Gaussian 09 GINC-KIMIK2027 CBGUSER 000095791 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.97229999999996 0 1 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20ClClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25117.inp" -scrdir="/scratch/" chk=000095791.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000095791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 9 10 8 6 8 15 7 8 16 9 11 12 10 13 14 17 18 19 20 1.781 1.781 1.2303 1.4447 1.3924 1.0152 1.4441 1.3925 1.0152 1.5193 1.0953 1.0954 1.5193 1.0955 1.0954 1.0939 1.0943 1.0944 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 4 4 4 9 9 11 5 5 5 10 10 13 3 3 4 1 1 1 6 6 17 2 2 2 7 7 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 123.1725 118.1984 118.6243 122.8084 118.3886 118.7983 112.59 108.9146 107.1669 109.5768 110.6684 107.7777 112.5895 107.169 108.9804 110.6573 109.5674 107.73 124.4591 124.2977 111.2433 111.3294 107.7225 107.2986 110.605 111.1681 108.5729 111.3332 107.3227 107.6871 111.1947 110.5882 108.5698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 16 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 11 12 9 11 12 3 5 3 5 10 13 14 10 13 14 3 4 3 4 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 -90.0016 31.7472 148.0847 89.1863 -149.0649 -32.7274 0.0398 179.9948 -179.1448 0.8102 90.0043 -148.0946 -31.7783 -89.1948 32.7063 149.0226 -0.0426 -179.9976 179.1534 -0.8016 -59.8026 -179.5339 59.7695 178.825 59.0937 -61.6028 60.1065 -59.6248 179.6787 60.1936 -59.4293 179.8716 -59.7102 -179.3331 59.9678 -178.3573 62.0198 -58.6792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3537 LenP2D= 11635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.02D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00447 0.00511 0.00665 0.01098 0.01389 0.01791 0.01811 0.04265 0.04288 0.04435 0.05274 0.05462 0.05612 0.05748 0.05820 0.05863 0.09590 0.09776 0.12946 0.13123 0.14258 0.15986 0.15988 0.16000 0.16000 0.16076 0.19567 0.22003 0.22005 0.22292 0.22476 0.22779 0.24087 0.25002 0.25355 0.27670 0.30432 0.31546 0.34190 0.34199 0.34255 0.34319 0.34351 0.34375 0.34388 0.35412 0.38981 0.39561 0.45111 0.45283 0.46892 0.48610 0.78721 RFO step: Lambda=-9.82847762D-09. 1 2 0.00072341 0.00000031 0.00000091 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.59980 3.59978 2.40686 2.76250 2.63770 1.93024 2.76250 2.63771 1.93024 2.88758 2.09223 2.09189 2.88762 2.09187 2.09223 2.07898 2.07736 2.07736 2.07898 2.11259 2.05193 2.11764 2.11259 2.05192 2.11761 1.97362 1.85592 1.93388 1.89890 1.91335 1.88508 1.97367 1.93381 1.85593 1.91333 1.89888 1.88513 2.13942 2.13941 2.00434 1.91843 1.83202 1.83518 1.95849 1.96427 1.94640 1.91838 1.83520 1.83205 1.96427 1.95850 1.94639 -2.03239 0.05041 2.09466 1.06106 -3.13933 -1.09508 -0.00845 3.13748 -3.10008 0.04585 2.03112 -2.09597 -0.05169 -1.06138 1.09472 3.13900 0.00902 -3.13692 3.09966 -0.04627 -1.10308 -3.13471 0.93600 3.12224 1.09062 -1.12186 1.06432 -0.96731 3.10340 1.10306 -0.93602 3.13469 -1.06427 -3.10335 0.96736 -3.12224 1.12187 -1.09060 0.00002 0.00002 -0.00007 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 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 0.00000 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 0.00000 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 0.00008 0.00008 -0.00008 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00003 -0.00005 0.00000 0.00004 0.00001 0.00008 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00008 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 0.00006 0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00007 -0.00001 0.00108 0.00112 0.00111 0.00101 0.00106 0.00104 -0.00009 -0.00005 -0.00003 0.00001 -0.00095 -0.00097 -0.00099 -0.00098 -0.00101 -0.00103 0.00003 -0.00001 0.00007 0.00003 -0.00013 -0.00011 -0.00017 -0.00023 -0.00021 -0.00027 -0.00017 -0.00015 -0.00020 0.00013 0.00017 0.00011 0.00016 0.00020 0.00014 0.00023 0.00027 0.00021 0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00013 0.00010 0.00010 0.00005 0.00001 0.00002 -0.00003 -0.00008 0.00005 0.00001 0.00007 0.00010 0.00010 0.00001 0.00004 0.00005 -0.00004 0.00000 0.00002 0.00006 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00003 0.00001 0.00000 0.00004 0.00002 0.00001 0.00010 0.00011 -0.00012 -0.00002 0.00005 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00005 0.00009 -0.00005 -0.00006 0.00000 -0.00002 0.00004 -0.00003 0.00008 0.00000 -0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00002 0.00004 0.00005 0.00000 -0.00003 -0.00002 -0.00004 0.00004 0.00004 0.00000 0.00121 0.00122 0.00121 0.00106 0.00107 0.00106 -0.00012 -0.00013 0.00003 0.00002 -0.00087 -0.00087 -0.00088 -0.00097 -0.00096 -0.00098 -0.00001 0.00000 0.00009 0.00010 -0.00018 -0.00013 -0.00020 -0.00027 -0.00023 -0.00029 -0.00021 -0.00016 -0.00023 0.00018 0.00020 0.00013 0.00019 0.00021 0.00015 0.00027 0.00029 0.00022 3.59991 3.59988 2.40674 2.76249 2.63776 1.93023 2.76249 2.63776 1.93023 2.88758 2.09222 2.09189 2.88761 2.09187 2.09222 2.07897 2.07736 2.07736 2.07898 2.11255 2.05197 2.11763 2.11255 2.05196 2.11761 1.97368 1.85600 1.93383 1.89884 1.91335 1.88505 1.97370 1.93378 1.85602 1.91333 1.89883 1.88509 2.13943 2.13942 2.00433 1.91839 1.83199 1.83517 1.95853 1.96431 1.94639 1.91835 1.83518 1.83201 1.96431 1.95854 1.94639 -2.03119 0.05162 2.09587 1.06212 -3.13826 -1.09401 -0.00858 3.13735 -3.10006 0.04587 2.03025 -2.09684 -0.05257 -1.06234 1.09375 3.13802 0.00901 -3.13692 3.09975 -0.04618 -1.10326 -3.13484 0.93580 3.12197 1.09039 -1.12215 1.06411 -0.96747 3.10317 1.10323 -0.93583 3.13482 -1.06408 -3.10314 0.96751 -3.12197 1.12216 -1.09038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.002349 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102297e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 9 10 8 6 8 15 7 8 16 9 11 12 10 13 14 17 18 19 20 1.9049 1.9049 1.2737 1.4619 1.3958 1.0214 1.4619 1.3958 1.0214 1.528 1.1072 1.107 1.5281 1.107 1.1072 1.1001 1.0993 1.0993 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 7 7 8 4 4 4 9 9 11 5 5 5 10 10 13 3 3 4 1 1 1 6 6 17 2 2 2 7 7 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 121.0424 117.5667 121.3319 121.0422 117.5665 121.3299 113.0802 106.3362 110.803 108.799 109.627 108.0071 113.0827 110.7992 106.3371 109.6259 108.7979 108.0097 122.5797 122.5794 114.8404 109.9178 104.9673 105.1483 112.2134 112.5442 111.5204 109.9153 105.1494 104.9689 112.5445 112.2136 111.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 16 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 11 12 9 11 12 3 5 3 5 10 13 14 10 13 14 3 4 3 4 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 -116.4476 2.8881 120.015 60.7942 -179.8702 -62.7432 -0.4842 179.7644 -177.6216 2.627 116.3749 -120.0902 -2.9615 -60.8123 62.7226 179.8513 0.5165 -179.7321 177.5973 -2.6513 -63.2019 -179.6055 53.6289 178.8914 62.4878 -64.2778 60.9808 -55.4227 177.8116 63.2005 -53.6302 179.6045 -60.9784 -177.8091 55.4257 -178.8909 64.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.97229999999996 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0.00772 0.04729 -0.05973 -0.02920 0.00863 -0.04715 -0.10839 -0.08413 -0.01849 0.12426 -0.02243 0.05434 0.02538 -0.00444 0.00324 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00015 -0.00004 -0.00038 -0.00005 -0.00020 -0.00002 -0.00041 -0.00001 -0.00006 -0.00001 -0.00003 0.00001 -0.00013 0.00134 0.00815 0.01658 0.03751 0.03458 0.02515 -0.05450 0.08874 0.08454 0.03990 0.01633 0.04183 -0.11123 -0.07756 0.05999 -0.00561 0.05916 0.14065 -0.12433 0.00724 -0.00179 -0.00500 0.01908 -0.02467 0.03064 -0.06601 0.10108 0.01323 -0.02225 -0.02409 -0.00226 -0.00368 0.01427 0.01936 -0.02488 0.00464 -0.00626 -0.00024 -0.01099 0.04816 0.09508 0.08819 -0.00336 -0.06133 -0.01131 0.04403 0.00606 0.00453 0.02154 -0.03118 -0.01747 -0.01374 0.01337 -0.03091 -0.05547 0.09775 -0.02608 0.04486 -0.04393 -0.09334 -0.03612 0.01015 -0.07284 0.12706 -0.05748 -0.02060 -0.13647 -0.02740 -0.00709 -0.08102 0.04028 -0.10610 0.10240 0.03499 -0.07891 0.02152 0.02333 0.06179 0.03512 0.08941 0.11116 0.15705 0.15267 0.04309 0.10967 0.13597 0.22165 0.16270 -0.45671 0.04150 0.15903 -0.73232 -0.30624 -0.64553 -0.53358 -0.62230 -0.31895 -0.09943 -0.07064 -0.02602 0.00931 0.01286 0.00059 -0.00022 -0.00174 0.00741 0.02274 0.02384 0.01127 0.01430 0.01360 0.00051 -0.00625 0.00081 -0.00066 -0.00074 0.00460 0.00461 0.00001 0.00002 -0.00014 0.00024 0.00015 0.00106 0.00032 0.00392 0.00037 -0.00008 0.00018 0.00042 0.00009 0.00043 0.00015 0.00024 -0.00008 0.00181 0.00040 -0.00649 -0.00652 -0.01599 -0.01338 0.00129 -0.00401 0.01548 0.02492 0.01839 0.00720 0.01533 -0.05118 -0.03838 0.00646 -0.01803 0.02109 0.09751 -0.08916 -0.00738 -0.00868 -0.01450 0.02755 -0.01888 0.03692 -0.10069 0.15522 0.01484 -0.00184 -0.06696 -0.09791 -0.08672 0.10737 0.06482 -0.03450 -0.30930 -0.53709 0.00686 -0.66090 0.23483 1.38205 1.26059 0.22328 -0.50011 0.42946 0.54412 -0.56623 0.11033 0.06571 0.03958 -0.32186 -0.16569 -0.04258 -0.24350 -0.46972 0.85888 -0.39572 0.41901 -0.23493 -0.97566 -0.16508 0.23631 -0.60400 0.84899 -0.36147 0.03741 -0.13757 -0.31292 0.00890 -0.58810 -0.00548 -0.13497 0.11613 -0.40111 -0.36545 0.11563 -0.24141 0.37457 0.19634 0.06578 -0.52561 -1.11107 -1.10967 -0.30976 -0.33614 -0.42297 -0.42100 -0.28038 1.05167 0.02003 -0.57372 1.61910 0.86078 1.46287 0.88866 0.56351 -0.04485 -0.15015 0.01788 0.06324 -0.09484 -0.12873 0.01938 0.03283 0.02724 -0.07918 -0.03608 -0.02195 -0.06825 -0.08628 -0.07977 -0.01223 0.11842 -0.01360 0.00517 0.00727 -0.00638 -0.00341 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22408 0.97345 1.01258 1.07891 0.92180 1.80320 1.78633 1.79933 0.22761 0.22850 0.22777 0.92581 0.71653 0.87809 0.97619 0.60826 0.89305 0.74381 1.22408 0.97345 1.01259 1.07887 0.92178 1.80318 1.78639 1.79929 0.22761 0.22850 0.22777 0.92557 0.71724 0.87768 0.97597 0.60936 0.89227 1.13242 0.85930 0.96753 0.83368 1.29199 1.07161 1.05475 0.44322 0.34325 0.27820 1.15907 0.83129 0.81787 0.68247 0.94672 1.13970 1.05546 0.10268 0.38612 0.27106 1.15907 0.83129 0.81794 0.68231 0.94695 1.13970 1.05545 0.10313 0.38615 0.27101 1.17426 0.81431 0.73478 0.58655 0.80464 0.93133 0.92667 0.06240 0.15567 0.17049 1.17426 0.81431 0.73474 0.58648 0.80536 0.93133 0.92626 0.06248 0.15582 0.17036 1.17445 0.81451 0.79430 0.08136 0.86352 0.81272 0.84400 0.10223 0.12271 0.08201 1.17434 0.81414 0.73570 0.74194 0.97783 0.75610 0.91642 0.26427 0.05546 0.15174 1.17434 0.81414 0.73571 0.74204 0.97779 0.75663 0.91585 0.26471 0.05611 0.15093 0.51073 0.23090 0.51694 0.24638 0.51691 0.24622 0.51063 0.23083 0.50027 0.20172 0.50009 0.20167 0.51404 0.22072 0.51131 0.19603 0.51126 0.19595 0.51410 0.22072 0.0350 1.4040 2.1316 2.5527 -67.5527 -84.8818 -69.6469 -0.0056 0.0032 1.6978 6.4745 -10.8547 4.3802 -0.0056 0.0032 1.6978 0.8594 82.1463 7.1346 0.0378 72.4314 -12.1712 0.0666 18.0641 6.9085 0.0053 -2805.0952 -833.8917 -212.3517 -0.6138 0.1040 0.0384 -5.5963 0.0866 -0.8315 -678.9414 -489.1565 -183.6507 -1.6696 -0.0230 -0.0144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.97229999999996 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20ClClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.352307 0.000000 5.283847 5.283217 0.000000 3.226038 5.263042 2.342020 0.000000 5.263576 3.226018 2.342021 2.352346 0.000000 2.819034 6.670519 2.841155 1.461854 3.719144 0.000000 6.671117 2.818995 2.841152 3.719141 1.461854 4.971634 0.000000 4.529173 4.528703 1.273654 1.395813 1.395817 2.487920 2.487921 0.000000 1.904934 7.218786 3.910491 2.494653 4.662473 1.528041 5.926591 3.554692 0.000000 7.219315 1.904920 3.909764 4.661977 2.494706 5.926030 1.528062 3.554206 6.594657 0.000000 3.805226 6.942528 2.311677 2.067198 3.881167 1.107161 4.902101 2.497266 2.156634 5.907243 0.000000 2.996589 7.356953 3.601556 2.124119 4.353768 1.106980 5.634935 3.220043 2.167177 6.722196 1.791358 0.000000 7.357371 2.996500 3.602138 4.354136 2.124065 5.635357 1.106971 3.220434 6.722905 2.167175 5.601809 6.140733 0.000000 6.943411 3.805184 2.311742 3.881206 2.067208 4.902150 1.107158 2.497315 5.908164 2.156636 4.587030 5.601178 1.791379 0.000000 2.891504 5.033380 3.257428 1.021439 2.544511 2.135977 4.005128 2.115274 2.823617 4.816462 2.986163 2.539821 4.541883 4.416789 0.000000 5.033647 2.891617 3.257410 2.544487 1.021438 4.005112 2.135974 2.115257 4.816644 2.823798 4.416738 4.541743 2.539640 2.986168 2.308818 0.000000 2.433435 8.299819 4.617628 3.452647 5.663063 2.194610 6.884772 4.462525 1.100147 7.595431 2.538313 2.506394 7.673383 6.762758 3.835863 5.872775 0.000000 2.435500 6.803710 3.798232 2.753802 4.527886 2.198041 5.668411 3.514291 1.099293 6.116697 2.554332 3.101971 6.583407 5.631710 3.115537 4.731189 1.818255 0.000000 6.804368 2.435504 3.796929 4.527000 2.753881 5.667391 2.198063 3.513432 6.116426 1.099294 5.630061 6.582323 3.101971 2.554340 4.730860 3.115824 7.093796 5.489879 0.000000 8.300396 2.433446 4.617021 5.662662 3.452690 6.884297 2.194632 4.462147 7.595547 1.100149 6.761955 7.672688 2.506414 2.538311 5.872634 3.836001 8.564679 7.094241 1.818251 0.000000 1.4890957 0.3334936 0.2840614 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= 130 130 130 130 130 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3472 LenP2D= 11378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.50D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1300.53676765384 -1300.46766179797 0.069105855864 -1300.67710200513 -0.209440207154 -1300.66763927514 0.009462729988 -1300.72626002483 -0.058620749690 -1300.74002397038 -0.013763945552 -1300.74053804444 -0.000514074054 -1300.74055303387 -0.000014989434 -1300.74055412291 -0.000001089040 -1300.74081144333 -0.000257320421 -1300.74081151285 -0.000000069516 -1300.74081139697 0.000000115880 -1300.74081157646 -0.000000179487 -1300.74081157953 -0.000000003074 -1300.74081157960 -0.000000000066 -1300.74081157958 0.000000000013 -1300.74081158 16 1.297059736649e+03 -4.470345979259e+03 1.175482027669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37584191e-02 5.52370306e-01 8.38645561e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002838886 -0.037148364 0.016705319 -0.003071142 -0.037131726 0.016780143 0.000133130 0.030859256 -0.043028391 -0.004228885 0.002528478 0.005845325 0.004575313 0.002731263 0.005569799 -0.001674693 0.000645529 0.003437160 0.000920001 0.000456046 0.003715595 0.000287268 -0.029632987 0.039084708 0.003297648 0.028207706 -0.020034911 -0.003055535 0.028216198 -0.020085504 -0.000140391 0.005051703 -0.004903108 0.007403245 0.000598093 0.003146993 -0.007484962 0.000571748 0.003107625 0.000332917 0.004961489 -0.004880539 0.002061372 -0.003432285 0.001834849 -0.002136108 -0.003365938 0.001769188 0.005425658 0.001619298 -0.001503388 -0.003582398 0.001290585 -0.002530965 0.003574583 0.001294189 -0.002442685 -0.005475906 0.001679721 -0.001587212 0.043028391 0.013838158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.75648130759 -1300.75652339830 -0.000042090712 -1300.75652344820 -0.000000049893 -1300.75652357639 -0.000000128197 -1300.75652360258 -0.000000026190 -1300.75652360698 -0.000000004392 -1300.75652360706 -0.000000000088 -1300.75652360707 -0.000000000002 -1300.75652361 8 1.296355288610e+03 -4.413039756907e+03 1.147187387182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.694205 -100.694203 -18.729082 -14.028094 -14.028090 -10.029764 -9.965844 -9.965838 -9.951146 -9.951139 -9.172882 -9.172879 -6.998342 -6.998339 -6.985367 -6.985364 -6.984848 -6.984845 -0.959059 -0.858233 -0.844587 -0.775874 -0.768525 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22.591279 31.455803 31.485411 41.544620 217.501594 217.507592 137.017166 137.017166 29.118363 22.046130 22.046678 15.961074 15.958031 15.958042 15.958174 15.958866 21.398275 21.398274 20.480137 20.480137 20.496890 20.496890 20.497710 20.497710 2.310786 2.224668 1.868358 2.366022 2.546354 2.092434 2.093278 1.776065 1.657213 1.671763 1.387998 1.209427 1.157734 1.335745 1.363368 1.510843 1.365762 1.281074 1.427210 2.168695 1.593365 1.673232 1.785412 2.307389 2.329717 2.308384 2.311173 2.082519 2.260053 1.925894 2.410666 2.411339 2.279046 1.402858 1.449175 1.360316 1.313858 1.248221 1.223013 1.385442 1.330108 1.507545 1.118240 1.303249 1.323079 1.275378 1.467232 1.884531 1.168703 1.048452 1.710578 1.311490 1.374750 1.503581 1.638947 1.377012 1.903713 2.296066 1.901072 2.687156 2.267896 2.974970 1.706281 1.899022 3.332051 2.575378 2.420886 2.455754 3.177289 3.143910 2.544121 2.174668 3.076399 3.198712 2.469916 3.219126 2.908113 2.888610 2.896014 2.948803 3.065072 2.977988 2.896667 3.002759 3.091297 2.987254 3.151768 2.940938 2.634539 3.028982 2.718387 2.671047 2.640344 2.678077 2.679606 2.780272 2.666416 3.464794 3.896298 5.106725 16.521994 16.522194 16.537903 16.542791 16.544845 16.550033 34.748782 34.752110 57.396554 57.408147 57.407019 57.381518 57.380752 80.072863 80.075631 105.847417 561.682431 561.689016 1.296355288610D+03 PT1021.500S 2017-06-20T15:33:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O N N C C C C C H H H H H H H H H H -0.025296 -0.025391 -0.275946 -0.392437 -0.392991 -0.361118 -0.361403 0.308200 -0.587942 -0.588247 0.258370 0.236686 0.236863 0.258532 0.298013 0.298237 0.265243 0.292654 0.292791 0.265181 0.00000 -10.02976 -9.96584 -9.96584 -9.95115 -9.95114 -9.17288 -9.17288 -6.99834 -6.99834 -6.98537 -6.98536 -6.98485 -6.98485 -0.95906 -0.85823 -0.84459 -0.77587 -0.76853 -0.69399 -0.66709 -0.59613 -0.56398 -0.54517 -0.52760 -0.47038 -0.44475 -0.42304 -0.40937 -0.40579 -0.39330 -0.38482 -0.36653 -0.35678 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22405 0.97384 1.01271 1.07894 0.93179 1.80184 1.78882 1.79680 0.22796 0.22893 0.22831 0.90526 0.74026 0.84177 0.97479 0.71579 0.86883 0.74383 1.22405 0.97384 1.01271 1.07894 0.93179 1.80183 1.78881 1.79681 0.22796 0.22893 0.22830 0.90517 0.74017 0.84196 0.97465 0.71561 0.86915 1.13250 0.85925 0.96919 0.85513 1.28670 1.03716 1.06341 0.46700 0.29424 0.36001 1.15909 0.83130 0.81763 0.69441 0.93770 1.04736 1.14371 0.10558 0.26424 0.39237 1.15909 0.83130 0.81763 0.69441 0.93770 1.04735 1.14371 0.10554 0.26421 0.39243 1.17428 0.81433 0.73210 0.60478 0.80363 0.91114 0.93456 0.03908 0.12100 0.19017 1.17428 0.81433 0.73210 0.60479 0.80381 0.91111 0.93440 0.03922 0.12112 0.18999 1.17451 0.81454 0.79365 0.10797 0.85328 0.83431 0.80226 0.08156 0.09445 0.12209 1.17450 0.81410 0.73897 0.75831 0.95415 0.75184 0.86753 0.22962 0.10665 0.15445 1.17450 0.81410 0.73897 0.75829 0.95404 0.75176 0.86771 0.22960 0.10670 0.15441 0.50003 0.23106 0.51128 0.24707 0.51128 0.24705 0.50003 0.23106 0.49247 0.20760 0.49248 0.20760 0.50951 0.22400 0.50886 0.21346 0.50886 0.21345 0.50951 0.22400 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O N N C C C C C H H H H H H H H H H -0.084503 -0.084500 -0.324600 -0.393384 -0.393365 -0.325072 -0.325159 0.321392 -0.550103 -0.550066 0.268912 0.241659 0.241671 0.268911 0.299928 0.299925 0.266491 0.277683 0.277692 0.266490 0.00000 2.28709511e-05 1.83586053e-01 3.89189574e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.4666 0.0989 0.4770 -72.4722 -85.2575 -71.2845 -0.0068 -0.0059 1.5495 3.8659 -8.9194 5.0536 -0.0068 -0.0059 1.5495 -0.2160 61.9320 -28.5993 -0.1823 85.3365 -35.6621 -0.1249 16.3492 -2.3276 0.0514 -3667.1067 -824.6702 -198.3256 0.9830 -1.0362 0.8503 46.8256 -0.7584 48.4248 -803.2981 -611.9612 -162.9916 23.0912 -0.2963 0.2401 0 -1300.7565236 7.609E-9 1.836E-5 2.8741743,-6.6313671,3.7571929,-0.0050782,-0.0043791,1.1519852 C01 [X(C5H10Cl2N2O1)] 0.0000229 0.1835861 0.038919 @ 0.000003780 -0.000010151 0.000023689 -0.000004022 -0.000011324 0.000024224 -0.000000201 -0.000063216 0.000027631 0.000022030 -0.000008891 0.000004466 -0.000021004 -0.000013740 -0.000002611 -0.000010943 -0.000005190 -0.000007117 0.000010009 -0.000005573 -0.000005899 -0.000000378 0.000081371 -0.000055872 -0.000008466 0.000018424 -0.000009122 0.000009792 0.000019220 -0.000007147 0.000006423 0.000000028 -0.000009491 0.000001462 0.000009657 -0.000005276 -0.000001813 0.000012187 -0.000004965 -0.000006407 -0.000000097 -0.000009966 -0.000002434 0.000011197 0.000011344 0.000002150 0.000011228 0.000011870 -0.000000546 -0.000008921 0.000000478 0.000002412 -0.000013279 0.000006147 -0.000002428 -0.000013525 0.000006525 0.000000586 -0.000009406 0.000001093 174.97229999999996 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20ClClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000095791 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.97229999999996 0 1 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20ClClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24185.inp" -scrdir="/scratch/" chk=000095791-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 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 (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| 0.000137 0.000036 0.036256 0.011251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.210539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.7405663373 136 304 136 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.97229999999996 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20ClClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.352307 0.000000 5.283848 5.283217 0.000000 3.226039 5.263042 2.342020 0.000000 5.263577 3.226018 2.342021 2.352345 0.000000 2.819034 6.670519 2.841156 1.461855 3.719144 0.000000 6.671117 2.818995 2.841151 3.719140 1.461854 4.971634 0.000000 4.529173 4.528702 1.273654 1.395812 1.395817 2.487920 2.487920 0.000000 1.904934 7.218786 3.910491 2.494653 4.662472 1.528040 5.926591 3.554692 0.000000 7.219315 1.904920 3.909763 4.661976 2.494706 5.926031 1.528062 3.554205 6.594657 0.000000 3.805226 6.942528 2.311678 2.067198 3.881167 1.107161 4.902100 2.497267 2.156634 5.907243 0.000000 2.996589 7.356953 3.601557 2.124119 4.353768 1.106980 5.634935 3.220043 2.167176 6.722196 1.791358 0.000000 7.357371 2.996500 3.602137 4.354135 2.124065 5.635357 1.106971 3.220433 6.722904 2.167174 5.601809 6.140734 0.000000 6.943412 3.805184 2.311741 3.881206 2.067208 4.902150 1.107158 2.497315 5.908164 2.156636 4.587030 5.601178 1.791379 0.000000 2.891505 5.033379 3.257428 1.021440 2.544510 2.135977 4.005128 2.115274 2.823617 4.816462 2.986163 2.539821 4.541882 4.416789 0.000000 5.033648 2.891617 3.257410 2.544487 1.021438 4.005112 2.135974 2.115257 4.816644 2.823797 4.416738 4.541743 2.539640 2.986168 2.308817 0.000000 2.433435 8.299819 4.617628 3.452648 5.663062 2.194609 6.884771 4.462525 1.100147 7.595431 2.538313 2.506394 7.673383 6.762758 3.835864 5.872775 0.000000 2.435501 6.803710 3.798231 2.753802 4.527886 2.198041 5.668411 3.514291 1.099293 6.116696 2.554331 3.101971 6.583406 5.631710 3.115537 4.731189 1.818255 0.000000 6.804368 2.435504 3.796929 4.526999 2.753882 5.667391 2.198063 3.513432 6.116426 1.099294 5.630061 6.582323 3.101971 2.554340 4.730860 3.115824 7.093796 5.489880 0.000000 8.300396 2.433446 4.617021 5.662662 3.452691 6.884297 2.194633 4.462147 7.595547 1.100149 6.761956 7.672688 2.506414 2.538312 5.872634 3.836001 8.564680 7.094241 1.818251 0.000000 C5H10Cl2N2O 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 0 174.97229999999996 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20ClClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.4890956 0.3334936 0.2840614 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= 3916 NPrTT= 18766 LenC2= 3472 LenP2D= 11378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.50D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1300.55766664633 -1300.40758210875 0.150084537583 -1300.67750445182 -0.269922343078 -1300.71228580917 -0.034781357348 -1300.75161097306 -0.039325163889 -1300.75608721858 -0.004476245521 -1300.75649565094 -0.000408432360 -1300.75650176468 -0.000006113742 -1300.75643733217 0.000064432510 -1300.75643745218 -0.000000120008 -1300.75643733351 0.000000118673 -1300.75643750167 -0.000000168158 -1300.75643750521 -0.000000003538 -1300.75643750529 -0.000000000088 -1300.75643750529 0.000000000000 -1300.75643750527 0.000000000026 -1300.75643751 16 1.296355454992e+03 -4.413039833610e+03 1.147187374776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.70D-15 1.59D-09 XBig12= 1.31D+02 5.61D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.70D-15 1.59D-09 XBig12= 4.05D+01 2.10D+00. 60 vectors produced by pass 2 Test12= 6.70D-15 1.59D-09 XBig12= 2.12D-01 6.22D-02. 60 vectors produced by pass 3 Test12= 6.70D-15 1.59D-09 XBig12= 1.52D-04 1.70D-03. 36 vectors produced by pass 4 Test12= 6.70D-15 1.59D-09 XBig12= 2.57D-08 1.88D-05. 3 vectors produced by pass 5 Test12= 6.70D-15 1.59D-09 XBig12= 1.86D-12 1.73D-07. 1 vectors produced by pass 6 Test12= 6.70D-15 1.59D-09 XBig12= 4.57D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.568 0.006 96.775 -0.002 11.845 62.439 140.668 0.016 184.447 -0.001 39.661 101.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT505.700S 2017-06-20T15:35:35.000+02:00 -100.69420 -100.69420 -18.72911 -14.02809 -14.02809 -10.02978 -9.96584 -9.96583 -9.95115 -9.95114 -9.17288 -9.17287 -6.99834 -6.99833 -6.98536 -6.98536 -6.98484 -6.98484 -0.95907 -0.85824 -0.84459 -0.77587 -0.76852 -0.69399 -0.66709 -0.59613 -0.56398 -0.54517 -0.52760 -0.47038 -0.44475 -0.42304 -0.40937 -0.40579 -0.39330 -0.38482 -0.36653 -0.35679 -0.34907 -0.33405 -0.32970 -0.26608 -0.26478 -0.26035 -0.26031 -0.22042 -0.21806 -0.21483 -0.03859 -0.03765 0.00538 0.04194 0.09040 0.09309 0.09750 0.09803 0.10791 0.10838 0.14225 0.15168 0.15590 0.16416 0.17506 0.17919 0.18492 0.21958 0.23268 0.24295 0.25177 0.26232 0.27447 0.28810 0.29696 0.29764 0.32864 0.34475 0.35252 0.37058 0.38622 0.40661 0.42977 0.46143 0.48950 0.53030 0.54669 0.55897 0.59427 0.61193 0.63432 0.65212 0.68828 0.70063 0.70912 0.71227 0.74097 0.78428 0.80381 0.81590 0.82695 0.83128 0.87532 0.89108 0.93220 0.94941 0.96378 0.99135 1.04294 1.04335 1.08641 1.10204 1.11143 1.11631 1.15420 1.20195 1.25351 1.39040 1.40624 1.65825 5.89496 5.89605 5.90474 5.90716 5.91849 5.91881 8.63150 8.63663 22.35513 22.46524 22.47928 22.59027 22.59128 31.45581 31.48542 41.54459 217.50160 217.50760 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 Cl Cl O N N C C C C C H H H H H H H H H H -0.084541 -0.084539 -0.324474 -0.393336 -0.393318 -0.325016 -0.325102 0.321123 -0.550040 -0.550002 0.268928 0.241634 0.241647 0.268926 0.299927 0.299924 0.266470 0.277656 0.277665 0.266469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O N N C C C C C -0.084541 -0.084539 -0.324474 -0.093409 -0.093394 0.185546 0.185471 0.321123 -0.005914 -0.005868 0.00000 4.85860114e-05 1.75501558e-01 -6.68245381e-02 1.08567931e+02 5.94078938e-03 9.67746378e+01 -2.20947751e-03 1.18451122e+01 6.24386429e+01 -16.5776 -10.5466 -5.9709 -0.0021 -0.0007 0.0014 9.5202 27.5317 51.6234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1142 27.5234 51.6225 82.7458 96.3068 117.0609 174.1163 242.4045 277.4617 342.2294 387.4433 408.1500 471.5706 492.8617 572.9167 589.7146 600.9741 671.2314 710.2318 821.3280 848.6873 949.6557 966.5229 992.8976 1017.2819 1048.9220 1104.1655 1151.7307 1163.2378 1199.1089 1213.8926 1238.0980 1244.2765 1294.1366 1299.1012 1366.9505 1372.0330 1438.9218 1438.9980 1444.8376 1449.0410 1465.7606 1516.2635 1626.5940 2989.2914 2990.5936 3048.3266 3048.8551 3064.5853 3064.7972 3153.4416 3153.5828 3544.1144 3552.1095 4.5238 7.9248 6.5442 6.9874 4.3127 3.1507 8.1424 5.2763 2.2519 2.0397 1.4113 3.0119 2.6034 2.7296 1.3736 4.3247 3.3070 4.0870 9.8488 1.9203 1.9844 2.1105 2.2084 2.4086 1.5408 1.9231 3.6799 1.5217 1.2446 1.9277 1.2309 1.3576 1.5657 1.1695 1.1923 1.2933 1.3240 1.1058 1.1140 1.1722 1.0799 1.4538 2.4693 5.1117 1.0599 1.0602 1.0970 1.0966 1.0613 1.0615 1.1120 1.1119 1.0777 1.0770 0.0001 0.0035 0.0103 0.0282 0.0236 0.0254 0.1454 0.1827 0.1021 0.1408 0.1248 0.2956 0.3411 0.3907 0.2656 0.8861 0.7037 1.0849 2.9271 0.7632 0.8421 1.1214 1.2155 1.3990 0.9394 1.2467 2.6433 1.1893 0.9923 1.6331 1.0686 1.2261 1.4282 1.1540 1.1855 1.4238 1.4684 1.3489 1.3591 1.4418 1.3360 1.8402 3.3448 7.9685 5.5803 5.5868 6.0061 6.0059 5.8727 5.8748 6.5149 6.5153 7.9758 8.0063 0.0583 1.0651 5.9544 12.0703 19.2893 3.5076 3.9617 4.2186 3.1224 32.8062 2.6845 3.1235 10.9548 17.2134 229.7150 7.7307 92.4299 12.4624 9.0150 15.6497 6.5434 20.3216 11.4543 15.7500 0.7728 3.5144 13.2353 1.1920 2.3158 10.6795 0.9222 5.6993 285.0021 43.2470 56.4965 3.6467 3.1021 3.6421 16.6055 72.8935 3.4516 12.1991 596.8998 170.0474 83.6323 17.8083 0.0771 13.2665 12.8788 32.7421 23.7141 8.1384 18.2929 29.1229 17 17 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.00 0.13 0.04 0.00 -0.13 -0.09 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 -0.02 -0.01 -0.23 -0.02 0.01 0.23 -0.03 0.00 0.00 -0.02 0.12 -0.12 -0.02 -0.12 0.12 -0.07 0.06 -0.36 0.00 -0.17 -0.26 0.00 0.17 0.26 -0.07 -0.06 0.36 0.05 -0.03 -0.04 0.05 0.03 0.04 -0.04 0.12 -0.21 -0.04 0.27 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