Gaussian 09 GINC-KIMIK2074 CBGUSER 000250357 EM64L-G09RevD.01 10-Feb-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:19,17,18,15,16,11,12,13,14,21,10,7,8,22,20,9,23,1,6,3,2,4,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1/rA:35ClO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s2s7;s9;s7;s7;s8s11;s8s12;s10;s10;s15;s16;s17s18;s3s6;s20;s1s21;s4s5s22;s11;s12;s13;s14;s15;s16;s6;s17;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25769.inp" -scrdir="/scratch/" chk=000250357.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 000250357 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 9 20 23 35 23 8 20 30 9 11 12 13 14 10 15 16 13 24 14 25 26 27 17 28 18 29 19 31 19 32 33 21 22 34 23 1.7045 1.2148 1.2114 1.3662 1.0018 1.2075 1.4311 1.408 1.0253 1.4915 1.402 1.4062 1.4053 1.4129 1.4978 1.4017 1.4019 1.3941 1.0936 1.3912 1.0951 1.0957 1.0875 1.3972 1.0905 1.3977 1.0918 1.3995 1.0889 1.3986 1.089 1.0895 1.5004 1.3347 1.103 1.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 8 8 20 9 9 11 6 6 13 2 2 7 9 9 15 7 7 13 7 7 14 8 8 11 8 8 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 3 3 6 20 20 22 1 1 21 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 20 30 30 11 12 12 13 14 14 7 10 10 15 16 16 13 24 24 14 25 25 11 26 26 12 27 27 17 28 28 18 29 29 19 31 31 19 32 32 18 33 33 6 21 21 22 34 34 21 23 23 5 22 22 112.2375 125.778 115.7466 118.4379 122.151 118.3129 119.5089 122.4972 117.0175 120.4838 121.1806 121.0913 117.7281 120.9617 118.8694 120.1358 120.6808 120.0865 119.2311 120.6509 119.1037 120.245 119.3898 120.658 119.9522 119.2756 121.04 119.6834 119.8034 120.1235 120.0715 119.8535 119.6941 120.4507 120.0668 119.9306 120.0026 120.0038 119.906 120.0888 120.1273 119.9166 119.9557 124.2225 122.0593 113.6855 124.7505 113.5232 121.6336 122.6354 116.3005 121.0641 121.3743 110.9941 127.6316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 20 20 30 30 8 8 30 30 11 11 12 12 9 9 12 12 9 9 11 11 6 6 14 14 6 6 13 13 2 2 7 7 9 9 16 16 9 9 15 15 7 7 24 24 7 7 25 25 10 10 28 28 10 10 29 29 15 15 31 31 16 16 32 32 3 3 6 6 20 20 34 34 1 1 21 21 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 8 8 8 8 20 20 20 20 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 5 22 13 14 13 14 3 21 3 21 2 10 2 10 13 24 13 24 14 25 14 25 11 26 11 26 12 27 12 27 15 16 15 16 17 28 17 28 18 29 18 29 8 26 8 26 8 27 8 27 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 22 34 22 34 1 23 1 23 4 5 4 5 -0.5908 179.4169 -2.4336 178.0152 179.8395 0.2884 0.0835 178.0326 177.755 -4.2959 -153.3743 26.6897 24.7191 -155.2169 178.9599 -0.5834 0.8886 -178.6547 -179.3832 0.3922 -1.238 178.5374 -179.907 0.0683 -0.371 179.6043 179.5893 -0.0508 0.0286 -179.6116 -134.101 43.8094 45.8351 -136.2545 178.5471 -0.9951 0.663 -178.8792 -179.0778 0.4495 -1.1497 178.3776 -0.0926 179.932 179.4546 -0.5208 0.7799 -179.575 -178.993 0.6522 0.1599 -179.7699 179.7024 -0.2274 0.8126 -179.6147 -178.7111 0.8617 -0.4964 179.7436 179.4333 -0.3267 0.0081 179.768 -179.5638 0.1961 -118.1821 58.3531 63.8188 -119.646 -3.5819 176.4034 -179.8502 0.1351 11.2917 -168.7001 -168.6945 11.3138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 10701 LenP2D= 33662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.19D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00471 0.00841 0.01119 0.01436 0.01521 0.01575 0.01676 0.01779 0.01783 0.01904 0.01989 0.02004 0.02050 0.02060 0.02082 0.02092 0.02096 0.02103 0.02104 0.02108 0.02111 0.02113 0.02114 0.02126 0.02135 0.02139 0.02871 0.02944 0.04087 0.04375 0.05961 0.14485 0.15854 0.15948 0.15992 0.15999 0.16000 0.16001 0.16007 0.16015 0.16036 0.16051 0.16060 0.20370 0.21707 0.21998 0.22013 0.22119 0.22955 0.23268 0.23470 0.24098 0.24656 0.24952 0.24974 0.25006 0.25166 0.25271 0.25665 0.28547 0.30616 0.32535 0.32981 0.33347 0.33785 0.34233 0.34268 0.34544 0.34620 0.34783 0.34887 0.34936 0.35035 0.35175 0.36313 0.37681 0.40967 0.41341 0.41667 0.41804 0.42396 0.42924 0.44259 0.44507 0.44813 0.45474 0.45744 0.45783 0.46022 0.46417 0.47196 0.48131 0.51636 0.57093 0.61677 0.84379 0.97276 0.99869 RFO step: Lambda=-6.34907995D-08. 1 2 0.00096127 0.00000053 0.00000034 0.00000006 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 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 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 3.44960 2.40685 2.40576 2.62321 1.88075 2.36769 2.67973 2.63077 1.94027 2.83602 2.68441 2.68874 2.68773 2.69512 2.84135 2.68641 2.68596 2.66162 2.06842 2.64606 2.06844 2.06114 2.07352 2.66863 2.06920 2.66200 2.06929 2.67228 2.07016 2.67686 2.07006 2.07076 2.82866 2.57728 2.07676 2.83150 1.90856 2.23453 2.01691 2.03174 2.15408 2.06040 2.06652 2.15792 2.03900 2.08624 2.08714 2.08976 2.10628 2.14130 2.05995 2.07996 2.12163 2.09003 2.07094 2.10806 2.06477 2.11034 2.08302 2.08532 2.11484 2.10056 2.09031 2.09231 2.09894 2.09437 2.08924 2.10288 2.06479 2.11549 2.09692 2.09113 2.09512 2.09489 2.09385 2.09443 2.09246 2.09499 2.09570 2.16345 2.05902 2.06072 2.35370 1.93676 1.99273 2.16699 2.02525 2.09095 2.15256 1.97390 2.15672 0.00137 -3.14014 -0.01693 3.13219 3.12473 -0.00933 -0.00031 -3.14116 3.14121 0.00036 -2.65095 0.49016 0.41842 -2.72365 3.08256 -0.02144 0.01342 -3.09058 -3.09975 0.03511 -0.02668 3.10819 3.13183 -0.01426 -0.01749 3.11961 3.13885 0.00072 0.00447 -3.13367 -2.59658 0.47689 0.54549 -2.66422 3.08320 -0.02008 0.01047 -3.09280 -3.10125 0.03353 -0.02532 3.10947 0.00848 -3.12855 3.11288 -0.02415 0.01797 -3.12708 -3.11671 0.02142 0.01059 -3.12572 3.11398 -0.02233 0.01903 -3.12772 -3.11555 0.02089 -0.01706 3.13325 3.11924 -0.01363 0.00228 3.13515 -3.13415 -0.00128 3.14141 -0.00007 -0.00089 3.14082 -0.00046 3.14134 3.14102 -0.00037 0.00011 -3.14141 3.14151 -0.00001 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00010 -0.00004 -0.00005 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00020 -0.00010 -0.00010 0.00005 -0.00002 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00008 0.00027 0.00021 -0.00003 -0.00009 -0.00012 -0.00016 0.00019 0.00014 -0.00012 -0.00017 -0.00008 -0.00013 -0.00002 -0.00003 -0.00006 -0.00007 0.00004 0.00001 0.00008 0.00004 0.00001 -0.00004 0.00007 0.00002 0.00001 0.00002 -0.00005 -0.00003 0.00009 0.00019 0.00015 0.00025 0.00001 -0.00001 -0.00009 -0.00011 0.00000 -0.00004 0.00010 0.00006 -0.00002 0.00004 -0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00004 0.00004 0.00006 -0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00003 -0.00004 0.00002 -0.00005 0.00001 -0.00106 -0.00089 -0.00102 -0.00085 0.00020 0.00018 0.00002 0.00000 0.00021 0.00031 0.00023 0.00033 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00003 -0.00001 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00002 0.00001 0.00005 0.00001 0.00007 0.00002 -0.00009 -0.00006 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00007 0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00010 -0.00007 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00005 -0.00006 0.00000 0.00001 -0.00008 0.00000 -0.00004 -0.00004 -0.00008 -0.00023 -0.00019 -0.00019 -0.00014 0.00069 0.00048 0.00035 0.00014 -0.00028 -0.00032 0.00006 0.00002 0.00021 0.00026 -0.00012 -0.00007 -0.00008 -0.00017 -0.00003 -0.00012 0.00001 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0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00005 -0.00003 0.00028 -0.00014 -0.00014 0.00009 -0.00001 -0.00008 0.00005 -0.00009 0.00003 -0.00001 0.00000 0.00027 0.00017 -0.00007 -0.00017 -0.00035 -0.00035 -0.00001 0.00000 0.00057 0.00031 0.00027 0.00001 -0.00030 -0.00035 0.00000 -0.00005 0.00025 0.00026 -0.00004 -0.00002 -0.00007 -0.00021 0.00004 -0.00010 0.00002 -0.00003 -0.00008 -0.00013 -0.00053 -0.00076 -0.00027 -0.00050 -0.00013 -0.00017 0.00011 0.00006 0.00006 0.00018 -0.00016 -0.00004 0.00000 0.00015 0.00004 0.00019 0.00008 0.00013 0.00006 0.00012 0.00001 0.00000 0.00006 0.00005 0.00009 0.00010 -0.00003 -0.00003 -0.00008 0.00003 -0.00007 0.00004 0.00003 -0.00008 0.00002 -0.00009 -0.00138 -0.00105 -0.00138 -0.00105 0.00012 0.00034 -0.00022 0.00000 -0.00028 -0.00028 -0.00048 -0.00048 3.44960 2.40678 2.40577 2.62322 1.88076 2.36772 2.67973 2.63077 1.94026 2.83611 2.68439 2.68870 2.68775 2.69512 2.84138 2.68641 2.68596 2.66163 2.06843 2.64609 2.06843 2.06113 2.07353 2.66864 2.06919 2.66199 2.06929 2.67227 2.07017 2.67686 2.07006 2.07076 2.82871 2.57726 2.07679 2.83161 1.90858 2.23461 2.01693 2.03164 2.15403 2.06039 2.06656 2.15797 2.03898 2.08621 2.08708 2.08979 2.10631 2.14133 2.05990 2.07997 2.12161 2.09003 2.07095 2.10803 2.06488 2.11026 2.08303 2.08533 2.11482 2.10059 2.09028 2.09231 2.09891 2.09439 2.08925 2.10289 2.06478 2.11550 2.09693 2.09112 2.09512 2.09488 2.09387 2.09442 2.09246 2.09500 2.09569 2.16353 2.05897 2.06068 2.35397 1.93662 1.99259 2.16708 2.02524 2.09087 2.15262 1.97381 2.15676 0.00137 -3.14014 -0.01666 3.13236 3.12466 -0.00950 -0.00066 -3.14150 3.14120 0.00036 -2.65038 0.49047 0.41870 -2.72364 3.08226 -0.02179 0.01342 -3.09063 -3.09950 0.03537 -0.02671 3.10816 3.13176 -0.01446 -0.01745 3.11951 3.13887 0.00068 0.00439 -3.13380 -2.59712 0.47613 0.54522 -2.66472 3.08307 -0.02025 0.01058 -3.09274 -3.10119 0.03371 -0.02547 3.10943 0.00848 -3.12840 3.11292 -0.02396 0.01805 -3.12696 -3.11665 0.02153 0.01060 -3.12573 3.11404 -0.02229 0.01912 -3.12762 -3.11558 0.02086 -0.01714 3.13328 3.11917 -0.01359 0.00231 3.13507 -3.13413 -0.00137 3.14003 -0.00111 -0.00227 3.13977 -0.00034 -3.14151 3.14080 -0.00037 -0.00018 3.14150 3.14102 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.004564 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.549115e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 9 20 23 35 23 8 20 30 9 11 12 13 14 10 15 16 13 24 14 25 26 27 17 28 18 29 19 31 19 32 33 21 22 34 23 1.8255 1.2736 1.2731 1.3881 0.9952 1.2529 1.4181 1.3921 1.0267 1.5008 1.4205 1.4228 1.4223 1.4262 1.5036 1.4216 1.4214 1.4085 1.0946 1.4002 1.0946 1.0907 1.0973 1.4122 1.095 1.4087 1.095 1.4141 1.0955 1.4165 1.0954 1.0958 1.4969 1.3638 1.099 1.4984 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 8 8 20 9 9 11 6 6 13 2 2 7 9 9 15 7 7 13 7 7 14 8 8 11 8 8 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 3 3 6 20 20 22 1 1 21 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 20 30 30 11 12 12 13 14 14 7 10 10 15 16 16 13 24 24 14 25 25 11 26 26 12 27 27 17 28 28 18 29 29 19 31 31 19 32 32 18 33 33 6 21 21 22 34 34 21 23 23 5 22 22 109.3526 128.0291 115.5606 116.4103 123.4199 118.0522 118.4027 123.6395 116.8263 119.5329 119.5846 119.7344 120.681 122.6877 118.0265 119.1727 121.5602 119.7497 118.656 120.783 118.3025 120.9134 119.3482 119.4799 121.1714 120.3533 119.7661 119.8803 120.2602 119.9987 119.7049 120.4863 118.3037 121.2088 120.1448 119.8131 120.0414 120.0283 119.969 120.002 119.8892 120.0341 120.0749 123.9567 117.973 118.0703 134.8569 110.9682 114.1749 124.1593 116.0382 119.8025 123.3327 113.0961 123.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 20 20 30 30 8 8 30 30 11 11 12 12 9 9 12 12 9 9 11 11 6 6 14 14 6 6 13 13 2 2 7 7 9 9 16 16 9 9 15 15 7 7 24 24 7 7 25 25 10 10 28 28 10 10 29 29 15 15 31 31 16 16 32 32 3 3 6 6 20 20 34 34 1 1 21 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 23 23 8 8 8 8 20 20 20 20 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 5 22 13 14 13 14 3 21 3 21 2 10 2 10 13 24 13 24 14 25 14 25 11 26 11 26 12 27 12 27 15 16 15 16 17 28 17 28 18 29 18 29 8 26 8 26 8 27 8 27 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 22 34 22 34 1 23 1 23 4 5 4 0.0787 -179.9168 -0.9703 179.4614 179.034 -0.5344 -0.0179 -179.975 179.9778 0.0208 -151.8884 28.0842 23.974 -156.0535 176.6176 -1.2285 0.7689 -177.0772 -177.6026 2.0117 -1.5284 178.0859 179.4405 -0.8168 -1.0022 178.7406 179.8429 0.041 0.2559 -179.546 -148.7733 27.3237 31.2542 -152.6488 176.6542 -1.1505 0.6001 -177.2046 -177.6886 1.9212 -1.4505 178.1593 0.4857 -179.2526 178.3546 -1.3837 1.0296 -179.1687 -178.5745 1.2271 0.6069 -179.0908 178.4181 -1.2796 1.0905 -179.205 -178.5078 1.1967 -0.9777 179.5221 178.7194 -0.7808 0.1309 179.6309 -179.5735 -0.0735 179.9896 -0.0037 -0.0507 179.9559 -0.0262 -180.0144 179.967 -0.0212 0.006 180.0106 179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.6391999999998 AuxInfo=1/0/N:19,17,18,15,16,11,12,13,14,21,10,7,8,22,20,9,23,1,6,3,2,4,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1/rA:35ClO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s2s7;s9;s7;s7;s8s11;s8s12;s10;s10;s15;s16;s17s18;s3s6;s20;s1s21;s4s5s22;s11;s12;s13;s14;s15;s16;s6;s17;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.917819 0.000000 4.000034 7.558094 0.000000 2.762805 11.488590 5.673461 0.000000 3.876522 11.497823 5.185805 2.245494 0.000000 3.205047 6.397446 2.316985 5.351953 5.151684 0.000000 6.825441 2.361376 5.226579 9.390441 9.379978 4.229157 0.000000 4.313607 5.006377 2.930265 6.696321 6.581636 1.431051 2.799177 0.000000 8.241242 1.214762 6.625962 10.847288 10.869428 5.719164 1.491451 4.289990 0.000000 8.994747 2.366074 7.076298 11.635422 11.700159 6.594446 2.558649 5.185922 1.497822 0.000000 6.426140 3.593195 4.155911 8.906587 8.774858 3.746243 1.401972 2.416884 2.532860 2.994231 0.000000 6.148042 2.836265 5.282697 8.670679 8.739471 3.703746 1.406195 2.419544 2.488217 3.797814 2.425905 0.000000 5.235079 4.761499 2.817459 7.602064 7.402156 2.486727 2.429725 1.405329 3.809196 4.371800 1.394088 2.806118 0.000000 4.886244 4.213194 4.322293 7.322945 7.363091 2.425085 2.430568 1.412868 3.777274 4.958671 2.806229 1.391242 2.446561 0.000000 8.623060 3.516828 6.843078 11.300078 11.549702 6.585271 3.075906 5.267562 2.523545 1.401656 3.164428 4.267615 4.372820 5.229320 0.000000 10.306948 2.932118 8.109489 12.903455 12.839174 7.757646 3.717648 6.352891 2.497303 1.401923 4.071888 4.946223 5.459193 6.142473 2.429630 0.000000 9.645552 4.702799 7.688276 12.287053 12.555791 7.734234 4.426272 6.478100 3.801431 2.421480 4.311522 5.656246 5.450875 6.570675 1.397204 2.799974 0.000000 11.171110 4.286799 8.826724 13.769991 13.744529 8.748717 4.892061 7.382998 3.785096 2.422766 5.010670 6.183122 6.349746 7.315645 2.801492 1.397714 2.424759 0.000000 10.871823 5.012463 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AuxInfo=1/0/N:19,17,18,15,16,11,12,13,14,21,10,7,8,22,20,9,23,1,6,3,2,4,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1/rA:35ClO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s2s7;s9;s7;s7;s8s11;s8s12;s10;s10;s15;s16;s17s18;s3s6;s20;s1s21;s4s5s22;s11;s12;s13;s14;s15;s16;s6;s17;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.745608 0.000000 4.734223 7.691430 0.000000 2.867328 11.523182 6.044665 0.000000 4.019902 11.705157 4.927686 2.325551 0.000000 3.161245 6.428986 2.353438 5.436251 5.288726 0.000000 6.958480 2.400381 5.341599 9.595557 9.531440 4.265286 0.000000 4.356658 5.061381 2.977471 6.817839 6.688426 1.418052 2.849220 0.000000 8.373993 1.273649 6.758799 11.060225 11.031051 5.762630 1.500755 4.348023 0.000000 9.529793 2.404698 7.315006 12.115962 11.876259 6.719532 2.610711 5.316764 1.503580 0.000000 6.799875 3.664511 4.255535 9.203010 8.813361 3.768152 1.420530 2.443424 2.572647 3.110828 0.000000 5.952129 2.845087 5.369519 8.719738 8.964678 3.716578 1.422820 2.452145 2.506999 3.852689 2.442358 0.000000 5.640554 4.830538 2.896650 7.891563 7.411613 2.503662 2.469022 1.422286 3.862220 4.507852 1.408468 2.835015 0.000000 4.577336 4.226840 4.381168 7.322816 7.597228 2.422870 2.454452 1.426198 3.805290 5.039322 2.815718 1.400237 2.461034 0.000000 9.590232 3.653108 6.988496 12.037982 11.630855 6.686302 3.111435 5.369671 2.567175 1.421587 3.162083 4.374476 4.415154 5.342327 0.000000 10.797142 2.861713 8.551060 13.404919 13.163020 8.005057 3.839789 6.596652 2.507861 1.421351 4.356929 5.011065 5.764772 6.266858 2.451731 0.000000 10.882775 4.815394 7.968232 13.242897 12.697558 7.929210 4.507681 6.662138 3.852986 2.457327 4.412569 5.786642 5.600917 6.730625 1.412177 2.826161 0.000000 11.954277 4.247640 9.358907 14.489648 14.105541 9.061909 5.034017 7.678921 3.812461 2.456860 5.326790 6.279131 6.708140 7.481497 2.829262 1.408669 2.450035 0.000000 11.995781 5.057493 9.099292 14.417343 13.892288 9.030772 5.306482 7.709518 4.340499 2.838735 5.351575 6.607367 6.640178 7.683272 2.449419 2.447047 1.414108 1.416531 0.000000 3.473810 7.554723 1.273073 5.047279 4.346756 1.392143 5.276630 2.526125 6.765478 7.544508 4.468105 4.966367 3.064905 3.759773 7.349309 8.821934 8.466639 9.763722 9.606913 0.000000 2.826329 8.886877 2.376760 3.668203 2.872433 2.477859 6.671910 3.842437 8.170366 9.007923 5.947265 6.193789 4.551137 4.874197 8.810221 10.292515 9.924708 11.252745 11.088134 1.496862 0.000000 1.825450 9.445055 3.702937 2.409121 2.427173 3.124877 7.374188 4.538980 8.864642 9.838463 6.858770 6.659320 5.516255 5.268121 9.726488 11.129547 10.910588 12.170436 12.073078 2.642065 1.363836 0.000000 2.824662 10.940732 4.813816 1.388141 1.252927 4.607046 8.866059 6.024540 10.358737 11.311346 8.306161 8.154368 6.939634 6.760600 11.156379 12.604098 12.304483 13.622892 13.487313 3.948249 2.477189 1.498367 0.000000 7.764592 3.999482 4.680469 10.047606 9.465698 4.655842 2.181525 3.429190 2.806664 2.815169 1.094563 3.437592 2.158808 3.909833 2.686490 3.927876 3.727962 4.692577 4.611506 5.143085 6.639895 7.664369 9.067831 0.000000 6.431718 2.524940 6.411341 9.272939 9.735441 4.597274 2.167782 3.450674 2.672308 4.109408 3.427589 1.094569 3.929208 2.175666 4.817656 5.104085 6.203571 6.428318 6.898499 5.914532 7.047074 7.365890 8.841094 4.333878 0.000000 5.879641 5.789412 2.182631 7.815005 7.018959 2.754347 3.460423 2.177014 4.751625 5.178842 2.182597 3.925558 1.090709 3.447281 4.905722 6.384198 5.919567 7.182798 6.982206 2.780876 4.254658 5.405955 6.724827 2.498169 5.019665 0.000000 3.922601 4.888263 4.889275 6.767568 7.363661 2.629581 3.446873 2.189028 4.673462 5.984687 3.912975 2.166909 3.454796 1.097257 6.329283 7.174940 7.724027 8.427705 8.670205 4.019055 4.849650 4.952025 6.396533 5.007057 2.509316 4.353016 0.000000 8.760302 3.977122 6.199610 11.150158 10.737771 5.892229 2.825711 4.650043 2.799188 2.185501 2.705478 3.952768 3.754848 4.723043 1.094973 3.446164 2.173865 3.923835 3.439031 6.525227 7.952506 8.857736 10.267597 2.437641 4.526599 4.235824 5.695576 0.000000 10.941165 2.552703 8.999724 13.607833 13.485871 8.281119 4.088560 6.873544 2.672115 2.166848 4.793742 5.090324 6.173217 6.399232 3.434780 1.095019 3.920757 2.186767 3.447674 9.179990 10.622064 11.387021 12.870485 4.502927 5.023926 6.868000 7.228719 4.339040 0.000000 2.278100 6.731932 3.233580 4.837970 5.116861 1.026745 4.762589 2.078819 6.222315 7.311582 4.522228 3.926176 3.386782 2.528550 7.366192 8.587650 8.660063 9.714195 9.748870 2.064904 2.584520 2.746143 4.233855 5.491404 4.624132 3.762046 2.281647 6.573169 8.787934 0.000000 11.113584 5.767998 8.013093 13.345913 12.690090 8.172058 5.176385 7.005701 4.738494 3.448343 4.900931 6.405049 5.918626 7.207816 2.175452 3.921510 1.095482 3.443370 2.179645 8.586254 10.002562 11.026503 12.367097 4.205002 6.896614 6.102587 8.193237 2.499506 5.015955 8.935314 0.000000 12.920015 4.915862 10.338566 15.473538 15.097018 10.045003 5.975445 8.656330 4.681140 3.448392 6.307745 7.182437 7.692312 8.420018 3.924691 2.173928 3.442743 1.095429 2.181359 10.752851 12.243108 13.158172 14.613148 5.661105 7.255501 8.157523 9.344527 5.019237 2.523370 10.686163 4.348784 0.000000 12.988015 6.126601 9.919143 15.353224 14.742128 9.995198 6.380074 8.704523 5.436138 3.934530 6.345094 7.687049 7.587191 8.736393 3.441864 3.439729 2.179827 2.182447 1.095798 10.499432 11.973805 12.998115 14.388342 5.542065 7.984771 7.842772 9.730053 4.342724 4.356032 10.742035 2.511031 2.513417 0.000000 3.791432 9.701019 2.489207 3.939570 2.449090 3.400183 7.422648 4.667723 8.906559 9.628875 6.544908 7.089014 5.137507 5.823030 9.337964 10.897799 10.360202 11.776092 11.532391 2.150738 1.098973 2.072533 2.575846 7.106134 7.997086 4.625238 5.891813 8.480239 11.280006 3.653379 10.362027 12.763288 12.362371 0.000000 3.861169 12.506932 6.770336 0.995248 2.408845 6.361644 10.556038 7.758203 12.027701 13.061227 10.118511 9.704174 8.784707 8.305758 12.951997 14.352997 14.132945 15.419752 15.320077 5.862630 4.419338 3.268967 1.957828 10.933155 10.267035 8.642995 7.762335 12.052968 14.568030 5.808237 14.203547 16.406573 16.240053 4.493974 0.000000 0.7799093 0.0715169 0.0667336 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 10505 LenP2D= 33021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 240 240 240 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1468.87120033067 -1467.83259593895 1.038604391718 -1468.71099101792 -0.878395078963 -1467.22522439791 1.485766620011 -1469.32238370032 -2.097159302415 -1469.31107156933 0.011312130996 -1469.33473682110 -0.023665251777 -1469.33800632984 -0.003269508740 -1469.33829639464 -0.000290064798 -1469.33831720663 -0.000020811984 -1469.33832470199 -0.000007495363 -1469.33840715251 -0.000082450524 -1469.33841065397 -0.000003501457 -1469.33840796505 0.000002688926 -1469.33841206255 -0.000004097502 -1469.33841220513 -0.000000142586 -1469.33841221097 -0.000000005833 -1469.33841221112 -0.000000000154 -1469.33841221114 -0.000000000023 -1469.33841221112 0.000000000029 -1469.33841221 20 1.464592085919e+03 -7.060052904169e+03 2.320871581220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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. 9.50510823e-01 -4.08817100e-01 3.54826953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -0.022345538 -0.024630097 0.044058523 -0.030805949 0.062014078 0.039976530 -0.027048503 -0.039670159 -0.058250282 0.014447099 -0.016310678 0.022778309 0.027718606 0.040437460 -0.051996650 -0.007302942 -0.002255160 -0.004408013 -0.008013818 -0.000314338 0.003829013 0.021700876 0.001596577 0.002153904 0.025287788 -0.052320612 -0.034258402 0.005410225 0.007821607 0.001371779 -0.004143431 -0.005224622 -0.005036870 -0.000405685 0.007191406 0.009445012 0.002117493 -0.008533576 -0.015295760 -0.000811069 0.001072751 0.000367624 0.007737652 -0.004919293 0.001880850 -0.006103272 0.007852322 -0.000690184 0.001937412 -0.010087870 0.002011455 -0.008196294 0.005049887 -0.004026397 -0.006425157 -0.008796711 -0.004047746 0.022636566 0.042331043 0.059815286 -0.012712533 0.014231513 -0.024975263 0.030638427 0.014311062 -0.019948846 -0.023377341 -0.025641775 0.030145084 -0.000318662 -0.000221921 -0.000155183 -0.001231792 -0.000396089 -0.000470786 -0.000394653 0.002709102 0.004109222 0.005146615 0.002076028 0.003393455 0.002980835 -0.000742252 0.001294493 0.000450687 0.002539996 0.000351202 0.000860312 -0.001771406 -0.002753386 0.000831757 -0.004446903 0.000734502 -0.003650179 0.001071793 -0.002347279 -0.002568795 -0.003045917 -0.001650695 0.003823502 -0.004556570 0.005182948 -0.007870238 0.001579325 -0.002587450 0.062014078 0.019122925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.36707072155 -1469.36707860071 -0.000007879152 -1469.36707823604 0.000000364668 -1469.36707867239 -0.000000436356 -1469.36707869038 -0.000000017984 -1469.36707869767 -0.000000007288 -1469.36707869839 -0.000000000722 -1469.36707869846 -0.000000000072 -1469.36707869846 0.000000000001 -1469.36707870 9 1.463268744802e+03 -6.987366090073e+03 2.285176873720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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 O O O 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0.83103 0.92109 -0.11691 0.11076 -0.12066 1.17459 0.81369 0.78617 0.40945 0.92719 0.80467 0.74544 0.06352 0.10639 0.16551 1.17437 0.81387 0.75336 0.45655 0.90011 0.90406 0.79872 -0.09010 -0.19220 0.18604 1.17440 0.81390 0.75271 0.58942 0.93507 0.77450 0.89629 0.08448 0.21350 0.12921 1.17440 0.81399 0.75499 0.56118 0.92092 0.78005 0.90501 0.04972 0.19631 0.19141 1.17434 0.81403 0.75043 0.56511 0.91492 0.80267 0.90925 0.02940 0.22075 0.17645 1.17433 0.81406 0.74531 0.57869 0.93529 0.81438 0.88021 0.16456 0.22256 0.12938 1.17440 0.81397 0.75431 0.56474 0.92723 0.90920 0.76922 0.18851 0.04775 0.22266 1.17441 0.81400 0.75562 0.56089 0.89064 0.94902 0.76270 0.06293 0.20005 0.18982 1.17441 0.81414 0.75504 0.52595 0.89588 0.93355 0.77673 -0.01368 0.16069 0.21368 1.17441 0.81413 0.75485 0.53457 0.92187 0.90645 0.77756 0.15352 -0.02153 0.21589 1.17444 0.81414 0.75841 0.53689 0.91019 0.91505 0.76817 0.08763 0.04068 0.22375 1.17449 0.81414 0.79064 0.22072 0.89310 0.78530 0.82612 0.04140 0.14497 0.09601 1.17443 0.81390 0.75989 0.57120 0.91573 0.77734 0.90157 0.04616 0.15718 0.05760 1.17453 0.81384 0.75108 0.67482 0.89885 0.82621 0.79845 0.07692 0.18130 -0.00701 1.17460 0.81400 0.80678 0.17928 0.89072 0.76087 0.80010 0.09980 0.14211 0.09242 0.51441 0.21472 0.51011 0.21438 0.50462 0.18263 0.51447 0.25458 0.51540 0.21760 0.51117 0.21752 0.48653 0.20527 0.51538 0.25198 0.51534 0.25155 0.51538 0.25108 0.49574 0.21941 0.46921 0.13238 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 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 -0.016366 -0.228429 -0.252168 -0.400497 -0.218778 -0.433748 0.315915 0.484987 0.003386 0.295219 -0.363476 -0.347973 -0.357357 -0.458769 -0.371983 -0.360072 -0.236394 -0.231723 -0.229350 0.213106 -0.174992 -0.189007 0.239325 0.270875 0.275506 0.312752 0.230952 0.267001 0.271310 0.308198 0.232642 0.233113 0.233543 0.284847 0.398407 0.00000 8.42815564e-01 -3.90401184e-01 4.48889869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1422 -0.9923 1.1410 2.6221 -108.2448 -140.4231 -146.2651 18.4263 24.6304 -3.0553 23.3996 -8.7788 -14.6208 18.4263 24.6304 -3.0553 52.5265 -53.3753 -101.1806 -41.1504 -16.5062 -25.8400 -28.3698 -3.8504 -47.2097 -10.1967 -13529.5003 -928.5933 -1063.5279 93.2151 869.0814 -387.9617 -328.9257 -295.2152 -324.0725 -3024.9220 -3341.7454 -346.8415 -192.9038 -27.1601 -130.4220 0 -1469.3670787 7.124E-9 1.674E-5 17.3970004,-6.5267984,-10.870202,13.6995029,18.3121203,-2.2715117 C01 [X(C17H12Cl1N1O4)] 0.8428156 -0.3904012 0.4488899 @ 0.000021143 0.000006771 0.000013431 0.000023325 -0.000035606 -0.000046295 0.000016371 -0.000007616 -0.000016352 -0.000012466 0.000008296 0.000017094 0.000009641 -0.000016078 -0.000017266 -0.000022149 -0.000007108 0.000016459 0.000064432 -0.000011599 0.000004947 0.000022623 0.000020458 0.000000209 -0.000054556 0.000041197 0.000054365 -0.000009531 -0.000004746 -0.000030625 -0.000018547 0.000012551 -0.000002312 -0.000046106 -0.000001684 -0.000005587 -0.000009700 -0.000014899 0.000000430 0.000001238 0.000001991 -0.000009726 0.000011300 -0.000001892 0.000005768 0.000003993 -0.000003670 0.000012436 -0.000007985 0.000004056 -0.000003061 -0.000001920 0.000006601 0.000000373 0.000006682 -0.000004402 -0.000008106 -0.000018788 -0.000009060 -0.000007821 -0.000000670 0.000028692 0.000034795 -0.000025423 -0.000005030 0.000009815 0.000020292 0.000003571 -0.000009904 -0.000001362 -0.000006627 0.000003241 0.000012464 0.000000163 0.000002104 -0.000004835 0.000009944 0.000001714 0.000003110 -0.000003922 0.000003089 -0.000001302 0.000001746 -0.000005905 0.000000530 0.000000725 -0.000004013 0.000000525 -0.000007319 -0.000009661 0.000001213 -0.000001612 -0.000000923 0.000000470 -0.000001381 -0.000005667 -0.000001193 -0.000000312 -0.000001230 0.000008269 -0.000002474 -0.000000509 0.000008911 0.000000275 0.000004692 317.6391999999998 AuxInfo=1/0/N:19,17,18,15,16,11,12,13,14,21,10,7,8,22,20,9,23,1,6,3,2,4,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1/rA:35ClO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s2s7;s9;s7;s7;s8s11;s8s12;s10;s10;s15;s16;s17s18;s3s6;s20;s1s21;s4s5s22;s11;s12;s13;s14;s15;s16;s6;s17;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000250357 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6391999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,11,12,13,14,21,10,7,8,22,20,9,23,1,6,3,2,4,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1/rA:35ClO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s2s7;s9;s7;s7;s8s11;s8s12;s10;s10;s15;s16;s17s18;s3s6;s20;s1s21;s4s5s22;s11;s12;s13;s14;s15;s16;s6;s17;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25143.inp" -scrdir="/scratch/" chk=000250357-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 000250357 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000038 0.028217 0.008801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.126557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.5534122029 262 612 262 85 85 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 35 35 35 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 0 317.6391999999998 AuxInfo=1/0/N:19,17,18,15,16,11,12,13,14,21,10,7,8,22,20,9,23,1,6,3,2,4,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1/rA:35ClO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s2s7;s9;s7;s7;s8s11;s8s12;s10;s10;s15;s16;s17s18;s3s6;s20;s1s21;s4s5s22;s11;s12;s13;s14;s15;s16;s6;s17;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.745607 0.000000 4.734223 7.691430 0.000000 2.867328 11.523182 6.044665 0.000000 4.019902 11.705156 4.927685 2.325550 0.000000 3.161245 6.428986 2.353438 5.436251 5.288725 0.000000 6.958479 2.400380 5.341600 9.595557 9.531440 4.265286 0.000000 4.356657 5.061381 2.977472 6.817839 6.688425 1.418052 2.849220 0.000000 8.373993 1.273649 6.758800 11.060225 11.031051 5.762630 1.500755 4.348024 0.000000 9.529793 2.404699 7.315006 12.115962 11.876258 6.719532 2.610711 5.316763 1.503580 0.000000 6.799875 3.664511 4.255536 9.203010 8.813361 3.768152 1.420530 2.443424 2.572647 3.110827 0.000000 5.952129 2.845086 5.369520 8.719738 8.964678 3.716579 1.422819 2.452145 2.506999 3.852689 2.442358 0.000000 5.640554 4.830537 2.896651 7.891563 7.411613 2.503662 2.469022 1.422286 3.862220 4.507851 1.408467 2.835014 0.000000 4.577335 4.226840 4.381169 7.322816 7.597227 2.422870 2.454452 1.426198 3.805290 5.039322 2.815718 1.400238 2.461034 0.000000 9.590232 3.653108 6.988497 12.037983 11.630855 6.686302 3.111435 5.369672 2.567174 1.421587 3.162083 4.374477 4.415153 5.342328 0.000000 10.797141 2.861713 8.551060 13.404919 13.163019 8.005057 3.839789 6.596652 2.507860 1.421351 4.356929 5.011065 5.764771 6.266859 2.451731 0.000000 10.882775 4.815395 7.968233 13.242897 12.697558 7.929211 4.507682 6.662139 3.852987 2.457328 4.412570 5.786642 5.600917 6.730626 1.412178 2.826162 0.000000 11.954277 4.247641 9.358907 14.489648 14.105541 9.061909 5.034017 7.678922 3.812461 2.456861 5.326790 6.279131 6.708140 7.481497 2.829262 1.408669 2.450036 0.000000 11.995780 5.057493 9.099293 14.417343 13.892288 9.030772 5.306482 7.709518 4.340499 2.838735 5.351575 6.607367 6.640178 7.683273 2.449418 2.447047 1.414107 1.416531 0.000000 3.473810 7.554723 1.273073 5.047279 4.346756 1.392143 5.276630 2.526125 6.765479 7.544508 4.468105 4.966367 3.064905 3.759773 7.349309 8.821934 8.466639 9.763722 9.606913 0.000000 2.826329 8.886877 2.376759 3.668203 2.872433 2.477859 6.671910 3.842436 8.170366 9.007923 5.947264 6.193788 4.551137 4.874196 8.810221 10.292514 9.924708 11.252745 11.088133 1.496862 0.000000 1.825450 9.445055 3.702937 2.409121 2.427172 3.124878 7.374188 4.538980 8.864642 9.838463 6.858770 6.659321 5.516256 5.268121 9.726489 11.129547 10.910588 12.170436 12.073078 2.642065 1.363837 0.000000 2.824662 10.940731 4.813816 1.388141 1.252927 4.607046 8.866059 6.024540 10.358737 11.311345 8.306161 8.154368 6.939634 6.760599 11.156379 12.604098 12.304484 13.622892 13.487313 3.948249 2.477189 1.498367 0.000000 7.764592 3.999482 4.680469 10.047606 9.465697 4.655842 2.181526 3.429190 2.806664 2.815169 1.094563 3.437591 2.158807 3.909833 2.686490 3.927876 3.727963 4.692577 4.611506 5.143084 6.639894 7.664369 9.067830 0.000000 6.431718 2.524939 6.411341 9.272939 9.735441 4.597274 2.167782 3.450674 2.672308 4.109408 3.427588 1.094569 3.929208 2.175666 4.817656 5.104085 6.203572 6.428318 6.898499 5.914532 7.047074 7.365891 8.841094 4.333878 0.000000 5.879640 5.789412 2.182632 7.815005 7.018959 2.754348 3.460422 2.177014 4.751624 5.178841 2.182597 3.925558 1.090709 3.447280 4.905721 6.384197 5.919567 7.182798 6.982205 2.780876 4.254658 5.405956 6.724827 2.498168 5.019664 0.000000 3.922601 4.888262 4.889275 6.767568 7.363660 2.629580 3.446872 2.189027 4.673462 5.984686 3.912974 2.166909 3.454796 1.097256 6.329282 7.174939 7.724027 8.427705 8.670205 4.019055 4.849650 4.952026 6.396533 5.007056 2.509316 4.353015 0.000000 8.760302 3.977122 6.199611 11.150158 10.737771 5.892229 2.825711 4.650043 2.799188 2.185500 2.705478 3.952768 3.754847 4.723044 1.094972 3.446163 2.173865 3.923835 3.439031 6.525227 7.952505 8.857736 10.267597 2.437642 4.526599 4.235824 5.695575 0.000000 10.941164 2.552703 8.999725 13.607833 13.485871 8.281119 4.088560 6.873544 2.672114 2.166849 4.793742 5.090323 6.173217 6.399232 3.434780 1.095019 3.920758 2.186767 3.447675 9.179990 10.622064 11.387021 12.870484 4.502927 5.023926 6.867999 7.228718 4.339039 0.000000 2.278099 6.731932 3.233580 4.837970 5.116860 1.026746 4.762589 2.078819 6.222316 7.311582 4.522228 3.926177 3.386783 2.528550 7.366193 8.587650 8.660065 9.714195 9.748871 2.064905 2.584520 2.746143 4.233855 5.491404 4.624132 3.762047 2.281647 6.573170 8.787934 0.000000 11.113584 5.767999 8.013094 13.345914 12.690090 8.172059 5.176386 7.005702 4.738495 3.448343 4.900931 6.405050 5.918626 7.207816 2.175453 3.921511 1.095483 3.443371 2.179645 8.586254 10.002562 11.026504 12.367097 4.205003 6.896615 6.102587 8.193237 2.499506 5.015955 8.935316 0.000000 12.920014 4.915862 10.338567 15.473538 15.097018 10.045003 5.975445 8.656330 4.681140 3.448392 6.307745 7.182437 7.692312 8.420018 3.924691 2.173929 3.442743 1.095429 2.181359 10.752851 12.243108 13.158172 14.613148 5.661105 7.255501 8.157522 9.344526 5.019236 2.523371 10.686163 4.348784 0.000000 12.988014 6.126601 9.919143 15.353224 14.742128 9.995198 6.380075 8.704523 5.436138 3.934530 6.345093 7.687049 7.587190 8.736393 3.441864 3.439729 2.179826 2.182447 1.095798 10.499431 11.973804 12.998115 14.388341 5.542065 7.984770 7.842772 9.730052 4.342723 4.356032 10.742035 2.511030 2.513417 0.000000 3.791431 9.701018 2.489207 3.939570 2.449090 3.400182 7.422648 4.667723 8.906559 9.628875 6.544908 7.089014 5.137507 5.823029 9.337964 10.897799 10.360202 11.776092 11.532390 2.150738 1.098973 2.072533 2.575846 7.106133 7.997086 4.625238 5.891813 8.480239 11.280005 3.653379 10.362027 12.763287 12.362370 0.000000 3.861169 12.506931 6.770335 0.995247 2.408845 6.361643 10.556037 7.758203 12.027701 13.061226 10.118511 9.704174 8.784707 8.305757 12.951997 14.352996 14.132945 15.419751 15.320077 5.862631 4.419339 3.268967 1.957828 10.933154 10.267034 8.642995 7.762335 12.052968 14.568030 5.808236 14.203548 16.406573 16.240052 4.493975 0.000000 C17H12ClNO4 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 0 317.6391999999998 AuxInfo=1/0/N:19,17,18,15,16,11,12,13,14,21,10,7,8,22,20,9,23,1,6,3,2,4,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1/rA:35ClO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s2s7;s9;s7;s7;s8s11;s8s12;s10;s10;s15;s16;s17s18;s3s6;s20;s1s21;s4s5s22;s11;s12;s13;s14;s15;s16;s6;s17;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7799093 0.0715169 0.0667336 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= 13861 NPrTT= 71394 LenC2= 10505 LenP2D= 33021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1468.87876593695 -1467.35425740006 1.524508536888 -1468.52549585966 -1.171238459603 -1467.18852890433 1.336966955332 -1469.31053730855 -2.122008404224 -1469.28252041518 0.028016893370 -1469.35382343046 -0.071303015273 -1469.36604796251 -0.012224532051 -1469.36667624316 -0.000628280658 -1469.36685101719 -0.000174774028 -1469.36687522331 -0.000024206120 -1469.36707733363 -0.000202110312 -1469.36707686298 0.000000470643 -1469.36707773398 -0.000000870999 -1469.36708127918 -0.000003545200 -1469.36708218137 -0.000000902183 -1469.36708219605 -0.000000014686 -1469.36708219748 -0.000000001429 -1469.36708219750 -0.000000000018 -1469.36708219758 -0.000000000080 -1469.36708220 20 1.463268583878e+03 -6.987365706453e+03 2.285176628175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228124 IEndB= 228124 NGot= 402653184 MDV= 402510607 LenX= 402510607 LenY= 402441522 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652568 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= 650000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.29D+03 2.10D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.73D+02 2.54D+00. 105 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.55D+00 1.70D-01. 105 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.94D-03 4.46D-03. 95 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.55D-07 6.58D-05. 23 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.05D-11 5.91D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 6.09D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.404 -2.066 217.869 11.707 -0.774 104.076 713.204 -29.202 568.112 37.833 7.783 183.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3560.200S 2018-02-10T15:51:19.000+01:00 -100.75382 -18.84566 -18.80062 -18.76531 -18.75243 -14.06906 -10.08019 -10.04027 -10.02248 -9.99035 -9.97963 -9.97002 -9.92951 -9.92818 -9.92620 -9.92564 -9.92439 -9.92142 -9.92133 -9.91936 -9.91894 -9.91754 -9.91605 -9.23268 -7.05839 -7.04460 -7.04449 -1.05453 -0.97860 -0.97312 -0.94601 -0.89087 -0.84217 -0.79492 -0.78781 -0.74986 -0.71616 -0.69805 -0.69374 -0.68643 -0.66496 -0.62000 -0.58572 -0.58371 -0.56419 -0.55548 -0.53388 -0.51265 -0.50793 -0.49632 -0.47969 -0.47132 -0.44633 -0.43957 -0.43882 -0.42219 -0.41537 -0.41242 -0.40887 -0.40014 -0.39451 -0.39191 -0.38494 -0.37894 -0.37389 -0.36710 -0.36149 -0.35420 -0.34761 -0.34190 -0.32696 -0.32556 -0.32059 -0.31246 -0.31042 -0.30912 -0.28974 -0.27182 -0.26788 -0.24710 -0.23903 -0.23799 -0.23357 -0.22036 -0.20346 -0.14699 -0.10351 -0.06305 -0.06182 -0.05624 -0.04695 -0.03878 0.00006 0.01035 0.02377 0.06279 0.07638 0.08197 0.09326 0.09808 0.10517 0.11876 0.12344 0.13009 0.13702 0.14124 0.14308 0.14839 0.15049 0.15946 0.16244 0.17355 0.19037 0.19415 0.20690 0.21169 0.21660 0.22866 0.22894 0.23279 0.23986 0.24577 0.25316 0.25533 0.26304 0.26629 0.27644 0.28024 0.28590 0.28948 0.29610 0.30253 0.31626 0.31662 0.32237 0.32648 0.33280 0.33638 0.34716 0.34939 0.35029 0.35923 0.36129 0.36468 0.37188 0.37479 0.37850 0.38242 0.38603 0.38903 0.39721 0.40252 0.40489 0.41057 0.42076 0.42480 0.43073 0.43602 0.44974 0.45147 0.45675 0.46464 0.47895 0.48392 0.49330 0.49872 0.50636 0.52510 0.52997 0.54545 0.55513 0.56148 0.56926 0.57747 0.59615 0.60522 0.60928 0.61114 0.62292 0.63423 0.64636 0.65023 0.66207 0.66414 0.67299 0.68055 0.69753 0.71829 0.72659 0.73886 0.74772 0.76770 0.77024 0.79275 0.79815 0.80948 0.81705 0.84499 0.84912 0.87870 0.89914 0.90455 0.90509 0.91954 0.93285 0.94370 0.94976 0.95497 0.96132 0.98202 0.98927 1.02222 1.02837 1.03923 1.05029 1.07608 1.09694 1.11870 1.12254 1.13729 1.16807 1.18531 1.24156 1.25267 1.28855 1.31181 1.32458 1.36985 1.41383 1.46202 1.48451 1.53534 1.66058 1.67422 1.71906 5.83160 5.86357 5.92820 8.83450 22.22896 22.28836 22.40478 22.43142 22.50461 22.52347 22.54275 22.55501 22.55989 22.59394 22.63767 22.66397 22.66755 22.67849 22.71914 22.76427 22.76893 31.48268 41.42303 41.49769 41.53874 41.54652 217.74335 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 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 -0.016294 -0.228438 -0.252126 -0.400487 -0.218770 -0.433739 0.315584 0.485032 0.003521 0.295237 -0.363282 -0.347933 -0.357316 -0.458729 -0.372012 -0.360092 -0.236422 -0.231716 -0.229391 0.213004 -0.175002 -0.189135 0.239327 0.270866 0.275486 0.312706 0.230980 0.267002 0.271333 0.308206 0.232656 0.233113 0.233566 0.284854 0.398409 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 -0.016294 -0.228438 -0.252126 -0.002078 -0.218770 -0.125533 0.315584 0.485032 0.003521 0.295237 -0.092415 -0.072447 -0.044610 -0.227749 -0.105009 -0.088758 -0.003765 0.001397 0.004175 0.213004 0.109852 -0.189135 0.239327 0.00000 8.34778877e-01 1.09372863e-02 6.05971361e-01 4.50403702e+02 -2.06580999e+00 2.17869392e+02 1.17069164e+01 -7.73927687e-01 1.04075960e+02 -4.4687 -3.6322 -0.0018 -0.0008 -0.0007 1.5698 10.8672 21.4022 39.3395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3798 21.3750 39.3367 50.4550 52.0466 58.0315 66.9306 98.9180 116.1791 155.1749 162.2363 163.9112 208.5589 230.9281 243.2506 277.2092 308.9807 355.1642 376.8314 382.1349 397.8424 404.0962 414.9336 418.2197 435.2879 508.7303 534.7538 570.7275 599.3087 611.8515 613.6559 629.6603 652.4294 672.7066 676.8009 687.2383 705.5711 708.5871 721.9952 728.5677 754.5175 802.0849 845.5325 848.8652 861.8066 882.3439 914.4095 933.1459 933.7624 947.7603 967.1225 978.2014 988.4680 989.2789 1003.3491 1007.2320 1008.9319 1027.4612 1075.9865 1084.2388 1127.1476 1152.8905 1174.5194 1187.9028 1195.4668 1217.3452 1263.7294 1274.3338 1286.5589 1314.0994 1320.4663 1330.2659 1369.6419 1383.0441 1421.9331 1433.0918 1477.0306 1495.0209 1507.2366 1538.4967 1566.1533 1586.0548 1593.6857 1607.4060 1609.9941 1620.4856 1625.3653 3120.3766 3128.6109 3130.6665 3138.5886 3149.4360 3154.1769 3159.4902 3163.1594 3169.6314 3199.1034 3447.1647 3530.3124 9.9191 8.3064 6.1536 5.9690 6.8042 8.0113 7.7147 4.7833 6.9308 6.3073 11.0714 6.5115 5.5363 7.4206 12.6329 6.4914 5.6427 7.3384 8.1042 7.6167 4.8308 2.9264 13.4826 3.1072 4.3296 3.8304 5.0832 4.6602 4.9951 1.2351 6.4571 6.8926 6.6802 2.8876 4.5965 4.8350 1.6830 1.4998 5.3688 5.0112 2.8347 2.5423 3.5310 1.6466 1.2886 1.5458 5.2895 1.4317 9.6610 1.4769 4.9228 1.4258 1.5577 4.0653 1.3347 1.3229 2.7724 2.1490 2.1131 1.5868 1.3595 3.1399 1.0571 1.1209 1.1737 4.4685 1.6500 1.6148 3.4747 1.5102 1.3434 2.6513 4.7973 8.6319 4.3185 2.2758 2.2288 2.6627 3.0823 5.8891 7.4614 5.2957 3.1475 6.0226 7.2105 6.8219 7.4101 1.0900 1.0851 1.0876 1.0881 1.0923 1.0911 1.0958 1.0948 1.1012 1.0948 1.0775 1.0644 0.0006 0.0022 0.0056 0.0090 0.0109 0.0159 0.0204 0.0276 0.0551 0.0895 0.1717 0.1031 0.1419 0.2332 0.4404 0.2939 0.3174 0.5454 0.6780 0.6553 0.4505 0.2816 1.3677 0.3202 0.4833 0.5841 0.8564 0.8944 1.0571 0.2724 1.4326 1.6101 1.6754 0.7699 1.2405 1.3454 0.4936 0.4437 1.6489 1.5672 0.9508 0.9636 1.4874 0.6991 0.5639 0.7090 2.6058 0.7345 4.9630 0.7816 2.7129 0.8038 0.8967 2.3441 0.7917 0.7907 1.6627 1.3366 1.4414 1.0991 1.0176 2.4589 0.8592 0.9319 0.9883 3.9016 1.5525 1.5451 3.3887 1.5365 1.3801 2.7643 5.3023 9.7281 5.1445 2.7538 2.8649 3.5064 4.1256 8.2128 10.7830 7.8489 4.7101 9.1682 11.0120 10.5547 11.5339 6.2528 6.2577 6.2805 6.3154 6.3836 6.3958 6.4447 6.4542 6.5184 6.6012 7.5436 7.8161 0.1658 0.4464 2.0370 1.9023 4.1387 3.1474 0.1187 2.3361 1.3632 5.6472 0.2396 1.7895 0.5542 1.4351 1.3523 0.2529 8.0067 3.8884 21.2526 6.0595 14.2883 2.5077 0.5515 1.0408 4.5828 14.6801 16.3703 15.3789 80.4907 111.6339 0.4400 6.1390 29.6606 31.4755 35.3590 17.8822 80.8579 2.7714 53.0055 11.1197 44.3801 10.7857 15.0395 17.3607 14.0811 52.7164 96.7827 21.0136 0.4684 4.6415 4.5538 5.5004 8.3315 0.5713 0.8558 2.4203 0.4446 4.5156 576.9964 10.7857 22.8591 8.1086 0.7040 61.1502 9.3910 50.4495 14.8960 46.1453 518.4998 88.0640 11.1739 119.5558 31.3838 1.9619 13.9941 14.2447 1.2357 154.9418 294.0583 61.5120 146.7162 7.7287 78.0047 32.5752 162.7957 170.8464 23.8386 11.9376 0.4547 8.3580 5.8467 27.4324 2.4931 18.1609 3.1962 25.1061 4.8272 107.9038 88.4927 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 -0.03 -0.08 0.33 -0.02 -0.03 -0.19 0.01 0.00 -0.06 -0.02 -0.02 0.17 0.02 0.07 -0.23 0.00 0.02 -0.13 0.00 0.00 -0.11 0.00 0.01 -0.12 0.00 -0.01 -0.10 0.01 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 -0.19 0.00 -0.01 -0.04 0.00 0.03 -0.20 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