Gaussian 09 GINC-KIMIK2159 CBGUSER 000011810 EM64L-G09RevD.01 17-Apr-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 273.35059999999993 0 1 AuxInfo=1/0/N:10,7,6,8,9,12,11,13,1,2,4,3,5/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClClClClClC3CC3C3CC3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s3s9;s4s8;s5s11s12;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14036.inp" -scrdir="/scratch/" chk=000011810.chk nprocshared=12 mem=21GB #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 000011810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 12 8 9 11 12 13 7 8 9 10 14 15 12 11 16 17 18 13 13 1.739 1.739 1.7426 1.7425 1.7436 1.5006 1.3948 1.3949 1.5213 1.0958 1.0956 1.3948 1.395 1.0949 1.0949 1.0949 1.395 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 6 10 10 14 1 1 6 2 2 6 7 7 7 16 16 17 3 3 9 4 4 8 5 5 11 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 9 9 10 14 15 14 15 15 6 12 12 6 11 11 16 17 18 17 18 18 9 13 13 8 13 13 11 12 12 119.9947 119.9962 120.0091 112.3984 111.709 111.7027 109.4033 109.3996 101.6964 118.8387 121.1695 119.9918 118.8659 121.139 119.9951 111.6294 110.0986 111.639 107.8341 107.6449 107.8303 119.7728 120.2298 119.9974 119.74 120.2461 120.0139 120.0072 119.9999 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 14 14 14 15 15 15 1 1 6 6 2 2 6 6 3 3 9 9 4 4 8 8 6 6 6 6 6 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 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 10 14 15 10 14 15 1 12 1 12 2 11 2 11 16 17 18 16 17 18 16 17 18 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 11 -90.0009 33.4237 146.5841 89.9865 -146.5889 -33.4285 0.0537 179.9926 -179.9337 0.0052 0.012 -179.9936 179.9994 -0.0062 -60.269 -179.9995 60.2687 175.0274 55.297 -64.4349 64.4236 -55.3068 -175.0387 -0.0908 179.9337 179.9718 -0.0037 0.0206 179.9999 -179.9736 0.0057 -0.0404 179.975 179.9803 -0.0042 0.0433 -179.9721 -179.9813 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 5886 NPrTT= 27311 LenC2= 5003 LenP2D= 15443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.78D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00758 0.01570 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02164 0.04292 0.05313 0.05583 0.05723 0.09329 0.12781 0.15296 0.16000 0.16011 0.17253 0.22000 0.24989 0.24999 0.25000 0.25000 0.25000 0.25001 0.25111 0.27413 0.30349 0.30443 0.31169 0.31220 0.31575 0.31697 0.33809 0.34161 0.34246 0.34255 0.34263 0.35283 0.42638 0.43296 0.46473 0.46480 0.49995 0.51636 RFO step: Lambda=-1.04761107D-05. 1 2 3 0.00156397 0.00000197 0.00000000 0.00000171 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.42434 3.42434 3.40254 3.40255 3.40001 2.87238 2.68206 2.68202 2.93320 2.08495 2.08497 2.67125 2.67124 2.08683 2.08735 2.08683 2.67267 2.67267 2.12476 2.12463 2.03347 1.95465 1.90610 1.90607 1.90742 1.90742 1.88071 2.07692 2.07062 2.13562 2.07682 2.07070 2.13565 1.93891 1.91957 1.93890 1.88628 1.89226 1.88628 2.10364 2.09226 2.08728 2.10364 2.09226 2.08729 2.09809 2.09809 2.08700 -1.55659 0.55869 2.61133 1.55673 -2.61118 -0.55853 -0.00971 3.12496 -3.12444 0.01024 0.00981 -3.12498 3.12454 -0.01026 -1.05397 -3.14159 1.05400 3.11469 1.02708 -1.06052 1.06051 -1.02710 -3.11471 -0.01135 3.13163 3.13714 -0.00307 0.01125 -3.13171 -3.13712 0.00311 0.00110 -3.13839 -3.13913 0.00457 -0.00110 3.13838 3.13911 -0.00459 0.00034 0.00034 -0.00073 -0.00073 -0.00072 -0.00040 -0.00039 -0.00035 0.00013 -0.00011 -0.00013 0.00021 0.00020 -0.00016 -0.00010 -0.00016 -0.00010 -0.00010 -0.00007 -0.00001 0.00007 -0.00014 0.00009 0.00009 0.00005 0.00005 -0.00015 -0.00082 0.00075 0.00007 -0.00078 0.00072 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00061 -0.00043 -0.00018 0.00062 -0.00043 -0.00019 -0.00008 -0.00008 0.00016 -0.00001 0.00002 -0.00005 0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 0.00005 0.00006 0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00103 -0.00102 -0.00016 -0.00016 -0.00025 -0.00023 0.00006 0.00007 -0.00016 0.00031 0.00031 0.00070 0.00070 0.00014 0.00010 0.00014 0.00018 0.00018 -0.00045 -0.00042 0.00087 0.00034 0.00001 0.00002 0.00011 0.00011 -0.00063 -0.00010 0.00068 -0.00059 -0.00007 0.00066 -0.00059 0.00013 0.00021 0.00013 -0.00012 -0.00025 -0.00012 0.00025 -0.00033 0.00008 0.00025 -0.00033 0.00008 -0.00008 -0.00007 0.00015 0.00010 0.00047 -0.00028 -0.00015 0.00022 -0.00053 -0.00029 -0.00018 -0.00003 0.00008 0.00027 0.00019 0.00001 -0.00007 0.00006 -0.00001 -0.00008 -0.00025 -0.00032 -0.00039 0.00039 0.00032 0.00025 0.00000 0.00012 -0.00011 0.00000 0.00001 -0.00011 0.00009 -0.00003 -0.00006 0.00000 0.00005 0.00011 0.00008 0.00001 -0.00004 -0.00010 0.00267 0.00267 -0.00190 -0.00191 -0.00172 -0.00053 -0.00061 -0.00056 0.00077 -0.00086 -0.00088 -0.00075 -0.00076 -0.00065 -0.00042 -0.00065 -0.00035 -0.00035 0.00058 0.00073 -0.00127 -0.00072 0.00086 0.00090 0.00002 0.00003 -0.00110 -0.00246 0.00131 0.00116 -0.00235 0.00121 0.00114 -0.00010 -0.00014 -0.00009 -0.00003 0.00039 -0.00003 0.00159 -0.00089 -0.00070 0.00162 -0.00090 -0.00072 -0.00020 -0.00020 0.00040 -0.00089 -0.00074 -0.00107 0.00075 0.00090 0.00058 0.00030 0.00075 -0.00129 -0.00084 -0.00040 -0.00073 0.00118 0.00085 -0.00020 -0.00001 0.00018 -0.00082 -0.00063 -0.00045 0.00048 0.00067 0.00085 0.00049 0.00087 0.00005 0.00043 -0.00038 -0.00078 -0.00006 -0.00046 -0.00041 -0.00037 -0.00001 0.00003 0.00040 0.00037 0.00002 -0.00001 0.00164 0.00165 -0.00206 -0.00206 -0.00197 -0.00075 -0.00055 -0.00049 0.00061 -0.00054 -0.00057 -0.00005 -0.00006 -0.00051 -0.00032 -0.00051 -0.00018 -0.00017 0.00013 0.00030 -0.00040 -0.00038 0.00087 0.00091 0.00013 0.00014 -0.00174 -0.00256 0.00199 0.00058 -0.00242 0.00187 0.00055 0.00003 0.00007 0.00005 -0.00015 0.00014 -0.00015 0.00184 -0.00122 -0.00062 0.00187 -0.00123 -0.00064 -0.00028 -0.00027 0.00055 -0.00079 -0.00027 -0.00134 0.00060 0.00112 0.00005 0.00001 0.00058 -0.00132 -0.00075 -0.00013 -0.00055 0.00119 0.00078 -0.00013 -0.00001 0.00010 -0.00107 -0.00095 -0.00084 0.00087 0.00099 0.00110 0.00048 0.00099 -0.00007 0.00044 -0.00037 -0.00089 0.00002 -0.00049 -0.00047 -0.00037 0.00004 0.00014 0.00048 0.00038 -0.00002 -0.00011 3.42598 3.42599 3.40048 3.40049 3.39804 2.87162 2.68151 2.68152 2.93381 2.08441 2.08440 2.67120 2.67119 2.08632 2.08702 2.08632 2.67250 2.67250 2.12489 2.12494 2.03307 1.95428 1.90697 1.90699 1.90755 1.90756 1.87897 2.07436 2.07261 2.13620 2.07439 2.07258 2.13620 1.93894 1.91964 1.93894 1.88613 1.89240 1.88613 2.10549 2.09105 2.08665 2.10550 2.09103 2.08665 2.09781 2.09782 2.08756 -1.55738 0.55841 2.60999 1.55733 -2.61006 -0.55848 -0.00970 3.12554 -3.12576 0.00948 0.00968 -3.12553 3.12573 -0.00947 -1.05411 3.14159 1.05409 3.11362 1.02612 -1.06137 1.06138 -1.02612 -3.11361 -0.01086 3.13261 3.13707 -0.00263 0.01088 -3.13260 -3.13709 0.00261 0.00063 -3.13876 -3.13909 0.00471 -0.00062 3.13876 3.13910 -0.00470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000825 0.000267 0.006855 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.198462e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 12 8 9 11 12 13 7 8 9 10 14 15 12 11 16 17 18 13 13 1.8121 1.8121 1.8005 1.8006 1.7992 1.52 1.4193 1.4193 1.5522 1.1033 1.1033 1.4136 1.4136 1.1043 1.1046 1.1043 1.4143 1.4143 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 8 6 6 6 10 10 14 1 1 6 2 2 6 7 7 7 16 16 17 3 3 9 4 4 8 5 5 11 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 9 9 10 14 15 14 15 15 6 12 12 6 11 11 16 17 18 17 18 18 9 13 13 8 13 13 11 12 12 121.7396 121.7326 116.5092 111.9933 109.2118 109.21 109.287 109.2871 107.7566 118.999 118.6377 122.3622 118.9928 118.6425 122.3636 111.0916 109.983 111.0906 108.0761 108.4182 108.076 120.5299 119.8779 119.5921 120.5295 119.8775 119.593 120.2117 120.2116 119.5765 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0008|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0007|-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 = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 9 9 9 7 7 9 9 7 7 8 8 6 6 6 14 14 14 15 15 15 1 1 6 6 2 2 6 6 3 3 9 9 4 4 8 6 6 6 6 6 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 11 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 10 14 15 10 14 15 1 12 1 12 2 11 2 11 16 17 18 16 17 18 16 17 18 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 -89.1862 32.0104 149.6184 89.1941 -149.6093 -32.0013 -0.5565 179.0471 -179.017 0.5865 0.5621 -179.0483 179.0228 -0.5876 -60.3881 180.0004 60.3896 178.4588 58.8473 -60.7635 60.7628 -58.8487 -178.4595 -0.6503 179.4291 179.7448 -0.1758 0.6448 -179.4337 -179.7435 0.1781 0.063 -179.8163 -179.859 0.2617 -0.0632 179.816 179.858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.52377 -0.60954 0.29950 -0.80645 -0.66133 0.13175 0.24125 0.34675 -0.13248 0.23710 0.00647 0.00395 0.00910 0.00419 0.00391 -0.01421 0.00329 0.00788 -0.00661 0.00713 -0.00914 -0.00743 0.00270 -0.01252 0.01011 0.01375 -0.00038 -0.00440 -0.00835 -0.00336 0.01355 -0.00314 -0.00385 0.02208 -0.00504 0.00821 0.00083 0.00459 0.00256 -0.00018 -0.00088 -0.00162 -0.00060 0.00002 0.00001 0.00001 0.00002 0.00003 0.00037 -0.00011 0.00081 0.00149 -0.00060 -0.00044 -0.00014 0.00389 0.00021 0.00063 0.00040 0.00032 0.00088 0.00020 0.00009 -0.00005 -0.00002 -0.00017 0.00033 0.00036 -0.00013 -0.00090 -0.00010 -0.00008 0.00001 0.00013 -0.00007 0.00000 -0.00442 0.00684 -0.00154 0.00925 0.00151 0.00513 0.00031 -0.00265 0.00934 0.01578 -0.01012 -0.02513 0.02755 -0.00148 0.01032 -0.00365 0.00828 -0.01629 0.04296 0.01532 0.06786 -0.00759 0.05165 -0.06819 0.07742 0.07462 0.01291 0.03446 0.10708 0.02865 -0.05402 -0.00553 -0.00009 0.03075 0.00319 0.00088 0.00348 -0.00106 0.02779 0.00135 -0.00273 -0.00552 -0.02484 -0.10164 -0.35081 -0.77570 -0.12619 1.27479 -0.34653 1.02837 -0.79406 0.03229 -0.70326 -0.48907 0.93756 0.44346 -0.01855 0.09103 -0.72395 -0.01417 -0.11959 -0.51945 -0.32970 0.03829 0.07836 -0.11371 0.09226 0.04961 0.15339 0.33020 -0.36872 -0.53081 -0.47110 -0.42292 -0.61556 -0.34555 -0.25203 0.35382 0.32100 -0.00367 0.07747 0.32244 0.10963 0.17591 -0.06846 -0.01483 0.03956 -0.02715 0.29186 0.07674 0.14569 -0.13672 0.26284 -0.16372 -0.16451 0.51708 -0.00195 -1.27481 0.19648 0.42277 -0.52560 0.50874 0.06546 0.04563 1.09903 1.30894 0.07429 1.56755 0.72004 -0.30520 -0.17224 -0.92925 0.29558 0.10847 -0.03379 -0.00639 -0.01864 -0.01852 -0.02252 0.05963 -0.02231 -0.00938 -0.00395 -0.03345 0.03024 0.05687 -0.00932 0.07151 -0.04237 -0.08427 0.00187 0.01598 0.02279 0.01360 -0.03848 0.03428 0.00610 -0.13628 0.10376 -0.06734 -0.01508 0.00666 -0.01653 0.00065 0.00274 0.00385 0.00290 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97483 1.00908 1.09448 0.91775 1.79809 1.78808 1.80214 0.22713 0.22795 0.22737 0.87077 0.74334 0.91566 0.80444 0.62116 0.94591 0.74383 1.22402 0.97483 1.00908 1.09447 0.91778 1.79812 1.78806 1.80214 0.22713 0.22795 0.22737 0.87110 0.74304 0.91563 0.80490 0.62076 0.94587 0.74384 1.22401 0.97486 1.00933 1.09557 0.91532 1.79891 1.78694 1.80221 0.22708 0.22816 0.22744 0.88129 0.72761 0.91582 0.81543 0.60359 0.94848 0.74384 1.22401 0.97486 1.00933 1.09556 0.91533 1.79893 1.78692 1.80221 0.22708 0.22817 0.22744 0.88160 0.72731 0.91582 0.81587 0.60318 0.94851 0.74384 1.22401 0.97487 1.00934 1.09640 0.91351 1.78135 1.80450 1.80213 0.22870 0.22654 0.22743 0.65539 0.95353 0.91499 0.50371 0.91013 0.94509 1.17432 0.81388 0.75766 0.28073 0.93128 0.89548 0.78859 -0.13747 -0.59546 0.16702 1.17417 0.81421 0.71909 0.66323 0.84534 0.96502 0.90101 0.07823 0.26600 0.13607 1.17429 0.81383 0.73409 0.70611 0.90138 0.84478 0.86898 0.11695 0.02945 0.25618 1.17429 0.81383 0.73409 0.70624 0.90137 0.84468 0.86895 0.11770 0.02904 0.25617 1.17421 0.81437 0.72754 0.66644 0.91396 0.93712 0.87401 0.20031 0.22939 0.13295 1.17430 0.81388 0.73650 0.63792 0.90599 0.83463 0.87074 -0.03545 -0.06421 0.23383 1.17430 0.81388 0.73651 0.63781 0.90613 0.83459 0.87078 -0.03562 -0.06456 0.23379 1.17428 0.81391 0.73267 0.67029 0.80375 0.93471 0.87607 -0.04421 -0.06311 0.23234 0.51425 0.23975 0.51432 0.23965 0.51358 0.25401 0.51437 0.25564 0.51361 0.25394 -2.0325 -0.0010 -0.1171 2.0359 -105.9211 -113.0395 -109.4029 -0.0006 0.4755 0.0009 3.5334 -3.5850 0.0516 -0.0006 0.4755 0.0009 -82.3049 -0.0293 -1.9942 -21.9921 -0.0123 -2.6609 -23.0864 -0.0079 -0.0845 -0.0041 -2607.7011 -2448.2646 -201.0015 0.0522 -8.0690 0.0655 -0.0023 -20.6243 -0.0179 -847.7711 -485.8215 -452.4017 -0.0017 -4.2922 0.0265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.35059999999993 AuxInfo=1/0/N:10,7,6,8,9,12,11,13,1,2,4,3,5/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClClClClClC3CC3C3CC3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s3s9;s4s8;s5s11s12;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.575440 0.000000 6.422877 3.197117 0.000000 3.196978 6.422866 5.565868 0.000000 5.559489 5.559572 3.216629 3.216613 0.000000 2.791355 2.791248 4.134773 4.134787 4.671071 0.000000 3.111168 3.110816 5.357361 5.357480 6.190954 1.519998 0.000000 1.812083 4.091687 4.611009 2.797495 4.105768 1.419285 2.567978 0.000000 4.091739 1.812081 2.797495 4.610996 4.105764 1.419263 2.567871 2.413886 0.000000 3.691128 3.690962 6.023717 6.023755 6.909713 2.546916 1.552182 3.404346 3.404307 0.000000 4.622346 2.781628 1.800549 4.104549 2.792553 2.481991 3.877689 2.810474 1.413561 4.649432 0.000000 2.781562 4.622329 4.104548 1.800554 2.792549 2.481994 3.877754 1.413562 2.810456 4.649448 2.444423 0.000000 4.103261 4.103302 2.789159 2.789156 1.799206 2.871871 4.391750 2.443976 2.443966 5.164732 1.414316 1.414314 0.000000 2.637523 4.109877 6.185317 5.323488 6.641693 2.152061 1.103307 2.706460 3.409782 2.181251 4.598304 4.097349 4.872550 0.000000 4.110303 2.636926 5.323190 6.185417 6.641585 2.152047 1.103319 3.409882 2.706246 2.181261 4.097153 4.598327 4.872457 1.782440 0.000000 4.489109 3.188005 5.544009 6.380207 6.791235 2.820869 2.205088 3.836721 3.224277 1.104303 4.411376 4.882547 5.122368 3.105767 2.540187 0.000000 4.366591 4.366305 6.984770 6.984871 7.988037 3.497790 2.191161 4.357416 4.357340 1.104575 5.668882 5.668931 6.226186 2.511258 2.511274 1.787882 0.000000 3.187992 4.489063 6.380300 5.544043 6.791323 2.820866 2.205077 3.224285 3.836749 1.104305 4.882626 4.411413 5.122439 2.540171 3.105771 1.791528 1.787883 0.000000 0.4404967 0.4256161 0.2218257 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= 169 169 169 169 169 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 27311 LenC2= 4966 LenP2D= 15277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.41D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 169 169 169 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2607.06904926791 -2607.09190722586 -0.022857957956 -2607.21553006188 -0.123622836020 -2607.24328359874 -0.027753536860 -2607.27380077818 -0.030517179437 -2607.27544840761 -0.001647629433 -2607.27581594867 -0.000367541055 -2607.27582314089 -0.000007192223 -2607.27582560720 -0.000002466309 -2607.27608050249 -0.000254895288 -2607.27608097188 -0.000000469397 -2607.27608090393 0.000000067950 -2607.27608100648 -0.000000102548 -2607.27608100766 -0.000000001175 -2607.27608100778 -0.000000000127 -2607.27608100778 0.000000000001 -2607.27608100781 -0.000000000027 -2607.27608100781 -0.000000000001 -2607.27608101 18 2.600260731749e+03 -8.894757065099e+03 2.329409966382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135774001. IVT= 119026 IEndB= 119026 NGot= 2818572288 MDV= 2685763068 LenX= 2685763068 LenY= 2685730227 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.99649462e-01 -3.92241803e-04 -4.60885750e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.012383579 0.029880635 -0.000892108 -0.012426884 -0.029864235 -0.000885560 0.014765678 -0.024254904 0.001487183 0.014822956 0.024284545 0.001492220 0.026782582 0.000008998 0.002789603 -0.022824561 -0.000104420 -0.007258185 -0.010142417 0.000038680 -0.013818458 0.009032523 -0.017016936 0.001226826 0.009199471 0.017014617 0.001168689 -0.004888430 -0.000044991 0.008201890 -0.004184325 0.000302062 -0.000031185 -0.004099533 -0.000180760 -0.000044230 -0.005349691 -0.000023692 -0.000707698 0.002794505 0.009079723 0.000603149 0.002763691 -0.009156910 0.000552313 0.001299161 -0.005388182 0.003039815 -0.006479682 -0.000006726 0.000012721 0.001318534 0.005432498 0.003063016 0.029880635 0.010983784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2607.29002658520 -2607.29009298462 -0.000066399422 -2607.29008126351 0.000011721115 -2607.29010142491 -0.000020161406 -2607.29010177121 -0.000000346300 -2607.29010187478 -0.000000103570 -2607.29010188618 -0.000000011401 -2607.29010188653 -0.000000000344 -2607.29010188664 -0.000000000111 -2607.29010188671 -0.000000000066 -2607.29010189 10 2.599287705854e+03 -8.832511985056e+03 2.298874043990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135774001. IVT= 119026 IEndB= 119026 NGot= 2818572288 MDV= 2685763068 LenX= 2685763068 LenY= 2685730227 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.00230 0.00032 -0.00095 0.00170 -0.00045 0.00001 0.00001 0.00002 0.00002 0.00001 0.00033 -0.00014 0.00067 -0.00149 0.00043 -0.00049 -0.00016 0.00376 0.00030 0.00022 0.00026 -0.00004 0.00101 -0.00007 -0.00002 -0.00015 0.00022 0.00004 -0.00009 0.00030 0.00029 -0.00006 0.00004 0.00011 -0.00026 -0.00071 -0.00007 0.00000 -0.00409 0.00636 -0.00131 0.00911 0.00093 0.00390 0.00074 0.00189 0.00880 0.01725 -0.01111 -0.02379 0.02737 0.00005 0.01268 -0.01029 0.01103 -0.01676 0.04973 0.02073 -0.05737 0.05134 -0.01858 0.08974 -0.05481 0.12659 -0.00036 -0.07220 0.02650 0.01469 -0.03139 -0.00553 0.00143 0.02237 -0.00098 0.00051 -0.00005 0.00242 0.02515 0.00354 -0.00696 -0.00563 -0.01283 -0.06278 0.22584 -0.83271 0.05041 1.34334 -0.49896 0.39614 0.83892 -0.56255 -0.78880 -0.13778 0.96151 0.51315 -0.07703 -0.08164 -0.57440 0.04396 -0.57833 -0.21649 0.16700 -0.08736 -0.00297 -0.09447 0.24957 -0.05862 -0.40240 -0.13315 -0.46418 -0.58378 0.24073 0.56550 -0.15278 -0.50583 0.18487 -0.25646 0.36081 0.10497 -0.06611 0.25805 -0.06304 0.16394 0.12438 -0.01249 0.04124 -0.05641 0.26271 0.15136 0.13814 -0.14950 0.27949 -0.08182 -0.17206 0.54004 -0.05631 -1.12103 -0.19867 0.58842 0.38498 0.53555 -0.23985 0.06274 1.65869 1.40252 0.28394 0.33471 0.72281 -0.63643 -0.08704 -0.90158 0.22352 0.07331 -0.02958 -0.01053 0.01772 -0.02148 0.01962 0.05117 0.02774 0.00917 -0.02739 -0.01123 0.01262 0.04963 -0.00461 0.05901 -0.03426 -0.07499 -0.00307 0.01696 -0.02534 0.01152 -0.03470 0.03701 0.00772 -0.13369 0.09949 -0.06310 0.00688 0.01284 -0.01463 -0.00068 0.00298 -0.00438 0.00252 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97504 1.00945 1.09514 0.92415 1.79846 1.78640 1.80233 0.22738 0.22844 0.22759 0.87197 0.71706 0.91526 0.83764 0.63576 0.96046 0.74385 1.22399 0.97504 1.00945 1.09514 0.92415 1.79847 1.78639 1.80233 0.22738 0.22844 0.22759 0.87211 0.71693 0.91526 0.83782 0.63558 0.96045 0.74385 1.22398 0.97510 1.00947 1.09826 0.91607 1.79844 1.78616 1.80241 0.22729 0.22849 0.22756 0.87310 0.71401 0.91667 0.82583 0.62262 0.95667 0.74385 1.22398 0.97510 1.00947 1.09826 0.91607 1.79846 1.78614 1.80241 0.22729 0.22849 0.22756 0.87327 0.71383 0.91667 0.82605 0.62239 0.95667 0.74385 1.22398 0.97510 1.00949 1.09882 0.91493 1.78032 1.80441 1.80225 0.22905 0.22668 0.22756 0.63845 0.95070 0.91479 0.52260 0.92373 0.95267 1.17440 0.81391 0.75839 0.32679 0.92490 0.87523 0.77926 -0.14127 -0.48113 0.17885 1.17424 0.81423 0.72072 0.67533 0.82559 0.96155 0.89368 0.07528 0.25671 0.13009 1.17442 0.81386 0.73334 0.74716 0.88296 0.81126 0.85738 0.06249 0.01978 0.25600 1.17442 0.81386 0.73335 0.74713 0.88306 0.81117 0.85738 0.06248 0.01974 0.25600 1.17426 0.81439 0.72636 0.68198 0.90781 0.93281 0.86023 0.20132 0.22567 0.13497 1.17439 0.81393 0.73452 0.66599 0.88909 0.81281 0.86003 -0.05531 -0.05125 0.23554 1.17439 0.81393 0.73452 0.66598 0.88917 0.81273 0.86003 -0.05536 -0.05123 0.23554 1.17439 0.81395 0.73164 0.70458 0.78169 0.91898 0.86172 -0.03155 -0.08775 0.23557 0.51024 0.25045 0.51024 0.25046 0.50960 0.25993 0.51018 0.26090 0.50960 0.25993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C H H H H H 0.019646 0.019645 0.054020 0.054022 0.060612 0.790678 -0.527411 -0.358641 -0.358574 -0.659803 -0.079742 -0.079703 -0.103208 0.239311 0.239301 0.230468 0.228912 0.230467 0.00000 -8.42445298e-01 -3.17122987e-04 -2.13023068e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1413 -0.0008 -0.0541 2.1420 -105.7561 -113.8704 -110.1093 0.0028 0.2576 0.0002 4.1558 -3.9585 -0.1973 0.0028 0.2576 0.0002 -91.7671 -0.0502 -1.1827 -23.6650 -0.0251 -1.2704 -25.9968 -0.0179 0.3832 -0.0009 -2705.9327 -2573.1580 -206.0255 -0.0370 -14.0889 -0.0538 -0.0083 -24.0425 -0.0151 -886.0499 -506.2492 -476.7450 -0.0028 -4.8902 -0.0183 0 -2607.2901019 5.349E-9 3.359E-4 3.089768,-2.9430554,-0.1467126,0.0021021,0.1915522,0.0001304 C01 [X(C8H5Cl5)] -0.8424453 -0.0003171 -0.0213023 @ -0.000561944 0.000071230 -0.000087678 -0.000544047 -0.000086835 -0.000081555 -0.000098356 0.000785279 -0.000017834 -0.000095905 -0.000786540 -0.000017403 -0.000718438 -0.000001704 -0.000071021 -0.000507258 0.000012305 0.000111458 0.000606198 0.000003796 -0.000030627 0.000399949 -0.000596239 0.000027891 0.000406550 0.000588001 0.000019022 -0.000013591 0.000002535 0.000258213 0.000346166 -0.000749916 0.000070647 0.000346842 0.000749087 0.000067811 0.000620790 -0.000001325 0.000018880 -0.000083658 -0.000217084 -0.000071307 -0.000083996 0.000229114 -0.000068142 -0.000056655 0.000124777 -0.000082013 0.000095183 0.000000004 0.000035214 -0.000057830 -0.000126485 -0.000081556 273.35059999999993 AuxInfo=1/0/N:10,7,6,8,9,12,11,13,1,2,4,3,5/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClClClClClC3CC3C3CC3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s3s9;s4s8;s5s11s12;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2200 CBGUSER 000011810 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 273.35059999999993 0 1 AuxInfo=1/0/N:10,7,6,8,9,12,11,13,1,2,4,3,5/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClClClClClC3CC3C3CC3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s3s9;s4s8;s5s11s12;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-124193.inp" -scrdir="/scratch/" chk=000011810-Freq.chk nprocshared=24 mem=100GB #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 000011810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000782 0.000336 0.007336 0.002546 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.167449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.0601248481 180 392 180 69 69 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.35059999999993 AuxInfo=1/0/N:10,7,6,8,9,12,11,13,1,2,4,3,5/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClClClClClC3CC3C3CC3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s3s9;s4s8;s5s11s12;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.575440 0.000000 6.422877 3.197116 0.000000 3.196978 6.422866 5.565868 0.000000 5.559489 5.559572 3.216629 3.216613 0.000000 2.791355 2.791248 4.134773 4.134787 4.671071 0.000000 3.111167 3.110816 5.357361 5.357480 6.190954 1.519998 0.000000 1.812083 4.091687 4.611009 2.797495 4.105768 1.419285 2.567978 0.000000 4.091740 1.812081 2.797494 4.610997 4.105764 1.419263 2.567872 2.413886 0.000000 3.691129 3.690961 6.023717 6.023756 6.909714 2.546916 1.552181 3.404346 3.404308 0.000000 4.622346 2.781628 1.800549 4.104549 2.792552 2.481991 3.877689 2.810474 1.413561 4.649432 0.000000 2.781562 4.622329 4.104548 1.800555 2.792549 2.481994 3.877754 1.413562 2.810456 4.649448 2.444422 0.000000 4.103261 4.103301 2.789159 2.789157 1.799206 2.871872 4.391750 2.443976 2.443966 5.164733 1.414316 1.414315 0.000000 2.637523 4.109878 6.185317 5.323489 6.641694 2.152061 1.103308 2.706460 3.409783 2.181252 4.598304 4.097350 4.872550 0.000000 4.110303 2.636927 5.323190 6.185417 6.641586 2.152047 1.103320 3.409882 2.706247 2.181261 4.097154 4.598327 4.872457 1.782440 0.000000 4.489109 3.188005 5.544009 6.380207 6.791235 2.820869 2.205088 3.836721 3.224278 1.104303 4.411376 4.882547 5.122368 3.105767 2.540188 0.000000 4.366591 4.366304 6.984769 6.984872 7.988036 3.497789 2.191160 4.357416 4.357340 1.104575 5.668882 5.668931 6.226186 2.511258 2.511274 1.787881 0.000000 3.187992 4.489063 6.380300 5.544044 6.791323 2.820866 2.205077 3.224286 3.836749 1.104306 4.882626 4.411413 5.122440 2.540172 3.105772 1.791528 1.787883 0.000000 C8H5Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.35059999999993 AuxInfo=1/0/N:10,7,6,8,9,12,11,13,1,2,4,3,5/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18ClClClClClC3CC3C3CC3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s3s9;s4s8;s5s11s12;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.4404967 0.4256161 0.2218257 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= 5886 NPrTT= 27311 LenC2= 4966 LenP2D= 15277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.41D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 169 169 169 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2607.10909771356 -2607.12449134636 -0.015393632792 -2607.21523377878 -0.090742432425 -2607.25574191927 -0.040508140491 -2607.28725308047 -0.031511161197 -2607.28922675133 -0.001973670859 -2607.28976696767 -0.000540216344 -2607.28978167142 -0.000014703749 -2607.28978610027 -0.000004428850 -2607.29010352259 -0.000317422320 -2607.29010386638 -0.000000343793 -2607.29010371320 0.000000153182 -2607.29010396071 -0.000000247503 -2607.29010396193 -0.000000001220 -2607.29010396206 -0.000000000133 -2607.29010396211 -0.000000000049 -2607.29010396209 0.000000000017 -2607.29010396209 0.000000000004 -2607.29010396 18 2.599287710057e+03 -8.832511982794e+03 2.298874043926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135776449. IVT= 121474 IEndB= 121474 NGot= 13421772800 MDV= 13288961132 LenX= 13288961132 LenY= 13288928291 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 13421772436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660750. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.34D-14 1.75D-09 XBig12= 3.51D+02 1.06D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.34D-14 1.75D-09 XBig12= 6.20D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 1.34D-14 1.75D-09 XBig12= 8.64D-01 1.74D-01. 54 vectors produced by pass 3 Test12= 1.34D-14 1.75D-09 XBig12= 1.59D-03 4.94D-03. 50 vectors produced by pass 4 Test12= 1.34D-14 1.75D-09 XBig12= 6.69D-07 1.09D-04. 17 vectors produced by pass 5 Test12= 1.34D-14 1.75D-09 XBig12= 1.36D-10 1.47D-06. 2 vectors produced by pass 6 Test12= 1.34D-14 1.75D-09 XBig12= 2.22D-14 1.75D-08. 1 vectors produced by pass 7 Test12= 1.34D-14 1.75D-09 XBig12= 1.36D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.406 0.002 174.191 3.694 -0.002 60.023 308.122 0.019 342.837 15.479 -0.008 88.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521.799S 2017-04-17T02:26:04.000+02:00 -100.73464 -100.73383 -100.73383 -100.73375 -100.73375 -10.01222 -10.01069 -10.01065 -10.00668 -10.00667 -9.97090 -9.92507 -9.90187 -9.21343 -9.21270 -9.21269 -9.21265 -9.21263 -7.04005 -7.03922 -7.03922 -7.03886 -7.03886 -7.02529 -7.02469 -7.02469 -7.02453 -7.02453 -7.02435 -7.02392 -7.02392 -7.02357 -7.02357 -0.88212 -0.84005 -0.83010 -0.79916 -0.79067 -0.76878 -0.73211 -0.68134 -0.67646 -0.60057 -0.57294 -0.55222 -0.50478 -0.47839 -0.43845 -0.42676 -0.42439 -0.41595 -0.40964 -0.39352 -0.37841 -0.36459 -0.36003 -0.33514 -0.33284 -0.32336 -0.31185 -0.30993 -0.30827 -0.30559 -0.29607 -0.28686 -0.28352 -0.26870 -0.24204 -0.23955 -0.10152 -0.08277 -0.08247 -0.04880 -0.03149 -0.00243 0.01698 0.04754 0.09663 0.09869 0.14208 0.14888 0.15295 0.16021 0.17313 0.18757 0.19187 0.21603 0.22687 0.23662 0.25265 0.26618 0.27719 0.30937 0.31327 0.32195 0.32901 0.33427 0.33999 0.34880 0.36454 0.37526 0.38593 0.38661 0.40694 0.43663 0.45503 0.46063 0.46898 0.48612 0.49621 0.49955 0.53899 0.54501 0.58916 0.60559 0.61850 0.63045 0.64207 0.65207 0.65989 0.68081 0.68711 0.70085 0.70517 0.72401 0.76614 0.77234 0.78683 0.81626 0.86047 0.90322 0.90380 0.92897 0.95354 0.96625 1.01323 1.02494 1.08191 1.08416 1.09103 1.10025 1.10361 1.13286 1.16709 1.22986 1.26725 1.36281 5.81053 5.81769 5.83914 5.84415 5.84920 5.85975 5.86864 5.87244 5.88314 5.88575 5.89098 5.90229 5.90298 5.94935 5.99230 8.62627 8.78509 8.85406 8.92015 8.94650 22.20604 22.50738 22.51420 22.56472 22.62918 22.63047 22.63739 22.76149 217.50645 217.68897 217.76648 217.84251 217.86119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C H H H H H 0.019660 0.019658 0.054016 0.054017 0.060616 0.790765 -0.527396 -0.358698 -0.358629 -0.659796 -0.079747 -0.079705 -0.103205 0.239309 0.239298 0.230465 0.228909 0.230463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl C C C C C C C C 0.019660 0.019658 0.054016 0.054017 0.060616 0.790765 -0.048790 -0.358698 -0.358629 0.030042 -0.079747 -0.079705 -0.103205 0.00000 -8.42718319e-01 3.89975721e-04 -2.21720583e-03 1.72405970e+02 1.62383565e-03 1.74190935e+02 3.69433252e+00 -1.93186979e-03 6.00232189e+01 -6.5428 -0.0003 0.0031 0.0033 0.2609 9.0408 59.0081 61.3730 70.2927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.0024 61.3645 70.2898 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1.3690 8.7248 4.9281 9.3489 1.3978 1.3645 1.3328 1.3959 12.8675 15.7691 5.4491 5.7124 6.1363 6.1841 6.2420 0.0406 0.4856 0.0883 0.1625 0.0785 0.1757 0.1539 0.1875 0.0345 0.0011 0.4312 0.2129 0.0749 0.0000 1.5528 0.2418 1.6660 6.0688 0.9686 0.0031 57.1395 1.7068 45.8049 2.8817 18.5911 1.8899 0.4963 0.5645 0.1730 42.4084 19.5952 32.1969 20.7317 2.9941 106.6517 35.8522 76.4168 16.4511 6.4618 13.5110 15.2797 0.2708 3.9943 30.4890 14.5136 0.8813 35.6882 19.4754 17 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.02 -0.04 -0.13 0.02 -0.04 0.13 0.04 -0.01 -0.17 -0.04 -0.01 0.17 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.01 -0.03 0.02 0.00 0.34 0.00 0.01 -0.02 -0.04 -0.01 -0.02 0.04 0.00 -0.01 0.00 0.03 -0.14 -0.21 -0.03 -0.14 0.21 -0.05 0.46 0.21 0.00 0.37 0.00 0.05 0.46 -0.20 0.00 0.00 -0.12 0.00 0.00 -0.12 -0.01 0.00 -0.09 -0.01 0.00 -0.09 -0.03 0.00 0.23 -0.01 0.00 0.02 -0.03 0.00 0.20 -0.01 0.00 -0.04 -0.01 0.00 -0.04 0.19 0.00 0.31 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 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