Gaussian 09 GINC-KIMIK2021 CBGUSER 000043665 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.4552999999999 0 1 AuxInfo=1/0/N:6,7,11,12,4,9,10,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:21ClClClCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;s3s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31323.inp" -scrdir="/scratch/" chk=000043665.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 000043665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 12 8 9 10 5 6 7 13 8 9 14 15 16 17 18 19 10 11 12 12 20 21 1.736 1.727 1.7298 1.4991 1.5385 1.5386 1.0915 1.395 1.3949 1.0906 1.0974 1.0959 1.0959 1.0974 1.0906 1.395 1.3949 1.3949 1.3947 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 8 4 4 4 14 14 15 4 4 4 17 17 18 1 1 5 2 2 5 3 3 8 9 9 12 10 10 11 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 7 13 13 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 5 10 10 5 11 11 8 12 12 12 20 20 11 21 21 112.4037 112.4067 112.0644 110.1942 104.6162 104.6136 120.3543 119.6505 119.9952 115.3306 108.9451 111.3814 105.1432 108.6022 106.9488 111.3848 108.9448 115.3256 106.9523 108.6 105.1445 119.3682 120.6362 119.9956 121.5964 118.4034 120.0002 122.4991 117.4957 120.0052 120.0088 120.9146 119.0767 119.9951 121.0083 118.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 9 9 4 4 8 8 1 1 5 5 2 2 5 5 3 3 8 8 9 9 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 10 1 10 2 11 2 11 3 12 3 12 12 20 12 20 11 21 11 21 10 21 10 21 -117.4825 62.513 117.4984 -62.5061 0.0085 -179.9959 -82.4665 159.6254 41.8902 43.7568 -74.1514 168.1134 155.7028 37.7947 -79.9405 -41.8761 -159.6174 82.4764 -168.0976 74.1611 -43.7452 79.9547 -37.7866 -155.6929 -0.0281 179.9955 179.9764 0.0 -0.0005 -179.9956 179.9951 0.0 0.0192 -179.9713 179.9953 0.0047 180.0 0.0061 -0.0047 -179.9986 179.9995 0.0031 -0.0095 179.994 0.0095 -179.994 -179.9965 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 5253 NPrTT= 25029 LenC2= 4776 LenP2D= 15549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.25D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00256 0.00778 0.01559 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.04128 0.05021 0.05301 0.05307 0.05650 0.05659 0.05893 0.14428 0.15523 0.16000 0.16000 0.16000 0.16000 0.16008 0.16056 0.17541 0.18495 0.19976 0.22527 0.24754 0.24877 0.25101 0.27629 0.28511 0.28648 0.29550 0.31743 0.32228 0.33971 0.34015 0.34110 0.34140 0.34247 0.34686 0.34745 0.35137 0.35159 0.35562 0.40605 0.43211 0.44893 0.46520 0.48638 0.51855 0.56038 RFO step: Lambda=-3.04360067D-06. 1 2 3 0.00174021 0.00000198 0.00000000 0.00000169 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.44488 3.46240 3.42406 2.90075 2.93579 2.93578 2.08471 2.70067 2.68676 2.08254 2.08878 2.08782 2.08782 2.08878 2.08254 2.67072 2.65952 2.65770 2.65937 2.06501 2.06505 1.96525 1.96524 1.85476 1.95962 1.85420 1.85419 2.10845 2.17351 2.00123 1.95956 1.90247 1.93901 1.88519 1.89191 1.88346 1.93899 1.90247 1.95957 1.88346 1.89192 1.88518 2.09216 2.05365 2.13737 2.12017 2.00140 2.16161 2.12480 2.05534 2.10305 2.08684 2.09561 2.10074 2.07627 2.09731 2.10960 -2.02315 1.11844 2.02297 -1.11862 -0.00008 3.14151 -1.17007 3.02505 0.95182 1.06994 -1.01812 -3.09136 3.08971 1.00165 -1.07159 -0.95222 -3.02545 1.16966 3.09094 1.01771 -1.07035 1.07117 -1.00206 -3.09013 0.00000 -3.14159 -3.14159 0.00000 -0.00002 3.14159 3.14157 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14157 0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 -0.00015 0.00026 -0.00011 0.00020 0.00015 0.00015 -0.00006 0.00040 0.00016 0.00000 0.00013 0.00008 0.00008 0.00013 0.00000 -0.00001 0.00017 0.00011 -0.00015 0.00007 0.00004 -0.00019 -0.00020 0.00012 0.00050 -0.00012 -0.00012 0.00013 -0.00007 -0.00006 0.00011 0.00015 -0.00014 -0.00010 -0.00001 -0.00001 -0.00014 0.00015 0.00011 -0.00001 -0.00001 -0.00010 0.00030 -0.00033 0.00003 0.00026 -0.00017 -0.00009 -0.00017 0.00022 -0.00005 0.00010 -0.00003 -0.00007 0.00007 -0.00002 -0.00005 0.00018 0.00018 -0.00018 -0.00018 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00004 -0.00004 0.00005 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00005 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 -0.00003 -0.00016 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00006 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00010 -0.00005 -0.00006 -0.00005 0.00000 -0.00001 0.00011 0.00011 0.00000 -0.00008 -0.00008 -0.00008 -0.00004 0.00005 -0.00001 -0.00013 0.00002 0.00009 0.00004 0.00000 -0.00001 0.00009 0.00002 -0.00013 -0.00001 0.00000 0.00004 0.00009 -0.00009 0.00000 0.00002 -0.00001 -0.00001 -0.00010 0.00007 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00121 -0.00119 -0.00124 -0.00104 -0.00101 -0.00106 -0.00122 -0.00120 -0.00125 0.00123 0.00118 0.00120 0.00105 0.00100 0.00103 0.00124 0.00119 0.00121 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 -0.00066 0.00081 -0.00058 0.00020 0.00036 0.00038 -0.00009 0.00072 0.00005 0.00003 0.00038 0.00023 0.00023 0.00038 0.00003 0.00011 0.00036 0.00028 -0.00026 0.00016 0.00011 -0.00086 -0.00089 -0.00017 0.00314 -0.00073 -0.00070 0.00062 -0.00072 0.00010 0.00097 0.00098 -0.00120 -0.00037 -0.00033 -0.00008 -0.00119 0.00099 0.00096 -0.00008 -0.00034 -0.00037 0.00072 -0.00078 0.00006 0.00072 -0.00037 -0.00035 -0.00033 0.00062 -0.00029 0.00028 -0.00003 -0.00026 0.00020 0.00002 -0.00022 0.00154 0.00158 -0.00130 -0.00126 0.00011 0.00015 0.00058 -0.00023 -0.00002 0.00131 0.00050 0.00070 0.00167 0.00086 0.00107 0.00029 0.00048 -0.00033 -0.00046 -0.00027 -0.00107 -0.00080 -0.00061 -0.00142 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00009 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00068 0.00064 -0.00059 0.00024 0.00036 0.00037 -0.00013 0.00065 0.00006 0.00000 0.00035 0.00021 0.00021 0.00035 0.00000 0.00001 0.00031 0.00022 -0.00032 0.00015 0.00010 -0.00075 -0.00078 -0.00017 0.00307 -0.00081 -0.00078 0.00058 -0.00067 0.00009 0.00084 0.00100 -0.00111 -0.00033 -0.00033 -0.00009 -0.00111 0.00101 0.00083 -0.00009 -0.00034 -0.00033 0.00081 -0.00087 0.00006 0.00073 -0.00037 -0.00036 -0.00043 0.00069 -0.00026 0.00028 -0.00002 -0.00026 0.00019 0.00003 -0.00022 0.00158 0.00162 -0.00134 -0.00130 0.00011 0.00015 -0.00063 -0.00142 -0.00127 0.00028 -0.00051 -0.00036 0.00045 -0.00034 -0.00018 0.00152 0.00166 0.00088 0.00060 0.00074 -0.00005 0.00044 0.00058 -0.00021 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00009 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 3.44419 3.46304 3.42346 2.90099 2.93616 2.93615 2.08458 2.70133 2.68683 2.08254 2.08913 2.08803 2.08803 2.08913 2.08255 2.67073 2.65983 2.65792 2.65905 2.06517 2.06514 1.96450 1.96446 1.85459 1.96268 1.85339 1.85341 2.10903 2.17284 2.00132 1.96041 1.90347 1.93790 1.88486 1.89158 1.88337 1.93789 1.90349 1.96040 1.88337 1.89158 1.88485 2.09298 2.05278 2.13743 2.12091 2.00103 2.16125 2.12436 2.05603 2.10279 2.08712 2.09558 2.10048 2.07646 2.09734 2.10938 -2.02157 1.12006 2.02163 -1.11993 0.00003 -3.14153 -1.17070 3.02363 0.95055 1.07022 -1.01863 -3.09172 3.09017 1.00131 -1.07177 -0.95070 -3.02379 1.17054 3.09154 1.01845 -1.07040 1.07161 -1.00149 -3.09034 0.00001 -3.14158 3.14157 -0.00002 0.00003 3.14157 -3.14152 0.00002 0.00001 -3.14158 -3.14158 0.00001 3.14155 -0.00004 0.00000 -3.14158 -3.14158 0.00000 0.00001 3.14159 -0.00001 -3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000122 0.007261 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.238217e-06 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 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 12 8 9 10 5 6 7 13 8 9 14 15 16 17 18 19 10 11 12 12 20 21 1.8229 1.8322 1.8119 1.535 1.5536 1.5535 1.1032 1.4291 1.4218 1.102 1.1053 1.1048 1.1048 1.1053 1.102 1.4133 1.4074 1.4064 1.4073 1.0928 1.0928 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 5 6 6 7 4 4 8 4 4 4 14 14 15 4 4 4 17 17 18 1 1 5 2 2 5 3 3 8 9 9 12 10 10 11 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 7 13 13 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 5 10 10 5 11 11 8 12 12 12 20 20 11 21 21 112.6006 112.5997 106.2699 112.2777 106.2379 106.2373 120.8053 124.5328 114.662 112.2748 109.0036 111.0971 108.0132 108.3986 107.9141 111.0961 109.0038 112.2753 107.9143 108.3988 108.013 119.8722 117.6655 122.4623 121.477 114.6717 123.8513 121.7418 117.7624 120.4958 119.5671 120.0694 120.3635 118.9616 120.1672 120.8713 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 6 6 7 7 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 9 9 4 4 8 8 1 1 5 5 2 2 5 5 3 3 8 8 9 9 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 10 1 10 2 11 2 11 3 12 3 12 12 20 12 20 11 21 11 21 10 21 10 -115.9179 64.0821 115.9076 -64.0925 -0.0046 -180.0046 -67.04 173.3229 54.5352 61.3032 -58.3339 -177.1217 177.0276 57.3904 -61.3973 -54.5583 -173.3457 67.0168 177.098 58.3106 -61.3268 61.3734 -57.4141 -177.0515 0.0 -179.9998 180.0 0.0002 -0.0014 180.0 -180.0014 -0.0001 0.0001 -180.0 -180.0001 -0.0002 180.0011 0.001 -0.0002 -180.0003 -180.0002 0.0001 -0.0001 180.0002 0.0003 -180.0 180.0004 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 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3.647504 0.000000 4.103667 1.832222 4.594382 2.617641 1.421774 3.254596 3.254658 2.399905 0.000000 2.777223 4.611151 1.811933 3.892066 2.491587 4.852390 4.852305 1.413285 2.782746 0.000000 4.626920 2.736860 4.078100 3.922019 2.496260 4.563327 4.563362 2.805068 1.407359 2.423863 0.000000 4.102385 4.069828 2.763160 4.428727 2.894079 5.235646 5.235616 2.447991 2.432215 1.406392 1.407280 0.000000 2.433805 4.344221 5.209471 1.103182 2.126526 2.142199 2.142186 2.581475 3.463646 3.994155 4.621846 4.837693 0.000000 5.043577 2.664900 6.876184 2.219443 2.912120 1.102033 2.872885 4.187050 3.099535 5.222668 4.392377 5.316140 3.084883 0.000000 4.688646 4.245315 7.222031 2.180282 3.508479 1.105335 2.800638 4.503010 4.288477 5.796968 5.630665 6.280310 2.440920 1.785948 0.000000 3.998017 3.922771 6.043991 2.206764 2.798773 1.104825 3.541407 3.568999 3.512373 4.670106 4.629033 5.123992 2.499063 1.789888 1.787083 0.000000 3.997618 3.923407 6.043863 2.206746 2.798905 3.541392 1.104825 3.568922 3.512768 4.670119 4.629411 5.124199 2.498874 3.895505 3.801835 4.387751 0.000000 4.688738 4.245249 7.222099 2.180279 3.508487 2.800454 1.105336 4.503059 4.288448 5.797010 5.630649 6.280323 2.441067 3.192114 2.566285 3.801819 1.787086 0.000000 5.043292 2.665061 6.875794 2.219443 2.911920 2.873076 1.102033 4.186749 3.099372 5.222319 4.392140 5.315817 3.084885 2.728390 3.192691 3.895566 1.789891 1.785947 0.000000 5.719676 2.813192 4.937839 4.788877 3.473774 5.278710 5.278782 3.897674 2.171614 3.420042 1.092758 2.174682 5.589901 4.906569 6.342762 5.380587 5.381064 6.342730 4.906379 0.000000 4.948405 4.915769 2.875969 5.521374 3.986830 6.295672 6.295641 3.438052 3.429730 2.171803 2.180083 1.092775 5.905092 6.333647 7.351909 6.129372 6.129589 7.351924 6.333308 2.520372 0.000000 0.9144607 0.4421541 0.3194115 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25029 LenC2= 4748 LenP2D= 15382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.92D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1727.49344992456 -1727.54090722943 -0.047457304865 -1727.74634373905 -0.205436509621 -1727.73628798231 0.010055756739 -1727.76757454257 -0.031286560262 -1727.77404157287 -0.006467030300 -1727.77412124387 -0.000079670997 -1727.77412924331 -0.000007999442 -1727.77413029124 -0.000001047931 -1727.77440129636 -0.000271005121 -1727.77440162436 -0.000000328003 -1727.77440150350 0.000000120861 -1727.77440167355 -0.000000170044 -1727.77440167933 -0.000000005785 -1727.77440167976 -0.000000000427 -1727.77440167978 -0.000000000020 -1727.77440167979 -0.000000000012 -1727.77440167980 -0.000000000011 -1727.77440168 18 1.723018961931e+03 -6.082788345127e+03 1.634058521338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44074337e-01 -3.76873557e-01 3.18431289e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010103387 0.036453587 -0.000003380 0.033047903 -0.028782628 0.000003460 -0.035426516 0.016794195 -0.000001647 0.022346999 0.000304995 0.000060683 0.021348418 0.011364670 -0.000003258 0.005444087 0.009107613 -0.010231417 0.005411758 0.009117141 0.010163162 -0.002293503 -0.021157376 0.000016929 -0.035008144 0.004435961 -0.000013840 0.010942133 -0.012311343 0.000009410 -0.001236761 -0.011672729 0.000013222 -0.000965638 -0.008557860 -0.000014254 -0.010190642 0.003059829 0.000002081 0.000158645 -0.007370957 0.001851890 0.002554147 0.006380166 -0.000874690 -0.002845401 -0.000654738 -0.005513566 -0.002855505 -0.000650495 0.005518172 0.002545188 0.006376675 0.000873039 0.000167722 -0.007374935 -0.001854333 0.001923732 -0.004614252 0.000000235 -0.004965234 -0.000247520 -0.000001899 0.036453587 0.011978683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1727.79436843780 -1727.79500129324 -0.000632855445 -1727.79499103292 0.000010260321 -1727.79500428640 -0.000013253477 -1727.79513890904 -0.000134622646 -1727.79513900097 -0.000000091931 -1727.79513879573 0.000000205245 -1727.79513923767 -0.000000441937 -1727.79513924340 -0.000000005730 -1727.79513924406 -0.000000000661 -1727.79513924409 -0.000000000038 -1727.79513924407 0.000000000020 -1727.79513924410 -0.000000000026 -1727.79513924 13 1.722068316011e+03 -6.027685070942e+03 1.607065306621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721064 -100.718896 -100.717670 -9.993442 -9.990163 -9.987276 -9.957446 -9.942596 -9.940423 -9.923460 -9.888458 -9.888447 -9.200039 -9.197828 -9.196847 -7.026047 -7.024006 -7.022600 -7.012069 -7.011425 -7.009786 -7.009127 -7.008945 -7.008451 -0.850788 -0.811530 -0.791124 -0.759906 -0.738240 -0.686453 -0.669220 -0.620314 -0.588610 -0.560494 -0.521454 -0.476230 -0.465132 -0.427811 -0.413084 -0.405532 -0.395508 -0.393029 -0.369365 -0.362468 -0.355064 -0.349032 -0.326341 -0.320669 -0.311552 -0.307238 -0.303254 -0.289598 -0.281670 -0.276160 -0.263308 -0.241536 -0.228551 -0.069141 -0.066791 -0.063147 -0.028518 0.010064 0.063075 0.093782 0.112825 0.116513 0.117892 0.132617 0.142204 0.149677 0.161781 0.177307 0.184821 0.186058 0.191722 0.210599 0.213667 0.214950 0.241199 0.257902 0.258221 0.281631 0.282496 0.311114 0.323489 0.324895 0.339433 0.343503 0.346070 0.361064 0.367295 0.374673 0.383891 0.392699 0.401571 0.418471 0.429026 0.452268 0.457050 0.475262 0.483115 0.508074 0.523670 0.544136 0.550333 0.589785 0.593873 0.626549 0.645504 0.675688 0.676251 0.704220 0.717997 0.726766 0.752240 0.768595 0.793980 0.857911 0.866386 0.907361 0.915907 0.940067 0.958005 1.009455 1.021413 1.048952 1.090826 1.101234 1.112120 1.128482 1.130952 1.149875 1.171573 1.209945 1.223245 1.239780 1.357675 1.415688 5.849728 5.852072 5.881443 5.881766 5.890106 5.900171 5.910030 5.951037 5.966054 8.744678 8.852915 8.922826 22.250474 22.520376 22.539294 22.577052 22.623033 22.629334 22.659050 22.674158 22.762461 217.641314 217.760950 217.838578 137.016798 137.016861 137.016789 15.955612 15.955593 15.955458 15.955414 15.954479 15.954276 15.958662 15.956380 15.957605 21.398239 21.398218 21.397929 20.478950 20.478669 20.478985 20.497632 20.497813 20.497777 20.498143 20.497169 20.497236 1.851168 2.422324 2.644930 2.575360 1.737063 1.761946 2.338034 1.347880 1.550861 1.781352 1.627780 1.345555 1.503990 1.685382 1.474843 2.032894 1.055401 1.070232 1.506850 1.121505 1.925163 1.215158 1.456503 1.578399 1.580470 1.446119 1.655927 2.211800 2.123886 2.359511 2.245080 1.602847 1.927259 1.542154 1.694122 2.671852 2.850055 2.866837 1.837064 1.194513 1.234591 1.097177 1.163094 1.314811 1.089823 1.197003 1.439606 1.038730 1.045549 1.013323 1.245860 1.239107 1.264054 1.295458 1.366589 1.728680 1.312406 1.551248 1.600934 1.459658 1.772961 1.298024 1.828627 1.297754 1.624151 1.759800 2.225529 1.642179 2.584440 2.115113 2.035904 2.385733 2.139836 1.451010 2.399353 2.348132 1.875431 2.656281 2.658828 1.766398 2.327689 2.299604 2.951479 3.215193 3.204608 3.121322 2.681174 3.240466 2.566948 3.091209 2.607669 2.673591 2.998891 3.122514 3.131073 2.962531 3.063502 3.020064 3.192380 3.210289 2.861509 2.865090 3.040134 2.587004 2.885428 2.978719 2.572632 3.394287 3.013285 3.119679 2.534578 3.900298 2.900768 3.324223 16.518562 16.525736 16.576784 16.514893 16.514723 16.579817 16.581243 16.509532 16.508553 34.835982 34.889515 34.923421 57.407487 57.410148 57.408833 57.402451 57.397013 57.394968 57.398259 57.381527 57.385450 561.864072 561.992994 562.080323 1.722068316011D+03 PT726.100S 2017-05-10T11:29:02.000+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 21 Cl Cl Cl C C C C C C C C C H H H H H H H H H 0.030087 0.009793 0.027333 -0.217972 0.798708 -0.704221 -0.704223 -0.374446 -0.385126 -0.157864 -0.229586 -0.224194 0.240716 0.233296 0.222032 0.228160 0.228171 0.222023 0.233293 0.259944 0.264076 0.00000 -9.98728 -9.95745 -9.94260 -9.94042 -9.92346 -9.88846 -9.88845 -9.20004 -9.19783 -9.19685 -7.02605 -7.02401 -7.02260 -7.01207 -7.01143 -7.00979 -7.00913 -7.00895 -7.00845 -0.85079 -0.81153 -0.79112 -0.75991 -0.73824 -0.68645 -0.66922 -0.62031 -0.58861 -0.56049 -0.52145 -0.47623 -0.46513 -0.42781 -0.41308 -0.40553 -0.39551 -0.39303 -0.36937 -0.36247 -0.35506 -0.34903 -0.32634 -0.32067 -0.31155 -0.30724 -0.30325 -0.28960 -0.28167 -0.27616 -0.26331 -0.24154 -0.22855 -0.06914 -0.06679 -0.06315 -0.02852 0.01006 0.06307 0.09378 0.11282 0.11651 0.11789 0.13262 0.14220 0.14968 0.16178 0.17731 0.18482 0.18606 0.19172 0.21060 0.21367 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0.00000 -0.00002 0.00000 -0.00001 -0.00039 0.00006 -0.00020 -0.00006 -0.00033 -0.00010 0.00000 -0.00004 0.00002 -0.00045 -0.00007 0.00002 -0.00010 -0.00001 0.00000 0.00005 0.00000 0.00003 0.00000 0.00006 0.02327 -0.00422 -0.02751 -0.03233 -0.02671 0.05799 -0.03250 0.00000 0.10551 -0.00372 -0.04834 -0.11091 -0.08501 0.11992 -0.08376 0.00384 0.00002 0.02948 -0.19047 -0.00001 0.02735 0.00000 0.00000 0.00308 -0.00002 -0.04222 0.00000 -0.00609 0.00000 0.00950 0.02862 0.00000 0.00000 0.00000 -0.00001 -0.06689 0.00749 0.02690 0.00000 0.00381 -0.05238 -0.00003 0.01944 -0.06007 0.03492 0.04913 0.03805 -0.00001 -0.08062 -0.00024 -0.00450 -0.00630 0.00054 -0.06072 -0.15609 0.00737 0.00006 0.01235 0.00002 0.00002 0.04445 -0.00002 -0.08144 -0.00024 0.09861 0.00056 0.07462 0.00001 0.02207 0.06171 0.02163 0.01616 0.00002 0.00006 0.03458 -0.06153 0.00002 -0.01714 -0.15321 0.00009 0.05349 0.09495 -0.04541 0.02150 -0.03315 -0.00036 0.04943 0.00000 -0.04302 0.00000 0.00267 0.00670 0.03603 0.05546 -0.04217 -0.08236 0.03562 0.38956 -0.00001 0.28755 -0.05899 0.03663 0.04359 -0.00006 -0.01527 0.45012 0.00228 -0.20075 -1.01485 -0.07403 0.00010 -0.20033 -0.67649 -0.71203 0.00000 0.00357 -0.01195 -0.00003 0.00000 0.01088 0.01309 -0.00943 -0.00686 0.02859 -0.00371 -0.02562 0.02042 0.00588 0.00877 0.00525 0.00000 0.00198 -0.00256 0.00259 0.01813 0.00536 -0.00066 -0.00464 0.00005 0.00014 0.00007 -0.00044 0.00343 -0.00052 -0.00107 0.00220 0.00215 0.00065 -0.00002 -0.00027 0.00142 0.00395 0.00201 0.00039 0.00019 0.00056 0.00000 0.00018 0.00000 0.00070 0.00000 0.00020 -0.00197 0.01040 0.01377 0.00885 -0.00288 -0.00845 0.00520 0.00000 -0.00343 0.00490 -0.01034 -0.05870 -0.03950 0.08085 -0.05419 0.02623 0.00002 0.03056 -0.16028 0.00000 -0.00135 0.00000 0.00000 -0.01306 -0.00002 -0.05290 0.00000 -0.02023 0.00000 0.02286 0.03012 0.00000 0.00000 0.00001 -0.00003 -0.15677 0.06438 0.19165 0.00000 0.31205 -0.64669 -0.00035 0.27508 -0.41662 -0.03733 0.35834 0.37159 -0.00015 -0.72894 -0.00228 -0.54772 0.05833 0.00684 -0.75082 -0.65631 0.31437 0.00189 -0.18817 -0.00009 0.00034 0.97233 -0.00043 -1.10119 -0.00497 2.41875 -1.27372 0.48382 0.00013 0.39227 0.53923 0.00345 0.49235 0.00045 0.00059 0.57581 -0.54944 0.00001 0.02787 -1.51625 0.00215 1.51708 -0.54057 -2.55825 0.18715 -0.48779 -0.01068 1.48122 0.00000 -0.69741 -0.00024 -1.12698 -0.41110 0.15906 -0.61643 0.38228 -0.05222 -0.72403 -1.37752 0.00054 -1.04079 0.13169 -0.53668 0.09368 0.00052 -0.82224 0.02780 -0.00063 1.19415 3.30624 -0.18853 -0.00068 0.44674 2.16096 2.30178 0.00000 -0.04647 -0.05366 -0.00012 -0.00001 -0.07980 -0.06609 -0.05322 -0.06942 -0.30926 -0.05215 0.10010 -0.10180 -0.08740 -0.13079 -0.06406 0.00003 -0.06835 0.04432 -0.05223 -0.05889 -0.06511 -0.01210 0.01869 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 0.74384 1.22400 0.97504 1.00939 1.09340 0.92648 1.80337 1.78153 1.80235 0.22701 0.22903 0.22765 0.93413 0.65252 0.91484 0.93452 0.56615 0.96580 0.74384 1.22401 0.97483 1.00975 1.08952 0.93257 1.78748 1.79764 1.80237 0.22844 0.22758 0.22769 0.72921 0.85951 0.91431 0.67248 0.85572 0.97325 0.74384 1.22400 0.97483 1.00995 1.09298 0.92139 1.78402 1.80078 1.80249 0.22876 0.22722 0.22774 0.68547 0.90116 0.91564 0.59665 0.89601 0.97081 1.17431 0.81409 0.72059 0.60204 0.84982 0.90790 0.86440 0.05561 0.17474 0.04128 1.17442 0.81388 0.75662 0.36177 0.90447 0.89351 0.77227 -0.25726 -0.37969 0.19162 1.17425 0.81433 0.72483 0.69577 0.89864 0.93389 0.87138 0.19621 0.22314 0.15403 1.17425 0.81433 0.72483 0.69577 0.89863 0.93389 0.87139 0.19619 0.22315 0.15403 1.17446 0.81383 0.73466 0.77108 0.93305 0.75327 0.85186 0.02432 0.00680 0.26295 1.17448 0.81380 0.73929 0.76556 0.78721 0.90454 0.84168 0.04857 0.01904 0.25912 1.17444 0.81393 0.74239 0.64999 0.78719 0.91832 0.84427 -0.07758 -0.00334 0.24645 1.17437 0.81406 0.75500 0.50952 0.89773 0.95031 0.77261 -0.03417 0.16024 0.22797 1.17437 0.81408 0.75353 0.53505 0.94205 0.90201 0.77518 0.11356 -0.00309 0.22559 0.51466 0.25522 0.50913 0.26101 0.51047 0.27120 0.51047 0.26453 0.51047 0.26453 0.51047 0.27120 0.50914 0.26101 0.51021 0.22424 0.50970 0.22243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl C C C C C C C C C H H H H H H H H H -0.011063 -0.050201 -0.003749 -0.204764 0.768406 -0.686478 -0.686473 -0.326291 -0.353272 -0.096064 -0.227637 -0.232330 0.230125 0.229857 0.218325 0.225002 0.225004 0.218326 0.229859 0.265545 0.267872 0.00000 3.00326747e-01 -4.16882754e-01 -2.14257518e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7634 -1.0596 -0.0001 1.3059 -92.9302 -88.4996 -93.6017 7.9727 0.0002 -0.0005 -1.2530 3.1775 -1.9245 7.9727 0.0002 -0.0005 39.0342 -32.4758 -0.0092 3.1186 -9.7484 -0.0032 12.0114 -3.1831 -0.0023 0.0001 -2542.4359 -1342.4943 -276.2942 181.0666 0.0880 184.0824 -0.0335 0.0944 -0.0309 -633.9816 -486.2514 -291.6203 -0.0138 0.0275 48.8335 0 -1727.7951392 2.851E-9 1.199E-4 -0.9316084,2.3624265,-1.4308181,5.9275015,0.0001139,-0.0003547 C01 [X(C9H9Cl3)] 0.3003267 -0.4168828 -0.0000214 @ -0.000165953 -0.000174088 0.000000170 0.000165681 -0.000231427 0.000001974 0.000147620 0.000052933 -0.000000058 0.000337323 -0.000044017 -0.000003282 -0.000004208 -0.000075657 0.000000168 -0.000164137 -0.000009117 -0.000064590 -0.000163688 -0.000008477 0.000066972 -0.000151945 0.000270853 0.000000702 0.000134216 0.000170569 -0.000001219 -0.000332516 0.000113196 0.000000122 -0.000267513 0.000060152 0.000000259 0.000300266 -0.000146648 -0.000000152 0.000082676 -0.000028244 -0.000001203 0.000036794 0.000023305 -0.000066975 0.000120340 0.000064741 -0.000088069 -0.000102250 -0.000004790 -0.000035207 -0.000101829 -0.000006201 0.000035522 0.000119647 0.000064442 0.000088908 0.000037792 0.000021695 0.000065877 -0.000004082 -0.000072302 0.000000035 -0.000024233 -0.000040917 0.000000046 214.4552999999999 AuxInfo=1/0/N:6,7,11,12,4,9,10,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:21ClClClCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;s3s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000043665 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.4552999999999 0 1 AuxInfo=1/0/N:6,7,11,12,4,9,10,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:21ClClClCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;s3s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8084.inp" -scrdir="/scratch/" chk=000043665-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 000043665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000406 0.000140 0.009606 0.002652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.817203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.7563182979 162 360 162 57 57 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 21 21 21 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 0 214.4552999999999 AuxInfo=1/0/N:6,7,11,12,4,9,10,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:21ClClClCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;s3s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666439 0.000000 3.213787 6.421026 0.000000 3.134193 3.262287 5.393768 0.000000 2.821477 2.845859 4.167025 1.535009 0.000000 4.172443 3.375574 6.367144 1.553554 2.569573 0.000000 4.172276 3.375784 6.367019 1.553548 2.569554 2.580108 0.000000 1.822950 4.127590 2.823984 2.577906 1.429135 3.647601 3.647505 0.000000 4.103667 1.832222 4.594382 2.617641 1.421774 3.254596 3.254659 2.399905 0.000000 2.777223 4.611150 1.811933 3.892066 2.491587 4.852390 4.852306 1.413285 2.782745 0.000000 4.626920 2.736860 4.078100 3.922019 2.496260 4.563326 4.563362 2.805068 1.407359 2.423863 0.000000 4.102385 4.069828 2.763160 4.428728 2.894080 5.235646 5.235617 2.447991 2.432215 1.406392 1.407280 0.000000 2.433805 4.344221 5.209471 1.103182 2.126526 2.142199 2.142186 2.581475 3.463645 3.994155 4.621845 4.837693 0.000000 5.043577 2.664900 6.876184 2.219442 2.912120 1.102033 2.872885 4.187050 3.099535 5.222668 4.392378 5.316140 3.084883 0.000000 4.688647 4.245316 7.222032 2.180282 3.508479 1.105335 2.800638 4.503011 4.288477 5.796969 5.630666 6.280310 2.440921 1.785948 0.000000 3.998017 3.922770 6.043992 2.206764 2.798773 1.104825 3.541407 3.568999 3.512373 4.670106 4.629033 5.123992 2.499063 1.789887 1.787083 0.000000 3.997618 3.923407 6.043863 2.206746 2.798905 3.541392 1.104826 3.568922 3.512768 4.670118 4.629410 5.124199 2.498874 3.895506 3.801835 4.387751 0.000000 4.688738 4.245249 7.222099 2.180279 3.508487 2.800454 1.105336 4.503060 4.288448 5.797011 5.630649 6.280324 2.441067 3.192114 2.566285 3.801819 1.787086 0.000000 5.043292 2.665062 6.875794 2.219443 2.911920 2.873076 1.102033 4.186749 3.099372 5.222320 4.392140 5.315817 3.084885 2.728390 3.192692 3.895566 1.789891 1.785947 0.000000 5.719676 2.813191 4.937839 4.788877 3.473774 5.278710 5.278782 3.897674 2.171614 3.420042 1.092758 2.174682 5.589901 4.906569 6.342762 5.380587 5.381064 6.342731 4.906379 0.000000 4.948405 4.915769 2.875968 5.521374 3.986830 6.295672 6.295641 3.438052 3.429730 2.171802 2.180083 1.092775 5.905091 6.333647 7.351909 6.129372 6.129588 7.351925 6.333308 2.520372 0.000000 C9H9Cl3 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 0 214.4552999999999 AuxInfo=1/0/N:6,7,11,12,4,9,10,5,8,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:21ClClClCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s5;s3s8;s9;s10s11;s4;s6;s6;s6;s7;s7;s7;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9144607 0.4421542 0.3194115 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= 5253 NPrTT= 25029 LenC2= 4748 LenP2D= 15382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.92D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1727.54720529922 -1727.57969345201 -0.032488152797 -1727.76204572842 -0.182352276409 -1727.74874940571 0.013296322709 -1727.78670154474 -0.037952139026 -1727.79504281763 -0.008341272889 -1727.79517255724 -0.000129739607 -1727.79518554976 -0.000012992524 -1727.79518707400 -0.000001524239 -1727.79514232781 0.000044746190 -1727.79514256771 -0.000000239894 -1727.79514237669 0.000000191013 -1727.79514263864 -0.000000261946 -1727.79514264644 -0.000000007798 -1727.79514264671 -0.000000000271 -1727.79514264676 -0.000000000055 -1727.79514264676 0.000000000000 -1727.79514264679 -0.000000000025 -1727.79514265 18 1.722068242818e+03 -6.027684666390e+03 1.607064962627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.07D-15 1.52D-09 XBig12= 3.06D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.07D-15 1.52D-09 XBig12= 5.18D+01 1.51D+00. 63 vectors produced by pass 2 Test12= 9.07D-15 1.52D-09 XBig12= 4.64D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 9.07D-15 1.52D-09 XBig12= 7.02D-04 2.79D-03. 44 vectors produced by pass 4 Test12= 9.07D-15 1.52D-09 XBig12= 1.57D-07 4.98D-05. 7 vectors produced by pass 5 Test12= 9.07D-15 1.52D-09 XBig12= 1.59D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 9.07D-15 1.52D-09 XBig12= 3.34D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.056 2.247 134.742 -0.009 0.000 67.129 311.662 22.966 257.253 -0.018 -0.001 97.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.100S 2017-05-10T11:32:33.000+02:00 -100.72106 -100.71891 -100.71769 -9.99345 -9.99017 -9.98729 -9.95745 -9.94260 -9.94042 -9.92345 -9.88845 -9.88844 -9.20004 -9.19784 -9.19686 -7.02605 -7.02402 -7.02262 -7.01207 -7.01142 -7.00979 -7.00914 -7.00896 -7.00847 -0.85079 -0.81154 -0.79113 -0.75991 -0.73824 -0.68645 -0.66923 -0.62030 -0.58861 -0.56050 -0.52145 -0.47623 -0.46513 -0.42781 -0.41308 -0.40554 -0.39551 -0.39302 -0.36937 -0.36246 -0.35507 -0.34903 -0.32634 -0.32067 -0.31155 -0.30723 -0.30325 -0.28960 -0.28168 -0.27617 -0.26331 -0.24154 -0.22856 -0.06915 -0.06680 -0.06315 -0.02853 0.01006 0.06307 0.09378 0.11282 0.11652 0.11790 0.13261 0.14220 0.14968 0.16178 0.17732 0.18482 0.18606 0.19173 0.21057 0.21367 0.21495 0.24119 0.25789 0.25816 0.28163 0.28249 0.31110 0.32349 0.32491 0.33944 0.34351 0.34608 0.36108 0.36729 0.37468 0.38388 0.39271 0.40157 0.41847 0.42902 0.45226 0.45704 0.47529 0.48310 0.50808 0.52366 0.54415 0.55034 0.58977 0.59388 0.62653 0.64551 0.67567 0.67623 0.70421 0.71800 0.72676 0.75227 0.76859 0.79398 0.85791 0.86637 0.90735 0.91592 0.94007 0.95803 1.00945 1.02146 1.04892 1.09081 1.10124 1.11213 1.12847 1.13096 1.14989 1.17157 1.20993 1.22326 1.23975 1.35768 1.41569 5.84971 5.85207 5.88144 5.88176 5.89009 5.90015 5.91003 5.95102 5.96605 8.74466 8.85289 8.92282 22.25047 22.52037 22.53929 22.57705 22.62303 22.62933 22.65905 22.67416 22.76246 217.64131 217.76093 217.83857 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 Cl Cl Cl C C C C C C C C C H H H H H H H H H -0.011062 -0.050162 -0.003788 -0.204710 0.768417 -0.686430 -0.686425 -0.326257 -0.353268 -0.096094 -0.227662 -0.232347 0.230098 0.229847 0.218316 0.224975 0.224977 0.218318 0.229848 0.265541 0.267869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl C C C C C C C C C -0.011062 -0.050162 -0.003788 0.025388 0.768417 -0.013292 -0.013283 -0.326257 -0.353268 -0.096094 0.037879 0.035522 0.00000 -4.02973093e-01 -3.19033716e-01 2.14218866e-05 1.69056152e+02 2.24668362e+00 1.34742228e+02 -8.73468595e-03 -4.42489739e-04 6.71286449e+01 -11.5296 -7.4456 -5.7051 -0.0043 -0.0030 -0.0022 57.3461 62.4221 96.8246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.2803 62.4194 96.8244 166.8250 187.9841 202.1818 207.9705 209.9944 218.1077 265.5646 286.4484 310.8092 345.9919 374.4053 404.0006 472.3438 531.8330 549.6046 583.4657 616.1077 730.1663 748.7985 787.3764 804.6727 900.8410 925.1146 939.8896 960.6217 1026.8349 1070.5960 1117.5866 1129.4008 1144.3154 1179.7155 1221.6862 1302.3103 1321.1840 1359.9204 1378.4371 1381.1883 1398.7891 1421.3749 1465.5404 1476.7803 1478.9077 1493.8063 1550.9395 1575.8045 2988.8572 2990.9201 3044.8746 3077.7613 3081.4690 3105.1660 3111.6087 3168.2233 3186.9334 5.6760 3.2186 5.9932 1.6882 3.4434 2.3420 2.3740 1.7547 7.6880 3.1505 7.0248 24.7753 4.1402 6.6000 3.1193 5.5625 4.5355 6.3643 5.0242 3.7145 7.9250 7.5873 5.1306 1.3412 2.6789 1.1878 1.3414 1.4122 5.6006 1.8039 2.8865 2.2740 1.6740 1.9157 2.2714 3.1440 1.2644 5.2134 1.1828 1.7032 1.2658 2.1632 1.0429 1.0498 1.0454 1.0619 6.5600 8.8386 1.0359 1.0365 1.0836 1.1000 1.0992 1.0993 1.0979 1.0889 1.0983 0.0110 0.0074 0.0331 0.0277 0.0717 0.0564 0.0605 0.0456 0.2155 0.1309 0.3396 1.4101 0.2920 0.5451 0.3000 0.7312 0.7558 1.1327 1.0077 0.8307 2.4894 2.5065 1.8741 0.5116 1.2809 0.5989 0.6982 0.7678 3.4792 1.2182 2.1242 1.7090 1.2915 1.5709 1.9974 3.1416 1.3003 5.6807 1.3241 1.9143 1.4592 2.5749 1.3197 1.3489 1.3472 1.3961 9.2970 12.9312 5.4524 5.4629 5.9192 6.1390 6.1497 6.2451 6.2628 6.4397 6.5723 0.3684 0.3429 0.7569 0.6547 0.4709 0.7445 0.4536 0.2364 0.5929 0.3923 0.9685 0.0282 4.7296 2.9710 0.8254 12.1110 2.0221 13.4528 2.2920 17.5931 35.3857 0.1970 15.8530 45.2685 23.8879 4.3616 0.0453 0.0002 29.1293 53.7410 1.9607 12.8065 10.2894 19.7931 15.6108 35.8145 0.5816 12.5985 20.3454 0.8720 11.3444 76.4166 1.5600 2.8968 14.9541 12.2187 7.8106 1.5897 37.1586 33.6706 3.6161 17.0508 49.0281 1.0446 29.1494 0.1283 0.6664 17 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 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