Gaussian 09 GINC-KIMIK2069 CBGUSER 000226372 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.6391999999998 0 1 AuxInfo=1/0/N:10,11,21,15,12,22,19,16,7,20,8,18,23,9,17,13,14,1,6,4,3,5,2/E:(1,2)/CRV:6.3,7.3,10.3,12.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:47ClOOO1O1NCCCCCCC3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;;s4s6s12;s3s5s9;s12;s2s15;s2;s17;s17;s18;s18;s19;s1s20s22;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s15;s15;s16;s16;s3;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17637.inp" -scrdir="/scratch/" chk=000226372.chk nprocshared=4 mem=3800MB #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 000226372 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 16 17 14 41 13 14 9 13 34 8 9 24 25 10 11 26 14 27 28 29 30 31 32 33 13 15 35 36 16 37 38 39 40 18 19 20 21 22 42 23 43 44 45 46 23 47 1.7211 1.4217 1.3705 1.3544 0.9809 1.2279 1.2264 1.4399 1.3898 1.0154 1.5456 1.5361 1.0981 1.099 1.527 1.5335 1.0958 1.5205 1.0989 1.0949 1.095 1.0951 1.0949 1.0962 1.0921 1.5195 1.5255 1.0962 1.0963 1.524 1.0973 1.0965 1.096 1.0966 1.3949 1.3951 1.3948 1.493 1.395 1.0866 1.3949 1.0877 1.0947 1.0948 1.0953 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 14 9 9 13 8 8 8 9 9 24 7 7 7 10 10 11 6 6 6 7 7 14 8 8 8 28 28 29 8 8 8 31 31 32 13 13 13 15 15 35 4 4 6 3 3 5 12 12 12 16 16 37 2 2 2 15 15 39 2 2 18 17 17 20 17 17 22 18 18 23 18 18 18 44 44 45 19 19 23 1 1 20 2 3 6 6 6 7 7 7 7 7 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 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 21 21 21 22 22 22 23 23 23 17 41 13 34 34 9 24 25 24 25 25 10 11 26 11 26 26 7 14 27 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 35 36 35 36 36 6 12 12 5 9 9 16 37 38 37 38 38 15 39 40 39 40 40 18 19 19 20 21 21 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 20 22 22 116.7998 111.9521 122.8812 117.6174 119.4804 117.6889 109.0434 106.769 109.479 107.5176 105.6516 113.8488 109.2252 108.9502 109.402 107.1209 108.1314 112.2646 113.1604 106.4188 112.9372 107.3726 103.934 111.1638 110.4982 111.1469 107.8214 108.0971 107.9809 111.7549 110.4856 111.5789 107.5539 109.1891 106.04 113.6933 108.0742 108.0456 109.9394 109.7229 107.1372 124.9158 123.3112 111.7614 122.2621 114.531 123.154 112.7034 109.1717 111.2759 108.9894 109.1833 105.225 108.744 108.8631 110.4788 109.9896 110.2722 108.4772 120.7265 119.2569 120.0165 119.9964 120.6895 119.314 119.9718 120.8477 119.1784 120.005 120.0881 119.9069 110.0999 110.8175 111.8018 109.002 108.0196 106.9851 120.0132 119.1835 120.8032 120.0332 119.9697 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 41 41 13 13 13 34 34 34 9 9 34 34 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 7 11 11 11 26 26 26 7 7 7 10 10 10 26 26 26 6 6 7 7 27 27 15 15 35 35 36 36 13 13 13 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 2 2 19 19 2 2 18 18 17 17 21 21 17 17 17 20 20 20 17 17 42 42 18 18 43 43 19 19 47 47 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 16 16 16 17 17 14 14 9 9 9 9 9 9 13 13 13 13 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 39 40 18 19 5 9 7 14 27 7 14 27 4 12 4 12 10 11 26 10 11 26 10 11 26 6 14 27 6 14 27 6 14 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 5 3 5 3 5 4 6 4 6 4 6 16 37 38 16 37 38 16 37 38 2 39 40 2 39 40 2 39 40 20 21 20 21 22 42 22 42 23 43 23 43 44 45 46 44 45 46 23 47 23 47 1 22 1 22 1 20 1 20 150.596 -89.5746 29.4448 -119.9659 59.9956 1.1087 178.5396 86.7379 -143.9776 -30.4556 -94.9426 34.3419 147.8639 -0.0037 178.7859 -178.2932 0.4964 -177.3962 60.0004 -57.9173 57.1867 -65.4168 176.6656 -56.5225 -179.1259 62.9564 48.4999 -80.9004 165.1225 173.7021 44.3018 -69.6753 -71.9846 158.6151 44.638 179.27 59.5934 -60.2726 -58.2236 -177.9003 62.2338 58.7592 -60.9175 179.2166 51.4905 171.2091 -71.0838 -73.7357 45.9828 163.69 169.9209 -70.3605 47.3466 -4.1719 173.2332 124.7682 -57.8267 -119.189 58.2161 -121.1838 60.0037 1.1574 -177.6551 116.7721 -62.0404 60.6455 -178.0961 -62.3901 -60.6604 60.598 176.304 -178.2439 -56.9855 58.7206 -179.1248 61.7485 -57.847 59.5132 -59.6135 -179.209 -54.9291 -174.0558 66.3487 179.9854 -0.0823 0.0242 179.9565 -179.9948 0.523 -0.033 -179.5152 0.0021 179.9596 -179.9311 0.0264 -71.5049 49.1636 168.4181 108.4278 -130.9036 -11.6492 0.0155 -179.8839 179.5064 -0.393 -179.9806 -0.0196 0.0619 -179.9772 179.9717 0.0108 -0.1305 179.9086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 15779 LenP2D= 48921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.06D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00113 0.00207 0.00316 0.00337 0.00418 0.00448 0.00496 0.00541 0.00658 0.00805 0.01340 0.01561 0.01659 0.02092 0.02153 0.02155 0.02156 0.02161 0.02166 0.02181 0.02301 0.02338 0.02576 0.03393 0.03463 0.03578 0.03894 0.04172 0.04333 0.04526 0.04619 0.04941 0.05070 0.05225 0.05405 0.05492 0.05559 0.05585 0.05619 0.05681 0.05842 0.06034 0.06812 0.07181 0.07315 0.08639 0.08963 0.09360 0.11172 0.12240 0.12595 0.12813 0.13824 0.14736 0.15680 0.15959 0.15989 0.15992 0.16000 0.16005 0.16016 0.16022 0.16036 0.16104 0.16106 0.16266 0.16357 0.17268 0.17825 0.19151 0.20125 0.20207 0.20665 0.22227 0.22530 0.22885 0.23999 0.24389 0.24771 0.25017 0.25037 0.25797 0.26244 0.26383 0.27293 0.28619 0.29037 0.29540 0.29920 0.30074 0.30679 0.31366 0.31788 0.32253 0.33241 0.33417 0.33803 0.33847 0.33922 0.33986 0.34045 0.34127 0.34140 0.34167 0.34188 0.34206 0.34231 0.34254 0.34266 0.34286 0.34422 0.34492 0.34621 0.34929 0.35018 0.35168 0.35358 0.36736 0.37290 0.39964 0.42338 0.42671 0.42909 0.45188 0.46398 0.46588 0.47206 0.48445 0.48893 0.51349 0.51714 0.54975 0.88374 0.92681 RFO step: Lambda=-1.26220593D-08. 1 2 0.00051954 0.00000022 0.00000009 0.00000000 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 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 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 3.45781 2.79280 2.65329 2.66320 1.87992 2.40837 2.35514 2.77855 2.61012 1.93047 2.92737 2.95860 2.09285 2.08830 2.92617 2.92555 2.09829 2.87946 2.09808 2.08944 2.08956 2.09209 2.09125 2.08964 2.08890 2.89283 2.93326 2.09354 2.09030 2.89665 2.09043 2.09036 2.09808 2.08684 2.69880 2.67508 2.66883 2.86141 2.67319 2.06598 2.66460 2.06812 2.08915 2.08906 2.08437 2.65166 2.06658 2.05510 1.90933 2.10949 2.05611 2.11188 2.03577 1.92026 1.89936 1.87403 1.85028 1.87736 1.90242 1.97927 1.88170 1.92648 1.88170 1.88931 1.98722 1.95140 1.87432 1.95195 1.83685 1.85117 1.93686 1.94442 1.93341 1.88449 1.88001 1.88221 1.93402 1.92703 1.96102 1.88143 1.88521 1.87215 1.97538 1.87446 1.93348 1.90310 1.90439 1.86969 2.12069 2.13888 2.02361 2.12847 1.96927 2.18543 1.97741 1.89525 1.92639 1.88770 1.90601 1.86746 1.84594 1.91086 1.93104 1.93492 1.94456 1.89631 2.00682 2.16378 2.11258 2.06319 2.09689 2.12310 2.09481 2.11462 2.07375 2.09822 2.08831 2.09666 1.93721 1.93694 1.93970 1.85472 1.89623 1.89638 2.07222 2.10250 2.10846 2.07491 2.08293 2.12534 3.13506 -1.06247 1.02704 3.12368 -0.01568 -0.00538 3.13066 1.33678 -2.71315 -0.68939 -1.91829 0.31498 2.33873 -0.03780 3.10312 -3.06228 0.07864 -3.00862 1.12099 -0.97051 1.13526 -1.01832 -3.10982 -0.91757 -3.07115 1.12053 0.85933 -1.37365 2.90729 3.02249 0.78951 -1.21273 -1.25781 2.79240 0.79016 3.09159 0.99114 -1.10410 -1.00689 -3.10734 1.08060 1.05349 -1.04697 3.14097 0.98515 3.06842 -1.12557 -1.15518 0.92809 3.01728 3.07231 -1.12761 0.96158 -0.04476 3.09107 2.20720 -0.94016 -2.08256 1.05327 -1.00508 2.13719 1.09634 -2.04457 3.13275 -0.00817 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0.00021 0.00074 0.00077 0.00074 0.00077 0.00067 0.00071 0.00004 0.00006 0.00003 0.00006 0.00008 0.00005 0.00010 0.00012 0.00009 -0.00005 -0.00007 -0.00008 -0.00009 -0.00010 -0.00012 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00022 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 0.00001 -0.00001 0.00005 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00007 -0.00001 0.00004 0.00008 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00008 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00003 0.00000 -0.00008 -0.00005 0.00001 0.00001 0.00008 0.00003 -0.00001 -0.00008 0.00001 0.00004 0.00003 0.00001 0.00003 -0.00003 0.00005 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00010 -0.00004 -0.00001 -0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00007 0.00000 0.00005 -0.00002 -0.00005 -0.00005 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00012 0.00012 0.00003 -0.00005 -0.00052 -0.00058 -0.00060 -0.00070 -0.00076 -0.00077 0.00000 -0.00014 0.00018 0.00004 -0.00037 -0.00036 -0.00033 -0.00028 -0.00027 -0.00024 -0.00030 -0.00029 -0.00026 -0.00040 -0.00035 -0.00031 -0.00052 -0.00047 -0.00043 -0.00043 -0.00038 -0.00035 0.00028 0.00028 0.00027 0.00019 0.00020 0.00019 0.00025 0.00025 0.00025 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00003 -0.00003 0.00061 0.00052 0.00059 0.00050 0.00058 0.00049 0.00048 0.00062 0.00048 0.00062 0.00038 0.00052 0.00005 0.00007 0.00004 0.00007 0.00009 0.00005 0.00013 0.00015 0.00011 0.00006 0.00006 0.00004 0.00003 0.00003 0.00001 0.00013 0.00013 0.00011 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00008 -0.00002 -0.00007 0.00001 0.00004 0.00001 0.00004 -0.00028 -0.00028 -0.00027 -0.00028 -0.00028 -0.00027 0.00002 0.00002 0.00007 0.00007 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 3.45788 2.79280 2.65333 2.66328 1.87992 2.40832 2.35512 2.77854 2.61015 1.93046 2.92740 2.95859 2.09284 2.08829 2.92616 2.92555 2.09828 2.87942 2.09811 2.08943 2.08955 2.09208 2.09126 2.08964 2.08892 2.89285 2.93318 2.09357 2.09030 2.89666 2.09044 2.09036 2.09808 2.08684 2.69877 2.67510 2.66885 2.86142 2.67318 2.06598 2.66458 2.06812 2.08915 2.08906 2.08437 2.65167 2.06657 2.05511 1.90928 2.10944 2.05614 2.11188 2.03569 1.92020 1.89938 1.87404 1.85036 1.87739 1.90242 1.97919 1.88171 1.92651 1.88173 1.88932 1.98725 1.95137 1.87437 1.95190 1.83687 1.85115 1.93685 1.94441 1.93340 1.88449 1.88002 1.88223 1.93400 1.92707 1.96100 1.88144 1.88520 1.87213 1.97548 1.87442 1.93346 1.90307 1.90441 1.86964 2.12069 2.13888 2.02362 2.12845 1.96922 2.18550 1.97748 1.89525 1.92643 1.88768 1.90595 1.86741 1.84590 1.91088 1.93105 1.93492 1.94456 1.89632 2.00683 2.16375 2.11260 2.06318 2.09692 2.12309 2.09481 2.11458 2.07378 2.09820 2.08831 2.09667 1.93720 1.93694 1.93970 1.85473 1.89623 1.89639 2.07220 2.10253 2.10845 2.07489 2.08292 2.12537 3.13505 -1.06250 1.02704 3.12380 -0.01556 -0.00535 3.13060 1.33625 -2.71373 -0.68998 -1.91898 0.31422 2.33796 -0.03780 3.10298 -3.06211 0.07868 -3.00898 1.12063 -0.97084 1.13498 -1.01859 -3.11006 -0.91787 -3.07144 1.12027 0.85893 -1.37400 2.90697 3.02198 0.78905 -1.21316 -1.25824 2.79202 0.78981 3.09187 0.99142 -1.10383 -1.00669 -3.10714 1.08079 1.05374 -1.04671 3.14122 0.98511 3.06842 -1.12558 -1.15518 0.92812 3.01731 3.07224 -1.12764 0.96155 -0.04415 3.09159 2.20779 -0.93966 -2.08198 1.05376 -1.00460 2.13782 1.09682 -2.04395 3.13313 -0.00764 1.15647 -3.02906 -0.98714 -0.92856 1.16909 -3.07218 -2.96525 -0.86760 1.17431 3.02239 0.95266 -1.16160 0.92044 -1.14929 3.01963 -1.10589 3.10756 0.99331 -3.13628 0.00392 0.00315 -3.13984 3.13625 -0.01034 -0.00298 3.13362 -0.00064 3.14070 -3.14081 0.00052 -1.02999 1.02838 3.14079 2.11016 -2.11466 -0.00224 0.00023 3.14057 -3.13648 0.00385 3.13926 -0.00211 -0.00207 3.13975 -3.13906 0.00231 0.00379 -3.13802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002115 0.000519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.195565e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 16 17 14 41 13 14 9 13 34 8 9 24 25 10 11 26 14 27 28 29 30 31 32 33 13 15 35 36 16 37 38 39 40 18 19 20 21 22 42 23 43 44 45 46 23 47 1.8298 1.4779 1.4041 1.4093 0.9948 1.2745 1.2463 1.4703 1.3812 1.0216 1.5491 1.5656 1.1075 1.1051 1.5485 1.5481 1.1104 1.5237 1.1103 1.1057 1.1057 1.1071 1.1066 1.1058 1.1054 1.5308 1.5522 1.1079 1.1061 1.5328 1.1062 1.1062 1.1103 1.1043 1.4281 1.4156 1.4123 1.5142 1.4146 1.0933 1.41 1.0944 1.1055 1.1055 1.103 1.4032 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 14 9 9 13 8 8 8 9 9 24 7 7 7 10 10 11 6 6 6 7 7 14 8 8 8 28 28 29 8 8 8 31 31 32 13 13 13 15 15 35 4 4 6 3 3 5 12 12 12 16 16 37 2 2 2 15 15 39 2 2 18 17 17 20 17 17 22 18 18 23 18 18 18 44 44 45 19 19 23 1 1 20 2 3 6 6 6 7 7 7 7 7 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 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 21 21 21 22 22 22 23 23 23 17 41 13 34 34 9 24 25 24 25 25 10 11 26 11 26 26 7 14 27 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 35 36 35 36 36 6 12 12 5 9 9 16 37 38 37 38 38 15 39 40 39 40 40 18 19 19 20 21 21 22 42 42 23 43 43 44 45 46 45 46 46 23 47 47 20 22 22 117.7488 109.3966 120.8646 117.8065 121.0019 116.6408 110.0226 108.8256 107.374 106.0132 107.5647 109.0007 113.4039 107.8135 110.379 107.8134 108.2496 113.8592 111.8068 107.3907 111.8384 105.2438 106.064 110.9739 111.4069 110.7762 107.9732 107.7167 107.8428 110.8111 110.4106 112.3579 107.7981 108.0147 107.266 113.1812 107.3988 110.7801 109.0397 109.1132 107.1256 121.5067 122.5489 115.9444 121.9524 112.8306 125.2161 113.2973 108.5899 110.3738 108.1574 109.2062 106.9975 105.7649 109.4843 110.6405 110.8626 111.415 108.6504 114.9822 123.9757 121.042 118.2121 120.143 121.6449 120.0239 121.1587 118.8169 120.219 119.6511 120.1299 110.9942 110.9786 111.1368 106.2677 108.646 108.6546 118.7296 120.4645 120.8059 118.8837 119.3432 121.7731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 41 41 13 13 13 34 34 34 9 9 34 34 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 7 11 11 11 26 26 26 7 7 7 10 10 10 26 26 26 6 6 7 7 27 27 15 15 35 35 36 36 13 13 13 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 2 2 19 19 2 2 18 18 17 17 21 21 17 17 17 20 20 20 17 17 42 42 18 18 43 43 19 19 47 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 16 16 16 17 17 14 14 9 9 9 9 9 9 13 13 13 13 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 39 40 18 19 5 9 7 14 27 7 14 27 4 12 4 12 10 11 26 10 11 26 10 11 26 6 14 27 6 14 27 6 14 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 5 3 5 3 5 4 6 4 6 4 6 16 37 38 16 37 38 16 37 38 2 39 40 2 39 40 2 39 40 20 21 20 21 22 42 22 42 23 43 23 43 44 45 46 44 45 46 23 47 23 47 1 22 1 22 1 20 1 179.6259 -60.8749 58.845 178.9737 -0.8986 -0.3085 179.3735 76.5916 -155.4518 -39.4991 -109.9098 18.0468 133.9996 -2.1657 177.7959 -175.4558 4.5058 -172.3809 64.228 -55.6061 65.0458 -58.3452 -178.1793 -52.5731 -175.9641 64.2018 49.2359 -78.7045 166.5754 173.1762 45.2358 -69.4843 -72.0669 159.9927 45.2726 177.1353 56.7881 -63.2605 -57.6904 -178.0375 61.9138 60.3603 -59.9868 179.9646 56.4448 175.8076 -64.4907 -66.1871 53.1757 172.8775 176.0302 -64.6071 55.0947 -2.5644 177.1053 126.463 -53.8672 -119.322 60.3478 -57.5867 122.4522 62.8159 -117.1452 179.4933 -0.4679 66.2579 -173.5565 -56.5616 -53.2066 66.9789 -176.0261 -169.9038 -49.7183 67.2767 173.1668 54.5796 -66.5572 52.7356 -65.8516 173.0115 -63.3702 178.0426 56.9058 -179.6961 0.2239 0.1804 -179.8997 179.6956 -0.5878 -0.1693 179.5473 -0.0374 179.9465 -179.9561 0.0278 -58.9983 58.9377 179.9698 120.9188 -121.1451 -0.113 0.0122 179.9398 -179.711 0.2166 179.8661 -0.1196 -0.1177 179.8966 -179.8535 0.1321 0.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.6391999999998 AuxInfo=1/0/N:10,11,21,15,12,22,19,16,7,20,8,18,23,9,17,13,14,1,6,4,3,5,2/E:(1,2)/CRV:6.3,7.3,10.3,12.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:47ClOOO1O1NCCCCCCC3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;;s4s6s12;s3s5s9;s12;s2s15;s2;s17;s17;s18;s18;s19;s1s20s22;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s15;s15;s16;s16;s3;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.881181 0.000000 10.458396 6.648322 0.000000 8.927127 5.036349 4.718579 0.000000 10.522974 7.799270 2.260908 5.105930 0.000000 8.750327 4.617465 2.652333 2.322253 3.620774 0.000000 7.670004 5.418544 3.563346 3.507629 3.048198 2.471619 0.000000 6.617398 4.611247 3.992590 4.403107 3.971583 3.011815 1.545631 0.000000 8.908845 5.649844 2.419966 2.881443 2.419777 1.439906 1.536078 2.637225 0.000000 5.496928 5.058278 5.453555 5.427067 5.094319 4.438708 2.574766 1.527037 3.983998 0.000000 7.516972 5.382810 3.431428 5.433843 3.615914 3.522916 2.510315 1.533534 3.101451 2.497881 0.000000 8.997795 3.766287 4.616860 2.422001 5.962875 2.409593 4.575766 4.806845 3.787510 6.012218 5.477283 0.000000 8.777552 4.355781 3.914219 1.227940 4.775927 1.389769 3.301909 3.906891 2.485481 5.131420 4.725788 1.519493 0.000000 9.955149 6.718481 1.354411 4.230144 1.226375 2.471291 2.547894 3.366330 1.520460 4.719540 3.114457 4.795018 3.708519 0.000000 7.978839 2.395058 5.036835 3.516751 6.497386 2.970713 4.762298 4.491761 4.332449 5.549934 5.100786 1.525517 2.549314 5.302144 0.000000 6.638648 1.421656 5.949126 3.669872 7.028139 3.608770 4.692861 4.278945 4.720555 4.966547 5.222917 2.538624 3.068676 5.926145 1.524048 0.000000 4.510775 1.370493 7.288681 5.646665 8.136351 5.290801 5.478582 4.503279 6.063414 4.520419 5.395987 4.856010 5.132104 7.174066 3.612867 2.378297 0.000000 4.000372 2.403692 7.286890 6.449089 8.048074 5.680812 5.498518 4.231004 6.259279 4.016344 4.876691 5.720067 5.844099 7.180872 4.435422 3.462593 1.394949 0.000000 4.000164 2.386060 8.254746 5.878634 8.887838 6.027468 6.025126 5.246415 6.717184 5.035875 6.365326 5.457339 5.639107 7.980920 4.436244 2.966603 1.395066 2.416425 0.000000 2.703843 3.673052 8.251806 7.346760 8.725914 6.700137 6.061648 4.771863 7.067675 4.093331 5.463501 6.932657 6.887174 7.993432 5.737724 4.633340 2.415928 1.394775 2.790142 0.000000 5.191742 2.859158 6.598784 6.730097 7.586972 5.465825 5.473561 4.070525 6.061236 4.151623 4.241515 5.714933 5.904693 6.706472 4.372974 3.890608 2.510154 1.493005 3.789393 2.492697 0.000000 2.703104 3.661571 9.117862 6.851730 9.506051 6.996607 6.543171 5.691569 7.476351 5.097406 6.825249 6.717733 6.714320 8.719315 5.738498 4.275562 2.415920 2.789792 1.394994 2.416055 4.282728 0.000000 1.721065 4.160129 9.116656 7.527006 9.430887 7.296225 6.560166 5.478931 7.636332 4.656499 6.422798 7.366720 7.273257 8.725179 6.289025 4.961320 2.789711 2.415958 2.416365 1.394863 3.777534 1.394998 0.000000 8.107752 6.449076 3.888953 4.352721 2.704866 3.403218 1.098148 2.168531 2.165746 2.795376 2.779653 5.613434 4.277086 2.679870 5.850954 5.774090 6.402654 6.292460 6.902117 6.696700 6.238514 7.272610 7.176099 0.000000 7.282425 5.251654 4.457521 3.037347 3.929067 2.798228 1.099006 2.139384 2.140938 2.754558 3.443391 4.484905 3.159210 3.441049 4.739874 4.412683 5.227513 5.439036 5.533180 5.927277 5.703098 6.013921 6.198975 1.750697 0.000000 6.309010 3.533093 4.176671 4.027879 4.641784 2.696286 2.165587 1.095790 2.875110 2.125513 2.144382 4.022193 3.385224 3.799624 3.499959 3.231934 3.553506 3.449842 4.399395 4.231325 3.337970 5.035609 4.963225 3.066977 2.472190 0.000000 9.493341 6.308229 3.073736 2.529477 2.658744 2.043370 2.138943 3.523675 1.098882 4.700258 4.132478 4.027571 2.574369 2.079426 4.869134 5.217395 6.732840 7.067054 7.222512 7.835455 7.011016 7.976124 8.260474 2.528248 2.334958 3.768372 0.000000 4.896946 4.867677 5.985676 6.192177 5.876727 5.063554 3.523645 2.176665 4.804078 1.094885 2.737283 6.431595 5.764474 5.442316 5.721306 5.085856 4.185123 3.381561 4.815940 3.321612 3.422413 4.773858 4.087946 3.803267 3.755587 2.463686 5.622174 0.000000 4.973099 4.886974 6.080508 5.142536 5.677572 4.636092 2.830367 2.168375 4.267485 1.094972 3.459069 5.943576 5.045870 5.265831 5.532291 4.709666 4.228213 3.955223 4.452996 3.919584 4.465435 4.421346 4.161355 3.143133 2.561800 2.468003 4.804469 1.769623 0.000000 6.069508 6.150711 5.696078 6.051138 4.932428 5.050239 2.845535 2.176611 4.307516 1.095094 2.769703 6.862355 5.842908 4.825960 6.524030 6.012893 5.599793 5.031041 6.057747 4.960436 5.094508 5.999151 5.472356 2.622946 3.124504 3.052452 4.937836 1.772821 1.771587 0.000000 8.150274 6.443033 3.522573 5.946719 3.118077 4.103287 2.703724 2.189820 3.321846 2.876503 1.094940 6.277662 5.361298 3.003064 6.067806 6.209677 6.405725 5.854578 7.296527 6.302949 5.254497 7.660889 7.206631 2.527613 3.713560 3.066614 4.226866 3.256251 3.866442 2.716890 0.000000 7.060111 5.343997 4.312021 6.284540 4.641859 4.393033 3.468836 2.174890 4.150898 2.636573 1.096235 6.085510 5.520562 4.165506 5.453572 5.473650 5.218184 4.446028 6.267606 4.935457 3.639964 6.623627 6.034265 3.730186 4.281348 2.553350 5.193967 2.418148 3.664842 2.952479 1.767671 0.000000 8.245171 5.285718 2.598659 5.217318 3.414197 3.041793 2.859034 2.185462 2.882680 3.446605 1.092080 4.936919 4.338921 2.678143 4.619220 5.051745 5.567180 5.183477 6.644801 5.992064 4.384533 7.293079 7.004767 3.295967 3.830547 2.421507 3.968649 3.662017 4.301579 3.821759 1.782582 1.748128 0.000000 8.868500 4.427941 2.339819 3.208506 3.862098 1.015395 3.043639 3.163962 2.111844 4.650917 3.308598 2.508863 2.086006 2.641939 2.728857 3.633418 5.209840 5.485434 6.141562 6.604270 5.029293 7.158664 7.361856 3.943648 3.560020 2.735580 2.908681 5.093042 5.009174 5.307367 4.003597 4.047361 2.580931 0.000000 9.263023 4.091893 5.612187 2.534106 6.823661 3.328660 5.322789 5.641856 4.599600 6.726310 6.457947 1.096246 2.131713 5.704140 2.160920 2.794090 5.167256 6.218869 5.531709 7.385813 6.411211 6.817575 7.645610 6.347341 5.040089 4.842627 4.645602 7.168183 6.504029 7.592631 7.248478 7.062286 5.985934 3.575492 0.000000 9.946190 4.549696 4.303424 3.085745 5.920447 2.669923 5.088121 5.362395 4.038360 6.698138 5.776182 1.096325 2.131400 4.741537 2.158227 3.480111 5.722833 6.485941 6.441575 7.754338 6.269802 7.717457 8.299290 6.061389 5.173916 4.655772 4.277726 7.105316 6.761108 7.490609 6.522189 6.405944 5.059479 2.529221 1.764073 0.000000 8.489293 2.633909 5.787443 4.408726 7.432034 3.951216 5.844748 5.504661 5.352444 6.526729 5.997988 2.151878 3.482091 6.216455 1.097257 2.148251 3.991850 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6.316680 6.872548 8.097000 8.760494 8.559110 9.777967 8.652115 9.605852 10.152409 3.824434 3.701912 2.514000 5.601597 0.000000 10.374175 6.395667 6.082726 4.589459 5.641734 4.604754 2.754494 2.206871 4.203214 1.105746 3.515388 5.814664 4.792405 5.224312 5.681165 5.891938 7.040749 7.840992 7.265959 8.744490 8.025805 8.243878 8.915468 3.147959 2.444478 2.518062 4.688399 1.788779 0.000000 12.122412 8.046712 5.797177 5.634953 4.925531 5.099531 2.798759 2.199899 4.310871 1.107088 2.813328 6.858734 5.700358 4.850954 7.015797 7.411352 8.769078 9.605005 8.961656 10.529455 9.742118 9.956724 10.679384 2.625060 3.050439 3.095110 4.887744 1.786948 1.788435 0.000000 13.779239 8.862055 3.863566 5.920160 3.260001 4.374291 2.828744 2.199720 3.564021 2.849137 1.106644 6.566899 5.507481 3.262246 7.169782 7.993315 9.869137 10.821757 10.161896 11.939230 10.818445 11.355058 12.169599 2.620884 3.816840 3.098095 4.448538 3.205248 3.863990 2.671883 0.000000 13.348005 8.184179 4.435910 6.103395 4.659787 4.509695 3.540032 2.193976 4.254320 2.737415 1.105788 6.222183 5.499338 4.251735 6.550863 7.534556 9.278759 10.069167 9.808305 11.260183 9.839860 11.035519 11.687313 3.822436 4.349435 2.540468 5.294121 2.515285 3.762478 3.089399 1.787602 0.000000 13.374162 7.982976 2.658985 5.248714 3.247629 3.259473 2.913954 2.218234 2.985153 3.519410 1.105399 5.289164 4.497677 2.657140 6.010371 7.069764 9.142695 10.113325 9.556134 11.340393 10.010991 10.856570 11.662255 3.263338 3.918861 2.507744 4.066675 3.776471 4.386478 3.858826 1.789747 1.780526 0.000000 11.699353 6.105194 2.172830 3.235230 3.833058 1.021559 3.225692 3.418819 2.146361 4.908384 3.670461 2.626768 2.098775 2.588786 3.823279 4.926380 7.313200 8.456860 7.636355 9.705556 8.521422 9.012476 9.935809 4.078809 3.723774 2.961804 2.908903 5.411275 5.205835 5.566482 4.422767 4.366247 2.975594 0.000000 9.383923 4.074752 5.194584 2.779410 6.577830 3.152984 5.385630 5.830468 4.435108 6.953618 6.647542 1.107853 2.141256 5.415229 2.181437 2.768104 5.131728 6.371687 5.329144 7.528593 6.690643 6.685421 7.647771 6.355411 5.176738 5.080134 4.444001 7.475537 6.734958 7.777264 7.454678 7.240934 6.181282 3.326833 0.000000 10.401830 4.567518 4.280071 3.354413 6.014955 2.536086 4.881902 4.924084 4.005808 6.167675 5.467325 1.106141 2.183681 4.771899 2.181126 3.510755 5.867486 6.936343 6.377679 8.241223 6.911708 7.788801 8.595327 5.902086 4.964873 4.066756 4.452724 6.514016 6.182011 7.048442 6.386678 5.911755 4.899363 2.241722 1.781177 0.000000 8.476928 2.551786 6.600293 4.127178 8.093752 4.434139 6.247770 6.108991 5.801962 6.930653 6.969964 2.174362 3.507031 6.881836 1.106211 2.151770 3.900661 4.749812 4.751444 6.100476 4.598093 6.111821 6.659221 7.346151 5.972779 5.078909 6.128411 7.114856 6.639002 7.955650 7.972394 7.207315 6.678628 4.448677 2.544256 2.431915 0.000000 8.553121 2.657865 5.904496 3.347685 7.085695 3.578128 4.832630 4.529222 4.745846 5.202108 5.532057 2.197387 2.810433 5.943744 1.106169 2.165362 3.986203 4.878475 4.781718 6.215459 4.772734 6.150315 6.736730 5.935663 4.531116 3.488427 5.204037 5.372799 4.891680 6.248569 6.525436 5.738990 5.449004 3.771868 3.102075 2.572570 1.778408 0.000000 6.856378 2.124008 7.318984 3.320053 8.301188 4.850749 6.342568 6.721032 5.907886 7.386872 7.903872 2.803004 3.496607 7.222693 2.189613 1.110254 2.762825 4.082460 2.853739 5.095654 4.755191 4.197377 5.127479 7.328186 5.722545 5.918050 5.777815 7.857454 6.813399 8.272203 8.727469 8.386890 7.745654 5.316684 2.533803 3.765823 2.540724 3.096380 0.000000 6.857097 2.134071 6.800036 2.417959 7.429088 4.183932 5.028575 5.363331 4.980029 5.804913 6.712300 2.902667 2.912294 6.441409 2.192076 1.104310 2.763723 4.100290 2.827417 5.109496 4.786812 4.179093 5.127232 5.990983 4.266457 4.650238 4.910340 6.311339 5.123570 6.666410 7.479499 7.185858 6.769429 4.853776 3.194550 3.923510 3.083653 2.503015 1.798983 0.000000 14.637132 9.215485 0.994811 5.733574 2.402199 3.612241 4.370998 4.705484 3.304738 6.159547 4.023001 5.648225 4.918812 1.976613 6.945691 7.987249 10.380628 11.554492 10.578733 12.772888 11.626772 11.910244 12.919746 4.499423 5.314248 4.919724 3.913091 6.689857 6.827499 6.331624 4.120936 4.820555 3.073783 3.127089 6.088514 5.155009 7.513713 6.857696 8.280714 7.792969 0.000000 4.963824 2.775376 8.849566 4.177495 9.314650 6.279678 7.005561 7.510079 6.949910 7.768618 8.924863 4.823322 4.940917 8.415988 4.095520 2.571164 2.191039 3.471007 1.093268 3.919124 4.739968 2.164994 3.410646 7.838844 6.096561 6.888668 6.620401 8.305638 6.925691 8.534006 9.616418 9.423645 9.018814 6.990547 4.676236 5.880557 4.619366 4.600977 2.367451 2.306656 9.826129 0.000000 2.917858 4.559074 12.704004 8.526529 13.415287 10.129910 10.673999 10.550671 10.977269 10.375261 11.890522 8.366136 8.928083 12.436164 6.949135 5.873598 3.434101 2.172909 3.920263 1.094403 2.768831 3.443520 2.176040 11.580961 9.824093 9.742516 10.980830 10.426565 9.488491 11.274943 12.737240 11.964268 12.146702 10.609219 8.487460 9.106126 6.878494 7.011649 6.100867 6.121392 13.692655 5.013393 0.000000 6.029855 2.746870 10.416264 7.096718 11.619815 8.057356 9.168475 8.822515 9.209240 9.028093 9.899303 6.015529 6.997050 10.488104 4.521343 4.127521 2.860224 2.171282 4.202098 3.288635 1.105530 4.875740 4.489375 10.225253 8.597560 7.810446 9.458749 8.966527 8.424201 10.084197 10.900140 9.887267 9.927866 8.247590 6.249144 6.444687 4.038275 4.583999 4.503825 4.876422 11.357385 4.968989 3.543009 0.000000 6.032589 2.749056 10.083375 6.755170 11.048836 7.700346 8.349612 7.866902 8.676442 7.818379 9.001891 6.076199 6.749861 9.997783 4.527750 4.138764 2.859556 2.171051 4.200643 3.289705 1.105484 4.875210 4.490406 9.352615 7.744083 6.923511 8.992194 7.673389 7.161295 8.849771 9.958372 8.911500 9.209159 7.977310 6.558570 6.545909 4.390494 4.210714 4.862111 4.557850 11.031695 4.964907 3.544771 1.768897 0.000000 5.273661 3.873292 11.727070 8.185673 12.724270 9.305018 10.042826 9.634264 10.314115 9.562232 10.789160 7.476873 8.255320 11.660449 5.940542 5.350973 3.469436 2.171152 4.645856 2.658558 1.103002 4.890500 4.064854 11.039184 9.378702 8.696788 10.546743 9.425548 8.852328 10.572085 11.742395 10.704241 10.976302 9.587239 7.779520 7.977453 5.645513 5.824425 5.811732 5.845756 12.681889 5.617196 2.410374 1.794030 1.794089 0.000000 2.934147 4.664867 11.258744 6.509051 11.516254 8.699719 9.116508 9.629300 9.229003 9.625177 11.115790 7.314615 7.389529 10.715544 6.487779 4.958179 3.445222 3.953414 2.183038 3.448490 5.467511 1.093587 2.176383 9.837190 8.106245 9.085568 8.808890 10.129286 8.650122 10.303911 11.743283 11.576417 11.325956 9.454470 7.119636 8.360630 6.885542 6.898084 4.729654 4.700431 12.228687 2.496063 4.344590 5.949526 5.948259 5.963834 0.000000 0.4813433 0.0659094 0.0652352 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18145 NPrTT= 90654 LenC2= 14177 LenP2D= 43123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1475.95545410392 -1475.91911132972 0.036342774198 -1476.30258622889 -0.383474899162 -1476.01556273497 0.287023493914 -1476.47252900907 -0.456966274100 -1476.52156068885 -0.049031679781 -1476.52410926785 -0.002548579002 -1476.52457283432 -0.000463566469 -1476.52462299106 -0.000050156735 -1476.52463413920 -0.000011148145 -1476.52461384155 0.000020297657 -1476.52461718774 -0.000003346197 -1476.52461619915 0.000000988598 -1476.52461774698 -0.000001547837 -1476.52461781507 -0.000000068084 -1476.52461781749 -0.000000002418 -1476.52461781766 -0.000000000175 -1476.52461781781 -0.000000000152 -1476.52461782 18 1.471817728657e+03 -7.769463531544e+03 2.668910012078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 498073600 MDV= 497904859 LenX= 497904859 LenY= 497822622 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. -4.84684624e-01 2.99332721e-01 1.60419579e+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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030819869 -0.030941722 -0.017401185 -0.000425225 0.001997415 0.037941020 0.007219142 0.022760048 0.025701674 -0.005713332 -0.002162863 -0.053828083 -0.018545080 -0.030868175 -0.012266185 0.002168937 0.008762948 0.001776127 0.016425828 -0.008769270 -0.012821856 -0.012663728 -0.003750040 0.009707562 -0.003185496 -0.001059047 -0.000015377 -0.001906937 0.002368585 -0.009345591 0.006279138 0.000441184 0.007624036 -0.000994830 0.006902066 -0.001996161 0.001875157 -0.002578079 0.051872109 0.014619241 0.009234089 -0.016011994 0.004660339 0.002918552 0.006994857 -0.017865590 0.010638877 -0.011768013 0.011313434 0.000663023 -0.015494660 -0.005355996 -0.009819930 0.015215040 0.004752976 0.002388503 -0.008352904 0.005792349 -0.005736007 -0.001224778 -0.004327521 -0.003343131 0.004832951 0.005403645 0.005360492 -0.011386426 -0.019288877 0.020542657 0.010570777 -0.004333696 -0.005070341 -0.000647534 -0.000401844 0.004526199 -0.005614092 0.002545599 0.008790183 0.001764790 -0.001434740 0.000136559 -0.007905287 0.004023991 -0.000423671 0.004436531 0.004588524 0.001293802 -0.006458905 -0.002535415 -0.006888578 -0.002213272 -0.004442554 -0.004702773 -0.002180682 0.004635172 -0.003226598 0.004205350 -0.007233901 0.003924668 0.004757371 -0.000543798 0.001912997 0.004259155 0.000299520 0.002962471 -0.004150566 -0.004237701 0.003082367 0.005105543 0.002518215 0.004841048 0.003042331 -0.000361787 -0.006561404 0.003558799 -0.001121814 0.007067930 -0.007677501 -0.001428886 -0.005578327 -0.005913265 -0.008409456 -0.006001582 0.004378701 -0.001569562 0.005253400 -0.001826872 0.000166936 -0.004078399 0.002512761 -0.001885175 0.004191349 0.006681185 -0.006151140 0.004172022 0.002587824 0.002513726 -0.005068555 0.001244260 0.003742343 -0.000504939 -0.004269569 0.053828083 0.011197273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1476.55617841441 -1476.55618487577 -0.000006461360 -1476.55618482226 0.000000053515 -1476.55618489166 -0.000000069401 -1476.55618489694 -0.000000005276 -1476.55618489756 -0.000000000624 -1476.55618489764 -0.000000000084 -1476.55618489763 0.000000000018 -1476.55618490 8 1.470283355983e+03 -7.395354365132e+03 2.483195244333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 498073600 MDV= 497904859 LenX= 497904859 LenY= 497822622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690342 -18.837215 -18.789510 -18.788768 -18.743291 -14.042206 -10.061305 -10.012718 -9.974703 -9.962048 -9.952904 -9.950068 -9.926053 -9.918643 -9.914831 -9.912314 -9.910856 -9.910022 -9.909121 -9.906455 -9.888945 -9.888422 -9.885908 -9.169370 -6.995065 -6.981360 -6.981197 -1.040695 -0.965246 -0.961505 -0.957222 -0.862552 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105.841866 561.920911 1.470283355983D+03 PT20274.400S Tue Jan 9 09:33:14 2018 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 Cl O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.011538 -0.270196 -0.418643 -0.223434 -0.207951 -0.370052 -0.424784 -0.012524 -0.163648 -0.713908 -0.737747 -0.552653 0.179030 0.125628 -0.417001 -0.276617 0.220848 0.367811 -0.341333 -0.375248 -0.805310 -0.209062 -0.182825 0.241862 0.233762 0.207054 0.293641 0.222045 0.221350 0.212253 0.231296 0.220004 0.215530 0.328235 0.241850 0.240494 0.238788 0.196437 0.210897 0.218953 0.391911 0.244715 0.263174 0.248732 0.227572 0.217727 0.252874 0.00000 -14.04221 -10.06130 -10.01272 -9.97470 -9.96205 -9.95290 -9.95007 -9.92605 -9.91864 -9.91483 -9.91231 -9.91086 -9.91002 -9.90912 -9.90645 -9.88895 -9.88842 -9.88591 -9.16937 -6.99506 -6.98136 -6.98120 -1.04070 -0.96525 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0.46863 0.40518 1.13250 0.85921 0.96991 0.86312 1.17934 1.13682 1.06532 0.38354 0.40938 0.28487 1.13254 0.85912 0.97857 0.85425 1.20961 1.05655 1.10802 0.33489 0.34837 0.32831 1.15916 0.83111 0.82466 0.72220 1.00541 1.09219 1.01551 0.15856 0.37372 0.22653 1.17432 0.81415 0.72553 0.64143 0.93152 0.82660 0.89541 0.21992 0.04846 0.13271 1.17435 0.81420 0.72547 0.53650 0.86690 0.86997 0.86834 0.03869 0.03529 0.08483 1.17432 0.81407 0.73285 0.60770 0.83788 0.88903 0.88541 0.03888 0.06611 0.09916 1.17427 0.81431 0.72463 0.70302 0.90693 0.87591 0.91715 0.21036 0.15669 0.22619 1.17425 0.81432 0.72375 0.70322 0.87894 0.91410 0.91237 0.14735 0.22882 0.21790 1.17425 0.81418 0.72262 0.66758 0.89212 0.90485 0.88327 0.15340 0.18565 0.14163 1.17457 0.81410 0.79204 0.25428 0.82668 0.78625 0.85975 0.05447 0.12452 0.06148 1.17469 0.81381 0.80895 0.26307 0.92292 0.73437 0.75923 0.12905 0.13883 0.12135 1.17428 0.81420 0.72449 0.63452 0.84237 0.93109 0.89033 0.04013 0.19784 0.15203 1.17441 0.81413 0.74642 0.63102 0.74291 0.95597 0.88559 0.02353 0.20189 0.11758 1.17443 0.81392 0.77224 0.32819 0.79438 0.83021 0.91377 -0.06425 0.18487 0.02328 1.17438 0.81397 0.75498 0.39684 0.90289 0.78674 0.89613 -0.16773 0.19586 -0.08570 1.17431 0.81414 0.74791 0.52250 0.93149 0.80691 0.90016 0.09739 0.27630 0.06868 1.17437 0.81403 0.75117 0.53396 0.93206 0.79009 0.89962 0.16348 0.23749 0.07735 1.17419 0.81431 0.72422 0.72433 0.93927 0.92759 0.86525 0.23235 0.23230 0.15201 1.17437 0.81408 0.75013 0.53850 0.89550 0.78595 0.93700 -0.03141 0.22335 0.15197 1.17448 0.81400 0.74704 0.64375 0.77313 0.85462 0.91203 -0.04437 0.23871 -0.01291 0.50960 0.25253 0.51132 0.24248 0.51605 0.28039 0.50197 0.20536 0.51097 0.27441 0.51095 0.26937 0.50976 0.28030 0.50920 0.27022 0.51071 0.27325 0.51474 0.26830 0.48647 0.17020 0.50702 0.26285 0.51401 0.27007 0.51129 0.26076 0.51158 0.26863 0.51414 0.28863 0.51059 0.22695 0.46873 0.13860 0.51501 0.22321 0.51263 0.22899 0.50659 0.25549 0.50652 0.25421 0.51161 0.27240 0.51190 0.23598 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 Cl O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.080237 -0.275470 -0.452279 -0.284004 -0.210229 -0.409062 -0.410052 -0.014537 -0.145409 -0.709469 -0.715015 -0.539576 0.251857 0.133728 -0.401272 -0.293459 0.228964 0.331633 -0.339804 -0.373613 -0.785828 -0.239427 -0.100487 0.237865 0.246201 0.203556 0.292669 0.214627 0.219684 0.209943 0.220575 0.216042 0.216956 0.343329 0.230124 0.215918 0.227952 0.219797 0.197228 0.262452 0.392675 0.261783 0.258375 0.237924 0.239265 0.215993 0.252111 0.00000 -2.31506644e+00 2.67837856e-01 1.55018826e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8843 0.6808 3.9402 7.1143 -164.2825 -142.6961 -146.4988 -11.4208 -4.6688 -0.3713 -13.1233 8.4630 4.6603 -11.4208 -4.6688 -0.3713 -552.2034 -91.3063 55.9161 -106.8492 -27.4009 154.3645 -44.5491 -21.9835 16.6183 7.5451 -18553.5688 -2521.0570 -1467.6688 -2507.1620 -236.2136 -1824.8713 -79.3792 -360.5346 -97.1366 -3474.5489 -3212.0295 -653.9182 -91.7680 -122.0727 -608.3566 0 -1476.5561849 7.269E-9 1.098E-5 -9.7568839,6.2920443,3.4648396,-8.4911169,-3.4711241,-0.2760858 C01 [X(C17H24Cl1N1O4)] -2.3150664 0.2678379 1.5501883 @ 0.000014184 -0.000003357 -0.000007518 -0.000031166 0.000002050 0.000009093 -0.000004254 0.000018429 0.000023866 -0.000014757 0.000009306 0.000022757 -0.000001287 0.000003988 0.000009962 -0.000030060 -0.000009579 0.000004502 -0.000006566 0.000009655 -0.000012008 0.000008209 -0.000005109 0.000014610 0.000001103 0.000005743 0.000011229 0.000002936 -0.000002498 -0.000005761 -0.000000347 -0.000002804 0.000003450 0.000021276 -0.000022840 0.000015461 0.000021698 -0.000005206 -0.000017981 0.000018003 -0.000025717 -0.000034429 -0.000026657 0.000016800 -0.000023017 0.000011171 -0.000000472 0.000004714 0.000047344 -0.000008873 0.000006578 -0.000032835 0.000004221 -0.000010014 0.000011282 0.000004294 -0.000014299 0.000017508 0.000000487 -0.000012426 0.000005857 -0.000002038 0.000007200 -0.000013922 -0.000000214 -0.000009705 -0.000016159 -0.000004416 0.000019950 -0.000000629 -0.000005625 0.000006706 -0.000002458 -0.000001089 0.000000142 -0.000001400 -0.000000211 -0.000003000 -0.000000463 0.000002649 -0.000003261 -0.000002619 0.000001211 0.000000345 -0.000002537 0.000000551 0.000004256 0.000000793 0.000004314 0.000003672 -0.000001400 0.000002935 -0.000001940 -0.000003439 0.000003801 0.000001586 -0.000002631 0.000005667 0.000002205 0.000004308 0.000005196 -0.000003343 0.000000420 0.000006050 -0.000003822 0.000001384 0.000005042 -0.000004056 0.000004145 -0.000001082 0.000003046 0.000006941 -0.000001039 0.000004124 -0.000001651 -0.000002717 -0.000003730 0.000002861 -0.000000451 -0.000003935 -0.000001834 -0.000000017 -0.000001606 -0.000004404 -0.000004526 0.000003342 -0.000001175 -0.000001804 -0.000001988 0.000000874 0.000000148 -0.000002819 0.000000558 0.000000689 -0.000000513 -0.000001474 -0.000000228 -0.000002849 0.000003269 -0.000001310 0.000001227 317.6391999999998 AuxInfo=1/0/N:10,11,21,15,12,22,19,16,7,20,8,18,23,9,17,13,14,1,6,4,3,5,2/E:(1,2)/CRV:6.3,7.3,10.3,12.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:47ClOOO1O1NCCCCCCC3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;;s4s6s12;s3s5s9;s12;s2s15;s2;s17;s17;s18;s18;s19;s1s20s22;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s15;s15;s16;s16;s3;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000226372 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6391999999998 0 1 AuxInfo=1/0/N:10,11,21,15,12,22,19,16,7,20,8,18,23,9,17,13,14,1,6,4,3,5,2/E:(1,2)/CRV:6.3,7.3,10.3,12.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:47ClOOO1O1NCCCCCCC3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;;s4s6s12;s3s5s9;s12;s2s15;s2;s17;s17;s18;s18;s19;s1s20s22;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s15;s15;s16;s16;s3;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19215.inp" -scrdir="/scratch/" chk=000226372-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 000226372 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000050 0.088919 0.025223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472477e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.3196049882 286 660 286 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.6391999999998 AuxInfo=1/0/N:10,11,21,15,12,22,19,16,7,20,8,18,23,9,17,13,14,1,6,4,3,5,2/E:(1,2)/CRV:6.3,7.3,10.3,12.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:47ClOOO1O1NCCCCCCC3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;;s4s6s12;s3s5s9;s12;s2s15;s2;s17;s17;s18;s18;s19;s1s20s22;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s15;s15;s16;s16;s3;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028213 0.000000 13.646639 8.233794 0.000000 9.011075 4.411087 4.773339 0.000000 14.016496 9.199065 2.323442 5.170228 0.000000 11.032298 5.702627 2.618282 2.317725 3.667852 0.000000 11.374073 6.759214 3.616765 3.270081 3.063218 2.544677 0.000000 11.603660 6.718418 3.999698 4.132971 3.914799 3.073248 1.549099 0.000000 11.658170 6.741957 2.444250 2.807392 2.462763 1.470345 1.565625 2.650640 0.000000 11.384574 7.054716 5.507890 4.985840 5.069134 4.465606 2.521784 1.548461 3.969254 0.000000 13.078817 7.950955 3.579148 5.334270 3.605562 3.702296 2.588750 1.548135 3.234543 2.542443 0.000000 9.463280 3.817814 4.705588 2.463116 6.099368 2.470073 4.627953 4.872478 3.850895 5.983627 5.697109 0.000000 9.744386 4.508953 3.933568 1.274453 4.856774 1.381218 3.252231 3.826421 2.480603 4.957688 4.786145 1.530819 0.000000 13.168830 8.116694 1.409302 4.243377 1.246286 2.479565 2.558872 3.338080 1.523743 4.716769 3.202907 4.898580 3.740757 0.000000 8.313454 2.400979 5.986566 3.088950 7.257009 3.608562 5.249565 5.222617 4.883610 6.023273 6.217934 1.552215 2.573612 6.082503 0.000000 6.906705 1.477888 7.002814 3.047124 7.943947 4.448468 5.715219 5.911581 5.492516 6.476562 7.133491 2.577014 3.160762 6.860757 1.532839 0.000000 4.627136 1.404060 9.389431 5.170969 10.158877 6.799846 7.617434 7.684310 7.700600 7.841315 9.022103 5.020388 5.541186 9.143789 3.725433 2.467346 0.000000 4.122494 2.388457 10.568440 6.517025 11.386185 8.009849 8.742146 8.635854 8.932660 8.651715 9.940981 6.201958 6.812797 10.362538 4.776332 3.746592 1.428146 0.000000 4.113315 2.489332 9.590320 5.014996 10.133210 6.985795 7.671474 7.998716 7.723737 8.142131 9.417026 5.388862 5.664150 9.202846 4.386528 2.886427 1.415593 2.475585 0.000000 2.798019 3.683170 11.780603 7.502008 12.457576 9.186846 9.766194 9.741626 10.016492 9.639054 11.110326 7.441348 7.952400 11.485657 6.082814 4.903698 2.437439 1.412282 2.825936 0.000000 5.347618 2.781746 10.666654 7.109356 11.676687 8.228159 9.045715 8.694827 9.255516 8.720265 9.862486 6.382361 7.161349 10.602147 4.849522 4.257711 2.550336 1.514193 3.857404 2.555626 0.000000 2.798844 3.763595 10.924780 6.261288 11.338526 8.323709 8.835124 9.192780 8.970530 9.194584 10.653984 6.792932 7.009868 10.465784 5.794519 4.300714 2.451309 2.859850 1.414593 2.457813 4.373928 0.000000 1.829795 4.199104 11.926542 7.380288 12.423279 9.310093 9.795260 9.978311 10.020153 9.873580 11.420040 7.678024 8.022822 11.518659 6.491438 5.109328 2.797389 2.446898 2.424515 1.410044 3.846145 1.403197 0.000000 12.137688 7.791488 3.932007 4.139286 2.676417 3.457344 1.107488 2.191131 2.170997 2.803142 2.831542 5.664566 4.238088 2.660696 6.341121 6.740993 8.578940 9.706885 8.540309 10.670728 10.058961 9.636372 10.627350 0.000000 10.375302 6.100617 4.492875 2.702882 3.966240 2.852046 1.105083 2.173873 2.151033 2.680217 3.525761 4.475953 3.070762 3.448562 4.903702 5.090731 6.817524 7.958652 6.765111 8.898790 8.392316 7.865366 8.845852 1.785054 0.000000 10.971497 5.801493 4.105809 3.739661 4.564564 2.702190 2.164494 1.110368 2.849003 2.163936 2.169394 4.046728 3.253661 3.728875 4.248532 5.059823 6.858875 7.775064 7.307186 8.950908 7.745036 8.558175 9.284951 3.089155 2.508163 0.000000 11.390181 6.853103 3.136329 2.537632 2.756962 2.090555 2.144275 3.530373 1.110256 4.644182 4.254117 4.089461 2.625561 2.119130 5.167734 5.516454 7.673747 8.983825 7.496853 9.972151 9.478354 8.674242 9.822925 2.501888 2.313050 3.753473 0.000000 11.668258 7.272556 6.077753 5.773862 5.869750 5.123146 3.496771 2.201348 4.822904 1.105682 2.781597 6.438070 5.613009 5.473874 6.316680 6.872549 8.097000 8.760494 8.559110 9.777967 8.652114 9.605853 10.152409 3.824434 3.701912 2.513999 5.601597 0.000000 10.374175 6.395667 6.082725 4.589458 5.641733 4.604753 2.754493 2.206870 4.203213 1.105746 3.515387 5.814664 4.792404 5.224311 5.681165 5.891939 7.040749 7.840992 7.265959 8.744491 8.025805 8.243878 8.915468 3.147959 2.444477 2.518061 4.688398 1.788780 0.000000 12.122413 8.046713 5.797177 5.634953 4.925530 5.099531 2.798759 2.199899 4.310870 1.107089 2.813328 6.858734 5.700358 4.850954 7.015797 7.411353 8.769078 9.605005 8.961656 10.529455 9.742118 9.956725 10.679385 2.625061 3.050439 3.095110 4.887744 1.786949 1.788435 0.000000 13.779239 8.862055 3.863566 5.920160 3.260001 4.374290 2.828744 2.199720 3.564020 2.849137 1.106645 6.566899 5.507480 3.262246 7.169782 7.993315 9.869137 10.821756 10.161895 11.939230 10.818445 11.355058 12.169598 2.620883 3.816840 3.098094 4.448537 3.205248 3.863989 2.671883 0.000000 13.348004 8.184179 4.435910 6.103395 4.659786 4.509694 3.540032 2.193976 4.254320 2.737415 1.105788 6.222182 5.499337 4.251735 6.550863 7.534556 9.278759 10.069166 9.808305 11.260183 9.839860 11.035519 11.687312 3.822436 4.349435 2.540468 5.294121 2.515284 3.762478 3.089399 1.787602 0.000000 13.374162 7.982976 2.658985 5.248715 3.247629 3.259473 2.913954 2.218234 2.985153 3.519410 1.105399 5.289165 4.497678 2.657140 6.010372 7.069765 9.142695 10.113325 9.556134 11.340393 10.010991 10.856571 11.662255 3.263338 3.918861 2.507744 4.066675 3.776472 4.386478 3.858826 1.789747 1.780526 0.000000 11.699353 6.105193 2.172830 3.235231 3.833058 1.021559 3.225691 3.418819 2.146361 4.908384 3.670461 2.626767 2.098775 2.588786 3.823279 4.926380 7.313200 8.456860 7.636355 9.705556 8.521421 9.012476 9.935808 4.078809 3.723775 2.961803 2.908904 5.411274 5.205835 5.566482 4.422767 4.366246 2.975594 0.000000 9.383922 4.074752 5.194585 2.779411 6.577830 3.152985 5.385631 5.830468 4.435108 6.953618 6.647543 1.107853 2.141256 5.415229 2.181438 2.768104 5.131728 6.371686 5.329144 7.528593 6.690642 6.685421 7.647771 6.355411 5.176739 5.080134 4.444001 7.475537 6.734958 7.777264 7.454678 7.240933 6.181282 3.326833 0.000000 10.401829 4.567518 4.280072 3.354413 6.014954 2.536086 4.881901 4.924085 4.005808 6.167675 5.467325 1.106141 2.183681 4.771899 2.181126 3.510755 5.867485 6.936342 6.377678 8.241222 6.911707 7.788801 8.595327 5.902086 4.964874 4.066756 4.452724 6.514016 6.182010 7.048442 6.386678 5.911755 4.899363 2.241722 1.781176 0.000000 8.476927 2.551785 6.600294 4.127178 8.093752 4.434139 6.247770 6.108991 5.801962 6.930653 6.969964 2.174362 3.507031 6.881836 1.106210 2.151771 3.900660 4.749811 4.751443 6.100475 4.598092 6.111821 6.659220 7.346151 5.972779 5.078909 6.128411 7.114855 6.639002 7.955650 7.972394 7.207315 6.678628 4.448677 2.544256 2.431915 0.000000 8.553121 2.657865 5.904496 3.347685 7.085694 3.578128 4.832629 4.529222 4.745845 5.202107 5.532056 2.197387 2.810432 5.943743 1.106169 2.165362 3.986203 4.878474 4.781717 6.215459 4.772734 6.150316 6.736730 5.935663 4.531116 3.488427 5.204036 5.372798 4.891680 6.248568 6.525436 5.738990 5.449004 3.771868 3.102075 2.572569 1.778408 0.000000 6.856377 2.124008 7.318984 3.320053 8.301187 4.850750 6.342568 6.721032 5.907886 7.386872 7.903872 2.803004 3.496607 7.222693 2.189613 1.110253 2.762824 4.082459 2.853739 5.095654 4.755191 4.197377 5.127479 7.328186 5.722545 5.918050 5.777814 7.857454 6.813399 8.272203 8.727469 8.386890 7.745654 5.316684 2.533803 3.765823 2.540724 3.096380 0.000000 6.857097 2.134071 6.800036 2.417959 7.429087 4.183933 5.028575 5.363331 4.980029 5.804913 6.712300 2.902667 2.912294 6.441409 2.192076 1.104311 2.763723 4.100290 2.827417 5.109496 4.786812 4.179093 5.127232 5.990983 4.266457 4.650238 4.910339 6.311339 5.123569 6.666410 7.479499 7.185858 6.769429 4.853776 3.194550 3.923510 3.083653 2.503015 1.798983 0.000000 14.637132 9.215485 0.994811 5.733574 2.402199 3.612240 4.370998 4.705485 3.304738 6.159547 4.023002 5.648225 4.918812 1.976613 6.945691 7.987250 10.380628 11.554492 10.578733 12.772888 11.626772 11.910244 12.919746 4.499422 5.314248 4.919724 3.913091 6.689857 6.827499 6.331624 4.120937 4.820555 3.073784 3.127090 6.088514 5.155010 7.513714 6.857696 8.280713 7.792969 0.000000 4.963824 2.775376 8.849566 4.177494 9.314649 6.279678 7.005561 7.510079 6.949910 7.768618 8.924863 4.823322 4.940917 8.415988 4.095519 2.571163 2.191039 3.471007 1.093269 3.919124 4.739968 2.164994 3.410647 7.838844 6.096561 6.888668 6.620401 8.305638 6.925691 8.534006 9.616417 9.423645 9.018814 6.990547 4.676236 5.880556 4.619365 4.600977 2.367450 2.306656 9.826129 0.000000 2.917857 4.559074 12.704004 8.526529 13.415287 10.129910 10.673999 10.550670 10.977268 10.375260 11.890522 8.366136 8.928083 12.436164 6.949135 5.873598 3.434101 2.172909 3.920263 1.094403 2.768831 3.443520 2.176040 11.580961 9.824093 9.742516 10.980829 10.426565 9.488491 11.274943 12.737239 11.964268 12.146702 10.609219 8.487460 9.106126 6.878494 7.011649 6.100867 6.121392 13.692655 5.013393 0.000000 6.029855 2.746870 10.416264 7.096718 11.619815 8.057356 9.168474 8.822515 9.209240 9.028093 9.899302 6.015529 6.997049 10.488104 4.521342 4.127521 2.860224 2.171282 4.202098 3.288635 1.105529 4.875740 4.489376 10.225253 8.597559 7.810446 9.458748 8.966526 8.424201 10.084197 10.900139 9.887267 9.927866 8.247589 6.249144 6.444687 4.038274 4.583999 4.503825 4.876422 11.357385 4.968989 3.543009 0.000000 6.032589 2.749056 10.083376 6.755170 11.048836 7.700347 8.349612 7.866903 8.676442 7.818379 9.001891 6.076200 6.749860 9.997784 4.527750 4.138764 2.859556 2.171051 4.200643 3.289704 1.105483 4.875210 4.490405 9.352616 7.744084 6.923512 8.992194 7.673390 7.161295 8.849772 9.958373 8.911500 9.209160 7.977310 6.558570 6.545909 4.390493 4.210715 4.862111 4.557850 11.031696 4.964907 3.544771 1.768896 0.000000 5.273660 3.873292 11.727070 8.185673 12.724270 9.305018 10.042826 9.634264 10.314115 9.562232 10.789160 7.476874 8.255320 11.660449 5.940542 5.350973 3.469437 2.171152 4.645855 2.658558 1.103002 4.890500 4.064854 11.039184 9.378702 8.696789 10.546743 9.425548 8.852328 10.572085 11.742395 10.704241 10.976303 9.587238 7.779520 7.977452 5.645512 5.824425 5.811732 5.845756 12.681889 5.617196 2.410373 1.794030 1.794088 0.000000 2.934146 4.664867 11.258745 6.509051 11.516254 8.699719 9.116508 9.629300 9.229003 9.625177 11.115790 7.314615 7.389529 10.715545 6.487779 4.958178 3.445222 3.953414 2.183038 3.448490 5.467510 1.093586 2.176383 9.837190 8.106245 9.085568 8.808890 10.129286 8.650122 10.303912 11.743283 11.576417 11.325957 9.454470 7.119636 8.360630 6.885542 6.898084 4.729654 4.700431 12.228687 2.496063 4.344589 5.949526 5.948258 5.963833 0.000000 C17H24ClNO4 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 0 317.6391999999998 AuxInfo=1/0/N:10,11,21,15,12,22,19,16,7,20,8,18,23,9,17,13,14,1,6,4,3,5,2/E:(1,2)/CRV:6.3,7.3,10.3,12.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:47ClOOO1O1NCCCCCCC3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;;s4s6s12;s3s5s9;s12;s2s15;s2;s17;s17;s18;s18;s19;s1s20s22;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s15;s15;s16;s16;s3;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4813434 0.0659094 0.0652352 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= 18145 NPrTT= 90654 LenC2= 14177 LenP2D= 43123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1476.00991064836 -1475.87692194353 0.132988704829 -1476.28359638680 -0.406674443263 -1476.28391811236 -0.000321725564 -1476.48811412005 -0.204196007694 -1476.55352242231 -0.065408302260 -1476.55485511511 -0.001332692801 -1476.55603539239 -0.001180277280 -1476.55607583649 -0.000040444097 -1476.55607940954 -0.000003573050 -1476.55623741907 -0.000158009525 -1476.55623998973 -0.000002570666 -1476.55623873067 0.000001259065 -1476.55624027424 -0.000001543570 -1476.55624033547 -0.000000061229 -1476.55624033846 -0.000000002993 -1476.55624033856 -0.000000000106 -1476.55624033855 0.000000000014 -1476.55624033858 -0.000000000031 -1476.55624034 19 1.470283036498e+03 -7.395353539216e+03 2.483194657391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652424 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= 660000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.79D+02 1.03D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.31D+02 2.58D+00. 141 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 6.53D-01 1.08D-01. 141 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 5.71D-04 3.34D-03. 84 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 6.52D-08 2.33D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.50D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.94D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 656 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.043 -24.551 161.639 14.353 -6.883 198.951 441.351 -47.791 256.499 33.568 -29.188 385.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6144.900S Tue Jan 9 09:59:15 2018 -100.69034 -18.83722 -18.78952 -18.78877 -18.74332 -14.04222 -10.06131 -10.01275 -9.97471 -9.96205 -9.95290 -9.95007 -9.92607 -9.91864 -9.91484 -9.91231 -9.91085 -9.91002 -9.90912 -9.90646 -9.88895 -9.88842 -9.88591 -9.16937 -6.99507 -6.98136 -6.98120 -1.04070 -0.96525 -0.96151 -0.95724 -0.86256 -0.79853 -0.75576 -0.74842 -0.73264 -0.70486 -0.70123 -0.66749 -0.63948 -0.62896 -0.61745 -0.61646 -0.57857 -0.56462 -0.54642 -0.53516 -0.51958 -0.51027 -0.49509 -0.47862 -0.45481 -0.44638 -0.44064 -0.43384 -0.42735 -0.42252 -0.41803 -0.40280 -0.39841 -0.39442 -0.38494 -0.37914 -0.37381 -0.37186 -0.36669 -0.36350 -0.35785 -0.35048 -0.34694 -0.34116 -0.33689 -0.33395 -0.32625 -0.32571 -0.32396 -0.31609 -0.31186 -0.30108 -0.29434 -0.29354 -0.28943 -0.28524 -0.27993 -0.25794 -0.25743 -0.25258 -0.23083 -0.22433 -0.21304 -0.18619 -0.07325 -0.03859 -0.03761 -0.02644 -0.00439 0.00901 0.04232 0.06433 0.08044 0.08733 0.08873 0.09692 0.10002 0.10092 0.10884 0.11294 0.11514 0.11564 0.12288 0.12715 0.13144 0.13481 0.13958 0.14508 0.14826 0.15315 0.15441 0.15987 0.16451 0.16804 0.17422 0.17770 0.17913 0.18216 0.18434 0.18579 0.19075 0.19782 0.20325 0.21147 0.21722 0.22426 0.23312 0.23403 0.23675 0.24585 0.24640 0.25927 0.26157 0.26591 0.27194 0.27598 0.28029 0.28326 0.29050 0.29990 0.30735 0.31445 0.31969 0.32357 0.32771 0.33635 0.33894 0.34738 0.35220 0.35812 0.36584 0.36756 0.37320 0.37959 0.38093 0.38693 0.39371 0.39715 0.40598 0.40661 0.41443 0.41631 0.42188 0.42922 0.43770 0.44355 0.45264 0.46010 0.46625 0.46790 0.47159 0.47815 0.48268 0.49107 0.50045 0.51233 0.51787 0.53493 0.53922 0.57065 0.57638 0.58129 0.58590 0.60612 0.61874 0.63744 0.64424 0.65247 0.66698 0.67072 0.69683 0.70017 0.73249 0.74174 0.75103 0.75811 0.76616 0.77767 0.79889 0.80132 0.81170 0.82904 0.83224 0.84223 0.86317 0.87384 0.88764 0.89851 0.90658 0.91732 0.92285 0.93374 0.95038 0.96707 0.97392 0.98846 0.99946 1.00035 1.00975 1.02864 1.04711 1.05744 1.06279 1.06912 1.08396 1.08738 1.10872 1.11239 1.12462 1.13451 1.14605 1.15035 1.17828 1.18623 1.19655 1.20753 1.22143 1.22810 1.26474 1.26751 1.30057 1.31511 1.33088 1.35651 1.38311 1.40758 1.44560 1.48455 1.64431 1.69983 1.72436 1.80579 5.88767 5.92007 5.92231 8.82074 22.27986 22.38328 22.42409 22.50222 22.51615 22.52408 22.57964 22.58575 22.60908 22.63630 22.63983 22.64589 22.65292 22.65592 22.67550 22.70309 22.78553 31.48731 41.44570 41.52557 41.56300 41.56891 217.72250 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 Cl O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.080171 -0.275369 -0.452222 -0.283806 -0.210220 -0.408908 -0.410363 -0.014426 -0.145447 -0.709452 -0.714934 -0.539502 0.251345 0.133687 -0.401183 -0.293640 0.228717 0.331623 -0.339626 -0.373515 -0.785846 -0.239384 -0.100631 0.237920 0.246306 0.203545 0.292694 0.214628 0.219678 0.209940 0.220553 0.216028 0.216946 0.343341 0.230143 0.215944 0.227943 0.219808 0.197269 0.262498 0.392677 0.261738 0.258372 0.237931 0.239276 0.215997 0.252097 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 Cl O O O O N C C C C C C C C C C C C C C C C C -0.080171 -0.275369 -0.059545 -0.283806 -0.210220 -0.065567 0.073864 0.189119 0.147246 -0.065206 -0.061408 -0.093416 0.251345 0.133687 0.046569 0.166128 0.228717 0.331623 -0.077888 -0.115143 -0.092642 0.012713 -0.100631 0.00000 2.13798732e+00 -1.01435911e+00 1.49464797e+00 2.87042769e+02 -2.45510343e+01 1.61639149e+02 1.43525529e+01 -6.88309895e+00 1.98950992e+02 -1.2682 0.0018 0.0019 0.0019 4.5138 8.5620 13.3361 17.9445 22.3021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6215 17.8193 22.1297 35.8920 39.0972 52.3985 69.6062 72.8854 86.3466 98.8127 115.8884 127.8919 132.0243 148.5000 175.2436 192.6534 195.7262 211.5256 215.7448 227.3446 242.8054 255.4306 269.6652 285.8025 325.5258 335.2904 342.5529 377.2261 381.6899 414.7045 427.4994 443.8238 492.9287 496.9071 513.6830 528.4659 546.6539 549.3497 589.8122 601.3601 639.8808 642.3500 705.8503 713.1391 729.2606 754.3097 761.3758 801.6096 818.0280 837.0625 854.0385 864.5448 875.1034 891.1420 913.6580 919.1138 927.2800 939.5891 960.3533 975.4432 986.3404 993.2501 1022.4167 1046.2589 1054.6165 1069.2749 1087.3642 1095.6049 1125.0330 1126.4428 1127.9086 1157.1017 1168.3093 1176.9455 1188.5253 1201.0013 1232.5136 1237.9221 1243.0795 1250.6901 1269.0528 1285.5881 1287.9246 1304.6972 1312.9595 1317.3568 1344.8441 1349.4870 1360.2778 1373.5729 1380.0494 1389.6400 1395.3743 1398.4075 1400.5736 1450.4878 1456.2134 1456.9844 1469.1685 1470.0600 1471.3019 1472.5779 1475.9774 1480.9003 1483.6175 1493.1598 1494.3376 1588.8018 1599.1159 1600.6201 1675.7238 2964.9137 2967.7946 2969.8853 2973.6022 2980.8780 2983.4411 2988.6784 3000.4023 3001.3308 3046.3775 3052.0989 3061.5373 3062.1275 3063.6588 3068.4827 3073.2871 3074.1813 3074.8996 3093.7069 3155.7171 3158.8529 3178.0818 3526.2934 3555.2007 5.3745 4.8753 4.5976 4.6710 3.9824 4.4192 6.0835 6.6268 5.9433 4.2559 1.1165 3.4668 4.7278 2.8212 2.8425 2.8856 2.8252 2.1752 1.7310 2.4105 1.5422 3.6715 2.9246 4.1800 4.4424 6.5034 3.4650 2.3024 4.2852 1.9353 4.5619 2.9391 3.1361 3.4918 3.1871 4.1789 3.4733 4.2274 1.1719 3.0669 5.9138 1.7785 3.5687 3.4782 4.5370 3.1785 3.9816 1.4694 2.0801 1.9456 3.3793 2.4150 1.3375 1.8988 2.8478 1.2229 1.3544 2.0525 1.5727 4.9275 2.2455 1.5700 2.5262 1.5161 2.0087 1.8390 1.9205 2.4339 3.2759 1.9976 2.0676 2.0846 1.2690 1.8141 2.1664 1.4167 1.2528 3.4412 1.3666 1.3795 1.3018 1.1817 1.6035 1.3246 1.3389 1.5919 1.4024 1.4801 1.5296 3.7913 1.2138 1.7202 2.7835 1.2095 1.3246 1.1174 1.0457 1.0829 1.4098 1.1653 1.1534 1.0671 1.5305 1.4306 1.1932 1.2116 1.0581 7.3958 6.2178 6.6859 9.1522 1.0629 1.0827 1.0353 1.0360 1.0792 1.0364 1.0596 1.0627 1.0612 1.0990 1.1005 1.0968 1.1013 1.1002 1.0996 1.0993 1.0992 1.1045 1.1003 1.0925 1.0880 1.0967 1.0644 1.0782 0.0004 0.0009 0.0013 0.0035 0.0036 0.0071 0.0174 0.0207 0.0261 0.0245 0.0088 0.0334 0.0486 0.0367 0.0514 0.0631 0.0638 0.0573 0.0475 0.0734 0.0536 0.1411 0.1253 0.2012 0.2774 0.4308 0.2396 0.1930 0.3678 0.1961 0.4912 0.3411 0.4490 0.5080 0.4955 0.6876 0.6115 0.7517 0.2402 0.6535 1.4266 0.4324 1.0476 1.0422 1.4216 1.0655 1.3599 0.5563 0.8201 0.8032 1.4522 1.0635 0.6035 0.8884 1.4006 0.6087 0.6861 1.0676 0.8546 2.7624 1.2871 0.9126 1.5559 0.9778 1.3163 1.2388 1.3379 1.7213 2.4430 1.4934 1.5498 1.6444 1.0205 1.4806 1.8030 1.2040 1.1213 3.1070 1.2442 1.2714 1.2352 1.1507 1.5671 1.3285 1.3599 1.6277 1.4944 1.5880 1.6675 4.2145 1.3621 1.9571 3.1932 1.3936 1.5309 1.3852 1.3064 1.3544 1.7929 1.4838 1.4711 1.3634 1.9644 1.8486 1.5475 1.5915 1.3921 10.9996 9.3680 10.0922 15.1419 5.5049 5.6184 5.3804 5.3973 5.6498 5.4352 5.5762 5.6365 5.6320 6.0089 6.0400 6.0571 6.0841 6.0839 6.1000 6.1173 6.1205 6.1530 6.2047 6.4104 6.3965 6.5266 7.7980 8.0294 0.1014 0.1829 0.1566 0.1796 1.2263 2.4186 4.6903 0.0822 3.9331 0.1043 0.0358 1.9023 2.0264 8.4272 0.1499 7.6164 1.6561 0.9586 1.4029 2.2057 0.7519 1.6017 7.5954 2.2817 3.2288 0.0372 1.1989 0.7512 3.6566 1.3902 6.9508 4.7394 22.9713 10.2253 28.4675 32.2806 6.0308 2.4008 49.3097 26.1073 38.1657 178.6866 17.4268 0.4131 2.1304 0.3028 17.1166 53.1714 3.9930 5.3172 28.0406 8.8062 18.1886 17.2706 5.0774 11.3619 0.6903 48.5805 7.7345 69.0650 28.7747 12.8994 9.3802 7.4173 183.9934 44.1934 4.4664 0.1089 41.0128 89.8067 5.4820 17.5977 2.1400 10.1710 144.0243 41.8850 7.4894 126.2045 1.7407 2.4536 4.3138 2.0424 26.4958 5.1973 3.3553 5.7726 13.1026 10.3782 6.1473 4.6438 18.1903 18.5981 11.8555 17.2774 16.0684 29.8214 13.1909 5.2151 50.1659 41.3196 31.5840 19.8479 362.9615 42.4273 68.6687 13.2760 42.0121 1.1859 140.3544 14.4093 214.0449 27.8597 20.2222 35.0274 24.1035 14.5174 25.5893 24.3589 26.3638 15.7139 10.1423 19.3148 16.3708 3.2930 7.0221 34.3494 74.9909 69.8796 25.8449 23.2518 4.9200 5.6760 4.5237 35.6351 61.4805 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 -0.10 -0.03 -0.05 0.04 0.01 -0.01 -0.07 -0.07 -0.02 0.15 0.07 0.01 -0.10 -0.08 0.01 0.04 0.01 0.10 0.03 0.04 0.19 0.01 0.05 0.02 0.02 0.00 0.23 0.02 0.09 0.23 -0.04 -0.03 -0.02 0.11 0.04 -0.01 0.10 0.04 0.00 -0.06 -0.05 -0.03 0.10 0.02 -0.03 0.08 0.01 -0.06 0.01 0.00 -0.08 -0.03 -0.01 -0.04 0.02 -0.01 -0.08 -0.07 -0.02 -0.10 -0.05 -0.01 -0.05 -0.01 -0.01 -0.07 -0.05 -0.02 0.09 0.00 0.01 0.09 0.08 0.09 0.21 0.02 0.08 -0.03 0.06 0.01 0.30 0.00 0.10 0.21 0.05 0.15 0.22 0.01 0.07 0.21 -0.06 -0.07 0.29 -0.05 -0.02 0.21 -0.05 -0.06 0.00 0.01 -0.01 -0.01 0.10 0.04 -0.03 0.11 0.05 -0.03 0.10 0.03 -0.05 0.11 0.02 0.00 0.08 0.00 -0.04 0.09 0.02 -0.02 -0.12 -0.10 -0.02 0.06 0.00 -0.10 -0.10 -0.02 -0.06 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