Gaussian 09 GINC-KIMIK2075 CBGUSER 000188518 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 458.1560999999998 0 1 AuxInfo=1/0/N:25,18,23,17,19,27,15,24,22,13,16,14,20,28,21,26,1,12,11,10,3,4,8,9,5,6,7,2/CRV:1.3,3.3,5.3,8.3,13.3,14.3,15.3,16.3,22.1,24.1,25.1,27.1/rA:50BrSOO1O1OO1OO1NNNCCCCCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s2;s2s13;s3s14;;s17;s14;s4s10s17;s5s11s13;s12s18;s16;s1s19;s23s24;s6s7s22;s11;s8s9s27;s13;s14;s15;s15;s16;s10;s17;s17;s18;s18;s19;s22;s23;s25;s11;s3;s12;s12;s27;s27;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17610.inp" -scrdir="/scratch/" chk=000188518.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 000188518 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 79 32 16 16 16 16 16 16 16 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 22 22 23 23 24 25 27 27 27 24 14 15 16 44 20 21 26 49 26 28 50 28 13 20 34 21 27 43 22 45 46 15 21 29 16 19 30 31 32 23 33 18 20 35 36 22 37 38 24 39 26 40 25 41 25 42 28 47 48 1.9101 1.8293 1.8164 1.4351 0.9975 1.2256 1.2185 1.3782 0.9943 1.2046 1.3776 0.9971 1.2035 1.4821 1.3929 1.0316 1.3992 1.4721 1.0208 1.4887 1.0172 1.0208 1.5261 1.5469 1.131 1.5401 1.4968 1.1234 1.1224 1.1044 1.5095 1.1306 1.5289 1.5162 1.1104 1.1172 1.54 1.1091 1.1144 1.3424 1.0931 1.5281 1.1382 1.3406 1.0891 1.4635 1.0909 1.515 1.12 1.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 14 16 26 28 13 13 20 21 21 27 22 22 45 10 10 10 15 15 21 2 2 2 16 16 19 2 2 2 13 13 31 3 3 3 14 14 23 18 18 18 20 20 35 17 17 17 22 22 37 14 14 24 4 4 10 5 5 11 12 12 12 18 18 26 16 16 25 1 1 19 23 23 24 6 6 7 11 11 11 28 28 47 8 8 9 2 3 6 8 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 15 44 49 50 20 34 34 27 43 43 45 46 46 15 21 29 21 29 29 16 19 30 19 30 30 13 31 32 31 32 32 14 23 33 23 33 33 20 35 36 35 36 36 22 37 38 37 38 38 24 39 39 10 17 17 11 13 13 18 26 40 26 40 40 25 41 41 19 25 25 24 42 42 7 22 22 28 47 48 47 48 48 9 27 27 102.0029 109.459 112.8994 112.6164 122.9061 114.9173 120.3802 119.0568 121.4129 115.0194 110.704 110.4922 107.5876 113.8231 106.8374 107.4502 111.0035 108.4518 109.1412 109.6819 105.7419 109.4976 113.296 108.8314 109.7196 108.7426 109.4077 110.0766 109.7886 112.5856 106.1883 106.2266 108.5886 109.0029 112.5503 111.8274 108.5339 112.2898 109.9967 110.1258 111.2574 108.7236 104.1285 112.1296 110.8873 109.3973 109.7796 109.1614 105.2428 120.0165 116.9599 122.979 122.2111 122.9949 114.7331 121.6256 122.9081 115.2483 109.661 106.828 113.4539 110.3301 109.4965 106.9974 121.1107 115.2436 123.6323 120.7784 116.6388 122.5801 119.3622 122.604 118.0159 120.1148 108.8736 130.9589 113.3506 109.4457 110.1997 108.7801 108.7853 106.0075 120.4848 110.9038 128.585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 15 15 15 14 14 14 44 44 44 49 49 50 50 20 20 20 34 34 34 13 13 34 34 27 27 43 43 21 21 21 43 43 43 45 45 45 46 46 46 10 10 10 21 21 21 29 29 29 10 10 15 15 29 29 2 2 2 19 19 19 30 30 30 2 2 16 16 30 30 3 3 14 14 33 33 20 20 20 35 35 35 36 36 36 18 18 35 35 36 36 17 17 17 37 37 37 38 38 38 14 14 39 39 12 12 18 18 40 40 16 16 41 41 1 1 19 19 11 11 47 47 48 48 2 2 2 2 2 2 3 3 3 6 6 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 14 14 14 15 15 15 16 16 16 26 26 28 28 13 13 13 13 13 13 20 20 20 20 21 21 21 21 27 27 27 27 27 27 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 28 28 16 19 30 13 31 32 14 23 33 7 22 9 27 15 21 29 15 21 29 4 17 4 17 5 13 5 13 28 47 48 28 47 48 18 26 40 18 26 40 2 31 32 2 31 32 2 31 32 5 11 5 11 5 11 3 23 33 3 23 33 3 23 33 24 39 24 39 24 39 25 41 25 41 25 41 22 37 38 22 37 38 22 37 38 4 10 4 10 4 10 12 26 40 12 26 40 12 26 40 1 25 1 25 6 7 6 7 6 7 24 42 24 42 23 42 23 42 8 9 8 9 8 9 68.269 -169.2368 -51.0923 -152.5962 -32.6896 83.6364 126.6483 -112.0688 5.9988 3.9636 -178.3972 -2.5385 179.1759 47.2568 170.1434 -72.8405 -117.4979 5.3887 122.4048 4.4532 -178.3067 168.4058 -14.3541 -12.6546 172.5634 -167.6434 17.5746 -107.9967 130.383 14.183 48.5382 -73.0822 170.7178 59.6442 179.2153 -63.1307 178.7285 -61.7003 55.9537 46.8284 -72.8413 169.0876 -73.7482 166.5821 48.511 166.3594 46.6896 -71.3814 -8.6413 166.0662 115.9855 -69.307 -124.5337 50.1738 -85.6938 155.5993 33.1145 156.419 37.7121 -84.7727 34.0757 -84.6312 152.884 -144.3259 38.0305 -24.1701 158.1864 97.6779 -79.9656 -146.6795 34.6036 -29.3649 151.9182 94.9559 -83.761 70.03 -53.0763 -168.7155 -165.4879 71.4058 -44.2334 -51.2826 -174.3889 69.9719 -101.7425 81.0416 134.4754 -42.7404 20.3704 -156.8455 -171.2823 71.3163 -46.1928 -47.5539 -164.9553 77.5356 67.3276 -50.0738 -167.5829 179.3228 -1.3056 -3.1811 176.1904 65.254 -117.4504 -175.6078 1.6878 -56.5667 120.7288 4.5415 -177.0326 -176.8525 1.5734 -168.1368 13.3653 12.4673 -166.0307 -18.6106 163.2795 103.3816 -74.7283 -141.574 40.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 300 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 50 50 50 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= 23220 NPrTT= 116559 LenC2= 19500 LenP2D= 58613. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 333 RedAO= T EigKep= 1.46D-03 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00173 0.00227 0.00328 0.00426 0.00504 0.00530 0.00553 0.00599 0.00795 0.00845 0.01099 0.01271 0.01362 0.01430 0.01592 0.01663 0.01710 0.01972 0.01986 0.02007 0.02040 0.02167 0.02277 0.02381 0.03451 0.03600 0.03658 0.03862 0.03880 0.04111 0.04285 0.04352 0.04552 0.04752 0.04842 0.04904 0.05012 0.05081 0.05138 0.05288 0.05595 0.05894 0.06164 0.06384 0.06421 0.06784 0.07274 0.07532 0.08392 0.08587 0.09050 0.09158 0.10216 0.11729 0.12581 0.13284 0.13713 0.14805 0.15498 0.15711 0.15867 0.15928 0.15969 0.15997 0.16068 0.16090 0.16091 0.16878 0.17445 0.17766 0.18879 0.19668 0.19701 0.20051 0.21023 0.21267 0.21685 0.21851 0.22170 0.22556 0.22703 0.23454 0.23735 0.24547 0.24805 0.24966 0.25007 0.25111 0.25414 0.25587 0.25822 0.26238 0.26887 0.28452 0.29099 0.29435 0.29699 0.29909 0.30235 0.30345 0.30491 0.30616 0.30749 0.31006 0.31043 0.31239 0.31432 0.31504 0.31751 0.31972 0.32184 0.32527 0.32656 0.32844 0.33345 0.33668 0.34443 0.34612 0.34709 0.34915 0.35525 0.35576 0.36907 0.42451 0.43239 0.43426 0.44300 0.44557 0.45393 0.46955 0.47885 0.48201 0.48693 0.49022 0.49355 0.53818 0.55341 0.63381 0.85952 0.94452 0.99598 1.01695 1.50879 RFO step: Lambda=-4.81688860D-08. 1 2 0.00099658 0.00000045 0.00000020 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 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D120 D121 D122 D123 3.71925 3.62631 3.58738 2.75323 1.90791 2.42124 2.40564 2.65066 1.88085 2.36127 2.65608 1.87893 2.35078 2.76852 2.58584 1.94940 2.58757 2.76897 1.93276 2.78609 1.93557 1.93469 2.93997 2.94123 2.10150 2.92972 2.87801 2.09875 2.07734 2.08697 2.87689 2.11136 2.94168 2.88472 2.08919 2.08319 2.92543 2.09123 2.08578 2.57329 2.06738 2.88854 2.11672 2.57745 2.06950 2.78251 2.06724 2.86954 2.09230 2.09201 1.71007 1.93330 1.91003 1.92499 2.20346 1.97080 2.10798 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0.00062 -0.00015 0.00009 -0.00025 0.00000 -0.00019 0.00006 0.00061 0.00052 0.00065 0.00049 0.00040 0.00054 0.00046 0.00037 0.00051 -0.00002 0.00003 0.00002 0.00008 -0.00009 -0.00040 -0.00003 -0.00034 -0.00010 -0.00040 -0.00007 -0.00009 0.00006 0.00004 0.00021 0.00023 0.00016 0.00018 0.00048 0.00066 0.00045 0.00063 0.00047 0.00065 3.71931 3.62612 3.58748 2.75320 1.90793 2.42127 2.40564 2.65064 1.88085 2.36130 2.65610 1.87892 2.35078 2.76861 2.58587 1.94936 2.58759 2.76893 1.93277 2.78602 1.93556 1.93467 2.94001 2.94125 2.10147 2.92966 2.87808 2.09876 2.07731 2.08697 2.87697 2.11136 2.94161 2.88467 2.08920 2.08318 2.92543 2.09124 2.08577 2.57329 2.06738 2.88859 2.11674 2.57746 2.06950 2.78251 2.06724 2.86953 2.09226 2.09203 1.71028 1.93320 1.91003 1.92493 2.20344 1.97078 2.10802 2.10456 2.13322 2.04517 1.98199 1.99716 1.98397 2.01835 1.83036 1.90961 1.97994 1.84303 1.87882 1.95257 1.88428 1.83679 1.97481 1.89724 1.91296 1.97116 1.85527 1.88563 1.92344 1.92191 1.90421 1.94598 1.89904 1.92851 1.93456 1.88083 1.87370 1.94706 1.89944 1.91286 1.92267 1.90027 1.88035 1.99278 1.90967 1.90307 1.88433 1.89809 1.87218 2.07044 2.07262 2.13596 2.14206 2.12943 2.01117 2.13377 2.12105 2.02809 1.92226 1.91547 1.98433 1.93728 1.88397 1.81842 2.12200 2.02670 2.13235 2.10261 2.03597 2.14402 2.07325 2.12786 2.08206 2.12454 1.93858 2.21926 1.97003 1.93666 1.93363 1.88820 1.88977 1.84011 2.14668 1.95043 2.18608 1.40669 -2.69254 -0.65061 -2.66427 -0.55306 1.48879 1.64242 -2.50179 -0.44882 0.01395 3.11529 -0.00332 3.13927 0.92342 3.11793 -1.15420 -2.17158 0.02293 2.03398 0.01182 -3.09583 3.10346 -0.00419 -0.02870 3.13791 3.13659 0.02001 -3.10902 1.05139 -0.98642 0.01004 -2.11274 2.13264 1.03659 -3.10873 -1.08018 -2.92917 -0.79131 1.23724 0.70490 -1.36712 2.81451 -1.41095 2.80022 0.69866 2.81879 0.74677 -1.35478 -0.05100 3.06578 2.16729 -0.99912 -2.08337 1.03341 -1.28655 2.87819 0.83264 2.86365 0.74521 -1.30034 0.73426 -1.38419 2.85345 -2.68448 0.55279 -0.51381 2.72346 1.60676 -1.43915 -2.70082 0.50951 -0.55498 2.65535 1.49493 -1.57792 1.23999 -0.87380 -2.91650 -2.91819 1.25120 -0.79149 -0.86593 -2.97973 1.26076 -1.45640 1.65152 2.71528 -0.45999 0.65688 -2.51839 -2.81077 1.34746 -0.63513 -0.68299 -2.80794 1.49265 1.34299 -0.78197 -2.76456 -3.08755 0.01618 -0.04530 3.05844 0.74804 -2.43651 2.87696 -0.30758 -1.38271 1.71593 0.07617 -3.07233 -3.13835 -0.00367 -2.95191 0.19640 0.22619 -2.90868 0.00581 -3.13476 2.15574 -0.98483 -2.14139 1.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.004999 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.725675e-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 R49 R50 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 22 22 23 23 24 25 27 27 27 24 14 15 16 44 20 21 26 49 26 28 50 28 13 20 34 21 27 43 22 45 46 15 21 29 16 19 30 31 32 23 33 18 20 35 36 22 37 38 24 39 26 40 25 41 25 42 28 47 48 1.9681 1.919 1.8984 1.4569 1.0096 1.2813 1.273 1.4027 0.9953 1.2495 1.4055 0.9943 1.244 1.465 1.3684 1.0316 1.3693 1.4653 1.0228 1.4743 1.0243 1.0238 1.5558 1.5564 1.1121 1.5503 1.523 1.1106 1.0993 1.1044 1.5224 1.1173 1.5567 1.5265 1.1055 1.1024 1.5481 1.1066 1.1037 1.3617 1.094 1.5286 1.1201 1.3639 1.0951 1.4724 1.0939 1.5185 1.1072 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 14 16 26 28 13 13 20 21 21 27 22 22 45 10 10 10 15 15 21 2 2 2 16 16 19 2 2 2 13 13 31 3 3 3 14 14 23 18 18 18 20 20 35 17 17 17 22 22 37 14 14 24 4 4 10 5 5 11 12 12 12 18 18 26 16 16 25 1 1 19 23 23 24 6 6 7 11 11 11 28 28 47 8 8 9 2 3 6 8 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 15 44 49 50 20 34 34 27 43 43 45 46 46 15 21 29 21 29 29 16 19 30 19 30 30 13 31 32 31 32 32 14 23 33 23 33 33 20 35 36 35 36 36 22 37 38 37 38 38 24 39 39 10 17 17 11 13 13 18 26 40 26 40 40 25 41 41 19 25 25 24 42 42 7 22 22 28 47 48 47 48 48 9 27 27 97.9795 110.7698 109.4364 110.2935 126.2489 112.9183 120.7785 120.5856 122.2271 117.1741 113.5535 114.4221 113.6625 115.6365 104.8676 109.4147 113.4501 105.6026 107.6439 111.8632 107.9661 105.2334 113.1548 108.7108 109.6035 112.9447 106.2976 108.0373 110.2019 110.1219 109.0983 111.4986 108.8051 110.4941 110.8464 107.7652 107.3501 111.5581 108.8271 109.5991 110.159 108.8806 107.738 114.1805 109.4181 109.0311 107.9672 108.7513 107.2684 118.6279 118.7524 122.3803 122.7323 122.0069 115.2308 122.2604 121.5209 116.2028 110.1362 109.7437 113.6923 110.9998 107.9431 104.1937 121.5815 116.1216 122.1741 120.4713 116.6515 122.8439 118.7917 121.9155 119.2917 121.725 111.0735 127.1559 112.8762 110.9648 110.7839 108.1826 108.2819 105.4283 122.9921 111.7535 125.2544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 15 15 15 14 14 14 44 44 44 49 49 50 50 20 20 20 34 34 34 13 13 34 34 27 27 43 43 21 21 21 43 43 43 45 45 45 46 46 46 10 10 10 21 21 21 29 29 29 10 10 15 15 29 29 2 2 2 19 19 19 30 30 30 2 2 16 16 30 30 3 3 14 14 33 33 20 20 20 35 35 35 36 36 36 18 18 35 35 36 36 17 17 17 37 37 37 38 38 38 14 14 39 39 12 12 18 18 40 40 16 16 41 41 1 1 19 19 11 11 47 47 48 2 2 2 2 2 2 3 3 3 6 6 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 14 14 14 15 15 15 16 16 16 26 26 28 28 13 13 13 13 13 13 20 20 20 20 21 21 21 21 27 27 27 27 27 27 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 28 16 19 30 13 31 32 14 23 33 7 22 9 27 15 21 29 15 21 29 4 17 4 17 5 13 5 13 28 47 48 28 47 48 18 26 40 18 26 40 2 31 32 2 31 32 2 31 32 5 11 5 11 5 11 3 23 33 3 23 33 3 23 33 24 39 24 39 24 39 25 41 25 41 25 41 22 37 38 22 37 38 22 37 38 4 10 4 10 4 10 12 26 40 12 26 40 12 26 40 1 25 1 25 6 7 6 7 6 7 24 42 24 42 23 42 23 42 8 9 8 9 8 80.6073 -154.2567 -37.2654 -152.6954 -31.7332 85.2492 94.1106 -143.3304 -25.7116 0.7889 178.4993 -0.1858 179.8613 52.8823 178.6213 -66.1602 -124.4365 1.3025 116.521 0.6663 -177.3745 177.7918 -0.249 -1.6402 179.7887 179.7156 1.1446 -178.1074 60.2674 -56.4857 0.6033 -121.0219 122.225 59.4289 -178.0822 -61.8514 -167.8216 -45.3327 70.8981 40.4311 -78.2861 161.3083 -80.7937 160.4891 40.0835 161.5503 42.833 -77.5725 -2.9268 175.6557 124.1657 -57.2518 -119.3713 59.2111 -73.7291 164.8911 47.6923 164.0572 42.6774 -74.5214 42.0442 -79.3355 163.4657 -153.7865 31.6981 -29.422 156.0625 92.09 -82.4254 -154.7381 29.2075 -31.7865 152.1591 85.6665 -90.3879 71.0199 -50.099 -167.1345 -167.2311 71.65 -45.3855 -49.6446 -170.7635 72.201 -83.4365 94.62 155.588 -26.3555 37.6475 -144.296 -161.0798 77.1743 -36.4273 -39.1604 -160.9063 85.4921 76.9209 -44.8249 -158.4266 -176.9024 0.9253 -2.5968 175.2309 42.8649 -139.5789 164.8398 -17.6039 -79.2178 98.3385 4.3679 -176.0265 -179.8179 -0.2123 -169.1442 11.2396 12.9506 -166.6656 0.3052 -179.6464 123.4892 -56.4624 -122.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 458.1560999999998 AuxInfo=1/0/N:25,18,23,17,19,27,15,24,22,13,16,14,20,28,21,26,1,12,11,10,3,4,8,9,5,6,7,2/CRV:1.3,3.3,5.3,8.3,13.3,14.3,15.3,16.3,22.1,24.1,25.1,27.1/rA:50BrSOO1O1OO1OO1NNNCCCCCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s2;s2s13;s3s14;;s17;s14;s4s10s17;s5s11s13;s12s18;s16;s1s19;s23s24;s6s7s22;s11;s8s9s27;s13;s14;s15;s15;s16;s10;s17;s17;s18;s18;s19;s22;s23;s25;s11;s3;s12;s12;s27;s27;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366152 0.000000 6.009435 3.323911 0.000000 7.383909 3.463376 2.831017 0.000000 8.657416 3.684282 6.286423 4.874117 0.000000 5.810433 5.898634 5.155464 4.699138 8.265550 0.000000 7.598534 6.426648 6.120325 4.533813 7.794679 2.239732 0.000000 9.008373 4.709137 6.711816 6.998886 4.284373 10.564832 10.845619 0.000000 10.032202 6.037124 8.609839 8.516584 4.604184 11.833423 11.928936 2.242353 0.000000 7.853790 2.990163 4.401697 2.293963 2.673818 6.063838 5.532499 5.759698 6.833054 0.000000 9.324623 4.112936 6.077321 5.332264 2.287020 9.385815 9.187761 2.625659 3.641993 3.703887 0.000000 4.711406 4.477557 5.466060 4.780624 6.522737 2.821143 3.407074 9.045011 9.906190 5.048654 8.013335 0.000000 8.026144 2.722086 4.157788 2.860234 2.434252 7.040713 6.810796 4.462380 5.797049 1.482066 2.489375 6.045466 0.000000 4.247734 1.829297 2.380463 3.876833 5.496475 5.374883 6.496997 5.758390 7.340800 4.385347 5.617343 4.535920 4.135531 0.000000 6.948071 1.816394 3.027228 2.912494 3.456632 6.698354 6.962348 4.151442 5.845285 2.520463 3.097904 5.808989 1.526125 2.833304 0.000000 4.721740 2.759708 1.435083 3.065630 6.128995 4.257947 5.456876 6.911517 8.585199 4.346769 6.347087 4.212538 4.386735 1.540106 3.283491 0.000000 7.785935 4.365089 4.941800 2.413516 4.774311 4.313268 3.208544 8.112345 9.121276 2.450770 6.149322 3.839712 3.859132 5.201846 4.465416 4.584390 0.000000 6.761461 4.187128 5.276601 3.359593 5.028125 3.719711 2.902562 8.330018 9.172918 3.196975 6.665475 2.475955 4.540090 4.943267 4.889833 4.503593 1.528855 0.000000 2.841647 2.659422 3.698316 5.070436 6.215313 5.427538 6.790658 6.469477 7.771726 5.393644 6.605844 4.207968 5.312935 1.496820 4.133982 2.536884 5.933942 5.294124 0.000000 7.511228 3.334818 3.805959 1.225631 4.039915 4.871646 4.337489 6.853356 8.094208 1.392883 4.964971 4.391998 2.525789 4.228370 3.041804 3.719254 1.516222 2.528792 5.244323 0.000000 8.559142 3.278984 5.492905 4.337218 1.218487 8.189141 7.883583 3.622811 4.498864 2.432583 1.399200 6.749008 1.546876 4.965188 2.532621 5.565823 4.837308 5.295855 5.909961 3.767003 0.000000 5.613639 4.134160 4.630410 3.468072 6.014943 2.365810 2.489834 8.709960 9.758326 4.057595 7.380502 1.488663 5.159702 4.296582 5.061083 3.633685 2.546135 1.539991 4.471360 3.136943 6.096556 0.000000 4.129087 4.094476 2.391503 4.284994 7.577096 3.947299 5.662683 8.185602 9.862186 5.770754 7.823692 4.451785 5.894309 2.536488 4.767283 1.509540 5.606152 5.342943 2.854913 4.991060 7.059023 4.125963 0.000000 1.910142 3.857005 4.102687 5.647598 7.414530 4.923381 6.633128 7.785304 9.100356 6.325549 7.887401 4.115009 6.407521 2.460254 5.246891 2.840080 6.425118 5.674414 1.342402 5.927000 7.134871 4.543972 2.421425 0.000000 2.880522 4.497140 3.584808 5.376644 8.093809 4.266426 6.193660 8.564107 10.087452 6.567455 8.464264 4.374739 6.710567 2.880094 5.543396 2.483403 6.379220 5.816631 2.461666 5.899438 7.695115 4.501673 1.340628 1.463530 0.000000 6.412361 5.516794 5.276648 4.090198 7.337936 1.378215 1.204575 10.087224 11.219600 5.140006 8.651853 2.422454 6.300686 5.433566 6.237556 4.441212 3.124802 2.518292 5.631366 3.975626 7.374991 1.528088 4.589195 5.432391 5.034843 0.000000 9.995933 5.078646 7.391564 6.713991 2.776058 10.543224 10.328802 2.383729 2.453146 4.903967 1.472081 8.897379 3.857286 6.628604 4.396341 7.543368 7.289017 7.651173 7.415560 6.236400 2.474978 8.432647 8.984268 8.741797 9.487681 9.780704 0.000000 9.623071 5.206826 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4.688762 3.396748 5.073451 5.113478 7.925655 2.114233 4.532965 5.004101 4.873724 2.623087 10.145070 11.303594 7.589486 6.068286 6.311353 7.422695 3.143307 6.340900 5.546889 4.874980 3.565759 3.718948 5.642109 2.609033 4.870485 5.448065 9.210529 4.888751 1.714349 0.000000 11.282260 6.089864 8.256164 7.093963 2.810144 11.468619 10.467879 3.164470 2.761260 5.043510 2.129286 9.695226 4.243451 7.695081 5.125168 8.577169 7.258697 8.008669 8.578568 6.392110 2.791725 9.119824 9.997736 9.917560 10.585829 10.322335 1.107197 2.140322 4.407592 7.509162 6.022806 4.770636 8.703977 4.700953 6.811894 8.095475 7.402538 8.593870 8.241185 8.839094 10.647815 11.653001 2.878976 7.798423 9.115243 10.610178 0.000000 9.973921 5.198965 7.871751 7.082501 2.779067 11.100682 10.385935 3.160509 2.767679 5.048341 2.126922 9.027353 4.223661 6.806871 4.685400 7.910806 7.262712 7.689146 7.441991 6.393746 2.764170 8.707382 9.264173 8.801504 9.653984 10.056360 1.107046 2.141502 4.745829 6.675205 5.722870 4.225807 8.040617 4.709288 6.937177 8.229191 6.892218 8.303274 6.940050 8.479429 10.048009 10.706133 2.882715 7.549230 8.309972 9.917487 1.761704 0.000000 8.884590 7.564957 6.346635 5.706333 9.566821 0.995305 2.394189 12.981621 14.347779 7.229467 10.739199 3.665656 8.330487 7.388868 8.259129 6.144101 5.174316 4.489206 7.853882 5.958323 9.541849 3.287269 6.366839 7.711942 7.103487 1.971608 11.970356 13.192154 8.682824 8.261821 7.831509 9.318900 5.224896 7.612556 6.017738 4.644919 5.337621 4.480393 8.588682 3.626445 6.148568 7.497102 10.899156 5.933141 4.657953 3.246972 12.237550 11.951303 0.000000 10.935273 6.867292 8.368482 8.378078 5.822352 13.037039 12.574198 0.994288 2.430290 7.105129 3.603672 11.298719 5.720822 7.691015 5.648512 8.765858 9.549657 10.210063 8.481738 8.242067 4.965879 10.866511 9.840070 9.670944 10.266948 12.167959 3.292416 1.983313 5.606619 6.992101 6.236360 4.675781 9.354614 7.285377 9.503148 10.303049 9.568803 11.068746 8.186470 10.266764 10.445657 11.179399 3.067618 8.334639 10.591438 12.013061 3.956248 3.952599 13.873367 0.000000 0.1238439 0.0770705 0.0524698 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= 309 310 310 310 310 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 23220 NPrTT= 116559 LenC2= 18848 LenP2D= 55987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 333 RedAO= T EigKep= 1.72D-03 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1722.81447789924 -1722.63781684175 0.176661057494 -1723.22919120589 -0.591374364144 -1723.09366621610 0.135524989789 -1723.36613200115 -0.272465785045 -1723.43580968874 -0.069677687588 -1723.43742979136 -0.001620102621 -1723.43790263192 -0.000472840558 -1723.43794246790 -0.000039835984 -1723.43794542331 -0.000002955410 -1723.43794612899 -0.000000705681 -1723.43794619116 -0.000000062173 -1723.43794619919 -0.000000008027 -1723.43794620121 -0.000000002023 -1723.43794620138 -0.000000000164 -1723.43794620135 0.000000000024 -1723.43794620 16 1.708784682887e+03 -1.000943252986e+04 3.593807089099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 355313 IEndB= 355313 NGot= 402653184 MDV= 402425734 LenX= 402425734 LenY= 402314404 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. 9.56168427e-01 -2.17701754e-01 -1.50436133e+00 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 35 16 8 8 8 8 8 8 8 7 7 7 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 -0.002205833 0.013951498 0.015246111 0.011919840 -0.002771535 0.031941825 -0.001198375 -0.014109719 -0.027217616 -0.014650377 0.035016377 -0.060548155 -0.011900644 -0.020463343 0.066058283 -0.001843447 0.029697982 -0.004470472 -0.033560533 -0.062015185 0.003624144 -0.012119453 0.016394312 -0.023066226 0.049061181 0.001873397 0.050841183 0.000057498 0.004325192 -0.000426645 -0.000408365 0.002101360 0.010679515 -0.001891246 -0.000613713 -0.008687862 -0.005049597 -0.019057735 -0.006848737 -0.007498521 0.010759132 -0.012518442 -0.004176387 0.002499437 -0.035506240 -0.004319342 0.006882401 0.002755126 -0.011818949 -0.014061375 -0.004830161 -0.005206037 -0.000288173 0.013628371 0.013646096 -0.003057540 0.008741774 0.023083770 -0.043983147 0.047486791 0.014785999 0.008366524 -0.065540985 0.004005702 -0.002994842 0.005946239 -0.000768610 -0.012831395 -0.009714231 -0.008251374 -0.000084337 -0.005314693 -0.004117663 0.018225235 0.009157629 0.031660346 0.041176337 -0.004606774 -0.002789400 -0.018302382 0.004799175 -0.031936396 -0.005892758 -0.030674480 0.002885594 0.007819016 0.009811829 -0.005808731 -0.004560238 0.003835863 0.010219719 -0.002050445 0.014030002 0.002881143 -0.003265546 0.001930338 0.010757335 0.012047457 -0.004855110 0.000272613 -0.000884116 -0.003975862 0.004460048 0.003379933 0.000364057 0.007711506 0.003310343 0.003237182 0.000102846 0.002259716 -0.002359542 0.001121011 0.004368630 -0.004583643 0.000419564 0.002275331 0.001584456 -0.010057336 -0.007923228 0.014043064 -0.004718759 0.001259228 -0.001401953 -0.002075515 0.001608012 -0.001277006 -0.003955116 -0.000091252 -0.001788522 0.000834759 0.001824316 0.002859542 0.010976942 -0.003100331 0.005732961 -0.007721537 0.006708643 -0.000303929 -0.001828812 0.006343174 0.003740742 0.000178656 0.006909918 -0.014750072 0.000934009 -0.003906569 0.001004832 -0.000099822 -0.005073998 0.002186326 0.066058283 0.017307141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1723.48439041100 -1723.48440208835 -0.000011677348 -1723.48440184578 0.000000242571 -1723.48440219894 -0.000000353155 -1723.48440223145 -0.000000032517 -1723.48440223940 -0.000000007948 -1723.48440223976 -0.000000000357 -1723.48440223987 -0.000000000115 -1723.48440223989 -0.000000000018 -1723.48440224 9 1.707504755611e+03 -9.746519932281e+03 3.462932264119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 355313 IEndB= 355313 NGot= 402653184 MDV= 402425734 LenX= 402425734 LenY= 402314404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.02976 0.41732 0.24213 0.37380 1.13234 0.85945 0.95063 0.88248 1.16335 1.18735 1.10211 0.40333 0.43472 0.33885 1.13256 0.85911 0.98114 0.85344 1.09315 1.09519 1.18109 0.22743 0.38175 0.39893 1.15916 0.83110 0.82634 0.71910 0.95587 1.10682 1.05484 0.06585 0.38676 0.27522 1.15911 0.83117 0.82330 0.70826 0.95198 1.12582 1.04855 0.07874 0.38837 0.26593 1.15927 0.83119 0.82587 0.80323 0.98611 0.97582 1.12288 0.21524 0.27319 0.44792 1.17431 0.81407 0.72499 0.61960 0.80219 0.88238 0.92057 0.05591 0.04637 0.12480 1.17443 0.81402 0.71762 0.75827 0.90426 0.79639 0.88099 0.15928 0.12742 0.15404 1.17434 0.81414 0.71354 0.80280 0.94147 0.82829 0.86870 0.28175 0.07796 0.17891 1.17443 0.81400 0.74070 0.56275 0.88744 0.85665 0.80716 0.08267 0.12030 0.05990 1.17423 0.81416 0.72199 0.69022 0.90931 0.89050 0.88925 0.19568 0.13764 0.14680 1.17431 0.81420 0.72739 0.62846 0.90699 0.87123 0.87609 0.16334 0.09868 0.14641 1.17440 0.81406 0.74954 0.51797 0.87088 0.85440 0.86943 0.16007 -0.01312 0.17740 1.17458 0.81408 0.79338 0.26871 0.87733 0.77278 0.81670 0.05445 0.07472 0.05756 1.17453 0.81406 0.78638 0.26700 0.88180 0.77708 0.82393 0.06672 0.12417 0.07295 1.17433 0.81406 0.73325 0.57993 0.86405 0.84741 0.89208 0.09348 0.04937 0.06113 1.17449 0.81402 0.76301 0.51152 0.81277 0.88880 0.86587 0.20725 -0.03135 0.17501 1.17457 0.81399 0.74991 0.66524 0.88684 0.80592 0.81816 0.13335 0.04482 0.09328 1.17440 0.81412 0.75496 0.52093 0.83068 0.94482 0.83755 0.15093 0.11107 0.04301 1.17472 0.81390 0.81575 0.22389 0.87981 0.81866 0.71102 0.10714 0.06693 0.19288 1.17423 0.81429 0.73734 0.63606 0.78474 0.96061 0.92842 0.01624 0.18671 0.14661 1.17468 0.81397 0.81028 0.23944 0.91472 0.74073 0.76797 0.09571 0.14495 0.11268 0.50690 0.21561 0.50382 0.20501 0.50226 0.17095 0.51259 0.23613 0.50956 0.26504 0.47460 0.16074 0.51243 0.26696 0.50555 0.21553 0.51184 0.26763 0.51069 0.24155 0.50843 0.22246 0.50779 0.24025 0.50923 0.22881 0.51138 0.23875 0.48259 0.15423 0.45355 0.16319 0.49932 0.22165 0.49448 0.19890 0.50145 0.21389 0.50099 0.21038 0.47091 0.14631 0.46644 0.13191 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 48 49 50 Br S O O O O O O O N N N 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 0.002327 0.155537 -0.485709 -0.343843 -0.280391 -0.433024 -0.232027 -0.454604 -0.203814 -0.381041 -0.381233 -0.640720 -0.165186 -0.486702 -0.681904 -0.105995 -0.569783 -0.407101 -0.175031 0.295716 0.211373 -0.109086 -0.181386 -0.186100 -0.182476 0.195286 -0.385255 0.184879 0.277484 0.291169 0.326791 0.251277 0.225399 0.364663 0.220611 0.278914 0.220531 0.247763 0.269109 0.251956 0.261958 0.249870 0.363179 0.383257 0.279025 0.306616 0.284654 0.288633 0.382784 0.401650 0.00000 1.39069504e+00 -2.12215915e-01 -1.06091949e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5348 -0.5394 -2.6966 4.4785 -167.1090 -194.3152 -190.0800 -5.2283 -15.2690 1.7696 16.7257 -10.4804 -6.2453 -5.2283 -15.2690 1.7696 -91.7349 -214.4327 -36.9703 6.9956 50.4630 -145.7343 62.5939 -64.4549 -43.8762 31.9649 -11454.6875 -8920.6091 -1528.8357 1550.4957 -158.1567 1135.8199 -325.7425 457.1806 -218.2260 -3686.4561 -2050.6288 -1678.4977 5.3676 168.5665 405.5743 0 -1723.4844022 4.79E-9 1.558E-5 12.4351831,-7.7919423,-4.6432408,-3.8871144,-11.3521092,1.3156646 C01 [X(C16H22Br1N3O7S1)] 1.390695 -0.2122159 -1.0609195 @ 0.000001707 0.000010397 -0.000005055 -0.000019190 0.000038220 -0.000008399 0.000005623 -0.000013861 -0.000008673 -0.000006864 0.000003044 -0.000029345 0.000019197 0.000001087 0.000000953 0.000008679 0.000006056 -0.000000345 0.000001119 -0.000027188 -0.000000870 -0.000012636 -0.000000080 -0.000011935 0.000013568 -0.000013552 0.000008852 -0.000010377 -0.000048088 0.000043838 0.000039597 0.000000030 -0.000015723 0.000002220 0.000013450 -0.000029116 0.000022588 0.000008397 -0.000017986 -0.000005365 -0.000066468 0.000010704 0.000017073 0.000002791 -0.000035483 0.000001497 -0.000007961 0.000007069 0.000015765 0.000028873 0.000016524 -0.000009010 -0.000024518 -0.000014207 -0.000005334 0.000011697 0.000000824 -0.000033512 0.000016273 0.000042742 -0.000027026 0.000008280 0.000018991 0.000026829 0.000022950 0.000036094 -0.000006834 0.000015670 -0.000005659 0.000001442 -0.000005782 -0.000016195 -0.000004484 0.000009455 -0.000007938 -0.000021653 0.000008003 0.000021776 -0.000024602 -0.000012847 0.000009875 -0.000011102 0.000018462 -0.000008576 -0.000014195 0.000009783 0.000004743 -0.000009338 0.000001709 -0.000022804 0.000014966 -0.000011881 0.000010108 0.000009342 -0.000012272 -0.000000618 0.000009393 -0.000003044 0.000000132 0.000004511 0.000012447 -0.000012626 -0.000005869 -0.000010460 0.000005248 0.000008803 -0.000001722 0.000006819 0.000004973 0.000009536 0.000003596 0.000006001 0.000013233 0.000013995 0.000000727 -0.000001910 -0.000008411 -0.000010941 -0.000001190 -0.000011400 -0.000001396 -0.000006213 -0.000007133 -0.000000362 -0.000000923 -0.000011110 -0.000012354 0.000005963 -0.000001541 -0.000003088 -0.000000283 0.000007192 0.000006339 -0.000007400 0.000010033 0.000000344 -0.000002950 0.000005141 0.000007473 0.000007413 0.000003118 0.000007754 0.000004692 -0.000005587 0.000003071 0.000000610 0.000008544 -0.000005070 -0.000007929 -0.000000176 458.1560999999998 AuxInfo=1/0/N:25,18,23,17,19,27,15,24,22,13,16,14,20,28,21,26,1,12,11,10,3,4,8,9,5,6,7,2/CRV:1.3,3.3,5.3,8.3,13.3,14.3,15.3,16.3,22.1,24.1,25.1,27.1/rA:50BrSOO1O1OO1OO1NNNCCCCCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s2;s2s13;s3s14;;s17;s14;s4s10s17;s5s11s13;s12s18;s16;s1s19;s23s24;s6s7s22;s11;s8s9s27;s13;s14;s15;s15;s16;s10;s17;s17;s18;s18;s19;s22;s23;s25;s11;s3;s12;s12;s27;s27;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000188518 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H22BrN3O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.1560999999998 0 1 AuxInfo=1/0/N:25,18,23,17,19,27,15,24,22,13,16,14,20,28,21,26,1,12,11,10,3,4,8,9,5,6,7,2/CRV:1.3,3.3,5.3,8.3,13.3,14.3,15.3,16.3,22.1,24.1,25.1,27.1/rA:50BrSOO1O1OO1OO1NNNCCCCCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s2;s2s13;s3s14;;s17;s14;s4s10s17;s5s11s13;s12s18;s16;s1s19;s23s24;s6s7s22;s11;s8s9s27;s13;s14;s15;s15;s16;s10;s17;s17;s18;s18;s19;s22;s23;s25;s11;s3;s12;s12;s27;s27;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19307.inp" -scrdir="/scratch/" chk=000188518-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 000188518 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 79 32 16 16 16 16 16 16 16 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 2 2 2 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 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| 0.000437 0.000094 0.079732 0.024393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.557897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2852.5984943043 333 767 333 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 0 0 458.1560999999998 AuxInfo=1/0/N:25,18,23,17,19,27,15,24,22,13,16,14,20,28,21,26,1,12,11,10,3,4,8,9,5,6,7,2/CRV:1.3,3.3,5.3,8.3,13.3,14.3,15.3,16.3,22.1,24.1,25.1,27.1/rA:50BrSOO1O1OO1OO1NNNCCCCCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s2;s2s13;s3s14;;s17;s14;s4s10s17;s5s11s13;s12s18;s16;s1s19;s23s24;s6s7s22;s11;s8s9s27;s13;s14;s15;s15;s16;s10;s17;s17;s18;s18;s19;s22;s23;s25;s11;s3;s12;s12;s27;s27;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621002 0.000000 6.177022 3.389731 0.000000 8.043459 3.611690 2.692076 0.000000 9.584223 4.118911 6.451508 4.910425 0.000000 7.998078 6.616838 5.574995 5.033707 8.797595 0.000000 9.557164 6.755986 6.106053 4.490828 7.790336 2.317771 0.000000 10.424244 6.040007 7.660717 7.500164 4.841501 12.149257 11.631235 0.000000 11.763691 7.378371 9.568394 9.068769 5.223717 13.508249 12.805088 2.329629 0.000000 8.573399 3.141427 4.326760 2.325960 2.619628 6.494827 5.564198 6.135505 7.272617 0.000000 9.468295 4.238497 6.209375 5.407111 2.314374 9.927787 9.217256 2.609409 3.670378 3.663306 0.000000 6.226435 4.547803 4.881285 4.463218 7.006856 2.716974 3.571710 10.407379 11.557501 5.155467 8.191156 0.000000 8.429940 2.885638 4.178976 2.929303 2.472808 7.553467 6.861926 4.773774 6.155371 1.465039 2.485854 6.114388 0.000000 4.328730 1.918960 2.486327 4.102887 5.951417 6.447170 7.154952 7.006280 8.652386 4.600438 5.679842 4.711517 4.264081 0.000000 7.096554 1.898362 3.198093 3.095084 3.609172 7.405077 7.199456 4.802611 6.471773 2.557151 3.062455 5.828314 1.555763 2.880554 0.000000 4.815566 2.881272 1.456944 3.441281 6.611448 5.260125 6.141588 8.051274 9.800570 4.694775 6.550920 4.082268 4.659516 1.550342 3.512590 0.000000 8.958188 4.492113 4.857409 2.458713 4.618064 4.584406 3.210825 8.581563 9.638255 2.446126 6.088782 3.860738 3.858446 5.556106 4.568150 5.078976 0.000000 8.007986 4.289856 4.998136 3.260687 5.232780 3.761581 2.896741 9.248093 10.239063 3.333022 6.774967 2.478228 4.643934 5.231108 4.991210 4.777010 1.556670 0.000000 2.906208 2.793707 3.827277 5.455476 6.857281 6.886566 7.888421 7.857914 9.318094 5.795270 6.676602 4.899684 5.536773 1.522976 4.192142 2.565130 6.571688 5.935179 0.000000 8.394509 3.499938 3.736529 1.281267 3.960084 5.270255 4.350895 7.300341 8.588411 1.368368 4.939253 4.338768 2.527750 4.534821 3.162810 4.179839 1.526530 2.549477 5.760906 0.000000 9.109718 3.576960 5.622578 4.401134 1.273012 8.749332 7.929131 3.972041 4.881542 2.395615 1.369283 7.048291 1.556431 5.229839 2.601942 5.920908 4.770953 5.467345 6.278046 3.734645 0.000000 7.228034 4.487969 4.382397 3.327891 6.421090 2.417807 2.490978 9.947901 11.171742 4.255231 7.638116 1.474336 5.358818 4.838916 5.325211 4.026858 2.606518 1.548069 5.450823 3.205882 6.427543 0.000000 4.210236 4.238620 2.422870 4.758826 8.112667 5.554675 6.897070 9.209772 11.035834 6.206389 7.936920 4.736876 6.144031 2.530028 4.915450 1.522384 6.388387 5.952034 2.880440 5.604368 7.396481 4.922002 0.000000 1.968140 4.041482 4.214560 6.167729 8.146794 6.792599 8.156017 9.090539 10.625106 6.869505 7.980615 5.106811 6.701749 2.482143 5.347001 2.872082 7.337483 6.588452 1.361728 6.628909 7.562413 5.811218 2.441901 0.000000 2.939643 4.680529 3.670817 5.928014 8.757632 6.268130 7.803303 9.687565 11.416380 7.107873 8.555316 5.162643 6.997190 2.891792 5.667582 2.520482 7.347506 6.707043 2.489436 6.631593 8.088914 5.687045 1.363925 1.472442 0.000000 8.336508 5.968780 5.313700 4.148987 7.621981 1.402668 1.249528 11.245322 12.495286 5.356353 8.908059 2.456161 6.544179 6.178160 6.629324 5.142494 3.259639 2.535543 6.796491 4.146240 7.666139 1.528550 5.808231 6.980291 6.633625 0.000000 10.351744 5.352732 7.626278 6.788831 2.800657 11.151831 10.364983 2.421436 2.456414 4.855111 1.465278 9.271508 3.862143 6.867488 4.443002 7.865329 7.190142 7.814999 7.688746 6.195380 2.462472 8.801084 9.232421 9.029015 9.743427 10.090817 0.000000 10.868186 6.277653 8.347543 7.854009 4.299186 12.357982 11.687232 1.405535 1.243980 6.136971 2.486518 10.482080 4.956817 7.540159 5.259151 8.628499 8.540444 9.171072 8.308341 7.425566 3.770757 10.050099 9.885334 9.613506 10.332064 11.362292 1.518494 0.000000 9.175622 3.806494 4.323092 3.030750 3.158716 7.976974 7.190079 4.714062 6.276247 2.113327 2.745922 6.852390 1.112068 4.889481 2.141909 5.108763 4.283094 5.308910 6.276744 2.893424 2.169889 5.945139 6.524363 7.366297 7.496116 6.976242 4.141093 5.064416 0.000000 4.791801 2.456792 2.604327 4.473075 6.128244 7.352910 7.988059 6.393591 8.210539 4.942235 5.426589 5.775676 4.289269 1.110610 2.756497 2.177546 6.219896 6.106522 2.165153 5.012209 5.223803 5.777466 2.927680 3.017763 3.305275 7.070594 6.621925 7.098215 4.747142 0.000000 7.046222 2.446106 2.282834 2.639588 4.541263 7.018850 6.946458 5.461884 7.325075 2.976000 3.951742 5.776541 2.193171 2.725966 1.099280 2.952519 4.622973 5.105752 4.211111 3.150686 3.522348 5.177325 4.277987 5.168892 5.206336 6.355384 5.382177 6.094003 2.363006 2.494899 0.000000 7.252068 2.474213 3.907474 4.152455 3.856674 8.451394 8.302549 3.891851 5.689980 3.466593 2.650507 6.786959 2.195949 3.266063 1.104375 4.179665 5.628840 6.039428 4.416521 4.227926 2.716026 6.384292 5.435543 5.612791 6.044918 7.714268 3.936206 4.493065 2.595919 2.826492 1.795129 0.000000 4.998130 2.922893 2.123875 3.204139 6.463014 4.295110 5.194622 8.569956 10.158661 4.433557 6.792924 2.970204 4.736727 2.170004 3.854557 1.117285 4.364775 3.835592 2.915182 3.756606 5.967502 2.973416 2.140197 3.212554 2.984015 4.139917 8.073510 8.996036 5.298204 3.071791 3.457061 4.688401 0.000000 9.029789 3.606935 5.281841 3.249522 2.027183 6.892114 5.784063 6.293589 7.104279 1.031576 3.700120 5.395644 2.094646 5.280520 3.290633 5.498834 2.594540 3.374279 6.321134 2.093143 2.333050 4.580855 7.011117 7.447117 7.819530 5.668295 4.647952 6.060533 2.809681 5.687194 3.895437 4.067016 5.133486 0.000000 9.734266 5.000557 5.801617 3.316890 4.187530 5.486847 3.860438 8.517385 9.339893 2.551712 5.947827 4.651004 4.004790 6.319069 4.994738 6.022751 1.105549 2.180878 7.302472 2.171578 4.594861 3.530134 7.388167 8.170425 8.300348 4.109530 6.890033 8.313246 4.436298 6.945582 5.229130 5.974669 5.337017 2.287500 0.000000 9.546117 5.358687 5.081630 2.653202 5.564000 4.225551 2.562629 9.351690 10.503401 3.286477 6.921462 4.205665 4.612079 6.184817 5.298245 5.463662 1.102378 2.188540 7.249768 2.152821 5.644706 2.780291 6.645887 7.885242 7.703738 2.909406 8.071517 9.385113 4.829137 6.818566 5.160758 6.375282 4.752549 3.548406 1.783279 0.000000 7.404285 3.535181 4.972588 3.526208 4.623760 4.513649 3.968786 8.613134 9.509373 3.092529 6.169065 2.551475 4.257736 4.694912 4.497007 4.559496 2.189356 1.106629 5.276129 2.716916 4.899822 2.162881 5.805113 6.064610 6.411946 3.453052 7.130038 8.477769 5.102619 5.594082 4.805001 5.464556 3.675903 3.018868 2.588662 3.093783 0.000000 8.723545 5.263411 6.075927 4.270692 5.793952 3.895284 2.727431 10.093016 10.919981 4.173346 7.560020 2.857237 5.553672 6.253997 6.018905 5.809989 2.182202 1.103747 6.838005 3.482925 6.218028 2.171018 6.907918 7.445162 7.595740 2.649302 8.491081 9.905546 6.215840 7.163648 6.187103 7.045230 4.816377 4.006052 2.412088 2.594648 1.779901 0.000000 3.045781 2.871992 4.724711 6.058994 6.643124 7.602566 8.475547 7.580750 8.831914 5.995262 6.476411 5.359416 5.680173 2.262573 4.406684 3.538430 6.944164 6.265603 1.094009 6.170240 6.156814 5.993280 3.974242 2.155640 3.493348 7.416236 7.318635 7.910081 6.520700 2.759583 4.677388 4.481710 3.775234 6.376725 7.546923 7.737091 5.453570 7.102540 0.000000 6.970409 4.044409 3.325353 2.485706 6.281764 2.772247 3.004580 9.378988 10.790627 3.902563 7.195875 2.180711 4.821238 4.164914 4.644494 3.168767 2.668675 2.172460 4.994389 2.751818 6.072888 1.120118 4.120487 5.353427 5.068955 2.104940 8.464420 9.621573 5.292123 5.000418 4.317642 5.707390 2.236395 4.465167 3.739586 2.773045 2.657138 3.058226 5.669585 0.000000 5.088323 5.099329 2.573557 4.913227 8.768768 5.454745 6.861733 9.828708 11.750558 6.671930 8.573404 5.185833 6.655282 3.481366 5.523339 2.232721 6.668498 6.349107 3.971849 5.916927 8.018025 5.199083 1.095134 3.460110 2.156470 5.836512 9.928674 10.571161 6.888818 3.739925 4.726832 6.084352 2.753785 7.539597 7.720990 6.751335 6.377882 7.285710 5.065765 4.317450 0.000000 3.011189 5.771007 4.549111 6.876022 9.851486 6.737832 8.472425 10.644351 12.405041 8.170030 9.611655 5.892629 8.065566 3.968156 6.726126 3.528747 8.299707 7.618129 3.447439 7.635097 9.173173 6.487073 2.152808 2.222819 1.093936 7.287476 10.794998 11.334105 8.525194 4.281545 6.215843 7.068423 3.948822 8.891674 9.281098 8.585447 7.377754 8.461024 4.360293 5.898622 2.525409 0.000000 9.296540 4.298477 5.862222 5.409478 3.240379 10.086119 9.515507 2.120971 3.813391 4.044127 1.022775 8.451378 2.655723 5.444917 2.863954 6.310598 6.485448 7.194638 6.507371 5.180581 2.101113 7.890362 7.611785 7.758962 8.247590 9.150931 2.135875 2.569694 2.671845 5.006594 3.586375 2.203295 6.712423 4.312838 6.487059 7.243027 6.634954 8.067946 6.389789 7.318153 8.200080 9.268286 0.000000 6.849026 3.302313 1.009620 1.688010 5.842262 5.185355 5.373584 7.554844 9.364775 3.520672 5.846012 4.557500 3.590408 2.974300 2.956411 2.045792 3.927297 4.250565 4.370335 2.793084 5.100915 3.802743 3.235221 4.901670 4.474204 4.710236 7.278341 8.131996 3.712693 3.229619 2.111081 3.857963 2.252382 4.491398 4.865305 4.124373 4.330719 5.327172 5.165635 2.735569 3.364260 5.385167 5.612705 0.000000 5.504201 3.772072 4.650062 4.466492 6.503069 3.688399 4.452170 9.719362 10.831681 4.878766 7.584218 1.024258 5.680783 4.002911 5.259877 3.673483 4.067794 2.728679 4.060107 4.291073 6.514068 2.104676 4.421667 4.404408 4.707240 3.378098 8.616548 9.782541 6.516730 5.097785 5.325815 6.137186 2.634589 5.100673 4.795792 4.628196 2.373549 3.261314 4.412727 2.543869 5.065503 5.523539 7.842404 4.421621 0.000000 6.002458 5.206101 5.073821 5.035703 7.960905 2.319939 3.832205 11.149564 12.395282 6.018841 9.023183 1.023795 6.907720 5.016392 6.487120 4.208207 4.688762 3.396748 5.073451 5.113478 7.925655 2.114233 4.532964 5.004101 4.873723 2.623087 10.145070 11.303594 7.589486 6.068286 6.311352 7.422695 3.143307 6.340899 5.546889 4.874980 3.565759 3.718948 5.642109 2.609033 4.870485 5.448065 9.210528 4.888751 1.714349 0.000000 11.282260 6.089865 8.256164 7.093963 2.810143 11.468618 10.467879 3.164471 2.761261 5.043509 2.129286 9.695226 4.243450 7.695081 5.125168 8.577169 7.258696 8.008668 8.578568 6.392110 2.791725 9.119824 9.997736 9.917560 10.585829 10.322335 1.107198 2.140323 4.407592 7.509163 6.022806 4.770636 8.703977 4.700953 6.811894 8.095475 7.402538 8.593870 8.241185 8.839094 10.647816 11.653001 2.878976 7.798423 9.115243 10.610177 0.000000 9.973920 5.198964 7.871751 7.082501 2.779067 11.100681 10.385935 3.160509 2.767679 5.048341 2.126921 9.027353 4.223660 6.806870 4.685400 7.910805 7.262712 7.689145 7.441990 6.393746 2.764170 8.707382 9.264173 8.801503 9.653984 10.056360 1.107046 2.141503 4.745829 6.675205 5.722869 4.225807 8.040616 4.709288 6.937177 8.229191 6.892218 8.303273 6.940049 8.479429 10.048009 10.706132 2.882714 7.549229 8.309971 9.917486 1.761704 0.000000 8.884590 7.564957 6.346635 5.706333 9.566821 0.995306 2.394188 12.981621 14.347779 7.229467 10.739200 3.665656 8.330487 7.388869 8.259129 6.144102 5.174316 4.489206 7.853882 5.958323 9.541849 3.287269 6.366840 7.711942 7.103487 1.971607 11.970356 13.192154 8.682825 8.261821 7.831509 9.318901 5.224896 7.612555 6.017738 4.644918 5.337621 4.480393 8.588683 3.626445 6.148568 7.497102 10.899156 5.933142 4.657953 3.246972 12.237550 11.951303 0.000000 10.935272 6.867292 8.368482 8.378079 5.822352 13.037039 12.574198 0.994288 2.430290 7.105129 3.603672 11.298719 5.720822 7.691015 5.648512 8.765858 9.549658 10.210063 8.481738 8.242067 4.965879 10.866511 9.840070 9.670944 10.266948 12.167960 3.292416 1.983313 5.606619 6.992101 6.236361 4.675781 9.354614 7.285377 9.503148 10.303050 9.568803 11.068746 8.186469 10.266765 10.445657 11.179399 3.067618 8.334639 10.591439 12.013061 3.956249 3.952599 13.873367 0.000000 C16H22BrN3O7S 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 0 0 0 458.1560999999998 AuxInfo=1/0/N:25,18,23,17,19,27,15,24,22,13,16,14,20,28,21,26,1,12,11,10,3,4,8,9,5,6,7,2/CRV:1.3,3.3,5.3,8.3,13.3,14.3,15.3,16.3,22.1,24.1,25.1,27.1/rA:50BrSOO1O1OO1OO1NNNCCCCCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s2;s2s13;s3s14;;s17;s14;s4s10s17;s5s11s13;s12s18;s16;s1s19;s23s24;s6s7s22;s11;s8s9s27;s13;s14;s15;s15;s16;s10;s17;s17;s18;s18;s19;s22;s23;s25;s11;s3;s12;s12;s27;s27;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1238439 0.0770705 0.0524698 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= 23220 NPrTT= 116559 LenC2= 18848 LenP2D= 55987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 333 RedAO= T EigKep= 1.72D-03 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 302 303 303 303 306 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1722.85130125689 -1722.51510167668 0.336199580212 -1723.23019789865 -0.715096221970 -1723.01191095743 0.218286941227 -1723.43168264186 -0.419771684437 -1723.47783981864 -0.046157176777 -1723.48348401750 -0.005644198859 -1723.48425105671 -0.000767039208 -1723.48434077086 -0.000089714155 -1723.48434939431 -0.000008623446 -1723.48435108941 -0.000001695103 -1723.48435120364 -0.000000114225 -1723.48435123507 -0.000000031431 -1723.48435123901 -0.000000003944 -1723.48435123939 -0.000000000377 -1723.48435123939 -0.000000000005 -1723.48435123941 -0.000000000015 -1723.48435124 17 1.707505033793e+03 -9.746520546321e+03 3.462932666985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 355861 IEndB= 355861 NGot= 402653184 MDV= 402425186 LenX= 402425186 LenY= 402313856 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652347 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 152 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 4.08D+02 5.23D+00. AX will form 152 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.53D+02 3.42D+00. 150 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 4.76D-01 9.95D-02. 150 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 4.01D-04 1.30D-03. 123 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 5.39D-08 1.65D-05. 12 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 3.79D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 1.67D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 740 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.924 17.277 252.226 -9.221 9.718 194.628 481.808 43.480 405.773 -40.070 21.855 402.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11707.500S 2017-10-25T16:13:53.000+02:00 -88.09101 -18.85382 -18.81723 -18.80566 -18.77367 -18.77289 -18.75225 -18.74223 -14.06656 -14.04381 -13.97816 -10.08095 -10.04152 -10.03791 -10.01968 -9.98875 -9.98867 -9.96993 -9.96561 -9.95273 -9.95175 -9.94662 -9.92708 -9.92413 -9.91935 -9.91300 -9.90947 -7.69157 -5.71499 -5.71053 -5.70031 -1.05763 -1.02321 -0.98895 -0.97936 -0.96239 -0.94306 -0.91689 -0.88778 -0.86744 -0.81510 -0.79820 -0.75958 -0.74737 -0.72622 -0.72204 -0.70135 -0.67503 -0.65905 -0.64662 -0.61057 -0.60612 -0.59268 -0.57340 -0.55455 -0.54852 -0.53491 -0.53223 -0.52479 -0.48307 -0.47872 -0.47584 -0.46663 -0.46266 -0.45887 -0.44778 -0.44154 -0.43659 -0.43601 -0.43244 -0.42646 -0.42513 -0.41783 -0.40961 -0.40356 -0.39611 -0.39090 -0.38557 -0.38386 -0.38152 -0.37572 -0.37287 -0.36805 -0.36087 -0.35885 -0.34972 -0.34577 -0.32776 -0.32247 -0.32188 -0.32083 -0.31738 -0.31661 -0.31300 -0.28728 -0.28207 -0.27392 -0.27055 -0.25843 -0.25729 -0.25206 -0.24682 -0.24127 -0.23787 -0.22658 -0.21920 -0.21021 -0.19445 -0.18129 -0.08835 -0.08687 -0.06205 -0.05825 -0.05343 -0.04451 -0.01997 -0.00194 0.00190 0.01780 0.02991 0.04341 0.04604 0.04768 0.05487 0.05954 0.06654 0.07274 0.08156 0.08503 0.09500 0.09886 0.10407 0.11389 0.11933 0.12218 0.12298 0.12480 0.12978 0.13942 0.14086 0.14414 0.15008 0.15221 0.15733 0.16253 0.16361 0.16659 0.17432 0.17810 0.17821 0.18237 0.18994 0.19715 0.20159 0.20506 0.21093 0.21502 0.22383 0.23097 0.23872 0.23898 0.25050 0.25561 0.25760 0.26380 0.26753 0.27593 0.27951 0.28887 0.29791 0.30537 0.30651 0.31089 0.31558 0.31837 0.32647 0.32790 0.33130 0.33636 0.34050 0.34465 0.35600 0.35839 0.35944 0.36291 0.36918 0.37569 0.37912 0.38239 0.38578 0.39579 0.40188 0.40499 0.40910 0.42079 0.42237 0.43160 0.43412 0.44049 0.44391 0.44976 0.45834 0.46090 0.46904 0.47027 0.47361 0.48021 0.48312 0.48433 0.48925 0.49440 0.51055 0.52049 0.52487 0.53001 0.53678 0.54596 0.55991 0.56453 0.57779 0.58075 0.59087 0.60369 0.61587 0.61971 0.62942 0.64591 0.65068 0.65524 0.66114 0.66761 0.68108 0.69333 0.70348 0.71442 0.73314 0.73465 0.74602 0.75685 0.75913 0.77608 0.78336 0.79612 0.80063 0.80471 0.80915 0.81461 0.83857 0.84870 0.86048 0.87515 0.88480 0.89439 0.89737 0.90748 0.91020 0.91871 0.92970 0.93095 0.94238 0.96034 0.96712 0.97658 0.98749 0.99965 1.02221 1.03909 1.04058 1.04808 1.06159 1.07310 1.07931 1.10476 1.12196 1.13052 1.13779 1.15277 1.16218 1.16955 1.19464 1.20612 1.23145 1.24924 1.26146 1.28212 1.30986 1.31892 1.34330 1.37398 1.40318 1.42112 1.45287 1.46074 1.53563 1.55460 1.58908 1.63398 1.65309 1.70587 1.72922 1.77597 5.16262 5.18847 5.30409 7.31530 7.48815 22.31889 22.34375 22.37387 22.40533 22.42359 22.50586 22.53724 22.55723 22.56456 22.57456 22.60295 22.62844 22.65374 22.66314 22.67224 22.72929 31.46332 31.48503 31.49576 41.40309 41.44699 41.48787 41.51940 41.53260 41.55948 41.56893 191.69944 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 48 49 50 Br S O O O O O O O N N N 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 0.002286 0.155376 -0.485701 -0.343840 -0.280392 -0.433078 -0.232091 -0.454592 -0.203777 -0.381176 -0.381181 -0.640757 -0.165303 -0.486648 -0.681175 -0.106352 -0.569670 -0.406845 -0.174821 0.295569 0.211374 -0.109227 -0.181382 -0.186039 -0.182550 0.195484 -0.385261 0.184816 0.277453 0.291186 0.326615 0.251230 0.225532 0.364676 0.220579 0.278875 0.220452 0.247708 0.269014 0.251960 0.261962 0.249896 0.363188 0.383235 0.279028 0.306634 0.284652 0.288633 0.382775 0.401670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S O O O O O O O N N N C C C C C C C C C C C C C C C C 0.002286 0.155376 -0.102466 -0.343840 -0.280392 -0.050303 -0.232091 -0.052922 -0.203777 -0.016501 -0.017993 -0.055095 0.112150 -0.195462 -0.103330 0.119180 -0.070216 0.061315 0.094193 0.295569 0.211374 0.142733 0.080580 -0.186039 0.067346 0.195484 0.188024 0.184816 0.00000 1.35551678e+00 -6.35786499e-01 9.29998976e-01 3.08923617e+02 1.72766025e+01 2.52225641e+02 -9.22134644e+00 9.71765532e+00 1.94628330e+02 -8.2173 -4.0455 0.0005 0.0010 0.0010 3.8738 6.9066 11.6132 20.2482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2329 10.3090 20.2070 27.9411 29.5747 37.3357 43.1139 47.6171 48.1283 60.7597 74.0913 79.1331 88.0922 99.4676 113.0265 135.6421 149.3210 161.2314 169.2528 183.1848 199.9524 225.2377 236.9993 260.5736 264.1056 270.8134 274.9565 293.0405 298.2291 305.6083 319.2362 328.4160 339.9342 379.5795 414.9701 447.2568 459.0873 476.1536 489.6031 500.4936 525.2306 529.8703 534.3509 544.6661 575.4239 579.2483 584.3820 587.9378 617.0762 627.4849 646.3971 652.8959 669.5408 692.6614 707.8872 714.7256 729.2751 748.3289 753.9852 771.2278 777.7509 802.1394 808.2954 868.0085 873.1693 876.3959 899.7931 926.0847 945.9868 965.2576 965.4810 979.3531 994.6991 1010.0142 1013.4147 1016.6555 1032.9978 1037.4025 1058.8608 1078.2326 1095.8959 1114.6853 1117.5283 1136.9051 1159.2269 1162.9395 1176.3867 1178.8185 1188.4748 1200.1886 1215.4795 1231.3610 1232.0008 1237.2511 1244.0329 1264.6803 1269.6221 1270.4030 1297.3047 1299.6799 1306.6567 1312.2716 1318.5838 1325.0480 1340.7636 1357.9214 1361.7635 1385.9357 1423.4058 1450.3449 1453.4708 1458.0948 1475.0331 1494.6396 1507.8284 1585.7869 1596.6476 1620.6504 1624.4857 1627.5114 1665.2000 1692.0315 2852.7135 2885.7091 2949.8084 2969.3934 2998.4343 3002.6599 3014.1843 3019.8260 3039.0719 3074.8093 3092.5956 3107.9965 3148.9909 3162.2100 3175.0441 3197.9093 3405.6592 3467.3927 3518.4930 3535.8482 3538.6911 3602.3721 6.4741 10.6968 6.5784 5.4164 7.5353 6.1624 7.1958 7.5972 6.5443 7.6999 7.4606 5.1473 7.2860 7.2996 6.0168 8.1167 5.3239 7.1263 3.2342 5.5799 6.4859 6.5322 6.1303 5.2205 3.9246 7.7024 3.1612 2.5325 2.5879 4.2134 2.0989 4.4362 3.9335 3.5238 3.8327 2.8897 3.3132 3.1031 2.7152 3.0346 4.4370 5.0704 4.0029 4.2487 4.0870 5.4529 1.6436 3.7842 1.2227 1.3344 3.5587 1.4608 3.3797 3.5374 3.4191 2.9468 1.7235 1.1926 1.4895 2.7766 3.6124 1.4552 3.7976 2.4845 2.9093 2.4703 4.2144 3.3109 3.3600 1.8536 1.5841 2.0381 3.1332 2.4004 2.6096 2.7084 4.2003 2.8795 2.7708 2.1227 3.0745 2.1789 1.8414 2.5795 1.2538 1.2279 1.1867 1.1766 1.4826 1.4837 1.0856 1.3760 1.5465 1.2454 1.3153 1.5681 1.4873 1.5742 1.2896 1.5979 1.7365 1.4100 1.2810 1.5218 1.7132 1.5909 1.5203 1.7970 1.3064 1.0872 1.0929 1.0826 1.1445 2.2986 2.0937 7.6355 9.7628 5.7530 7.1354 1.0966 9.0438 9.3900 1.0778 1.0801 1.0817 1.0830 1.0602 1.0627 1.0639 1.0615 1.0999 1.1007 1.0997 1.1027 1.0863 1.0932 1.1005 1.0717 1.0775 1.0449 1.0641 1.0651 1.0778 1.0990 0.0001 0.0007 0.0016 0.0025 0.0039 0.0051 0.0079 0.0101 0.0089 0.0167 0.0241 0.0190 0.0333 0.0426 0.0453 0.0880 0.0699 0.1091 0.0546 0.1103 0.1528 0.1952 0.2029 0.2088 0.1613 0.3328 0.1408 0.1281 0.1356 0.2319 0.1260 0.2819 0.2678 0.2991 0.3889 0.3406 0.4114 0.4145 0.3835 0.4479 0.7212 0.8387 0.6734 0.7426 0.7973 1.0780 0.3307 0.7707 0.2743 0.3096 0.8761 0.3669 0.8927 0.9999 1.0095 0.8869 0.5401 0.3935 0.4989 0.9730 1.2874 0.5517 1.4618 1.1029 1.3069 1.1179 2.0103 1.6730 1.7716 1.0175 0.8700 1.1517 1.8265 1.4427 1.5791 1.6493 2.6408 1.8258 1.8304 1.4540 2.1755 1.5951 1.3549 1.9644 0.9927 0.9784 0.9676 0.9633 1.2339 1.2592 0.9449 1.2292 1.3830 1.1233 1.1993 1.4777 1.4125 1.4969 1.2788 1.5902 1.7468 1.4306 1.3122 1.5742 1.8145 1.7283 1.6610 2.0337 1.5595 1.3474 1.3603 1.3562 1.4671 3.0254 2.8045 11.3130 14.6637 8.9027 11.0943 1.7113 14.7752 15.8392 5.1676 5.2991 5.5453 5.6263 5.6163 5.6453 5.6952 5.7037 5.9855 6.1314 6.1967 6.2756 6.3464 6.4406 6.5362 6.4573 7.3630 7.4018 7.7613 7.8455 7.9521 8.4026 0.4155 0.0925 0.3384 0.3885 0.0518 1.2458 3.7730 3.0156 0.4774 0.6474 1.1311 2.2696 0.5048 0.2360 3.2124 5.7112 3.1150 18.7065 2.7688 22.0906 1.2696 0.1866 3.5279 11.6239 0.9446 9.5150 5.0974 10.0404 18.2870 1.7562 6.6548 6.5691 11.5948 6.0634 24.1387 12.9394 22.1608 27.6004 71.3992 21.9349 14.6709 7.8234 8.4655 39.3694 24.1541 7.2463 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