158 1.111 1.1116 1.1087 1.5255 1.1105 1.1016 1.5342 1.1097 1.1096 1.5044 1.1095 1.1094 1.4018 1.4075 1.3975 1.0899 1.3913 1.0902 1.4009 1.0847 1.4059 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 9 10 13 22 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 28 2 2 2 15 15 30 14 14 14 16 16 35 15 15 15 17 17 37 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 7 7 20 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 32 33 34 39 44 9 10 23 10 23 23 8 11 24 11 24 24 8 12 25 12 25 25 9 13 26 13 26 26 2 10 27 10 27 27 11 28 29 28 29 29 15 30 31 30 31 31 16 35 36 35 36 36 17 37 38 37 38 38 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 118.4415 115.6689 109.9582 111.8302 111.209 110.0046 112.0876 109.3581 104.4995 107.8173 111.4114 112.1677 111.2243 109.8691 111.068 102.7507 111.433 109.6639 111.723 111.3824 107.9487 103.4509 112.3859 109.9364 111.3744 111.9259 107.3861 102.7036 111.9373 112.2106 110.2068 110.3308 112.3033 101.95 105.1237 113.3998 113.9205 110.12 109.8243 103.2965 111.0013 111.9179 110.4188 103.3778 106.9459 109.6559 113.1347 113.1114 110.1857 111.1204 109.8184 109.9154 110.5664 110.5525 104.6802 110.5836 110.1731 110.2242 110.2235 110.3049 105.2064 120.2837 120.046 119.6686 120.7604 119.994 119.2455 120.7552 119.7844 119.4603 118.265 120.5414 121.1936 118.312 121.9867 119.7012 122.6489 115.113 122.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 11 11 11 14 14 14 12 12 12 32 32 32 33 33 33 34 34 34 39 39 39 44 44 3 3 3 10 10 10 23 23 23 3 3 3 9 9 9 23 23 23 4 4 4 8 8 8 24 24 24 5 5 5 8 8 8 25 25 25 1 1 1 9 9 9 26 26 26 2 2 2 30 30 30 31 31 31 14 14 14 35 35 35 36 36 36 15 15 37 37 38 38 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 13 26 2 10 27 1 10 27 15 30 31 9 10 23 8 11 24 8 12 25 11 28 29 20 21 4 11 24 4 11 24 4 11 24 5 12 25 5 12 25 5 12 25 1 13 26 1 13 26 1 13 26 1 2 27 1 2 27 1 2 27 6 28 29 6 28 29 6 28 29 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 7 21 7 21 7 20 7 20 -13.4587 109.7737 -134.0195 -60.7097 56.2087 178.5378 -67.1118 171.5974 46.5252 -167.6733 72.6801 -46.7842 42.5775 161.9526 -79.6305 -69.2414 54.5101 174.103 61.8278 -62.0035 179.8722 -62.9094 59.6241 177.4165 0.3463 -179.6949 -65.3966 171.0653 46.835 179.591 56.0528 -68.1774 54.1644 -69.3738 166.396 105.9439 -132.7784 -8.1196 -136.0761 -14.7984 109.8604 -10.1268 111.1508 -124.1903 -165.6423 73.7359 -50.782 -42.7881 -163.4099 72.0722 80.2734 -40.3484 -164.8663 84.3871 -155.6216 -30.8763 -38.8357 81.1556 -154.0992 -162.6987 -42.7074 82.0379 83.4063 -38.4313 -162.2994 -153.3682 84.7942 -39.0739 -27.7427 -149.5803 86.5516 -175.0228 -52.3726 62.2777 -59.7195 62.9306 177.5809 66.4603 -170.8896 -56.2393 -179.9478 -57.8502 57.8175 57.8351 179.9326 -64.3997 -57.6166 64.4809 -179.8514 -90.8841 88.6398 147.0479 -33.4282 31.3034 -149.1727 179.8134 -0.1383 0.2877 -179.664 -179.8163 0.1043 -0.2894 179.6311 -0.1232 179.9349 179.8289 -0.113 0.1261 -179.9457 -179.7947 0.1335 179.9129 -0.043 -0.1456 179.8985 -179.9177 0.0413 0.1524 -179.8886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12728 LenP2D= 39610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.17D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00078 0.00236 0.00333 0.00416 0.00528 0.00846 0.00897 0.01096 0.01152 0.01327 0.01489 0.01529 0.01980 0.02013 0.02025 0.02041 0.02073 0.02083 0.02099 0.02103 0.02108 0.02137 0.02754 0.03302 0.03652 0.03994 0.04149 0.04577 0.04725 0.04826 0.04892 0.05080 0.05181 0.05328 0.05385 0.05467 0.05732 0.05850 0.05978 0.06725 0.07260 0.07346 0.07805 0.08131 0.08176 0.09287 0.09300 0.11128 0.11486 0.11684 0.12066 0.12681 0.12811 0.13600 0.14190 0.15329 0.15837 0.15945 0.15995 0.15999 0.16007 0.16018 0.16055 0.16292 0.16496 0.16869 0.17976 0.18962 0.19399 0.21456 0.21845 0.21923 0.21999 0.22419 0.22936 0.23012 0.23943 0.24908 0.25005 0.25599 0.25982 0.27138 0.27611 0.27914 0.29231 0.29846 0.30191 0.31289 0.31742 0.31773 0.32199 0.32257 0.32322 0.32525 0.32595 0.32637 0.32661 0.32685 0.32721 0.32895 0.33048 0.33520 0.34783 0.34819 0.35061 0.35398 0.37904 0.38662 0.40705 0.40890 0.41376 0.41657 0.42041 0.42698 0.43642 0.44894 0.45043 0.45547 0.47797 0.49571 0.49927 0.50037 0.50691 0.50945 0.51292 RFO step: Lambda=-7.13060065D-08. 1 2 3 0.00188936 0.00000194 0.00000000 0.00000169 0.00000115 0.00000115 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.84144 2.79576 2.73186 2.80084 2.75491 1.87988 2.79669 1.87821 2.77246 1.87586 2.76656 1.87897 2.66014 1.86943 2.91541 2.92679 2.11349 2.91156 2.08186 2.92357 2.07848 2.90333 2.09834 2.09294 2.09679 2.08373 2.89075 2.09721 2.10010 2.93750 2.09085 2.08964 2.87637 2.09502 2.09321 2.67673 2.68444 2.67035 2.07294 2.66153 2.07342 2.67392 2.07515 2.67194 2.06739 2.00087 1.99167 1.87045 1.90334 1.89430 1.86025 1.93349 1.92504 1.89215 1.92571 1.95701 1.87461 1.88919 1.91369 1.94010 1.80936 1.93719 1.91333 1.94611 1.95940 1.90957 1.83207 1.95133 1.89917 1.90803 1.95400 1.88661 1.80359 1.98866 1.91973 1.90152 1.96725 1.93555 1.79977 1.89484 1.94864 1.91672 1.92656 1.94513 1.85451 1.91113 1.92452 1.90127 1.87897 1.91619 1.89984 1.93891 1.93814 1.89151 1.94882 1.91075 1.90620 1.91466 1.91758 1.86386 1.96075 1.89766 1.90273 1.91776 1.91957 1.86262 2.11733 2.10682 2.05859 2.11785 2.08625 2.07908 2.12207 2.08465 2.07646 2.08556 2.09585 2.10176 2.08390 2.12349 2.07579 2.14584 2.03894 2.09840 -0.37082 1.83356 -2.43593 -1.04065 1.08796 3.13862 -1.29097 2.84079 0.72531 -3.13969 1.03066 -1.03725 0.72520 2.87405 -1.34311 -1.21385 0.93462 3.02746 1.07667 -1.10037 3.13699 -0.79450 1.33321 -2.88114 0.00786 -3.13825 -0.98856 -3.13875 0.98687 -3.09911 1.03389 -1.12368 1.11075 -1.03944 3.08619 1.66729 -2.46207 -0.35285 -2.48647 -0.33265 1.77658 -0.42177 1.73206 -2.44190 -2.80214 1.33338 -0.80741 -0.66722 -2.81489 1.32751 1.47146 -0.67621 -2.81700 1.49942 -2.61340 -0.47840 -0.68231 1.48806 -2.66014 -2.78638 -0.61601 1.51898 0.93250 -1.21515 2.97628 3.11647 0.96882 -1.12294 -1.01600 3.11953 1.02778 3.14146 -1.01796 1.01713 -1.04319 1.08057 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0.00000 -0.00013 -0.00017 0.00011 0.00010 0.00015 0.00011 -0.00007 -0.00006 -0.00004 -0.00009 0.00006 0.00037 0.00001 -0.00011 -0.00019 -0.00012 -0.00010 -0.00011 -0.00010 0.00009 0.00013 0.00008 -0.00004 -0.00006 -0.00012 -0.00008 0.00018 0.00012 0.00002 -0.00009 -0.00006 0.00004 0.00000 0.00009 0.00000 0.00005 0.00008 -0.00003 -0.00011 0.00002 -0.00014 -0.00001 -0.00003 0.00002 0.00013 0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00004 -0.00151 -0.00134 -0.00132 0.00063 0.00060 0.00059 -0.00065 -0.00051 -0.00075 0.00032 0.00032 0.00029 -0.00009 -0.00019 0.00002 0.00038 0.00024 0.00029 -0.00291 -0.00302 -0.00293 0.00002 -0.00014 -0.00010 0.00025 0.00024 0.00043 0.00047 0.00038 0.00056 0.00060 0.00051 0.00034 0.00038 0.00029 -0.00172 -0.00150 -0.00169 -0.00172 -0.00151 -0.00169 -0.00172 -0.00151 -0.00169 0.00102 0.00057 0.00096 0.00103 0.00058 0.00096 0.00112 0.00067 0.00105 0.00129 0.00116 0.00143 0.00106 0.00093 0.00120 0.00122 0.00109 0.00135 -0.00054 -0.00038 -0.00059 -0.00025 -0.00010 -0.00031 -0.00068 -0.00052 -0.00073 0.00002 0.00002 0.00011 -0.00005 -0.00006 0.00003 0.00009 0.00009 0.00018 0.00043 0.00036 0.00038 0.00039 0.00032 0.00034 0.00045 0.00038 0.00040 0.00287 0.00273 0.00296 0.00281 0.00282 0.00268 -0.00014 -0.00022 0.00000 -0.00008 0.00017 0.00012 0.00003 -0.00002 -0.00003 -0.00006 0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00004 0.00003 0.00004 0.00006 0.00007 0.00000 -0.00001 -0.00001 -0.00002 2.84085 2.79617 2.73176 2.80094 2.75502 1.87989 2.79664 1.87820 2.77241 1.87583 2.76666 1.87894 2.66019 1.86943 2.91538 2.92661 2.11350 2.91181 2.08187 2.92365 2.07850 2.90342 2.09831 2.09287 2.09673 2.08372 2.89070 2.09722 2.10006 2.93761 2.09084 2.08963 2.87636 2.09499 2.09320 2.67675 2.68440 2.67033 2.07293 2.66157 2.07342 2.67393 2.07514 2.67190 2.06737 2.00071 1.99172 1.87042 1.90333 1.89447 1.86018 1.93348 1.92513 1.89203 1.92564 1.95694 1.87452 1.88945 1.91378 1.94010 1.80923 1.93702 1.91343 1.94621 1.95954 1.90969 1.83199 1.95127 1.89913 1.90794 1.95406 1.88698 1.80360 1.98855 1.91953 1.90140 1.96716 1.93544 1.79967 1.89493 1.94877 1.91681 1.92653 1.94507 1.85440 1.91105 1.92470 1.90139 1.87898 1.91610 1.89978 1.93895 1.93815 1.89161 1.94882 1.91079 1.90628 1.91463 1.91747 1.86388 1.96061 1.89766 1.90270 1.91778 1.91970 1.86265 2.11729 2.10684 2.05860 2.11783 2.08625 2.07909 2.12207 2.08463 2.07647 2.08555 2.09586 2.10176 2.08387 2.12348 2.07584 2.14579 2.03894 2.09844 -0.37234 1.83221 -2.43726 -1.04001 1.08856 3.13922 -1.29162 2.84028 0.72456 -3.13937 1.03098 -1.03695 0.72511 2.87386 -1.34309 -1.21347 0.93486 3.02775 1.07376 -1.10340 3.13406 -0.79447 1.33307 -2.88124 0.00811 -3.13801 -0.98814 -3.13828 0.98725 -3.09856 1.03449 -1.12317 1.11109 -1.03905 3.08648 1.66557 -2.46358 -0.35454 -2.48820 -0.33416 1.77488 -0.42348 1.73056 -2.44359 -2.80112 1.33395 -0.80645 -0.66619 -2.81431 1.32847 1.47258 -0.67554 -2.81594 1.50071 -2.61224 -0.47698 -0.68125 1.48899 -2.65894 -2.78516 -0.61492 1.52034 0.93196 -1.21554 2.97569 3.11621 0.96871 -1.12325 -1.01668 3.11901 1.02705 3.14148 -1.01795 1.01724 -1.04324 1.08052 3.11570 1.06342 -3.09601 -1.06083 -3.10016 -0.97374 1.05065 1.06149 -3.09528 -1.07089 -0.98239 1.14403 -3.11476 -1.66965 1.43914 2.49861 -0.67579 0.45304 -2.72135 3.10688 -0.03854 -0.00279 3.13498 -3.10764 0.03949 0.00222 -3.13383 0.00051 3.13745 -3.13727 -0.00033 0.00062 -3.13724 3.13670 -0.00116 3.13935 0.00243 0.00242 -3.13449 -3.14018 -0.00298 -0.00222 3.13498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000012 0.007945 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.486568e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 11 12 12 14 8 32 9 33 10 34 13 39 22 44 9 10 23 11 24 12 25 13 26 27 28 29 15 30 31 16 35 36 17 37 38 18 19 20 40 21 41 22 42 22 43 1.5036 1.4795 1.4456 1.4821 1.4578 0.9948 1.4799 0.9939 1.4671 0.9927 1.464 0.9943 1.4077 0.9893 1.5428 1.5488 1.1184 1.5407 1.1017 1.5471 1.0999 1.5364 1.1104 1.1075 1.1096 1.1027 1.5297 1.1098 1.1113 1.5545 1.1064 1.1058 1.5221 1.1086 1.1077 1.4165 1.4205 1.4131 1.097 1.4084 1.0972 1.415 1.0981 1.4139 1.094 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 8 9 10 13 22 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 28 2 2 2 15 15 30 14 14 14 16 16 35 15 15 15 17 17 37 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 7 7 20 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 32 33 34 39 44 9 10 23 10 23 23 8 11 24 11 24 24 8 12 25 12 25 25 9 13 26 13 26 26 2 10 27 10 27 27 11 28 29 28 29 29 15 30 31 30 31 31 16 35 36 35 36 36 17 37 38 37 38 38 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 114.6416 114.1142 107.1688 109.0532 108.5356 106.5843 110.7807 110.2964 108.4119 110.3353 112.1284 107.4075 108.2425 109.6464 111.1596 103.6686 110.9929 109.6256 111.5039 112.2651 109.4104 104.9697 111.8031 108.8146 109.3222 111.9561 108.0948 103.338 113.9419 109.9922 108.9491 112.7153 110.899 103.119 108.5662 111.6489 109.8202 110.3838 111.4478 106.2558 109.4994 110.267 108.9348 107.6569 109.7894 108.853 111.0913 111.0475 108.3758 111.659 109.4778 109.2172 109.702 109.8691 106.7916 112.3427 108.728 109.0183 109.8795 109.9831 106.7202 121.3142 120.7121 117.9483 121.3436 119.5334 119.1226 121.5856 119.4415 118.9722 119.494 120.0833 120.4221 119.3985 121.6671 118.9341 122.9474 116.8224 120.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 11 11 11 14 14 14 12 12 12 32 32 32 33 33 33 34 34 34 39 39 39 44 44 3 3 3 10 10 10 23 23 23 3 3 3 9 9 9 23 23 23 4 4 4 8 8 8 24 24 24 5 5 5 8 8 8 25 25 25 1 1 1 9 9 9 26 26 26 2 2 2 30 30 30 31 31 31 14 14 14 35 35 35 36 36 36 15 15 37 37 38 38 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 13 26 2 10 27 1 10 27 15 30 31 9 10 23 8 11 24 8 12 25 11 28 29 20 21 4 11 24 4 11 24 4 11 24 5 12 25 5 12 25 5 12 25 1 13 26 1 13 26 1 13 26 1 2 27 1 2 27 1 2 27 6 28 29 6 28 29 6 28 29 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 7 21 7 21 7 20 7 -21.2466 105.055 -139.5686 -59.6248 62.3353 179.8299 -73.9669 162.7652 41.5572 -179.8911 59.0526 -59.4299 41.5506 164.6712 -76.9545 -69.5484 53.55 173.4609 61.6888 -63.0468 179.7364 -45.5212 76.3874 -165.077 0.4502 -179.8086 -56.6406 -179.8373 56.5436 -177.5661 59.2372 -64.3819 63.6413 -59.5554 176.8255 95.5285 -141.0663 -20.2167 -142.4644 -19.0592 101.7904 -24.1654 99.2398 -139.9106 -160.551 76.3968 -46.2611 -38.229 -161.2812 76.0608 84.3082 -38.744 -161.402 85.9103 -149.7365 -27.4106 -39.0937 85.2595 -152.4146 -159.6478 -35.2947 87.0313 53.4284 -69.623 170.5282 178.5605 55.509 -64.3397 -58.2125 178.7361 58.8874 179.9924 -58.3251 58.2772 -59.7703 61.9123 178.5146 60.9241 -177.3933 -60.7911 -177.6507 -55.8115 60.1762 60.7963 -177.3645 -61.3768 -56.3128 65.5264 -178.4859 -95.8283 82.3002 142.9904 -38.881 25.7958 -156.0756 178.019 -2.1957 -0.1596 179.6257 -178.0645 2.2556 0.1257 -179.5543 0.0309 179.7663 -179.7552 -0.0199 0.0371 -179.7497 179.7185 -0.0683 179.8698 0.1371 0.1353 -179.5973 -179.9189 -0.1703 -0.1263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1562999999998 AuxInfo=1/0/N:15,16,18,19,20,21,14,13,17,22,11,9,8,10,12,6,7,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:44OOOOOOOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s15;s16;s17;s17;s18;s19;s7s20s21;s8;s9;s10;s11;s12;s13;s13;s14;s14;s3;s4;s5;s15;s15;s16;s16;s6;s18;s19;s20;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335152 0.000000 4.141528 3.727075 0.000000 3.706622 4.221060 2.896257 0.000000 3.103760 3.553760 3.247770 4.773530 0.000000 3.055727 4.529240 6.152432 4.119151 6.029440 0.000000 10.623182 8.537373 10.683935 11.039805 11.764476 11.121949 0.000000 2.834821 3.098894 1.431845 2.432467 2.451565 4.974934 10.960048 0.000000 2.475425 2.861137 2.431195 1.423903 3.671345 3.748322 10.361549 1.546719 0.000000 2.475438 2.357269 2.354811 3.800946 1.421714 5.302549 10.549824 1.545048 2.554277 0.000000 1.446357 2.922071 3.792695 2.444657 3.838760 2.432429 10.743224 2.550583 1.540176 2.994856 0.000000 1.428698 1.416246 3.591457 4.139081 2.405217 4.336767 9.924227 2.572377 2.725552 1.550784 2.470106 0.000000 2.405436 3.366535 4.943232 3.104427 5.249907 1.428460 10.115562 3.902067 2.550840 4.281773 1.537830 3.415901 0.000000 2.936661 1.457678 5.152439 5.225253 4.758237 4.448629 7.852831 4.473549 3.955383 3.724587 3.616491 2.432915 3.503085 0.000000 4.320785 2.341175 5.593252 5.841313 5.804394 5.527994 6.356168 5.270008 4.719070 4.635522 4.740327 3.661970 4.455761 1.525535 0.000000 5.377671 3.733405 7.093508 7.045257 7.173628 6.027140 5.655820 6.704044 6.002247 6.072267 5.803153 4.930754 5.193354 2.523444 1.534214 0.000000 6.706349 4.836295 7.812451 7.902681 8.272400 7.290312 4.151710 7.659731 6.976142 7.104247 7.005688 6.150702 6.373806 3.852789 2.498017 1.504435 0.000000 7.313322 5.538138 8.141600 7.928482 9.046848 7.467989 3.684529 8.078302 7.218300 7.772596 7.347440 6.901538 6.544366 4.681062 3.338882 2.520942 1.401754 0.000000 7.586806 5.566843 8.473297 8.949603 8.768923 8.509587 3.622710 8.422815 7.943970 7.697812 8.041689 6.835044 7.570470 4.665712 3.319466 2.522878 1.407523 2.428834 0.000000 8.626496 6.744240 9.067614 8.983480 10.180941 8.795862 2.436139 9.165083 8.355601 8.892165 8.618311 8.137948 7.841313 5.986128 4.561381 3.810044 2.433429 1.397464 2.813279 0.000000 8.856950 6.763177 9.366244 9.902601 9.926916 9.700997 2.347549 9.469258 8.992754 8.821348 9.219249 8.075790 8.721070 5.968726 4.542196 3.806449 2.432998 2.812912 1.391258 2.457670 0.000000 9.299046 7.258004 9.622808 9.897196 10.561545 9.804429 1.375778 9.788596 9.156336 9.347314 9.454066 8.638290 8.816513 6.508499 5.028098 4.282361 2.777935 2.401981 2.401534 1.400886 1.405873 0.000000 3.245330 4.064499 2.064660 2.691468 2.491374 5.227368 12.069532 1.112555 2.220069 2.206703 2.910954 3.263190 4.381653 5.384194 6.305158 7.705749 8.721029 9.141171 9.495956 10.248565 10.565383 10.892279 0.000000 2.940280 2.431802 2.597107 1.998630 4.209004 4.083812 9.274699 2.196022 1.123017 2.872258 2.216678 2.868891 2.693981 3.442681 3.894120 5.191018 6.027200 6.201110 7.001725 7.289928 7.985771 8.092341 3.129567 0.000000 3.426580 2.507675 2.316560 4.408879 2.006251 6.201548 10.004407 2.198047 3.230146 1.122958 3.925855 2.221566 5.062242 3.883062 4.476494 5.973083 6.829664 7.532658 7.265698 8.541916 8.300247 8.869723 2.975344 3.223437 0.000000 2.011626 3.936730 4.257412 2.686377 4.032801 2.497943 11.849758 2.934412 2.217266 3.527397 1.115760 3.207866 2.189790 4.627482 5.828055 6.849344 8.088804 8.422557 9.128720 9.701064 10.322184 10.558155 2.862711 3.144676 4.573718 0.000000 1.983126 2.118918 4.520063 5.202660 2.540363 4.860396 10.225563 3.519795 3.805709 2.244193 3.327718 1.110990 4.169295 2.667763 3.982716 5.085632 6.374179 7.295226 6.920474 8.543958 8.217044 8.928708 4.053649 3.967989 2.764299 3.907051 0.000000 2.519393 2.827745 5.208091 3.832266 5.392357 2.086450 9.163770 4.267706 3.026098 4.332033 2.196812 3.215633 1.111633 2.591640 3.478619 4.101960 5.322322 5.571274 6.518146 6.907634 7.695645 7.839681 4.938985 2.814140 4.955251 3.072045 3.866584 0.000000 3.369147 4.014983 5.032717 2.751825 5.944963 1.999577 10.073678 4.204306 2.683954 4.879542 2.206159 4.245197 1.108738 4.223397 4.893835 5.604961 6.604130 6.545572 7.868752 7.754065 8.907658 8.833884 4.681953 2.694088 5.575228 2.736208 5.115318 1.823465 0.000000 2.701250 2.074072 5.472502 4.935818 5.176176 3.469965 8.272134 4.631734 3.799419 4.151588 3.155031 2.772324 2.663093 1.110535 2.211741 2.817945 4.212670 4.825671 5.241272 6.198926 6.526234 6.909384 5.450194 3.388394 4.543267 4.119163 3.107260 1.647939 3.423372 0.000000 3.206256 2.102038 5.780363 6.066600 4.761647 4.964722 8.262553 5.021687 4.724201 3.998633 4.218958 2.618004 4.235877 1.101581 2.204540 2.867117 4.243412 5.284422 4.827446 6.564146 6.192249 6.923817 5.839796 4.366464 4.151456 5.106079 2.368411 3.372794 5.093004 1.814121 0.000000 4.637701 4.299923 0.988027 2.454858 4.144329 6.198317 10.796697 1.998037 2.490509 3.223300 3.987381 4.295619 4.984996 5.648556 5.991038 7.440553 8.082926 8.246564 8.830952 9.122864 9.656940 9.773877 2.465826 2.610502 3.259471 4.402820 5.302528 5.351476 4.857703 5.843433 6.395414 0.000000 3.888496 4.854022 3.353887 0.981636 4.845545 4.153615 11.991057 2.713704 2.007644 4.120395 2.619736 4.512900 3.422805 5.858085 6.629588 7.815166 8.755908 8.817675 9.809840 9.907619 10.806010 10.829859 2.563276 2.857317 4.868110 2.432415 5.497245 4.319583 3.148705 5.506350 6.608604 2.958626 0.000000 2.846977 3.942765 3.743694 4.715115 0.983892 5.595485 12.380843 2.673062 3.701979 2.000354 3.567102 2.614376 5.017099 5.032607 6.239965 7.531782 8.731193 9.478840 9.321149 10.677145 10.530594 11.137249 2.414063 4.435066 2.862638 3.515017 2.693642 5.297032 5.760824 5.263742 5.012904 4.523732 4.614562 0.000000 4.475819 2.511267 5.146335 5.226918 5.972273 5.429037 6.219447 4.985153 4.285053 4.659493 4.560522 3.913146 4.213506 2.169461 1.109687 2.186634 2.742636 3.127900 3.724830 4.284039 4.738471 4.944409 6.056672 3.303550 4.486441 5.675328 4.496631 3.347637 4.412490 2.574702 3.106992 5.385543 6.095257 6.418039 0.000000 4.816163 2.596905 5.560502 6.335897 5.698335 6.451381 6.188169 5.417814 5.161003 4.606616 5.363576 3.859362 5.327812 2.170602 1.109552 2.186356 2.740646 3.744471 3.094994 4.756296 4.253067 4.939350 6.472793 4.341164 4.199609 6.437444 4.071945 4.426893 5.782568 3.120042 2.529103 6.056864 7.134455 6.278450 1.756863 0.000000 5.581944 4.089117 7.660469 7.747916 7.282956 6.406868 6.115338 7.172077 6.597737 6.342179 6.241378 5.099416 5.718431 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6.031827 6.542991 8.074609 8.853051 9.326927 9.385913 10.239349 10.291870 10.688563 2.476573 2.721839 3.351605 4.255544 5.342650 5.122330 5.086980 6.368787 6.663703 0.000000 3.912722 4.978174 3.272953 0.993904 4.966861 4.567014 12.302594 2.727004 2.034313 4.156679 2.629707 4.551750 3.489735 6.117521 6.828488 8.154200 9.091173 9.325200 9.983468 10.375959 10.974397 11.151663 2.553523 2.879206 4.832863 2.357834 5.527919 4.128132 3.206271 5.954404 6.904163 2.773069 0.000000 2.897457 4.026063 3.719510 4.858688 0.992664 5.597795 12.772414 2.697262 3.800008 2.015879 3.730400 2.654320 5.156119 5.057275 6.388194 7.600582 8.910779 9.778336 9.479792 11.026559 10.757214 11.469773 2.355468 4.478588 2.878636 3.772815 2.647449 5.478077 5.907515 5.214463 5.032978 4.473792 4.740753 0.000000 4.474799 2.655116 5.884662 5.498644 6.287867 4.605689 6.388232 5.347524 4.502293 4.981788 4.486758 4.021357 3.882440 2.166323 1.106433 2.190933 2.813631 3.293488 3.752120 4.449128 4.800181 5.085164 6.285449 3.631003 4.862705 5.570660 4.567101 2.787906 4.481365 2.534571 3.099216 6.150785 6.290361 6.642889 0.000000 4.962287 2.650455 5.973328 6.402892 5.955384 5.857883 6.306260 5.589814 5.212915 4.818749 5.364774 4.015347 5.174213 2.162488 1.105787 2.192606 2.781007 3.853899 3.082285 4.862158 4.269461 5.027665 6.585856 4.369071 4.402102 6.460744 4.286842 4.180177 5.924961 3.095511 2.523101 6.463166 7.191107 6.505262 1.775912 0.000000 5.732329 4.112761 8.039582 8.110857 7.239262 6.034432 6.237556 7.319277 6.847166 6.370315 6.441450 5.122927 5.958840 2.751679 2.179920 1.108636 2.166453 3.392786 2.735812 4.583577 4.114410 4.865819 8.131682 6.211694 6.224847 7.422831 4.966414 5.063405 6.825786 3.102608 2.563026 8.569009 8.753465 7.581623 3.096206 2.550706 0.000000 5.357751 4.139044 7.984040 7.428663 7.548198 4.869448 6.264630 7.156121 6.339839 6.520545 5.760977 5.162696 4.906564 2.790603 2.182997 1.107677 2.167057 2.689343 3.434560 4.088604 4.615454 4.871137 7.916185 5.724630 6.576680 6.696142 5.253628 4.012192 5.637266 2.595552 3.174949 8.342319 8.046521 7.738573 2.524575 3.099248 1.778374 0.000000 2.281078 3.783663 6.194565 4.858509 5.425021 0.994306 10.569055 4.844136 3.970371 4.732192 2.504164 3.478653 1.990707 3.615207 4.689858 5.256401 6.577652 6.900291 7.754656 8.260781 8.989952 9.209629 4.979971 4.258858 5.544077 2.782682 3.774770 2.479729 2.864827 2.656937 4.178943 6.423117 4.919423 5.025557 4.604122 5.603848 5.614437 4.667761 0.000000 7.095651 5.740858 9.030401 8.119792 9.366396 6.084502 4.643949 8.439358 7.368546 8.128752 7.038588 6.969841 5.899175 4.740845 3.587004 2.770296 2.177500 1.096950 3.429407 2.170003 3.919474 3.432804 9.288989 6.562770 8.078407 7.979392 7.325603 4.923509 6.238728 4.618022 5.377120 9.171804 8.855507 9.608556 3.237174 4.234035 3.710447 2.471939 6.255328 0.000000 7.582981 5.425291 8.766579 9.253880 8.479605 8.136569 4.566597 8.445021 8.093015 7.530585 8.120748 6.661045 7.725821 4.513727 3.364117 2.760271 2.180379 3.428369 1.097209 3.914860 2.164390 3.426586 9.424996 7.232924 7.025845 9.196956 6.634413 6.690434 8.455784 5.221485 4.392553 9.277401 10.054042 9.055883 4.029235 2.890658 2.560432 3.773283 7.838545 4.341057 0.000000 9.388359 7.763094 10.688175 9.898155 11.399929 8.452274 2.746648 10.347970 9.299265 10.098713 9.220678 9.112681 8.110264 6.903816 5.515397 4.742317 3.457918 2.181363 3.915800 1.098123 3.449732 2.186698 11.288579 8.362815 9.866759 10.190469 9.513786 7.103531 8.293545 6.979996 7.480962 10.755853 10.726539 11.756311 5.129457 5.783456 5.526909 4.784725 8.696683 2.497409 5.012963 0.000000 9.775174 7.544936 10.476629 10.858163 10.696390 10.043350 2.595656 10.364269 9.894400 9.636210 10.083267 8.891805 9.533310 6.762535 5.384205 4.747243 3.467029 3.916421 2.190510 3.435797 1.094015 2.166289 11.412974 8.908789 9.036906 11.182083 9.006119 8.436046 10.078489 7.405909 6.821085 10.855823 11.746388 11.322661 5.672458 4.896884 4.842353 5.580294 9.909751 5.013260 2.514395 4.342679 0.000000 11.169101 9.234939 11.960465 11.572541 12.760835 10.597411 0.989258 11.828331 10.949676 11.485261 11.076346 10.652234 10.127500 8.454738 6.957500 6.230254 4.725156 3.942758 4.419323 2.541837 3.244332 1.987048 12.852408 9.928041 11.055808 12.108266 11.005906 9.063443 10.348461 8.763542 8.883139 12.070156 12.471903 13.255062 6.724484 6.878900 6.796391 6.583025 10.770065 4.661464 5.372868 2.386085 3.567479 0.000000 0.4819598 0.0948413 0.0918900 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12595 LenP2D= 39104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1109.50423063914 -1109.57810055573 -0.073869916582 -1109.89182765151 -0.313727095789 -1109.91074434299 -0.018916691474 -1109.91626729384 -0.005522950856 -1109.91722475288 -0.000957459032 -1109.91725858433 -0.000033831454 -1109.91726425660 -0.000005672268 -1109.91724954130 0.000014715301 -1109.91725286024 -0.000003318946 -1109.91725213655 0.000000723689 -1109.91725307712 -0.000000940563 -1109.91725308127 -0.000000004150 -1109.91725308171 -0.000000000442 -1109.91725308173 -0.000000000024 -1109.91725308179 -0.000000000055 -1109.91725308 16 1.105830841213e+03 -6.320351492226e+03 2.243849065665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 2.59856908e-01 -1.08647529e+00 9.10813596e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 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 0.015389962 -0.013816844 -0.029991012 -0.010329430 0.011023573 0.003694755 -0.004496802 0.018727384 0.015598302 0.007440181 -0.004383155 0.030947088 0.018791570 0.018128552 -0.022957142 0.008785676 -0.025602890 -0.005472554 -0.021880718 0.007208798 0.013154993 -0.017722540 -0.002843437 -0.000062359 -0.008438030 0.005419906 -0.012162770 -0.009663626 0.001356497 -0.006024399 -0.007862352 0.000520895 0.013471706 -0.002654622 0.012077560 0.006175981 0.003213285 0.001805954 0.013766915 0.000173522 0.005995263 0.011421084 0.000216384 -0.001819982 -0.002554481 -0.001253038 -0.005874210 -0.003494403 0.004487128 -0.006899410 -0.007577171 0.003681982 -0.003212367 0.002651274 0.002351626 0.001456059 -0.004594716 0.000970290 0.000715410 -0.000667557 -0.001411912 0.001456995 0.000748298 -0.000645099 0.002330048 -0.003704689 0.000872255 -0.008667183 -0.005055398 0.010927117 0.000717577 -0.009934137 0.005286341 -0.015581340 0.002585874 -0.002632162 -0.001398762 0.010024115 -0.000263422 0.007521063 0.002083441 0.004593491 0.004447027 0.006446277 -0.001190889 0.005864535 -0.002857949 -0.009803341 -0.000786347 -0.005945736 -0.002646988 -0.001781841 -0.005224924 0.002464098 -0.001656498 0.003351971 0.008069222 -0.001942465 -0.002643149 0.003007535 -0.005079149 -0.000898729 0.000960212 -0.003297980 -0.002170995 0.000988517 -0.002742099 -0.002300112 0.000836437 0.002158803 0.000301055 0.001329147 0.001348300 0.001493770 -0.000113036 0.000386223 -0.006497681 0.003224631 -0.003360021 0.000849336 0.001013120 0.000657230 -0.004348234 -0.002444492 -0.002577335 0.007992264 -0.003427419 0.002178388 -0.000261168 -0.000193810 -0.000178724 0.000642966 0.030947088 0.008294734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.94448293958 -1109.94466990669 -0.000186967103 -1109.94466805125 0.000001855440 -1109.94472083230 -0.000052781058 -1109.94472367450 -0.000002842200 -1109.94472336215 0.000000312355 -1109.94472387359 -0.000000511438 -1109.94472387548 -0.000000001888 -1109.94472387604 -0.000000000565 -1109.94472387610 -0.000000000058 -1109.94472387615 -0.000000000046 -1109.94472388 11 1.104773655322e+03 -6.263165122678e+03 2.215697350889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.795854 -18.794251 -18.794025 -18.788801 -18.772003 -18.765647 -18.761701 -10.013794 -9.976646 -9.974538 -9.970625 -9.969795 -9.966857 -9.958811 -9.952162 -9.914050 -9.912697 -9.911291 -9.909849 -9.909139 -9.906411 -9.905983 -0.990670 -0.971106 -0.964632 -0.944289 -0.939302 -0.930432 -0.922036 -0.782037 -0.736796 -0.731915 -0.712511 -0.682199 -0.679641 -0.641840 -0.619224 -0.598932 -0.576309 -0.566490 -0.551496 -0.537848 -0.530098 -0.495600 -0.494287 -0.488660 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13242 0.85931 0.94428 0.91912 1.24836 1.11612 1.03519 0.40891 0.33722 0.28128 1.13239 0.85933 0.94215 0.92360 0.97635 1.22551 1.21328 0.17568 0.41753 0.40520 1.13236 0.85942 0.94645 0.92431 1.33042 1.07864 1.02857 0.50672 0.38016 0.25121 1.13239 0.85941 0.94794 0.92245 1.03208 1.30083 1.09356 0.25046 0.50061 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H H H H H H H H H H H H H H H H H -0.282204 -0.271008 -0.438269 -0.429688 -0.424016 -0.437212 -0.434871 -0.061640 -0.228101 -0.131503 -0.114356 -0.107794 -0.321575 -0.243345 -0.410074 -0.565081 0.514008 -0.397163 -0.376201 -0.384448 -0.349124 0.279171 0.182087 0.294303 0.281834 0.224450 0.251166 0.205111 0.238038 0.203108 0.206008 0.354587 0.333811 0.335411 0.222405 0.232604 0.203350 0.209048 0.350239 0.233446 0.233008 0.217945 0.249734 0.352799 0.00000 1.74957684e-01 -1.11009625e+00 1.38415811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4447 -2.8216 0.3518 2.8780 -121.2133 -153.2399 -123.8057 -1.3023 -2.9329 -0.9808 11.5397 -20.4869 8.9472 -1.3023 -2.9329 -0.9808 131.1889 18.7367 27.1065 -105.5391 -88.3012 99.0800 -66.1632 -24.0194 20.0389 62.5891 -11462.8453 -1930.4502 -1340.9371 -263.4971 330.8349 -458.3056 190.9559 417.9275 140.8662 -2569.7445 -1887.3265 -498.3994 -122.6361 274.8251 -98.8768 0 -1109.9447239 3.713E-9 3.112E-5 8.5794764,-15.2315309,6.6520545,-0.9682133,-2.1805328,-0.7292221 C01 [X(C15H22O7)] 0.1749577 -1.1100962 0.1384158 @ 0.000124986 -0.000106859 0.000110021 0.000047352 -0.000031507 -0.000017638 0.000001700 0.000004812 -0.000004684 -0.000007167 -0.000011770 0.000007193 -0.000005715 -0.000021748 -0.000020824 0.000001484 -0.000019252 -0.000009759 -0.000008412 0.000009121 -0.000002014 -0.000008391 -0.000030224 -0.000022611 0.000005827 0.000044606 0.000012989 0.000023950 -0.000020352 0.000022659 -0.000048759 -0.000010180 -0.000154869 -0.000132473 0.000149465 -0.000014682 -0.000003413 0.000017278 0.000052224 -0.000029484 0.000000245 -0.000015304 0.000028527 0.000010338 0.000005166 -0.000021649 -0.000014466 -0.000006460 -0.000002887 0.000013820 0.000000528 0.000001532 0.000003964 0.000004469 0.000012199 -0.000005469 -0.000010171 -0.000007906 0.000003997 0.000007474 -0.000015894 0.000010996 0.000007478 0.000016711 0.000007724 -0.000017949 0.000002179 -0.000004773 0.000010477 0.000007050 -0.000000573 0.000013795 0.000007331 0.000002157 -0.000001918 -0.000010584 -0.000001508 0.000012490 0.000005632 -0.000025598 0.000013382 0.000012546 -0.000000772 -0.000008151 -0.000008990 -0.000018121 0.000000826 0.000007783 -0.000004186 0.000010071 0.000001402 -0.000001008 0.000008726 0.000002581 0.000004397 -0.000006778 -0.000000595 0.000005862 0.000000495 0.000013023 0.000003243 0.000006551 -0.000004685 0.000001543 -0.000003024 -0.000003115 -0.000001187 -0.000000933 0.000004288 0.000000041 0.000000621 0.000000248 0.000001826 0.000000296 -0.000009043 -0.000003154 0.000021218 -0.000003249 0.000007743 0.000000654 0.000001076 -0.000000055 -0.000002382 -0.000001420 0.000012531 -0.000003894 0.000005600 0.000003427 -0.000007090 -0.000001176 0.000013630 0.000001330 292.1562999999998 AuxInfo=1/0/N:15,16,18,19,20,21,14,13,17,22,11,9,8,10,12,6,7,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:44OOOOOOOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s15;s16;s17;s17;s18;s19;s7s20s21;s8;s9;s10;s11;s12;s13;s13;s14;s14;s3;s4;s5;s15;s15;s16;s16;s6;s18;s19;s20;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000188029 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.1562999999998 0 1 AuxInfo=1/0/N:15,16,18,19,20,21,14,13,17,22,11,9,8,10,12,6,7,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:44OOOOOOOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s15;s16;s17;s17;s18;s19;s7s20s21;s8;s9;s10;s11;s12;s13;s13;s14;s14;s3;s4;s5;s15;s15;s16;s16;s6;s18;s19;s20;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10690.inp" -scrdir="/scratch/" chk=000188029-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 000188029 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 16 16 16 16 16 16 16 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 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 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 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 (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| 0.000291 0.000080 0.076410 0.026045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.004094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.7493717230 264 616 264 84 84 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 44 44 44 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 0 292.1562999999998 AuxInfo=1/0/N:15,16,18,19,20,21,14,13,17,22,11,9,8,10,12,6,7,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:44OOOOOOOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s15;s16;s17;s17;s18;s19;s7s20s21;s8;s9;s10;s11;s12;s13;s13;s14;s14;s3;s4;s5;s15;s15;s16;s16;s6;s18;s19;s20;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435243 0.000000 4.216411 4.019749 0.000000 3.799208 4.380884 2.863320 0.000000 3.180900 3.645979 3.270847 4.907349 0.000000 2.811664 4.151029 6.246594 4.491103 5.976716 0.000000 10.821749 8.781097 11.567306 11.395174 12.235990 10.477772 0.000000 2.813541 3.207813 1.457836 2.470964 2.504613 4.980565 11.451492 0.000000 2.523317 2.964992 2.462873 1.479944 3.765204 3.855777 10.678031 1.542768 0.000000 2.493031 2.430546 2.439329 3.857571 1.467122 5.140484 11.006888 1.548790 2.564955 0.000000 1.503625 2.983809 3.825523 2.492032 3.989090 2.463860 10.832925 2.541083 1.540730 3.031307 0.000000 1.479452 1.445636 3.707282 4.215169 2.460599 4.021573 10.198209 2.563619 2.745843 1.547085 2.510910 0.000000 2.460963 3.361247 5.021023 3.201000 5.369201 1.464001 9.985735 3.906285 2.579828 4.293480 1.536374 3.421842 0.000000 3.090311 1.482142 5.498437 5.543676 4.779030 4.074730 7.995636 4.622235 4.188553 3.773781 3.805047 2.457110 3.689230 0.000000 4.419720 2.431497 6.116817 6.095801 5.993251 4.916913 6.495803 5.511045 4.912005 4.833711 4.791346 3.761329 4.379964 1.529719 0.000000 5.497700 3.831501 7.654537 7.462419 7.273348 5.508505 5.774300 6.972503 6.310045 6.230024 5.961264 5.003383 5.311331 2.551793 1.554458 0.000000 6.840415 4.986903 8.509204 8.308758 8.504768 6.688958 4.252997 8.015568 7.290964 7.374834 7.125286 6.292681 6.373544 3.909024 2.555788 1.522111 0.000000 7.466982 5.809418 9.121539 8.533906 9.434776 6.823876 3.753284 8.638825 7.704560 8.210997 7.515202 7.124736 6.530099 4.810179 3.464526 2.562090 1.416466 0.000000 7.732090 5.638396 8.977046 9.158420 8.954141 7.932884 3.698235 8.642983 8.102444 7.886349 8.104679 6.958821 7.523187 4.687915 3.338487 2.558000 1.420544 2.431134 0.000000 8.782232 7.014263 10.084519 9.535791 10.626402 8.124382 2.479992 9.742311 8.806339 9.367082 8.748188 8.382181 7.754879 6.114505 4.683189 3.865660 2.466886 1.413088 2.817696 0.000000 9.007736 6.869574 9.950926 10.101521 10.195288 9.081175 2.403537 9.743672 9.157356 9.078667 9.261339 8.237513 8.612661 6.015309 4.588027 3.861102 2.469298 2.822567 1.408420 2.452735 0.000000 9.474700 7.474345 10.465909 10.271224 10.968133 9.161851 1.407687 10.247103 9.473809 9.755530 9.546650 8.873951 8.711053 6.622892 5.139491 4.368273 2.846615 2.442910 2.436786 1.414980 1.413928 0.000000 3.009831 4.072786 2.123521 2.720487 2.523102 5.136323 12.492951 1.118410 2.159481 2.175792 2.748452 3.130461 4.248674 5.393662 6.427261 7.826546 8.951405 9.558814 9.634224 10.707202 10.772591 11.265755 0.000000 2.999291 2.527032 2.689044 2.043151 4.244923 4.106596 9.650695 2.176127 1.101672 2.842313 2.198165 2.865323 2.715150 3.717707 4.144070 5.592316 6.431531 6.823374 7.193647 7.857805 8.182388 8.479180 3.078596 0.000000 3.409563 2.501302 2.425446 4.371511 2.048376 5.925564 10.522691 2.169624 3.147672 1.099885 3.877702 2.174690 4.974593 3.855635 4.664240 6.108915 7.113220 8.021180 7.446643 9.083459 8.573412 9.328054 2.997173 3.085805 0.000000 2.064995 4.018559 4.223837 2.650894 4.260797 2.694598 11.893837 2.924967 2.185554 3.607876 1.110392 3.291785 2.168265 4.810112 5.868398 6.976644 8.172365 8.521227 9.184056 9.762989 10.348890 10.607642 2.691101 3.093339 4.577455 0.000000 2.039418 2.120811 4.581435 5.274311 2.499914 4.515265 10.494819 3.471125 3.822290 2.186793 3.396853 1.107534 4.221353 2.618410 4.058282 5.083482 6.464889 7.427793 7.056327 8.719339 8.399177 9.145850 3.868416 3.967644 2.697997 4.032045 0.000000 2.780368 2.778297 5.057987 3.595826 5.506825 2.135977 8.896493 4.095543 2.796391 4.276467 2.174778 3.297948 1.109573 2.940377 3.370227 4.330599 5.314973 5.486035 6.450103 6.701171 7.515549 7.620656 4.688907 2.487765 4.744540 3.087728 4.105556 0.000000 3.423325 4.269392 5.298104 2.955358 6.138480 2.064688 10.296808 4.346711 2.874224 5.036236 2.179443 4.380524 1.102663 4.669758 5.159123 6.073035 6.975801 6.943416 8.153064 8.066464 9.135324 9.092532 4.624103 3.019875 5.689704 2.498736 5.252066 1.800288 0.000000 2.786438 2.131238 5.927005 5.484850 5.143703 3.140639 8.400123 4.865547 4.213363 4.199475 3.454351 2.722041 3.066487 1.109795 2.189411 2.813730 4.240821 4.923486 5.252058 6.303220 6.562564 7.007549 5.488393 3.904692 4.531602 4.362094 2.882691 2.448625 4.083615 0.000000 3.526418 2.120449 6.005189 6.394433 4.721014 4.815590 8.335992 5.125875 4.967676 3.995086 4.547311 2.711016 4.610758 1.111325 2.190018 2.823010 4.222428 5.322399 4.791560 6.606076 6.179616 6.965188 5.827769 4.599093 4.016806 5.464868 2.410572 3.977671 5.646457 1.801196 0.000000 4.661189 4.590096 0.994792 2.338696 4.155948 6.323643 11.747621 1.992758 2.483419 3.282906 3.950855 4.381691 5.020810 6.031827 6.542991 8.074609 8.853051 9.326927 9.385913 10.239349 10.291870 10.688563 2.476573 2.721840 3.351605 4.255544 5.342650 5.122330 5.086980 6.368786 6.663703 0.000000 3.912722 4.978174 3.272953 0.993904 4.966861 4.567014 12.302594 2.727004 2.034314 4.156680 2.629707 4.551750 3.489735 6.117522 6.828489 8.154200 9.091173 9.325200 9.983468 10.375959 10.974397 11.151664 2.553523 2.879207 4.832863 2.357834 5.527919 4.128133 3.206271 5.954404 6.904163 2.773069 0.000000 2.897457 4.026062 3.719510 4.858688 0.992664 5.597795 12.772414 2.697262 3.800008 2.015879 3.730400 2.654321 5.156119 5.057276 6.388195 7.600582 8.910779 9.778336 9.479792 11.026559 10.757214 11.469773 2.355467 4.478588 2.878636 3.772816 2.647449 5.478078 5.907516 5.214463 5.032978 4.473792 4.740753 0.000000 4.474798 2.655116 5.884662 5.498644 6.287867 4.605689 6.388232 5.347524 4.502293 4.981789 4.486758 4.021357 3.882440 2.166322 1.106432 2.190933 2.813630 3.293488 3.752120 4.449128 4.800181 5.085164 6.285449 3.631003 4.862705 5.570659 4.567101 2.787905 4.481365 2.534570 3.099216 6.150785 6.290361 6.642889 0.000000 4.962287 2.650456 5.973328 6.402892 5.955384 5.857883 6.306260 5.589814 5.212914 4.818749 5.364774 4.015347 5.174213 2.162487 1.105787 2.192606 2.781008 3.853899 3.082285 4.862159 4.269460 5.027666 6.585855 4.369071 4.402102 6.460744 4.286842 4.180177 5.924961 3.095511 2.523100 6.463166 7.191108 6.505262 1.775912 0.000000 5.732329 4.112762 8.039582 8.110857 7.239263 6.034432 6.237555 7.319278 6.847166 6.370316 6.441450 5.122927 5.958840 2.751679 2.179920 1.108635 2.166453 3.392785 2.735812 4.583576 4.114409 4.865819 8.131682 6.211694 6.224848 7.422831 4.966414 5.063405 6.825786 3.102608 2.563027 8.569010 8.753465 7.581623 3.096206 2.550706 0.000000 5.357751 4.139044 7.984040 7.428662 7.548198 4.869448 6.264630 7.156121 6.339839 6.520545 5.760977 5.162695 4.906564 2.790603 2.182997 1.107677 2.167057 2.689343 3.434560 4.088604 4.615453 4.871137 7.916185 5.724629 6.576680 6.696142 5.253628 4.012192 5.637266 2.595553 3.174949 8.342319 8.046521 7.738573 2.524574 3.099248 1.778374 0.000000 2.281079 3.783664 6.194565 4.858509 5.425021 0.994306 10.569055 4.844136 3.970371 4.732192 2.504164 3.478653 1.990707 3.615207 4.689858 5.256401 6.577651 6.900292 7.754656 8.260781 8.989952 9.209630 4.979972 4.258858 5.544078 2.782682 3.774771 2.479729 2.864828 2.656937 4.178943 6.423117 4.919423 5.025558 4.604121 5.603848 5.614437 4.667760 0.000000 7.095651 5.740859 9.030400 8.119792 9.366396 6.084501 4.643949 8.439358 7.368545 8.128752 7.038588 6.969841 5.899175 4.740844 3.587004 2.770296 2.177501 1.096952 3.429408 2.170003 3.919474 3.432805 9.288988 6.562769 8.078407 7.979391 7.325603 4.923509 6.238727 4.618022 5.377120 9.171804 8.855507 9.608556 3.237174 4.234036 3.710447 2.471939 6.255327 0.000000 7.582981 5.425291 8.766579 9.253881 8.479605 8.136569 4.566597 8.445021 8.093015 7.530585 8.120748 6.661045 7.725822 4.513727 3.364117 2.760271 2.180379 3.428368 1.097208 3.914860 2.164389 3.426586 9.424996 7.232923 7.025846 9.196956 6.634414 6.690434 8.455784 5.221485 4.392553 9.277401 10.054043 9.055883 4.029235 2.890658 2.560432 3.773283 7.838545 4.341057 0.000000 9.388358 7.763094 10.688175 9.898155 11.399929 8.452274 2.746648 10.347969 9.299264 10.098713 9.220678 9.112681 8.110264 6.903815 5.515397 4.742317 3.457918 2.181363 3.915801 1.098123 3.449732 2.186698 11.288578 8.362814 9.866759 10.190468 9.513786 7.103531 8.293545 6.979996 7.480962 10.755852 10.726539 11.756311 5.129457 5.783456 5.526909 4.784724 8.696682 2.497409 5.012963 0.000000 9.775174 7.544936 10.476628 10.858163 10.696390 10.043349 2.595656 10.364269 9.894400 9.636211 10.083267 8.891805 9.533311 6.762534 5.384204 4.747243 3.467028 3.916420 2.190510 3.435797 1.094015 2.166289 11.412974 8.908789 9.036906 11.182083 9.006119 8.436046 10.078489 7.405909 6.821085 10.855823 11.746389 11.322661 5.672458 4.896884 4.842353 5.580294 9.909751 5.013261 2.514395 4.342679 0.000000 11.169101 9.234940 11.960465 11.572541 12.760835 10.597411 0.989258 11.828330 10.949675 11.485262 11.076346 10.652234 10.127500 8.454738 6.957500 6.230254 4.725156 3.942758 4.419323 2.541837 3.244333 1.987047 12.852408 9.928040 11.055808 12.108266 11.005906 9.063442 10.348461 8.763542 8.883139 12.070155 12.471903 13.255063 6.724484 6.878900 6.796390 6.583025 10.770064 4.661465 5.372868 2.386085 3.567479 0.000000 C15H22O7 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 0 292.1562999999998 AuxInfo=1/0/N:15,16,18,19,20,21,14,13,17,22,11,9,8,10,12,6,7,4,3,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:44OOOOOOOCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s15;s16;s17;s17;s18;s19;s7s20s21;s8;s9;s10;s11;s12;s13;s13;s14;s14;s3;s4;s5;s15;s15;s16;s16;s6;s18;s19;s20;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819598 0.0948413 0.0918900 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= 15576 NPrTT= 79134 LenC2= 12595 LenP2D= 39104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1109.55883736830 -1109.61598977236 -0.057152404058 -1109.91421766713 -0.298227894771 -1109.93820636480 -0.023988697671 -1109.94377629375 -0.005569928949 -1109.94467844847 -0.000902154723 -1109.94471499730 -0.000036548829 -1109.94472177119 -0.000006773886 -1109.94462019945 0.000101571731 -1109.94462310273 -0.000002903273 -1109.94462229502 0.000000807705 -1109.94462339528 -0.000001100259 -1109.94462340425 -0.000000008966 -1109.94462340454 -0.000000000289 -1109.94462340466 -0.000000000121 -1109.94462340466 0.000000000002 -1109.94462340 16 1.104774003929e+03 -6.263165396308e+03 2.215697397251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 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= 680000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.63D+02 9.54D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 6.89D+01 1.99D+00. 132 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.36D-01 4.96D-02. 132 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.84D-05 5.82D-04. 80 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.91D-09 1.04D-05. 5 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 9.96D-13 1.46D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 6.90D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 616 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.475 -2.494 176.624 22.885 10.909 153.444 328.332 -18.780 327.757 63.750 23.883 268.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5844.400S 2017-10-26T06:40:05.000+02:00 -18.79586 -18.79425 -18.79403 -18.78879 -18.77202 -18.76565 -18.76171 -10.01379 -9.97664 -9.97451 -9.97062 -9.96980 -9.96686 -9.95881 -9.95216 -9.91405 -9.91270 -9.91129 -9.90985 -9.90914 -9.90641 -9.90598 -0.99067 -0.97111 -0.96463 -0.94430 -0.93930 -0.93043 -0.92204 -0.78202 -0.73679 -0.73190 -0.71251 -0.68220 -0.67964 -0.64184 -0.61922 -0.59893 -0.57631 -0.56649 -0.55150 -0.53785 -0.53010 -0.49559 -0.49428 -0.48866 -0.47761 -0.45967 -0.45032 -0.44661 -0.44268 -0.42908 -0.41982 -0.41066 -0.40595 -0.39823 -0.39464 -0.38556 -0.38061 -0.37372 -0.36772 -0.35980 -0.35707 -0.34943 -0.34465 -0.33740 -0.32677 -0.31334 -0.30713 -0.30283 -0.30119 -0.29456 -0.29012 -0.28773 -0.28369 -0.28008 -0.26681 -0.25152 -0.24288 -0.23174 -0.23091 -0.22533 -0.21834 -0.19552 -0.04297 -0.02836 -0.00648 0.02013 0.02735 0.03051 0.04331 0.05413 0.06053 0.06992 0.07802 0.08190 0.09030 0.09332 0.10086 0.10695 0.11013 0.11714 0.12499 0.12652 0.13275 0.13832 0.14350 0.14509 0.14781 0.15366 0.15726 0.15918 0.16434 0.16797 0.17417 0.18224 0.18623 0.19052 0.19333 0.19711 0.20494 0.21569 0.22139 0.22704 0.23539 0.24533 0.24837 0.25022 0.26465 0.27288 0.28770 0.29757 0.30410 0.30571 0.30823 0.31614 0.32507 0.32789 0.33388 0.34412 0.34721 0.34862 0.35534 0.36505 0.36801 0.37144 0.37789 0.38853 0.39038 0.39332 0.39914 0.40457 0.40901 0.41408 0.42351 0.42631 0.42896 0.43225 0.43726 0.44806 0.45043 0.47003 0.48590 0.49635 0.50410 0.51225 0.51972 0.52449 0.53317 0.54929 0.56884 0.58981 0.61021 0.62156 0.62931 0.64364 0.64859 0.65330 0.67568 0.69793 0.70417 0.70935 0.71782 0.74147 0.75439 0.75818 0.78151 0.80613 0.81296 0.82130 0.84519 0.84856 0.85438 0.86496 0.87475 0.87603 0.88415 0.90550 0.91599 0.92480 0.93150 0.93825 0.94502 0.95985 0.97005 0.97618 0.99262 1.02144 1.02213 1.02750 1.04180 1.04947 1.05664 1.06592 1.07430 1.08176 1.09433 1.10794 1.12472 1.14291 1.15442 1.15573 1.16500 1.17405 1.18460 1.19878 1.22010 1.23890 1.27093 1.32325 1.33898 1.38108 1.41293 1.46239 1.47944 1.62653 1.64896 1.68069 1.71431 1.72880 1.81519 1.89635 22.30361 22.38797 22.48462 22.50691 22.53151 22.54447 22.57070 22.59482 22.61260 22.61646 22.64073 22.66102 22.66980 22.69414 22.77501 41.46659 41.48358 41.49769 41.51311 41.51657 41.54873 41.58592 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 O O O O O O O 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 -0.282316 -0.271096 -0.438286 -0.429767 -0.424010 -0.437207 -0.434861 -0.061471 -0.227697 -0.131751 -0.114296 -0.107444 -0.321650 -0.243384 -0.410043 -0.565013 0.513878 -0.397061 -0.376112 -0.384438 -0.349136 0.279082 0.181974 0.294177 0.281906 0.224372 0.251086 0.205121 0.238049 0.203099 0.205994 0.354582 0.333798 0.335419 0.222386 0.232592 0.203317 0.209034 0.350245 0.233454 0.232978 0.217947 0.249740 0.352810 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 O O O O O O O C C C C C C C C C C C C C C C -0.282316 -0.271096 -0.083703 -0.095969 -0.088591 -0.086962 -0.082051 0.120503 0.066480 0.150155 0.110076 0.143642 0.121520 0.165708 0.044934 -0.152662 0.513878 -0.163607 -0.143134 -0.166490 -0.099396 0.279082 0.00000 -6.99603602e-02 1.09106823e+00 -2.94292440e-01 2.23475026e+02 -2.49404808e+00 1.76624086e+02 2.28847926e+01 1.09092608e+01 1.53444122e+02 -19.8971 -9.1757 -6.2195 -0.0008 -0.0003 0.0006 4.8870 11.8702 18.2154 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7192 -3.8706 17.9345 34.6465 36.5997 62.2513 82.2638 84.8762 98.6910 133.9043 148.1126 161.3162 164.1608 185.9883 242.1064 266.5901 277.5709 295.9063 299.5610 309.6522 341.5421 351.8755 357.0437 358.0375 378.0822 397.9657 402.5841 410.2999 432.4892 458.8457 479.1055 486.4153 490.2345 498.6985 534.1829 543.4567 585.8402 618.4056 636.6538 718.2815 721.3271 754.1991 762.8409 784.8063 807.1484 824.1169 837.5422 856.8491 863.9427 926.9365 931.0238 935.9410 942.2845 959.2142 961.4490 1003.1412 1003.5631 1008.1463 1024.1288 1028.9731 1037.0367 1052.4037 1068.7347 1078.5995 1081.7396 1106.8160 1112.5280 1118.5337 1144.4728 1161.6561 1165.7703 1169.0677 1179.3272 1200.0869 1216.7875 1230.9529 1248.1467 1259.2033 1262.1703 1262.6707 1271.1153 1277.7070 1286.2226 1304.0275 1318.8829 1321.3389 1328.1479 1331.6882 1340.6956 1348.1504 1359.5974 1373.3029 1377.7289 1380.8800 1390.7365 1392.0804 1426.4152 1467.9843 1471.8340 1479.6083 1491.7201 1505.5528 1598.2322 1628.2858 2885.4785 2944.6339 2969.9242 2974.2686 2985.4872 3000.7976 3002.3100 3018.4690 3024.7652 3069.4788 3082.2565 3090.0283 3107.9753 3108.7805 3121.3839 3134.7343 3169.5926 3505.3102 3513.4207 3518.2669 3533.3328 3582.4081 6.3033 5.7871 3.7734 6.1650 4.7673 5.8869 1.9166 5.3831 5.6048 3.4167 3.5163 4.6847 4.9612 4.6669 5.0224 4.7209 4.0712 3.0298 3.4539 4.2398 3.6702 1.2548 1.3180 1.3878 3.4548 4.3758 3.3502 3.0111 3.7845 4.1882 2.1850 1.5232 1.7970 1.8919 2.9297 3.0222 3.7167 5.1342 6.7514 3.8231 4.2779 3.7950 1.1399 3.2785 1.4161 3.1806 1.8495 1.3300 3.4776 4.1790 1.5530 6.1753 4.3965 1.3792 3.4014 3.7853 2.8932 5.2394 3.3594 2.9508 4.0765 1.5077 2.9470 3.4925 4.1319 2.3486 1.3710 2.2656 1.3801 1.1845 1.2209 1.1698 1.1103 1.3643 2.2069 1.2794 2.8626 1.2902 1.4627 1.2600 1.2678 1.1055 1.2476 1.3424 1.2102 1.2369 1.1738 1.3165 1.4188 1.4116 1.2139 1.2206 1.3545 1.4800 1.4890 4.7507 2.8029 1.0832 1.0894 1.0900 1.0902 2.7848 6.4322 6.4837 1.0823 1.0560 1.0726 1.0596 1.0790 1.1015 1.0626 1.0871 1.1014 1.1049 1.0967 1.0860 1.0862 1.0875 1.0899 1.0963 1.0951 1.0651 1.0651 1.0657 1.0659 1.0660 0.0004 0.0001 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