Gaussian 09 GINC-KIMIK2072 CBGUSER 000032935 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:8,5,7,3,6,1,4,2/CRV:5.3,7.3/rA:24CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23416.inp" -scrdir="/scratch/" chk=000032935.chk nprocshared=4 mem=3GB #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 000032935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 2 3 9 10 4 11 12 5 13 14 6 15 16 17 18 7 19 8 20 21 22 23 24 1.5301 1.5289 1.0974 1.0976 1.5011 1.0967 1.0966 1.5204 1.0963 1.0962 1.341 1.0873 1.0947 1.0946 1.0945 1.5 1.0871 1.5208 1.096 1.0966 1.0948 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 6 3 3 3 16 16 17 4 4 7 6 6 6 8 8 20 7 7 7 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 15 16 17 18 17 18 18 7 19 19 8 20 21 20 21 21 22 23 24 23 24 24 111.2613 109.9088 109.6454 109.5527 109.4175 106.9558 111.2472 109.699 109.6434 110.7227 108.4883 106.9319 111.4945 109.8962 109.8392 109.0308 109.2475 107.2306 123.7874 116.9199 119.2794 110.9884 111.0186 110.2545 108.3192 108.0774 108.0766 123.7781 119.5615 116.6517 111.377 109.0599 110.3526 110.0316 109.3434 106.5597 110.1471 111.3407 111.1876 107.9189 107.9643 108.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 11 11 12 12 1 1 1 13 13 13 14 14 14 2 2 15 15 4 4 4 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 6 15 6 15 16 17 18 16 17 18 16 17 18 7 19 7 19 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 -178.6419 -55.7904 61.3549 59.8335 -177.315 -60.1697 -57.4651 65.3864 -177.4683 178.4268 57.4147 -60.3264 -59.8412 179.1467 61.4056 57.1168 -63.8953 178.3636 122.2316 -59.111 -0.0296 178.6278 -117.0832 61.5742 60.1911 -60.3427 179.915 -178.2931 61.1731 -58.5692 -61.3996 178.0667 58.3243 179.5572 -1.5568 0.9297 179.8157 90.0008 -148.37 -31.6398 -88.9151 32.7141 149.4443 178.9981 -61.3196 59.3577 57.9353 177.6176 -61.7052 -58.7767 60.9056 -178.4172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3059 LenP2D= 10641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.21D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00193 0.00364 0.00471 0.00494 0.00663 0.01634 0.01776 0.02902 0.03509 0.03555 0.04123 0.04259 0.04843 0.04891 0.05381 0.05512 0.05543 0.05600 0.05631 0.05659 0.08391 0.08447 0.09268 0.09404 0.12240 0.12265 0.12841 0.12917 0.15426 0.15937 0.15999 0.16000 0.16002 0.16040 0.16055 0.16315 0.21576 0.21914 0.21931 0.21959 0.22242 0.23771 0.29192 0.29694 0.29752 0.31069 0.32369 0.32877 0.33910 0.33978 0.34025 0.34079 0.34091 0.34100 0.34140 0.34188 0.34208 0.34259 0.34278 0.34286 0.34313 0.34892 0.35129 0.36078 0.57702 RFO step: Lambda=-1.60765933D-08. 1 2 3 0.00201056 0.00000223 0.00000000 0.00000167 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.93417 2.92094 2.09760 2.09506 2.86278 2.09426 2.10025 2.91779 2.09615 2.09666 2.56836 2.08420 2.09098 2.09088 2.08946 2.86431 2.08436 2.93070 2.09794 2.09222 2.08957 2.08793 2.09050 1.97095 1.90769 1.90425 1.90753 1.91386 1.85602 1.97139 1.91088 1.88727 1.91516 1.91519 1.86049 1.97054 1.90499 1.90530 1.91250 1.91261 1.85425 2.18741 2.02432 2.07137 1.93693 1.93697 1.94658 1.87773 1.88131 1.88153 2.18940 2.07131 2.02240 1.96299 1.91189 1.91382 1.89494 1.91614 1.86119 1.93932 1.93334 1.93598 1.89011 1.88258 1.88041 3.10354 -1.03991 0.98061 0.97620 3.11593 -1.14673 -1.04668 1.09306 3.11359 3.13891 1.00742 -1.01242 -1.01684 3.13485 1.11501 1.01134 -1.12016 -3.14000 2.09505 -1.03178 -0.04229 3.11406 -2.08103 1.07532 1.04524 -1.04177 -3.14001 -3.11067 1.08550 -1.01274 -1.08250 3.11367 1.01544 -3.12096 0.00636 0.00551 3.13283 2.11021 -2.06402 -0.02712 -1.01747 1.09149 3.12838 3.10713 -1.07429 1.01308 0.98846 3.09024 -1.10558 -1.04004 1.06174 -3.13408 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00003 0.00002 -0.00004 0.00007 0.00004 -0.00002 0.00005 0.00004 0.00004 0.00003 0.00003 0.00001 -0.00003 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00012 -0.00001 0.00002 -0.00011 0.00005 0.00005 -0.00009 -0.00002 0.00011 -0.00010 0.00003 0.00001 0.00002 0.00003 0.00002 -0.00011 0.00005 -0.00003 -0.00002 -0.00007 0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00005 -0.00005 0.00010 0.00001 0.00006 -0.00010 0.00003 -0.00008 0.00008 -0.00002 0.00004 -0.00004 0.00009 0.00003 -0.00010 0.00089 0.00092 0.00078 0.00091 0.00095 0.00081 0.00098 0.00102 0.00088 0.00119 0.00113 0.00125 0.00116 0.00110 0.00122 0.00104 0.00098 0.00109 0.00113 0.00126 0.00106 0.00119 0.00113 0.00125 -0.00057 -0.00051 -0.00057 -0.00053 -0.00046 -0.00052 -0.00063 -0.00056 -0.00063 0.00006 0.00000 -0.00007 -0.00013 -0.00081 -0.00072 -0.00065 -0.00075 -0.00066 -0.00059 0.00056 0.00068 0.00056 0.00046 0.00058 0.00045 0.00039 0.00051 0.00038 -0.00008 -0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00000 0.00007 -0.00004 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00001 0.00006 -0.00002 0.00000 -0.00003 0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00001 0.00003 0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 0.00005 -0.00011 0.00010 0.00004 -0.00005 -0.00009 0.00007 0.00000 0.00002 0.00007 0.00005 0.00010 0.00008 0.00006 0.00012 0.00009 0.00003 0.00009 0.00006 0.00042 0.00046 0.00046 0.00038 0.00043 0.00042 0.00046 0.00051 0.00050 0.00124 0.00092 0.00121 0.00090 0.00118 0.00087 -0.00008 -0.00007 -0.00007 -0.00012 -0.00012 -0.00012 -0.00009 -0.00009 -0.00009 -0.00007 -0.00016 0.00025 0.00017 0.00061 0.00042 0.00050 0.00069 0.00050 0.00058 -0.00005 -0.00014 -0.00007 0.00009 -0.00001 0.00006 0.00005 -0.00005 0.00002 -0.00003 -0.00006 0.00004 0.00002 -0.00008 0.00004 0.00004 -0.00003 0.00003 0.00004 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00007 0.00001 0.00009 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00007 -0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00012 0.00004 0.00011 -0.00010 0.00002 -0.00001 0.00002 0.00001 0.00006 -0.00010 0.00008 -0.00001 -0.00006 -0.00007 0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00007 -0.00002 0.00009 -0.00006 0.00004 -0.00004 -0.00007 0.00002 0.00012 -0.00007 -0.00005 0.00002 0.00009 0.00005 -0.00003 0.00093 0.00103 0.00086 0.00097 0.00107 0.00090 0.00102 0.00111 0.00094 0.00161 0.00159 0.00170 0.00154 0.00153 0.00164 0.00150 0.00149 0.00160 0.00237 0.00218 0.00227 0.00209 0.00231 0.00212 -0.00065 -0.00058 -0.00064 -0.00065 -0.00057 -0.00063 -0.00073 -0.00065 -0.00071 -0.00001 -0.00016 0.00018 0.00004 -0.00020 -0.00030 -0.00016 -0.00006 -0.00016 -0.00001 0.00052 0.00054 0.00048 0.00055 0.00057 0.00051 0.00043 0.00046 0.00040 2.93413 2.92088 2.09764 2.09508 2.86269 2.09430 2.10029 2.91775 2.09618 2.09670 2.56837 2.08423 2.09100 2.09089 2.08944 2.86423 2.08437 2.93079 2.09793 2.09223 2.08954 2.08793 2.09052 1.97094 1.90764 1.90432 1.90752 1.91389 1.85597 1.97142 1.91092 1.88715 1.91519 1.91530 1.86039 1.97056 1.90499 1.90532 1.91251 1.91267 1.85415 2.18749 2.02431 2.07131 1.93686 1.93700 1.94659 1.87769 1.88136 1.88156 2.18932 2.07129 2.02249 1.96293 1.91194 1.91377 1.89487 1.91616 1.86131 1.93925 1.93328 1.93600 1.89019 1.88263 1.88038 3.10447 -1.03889 0.98147 0.97717 3.11700 -1.14583 -1.04566 1.09417 3.11453 3.14052 1.00901 -1.01071 -1.01530 3.13638 1.11665 1.01283 -1.11867 -3.13840 2.09742 -1.02960 -0.04002 3.11614 -2.07872 1.07744 1.04459 -1.04235 -3.14065 -3.11132 1.08492 -1.01337 -1.08323 3.11302 1.01472 -3.12097 0.00620 0.00569 3.13287 2.11001 -2.06432 -0.02728 -1.01753 1.09133 3.12837 3.10764 -1.07374 1.01357 0.98901 3.09081 -1.10507 -1.03960 1.06220 -3.13368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.007176 0.002011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.214517e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 2 3 9 10 4 11 12 5 13 14 6 15 16 17 18 7 19 8 20 21 22 23 24 1.5527 1.5457 1.11 1.1087 1.5149 1.1082 1.1114 1.544 1.1092 1.1095 1.3591 1.1029 1.1065 1.1064 1.1057 1.5157 1.103 1.5509 1.1102 1.1072 1.1058 1.1049 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 6 3 3 3 16 16 17 4 4 7 6 6 6 8 8 20 7 7 7 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 15 16 17 18 17 18 18 7 19 19 8 20 21 20 21 21 22 23 24 23 24 24 112.927 109.3025 109.1056 109.2933 109.6561 106.3422 112.9525 109.4852 108.1328 109.7305 109.732 106.5983 112.9036 109.1481 109.1656 109.5782 109.5846 106.2405 125.3293 115.9849 118.6805 110.9781 110.98 111.531 107.5862 107.7914 107.8037 125.4433 118.6771 115.875 112.4708 109.5435 109.6538 108.5721 109.7865 106.6382 111.1151 110.7721 110.9235 108.2951 107.8638 107.7397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 11 11 12 12 1 1 1 13 13 13 14 14 14 2 2 15 15 4 4 4 19 19 19 6 6 6 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 6 15 6 15 16 17 18 16 17 18 16 17 18 7 19 7 19 8 20 21 8 20 21 22 23 24 22 23 24 22 23 177.8195 -59.5826 56.185 55.9319 178.5298 -65.7026 -59.9701 62.6278 178.3954 179.8465 57.7209 -58.0073 -58.2607 179.6137 63.8854 57.9453 -64.1803 -179.9085 120.0377 -59.1168 -2.4232 178.4223 -119.2343 61.6113 59.8878 -59.6892 -179.9091 -178.2285 62.1945 -58.0255 -62.0229 178.4001 58.1802 -178.818 0.3644 0.3156 179.498 120.906 -118.2595 -1.5541 -58.2968 62.5377 179.2432 178.0252 -61.5521 58.0454 56.6347 177.0574 -63.3451 -59.5897 60.8331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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AuxInfo=1/0/N:8,5,7,3,6,1,4,2/CRV:5.3,7.3/rA:24CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552695 0.000000 1.545694 2.582616 0.000000 2.557420 1.514916 3.934433 0.000000 2.575038 3.963123 1.544025 5.132169 0.000000 3.647988 2.554103 4.977852 1.359116 6.176999 0.000000 4.935887 3.975153 6.365376 2.556141 7.460541 1.515727 0.000000 5.619562 4.929216 7.045209 3.646970 7.968343 2.549415 1.550860 0.000000 1.110003 2.186867 2.180605 2.776360 2.805302 4.018236 5.099103 5.846543 0.000000 1.108655 2.183311 2.184292 2.804006 2.807980 3.598631 4.787569 5.167957 1.775878 0.000000 2.187922 1.108234 2.825808 2.157943 4.261100 2.676186 4.191661 5.003343 3.101303 2.530781 0.000000 2.172605 1.111405 2.778895 2.160344 4.223062 3.258592 4.591722 5.746519 2.536727 3.088577 1.779634 0.000000 2.178153 2.804412 1.109236 4.227190 2.182256 5.049072 6.513357 7.112662 3.093974 2.538641 2.592730 3.092449 0.000000 2.178580 2.807054 1.109505 4.206758 2.182538 5.353730 6.742372 7.616201 2.532328 3.096482 3.152703 2.543160 1.774764 0.000000 2.889795 2.230578 4.323345 1.102913 5.356443 2.121890 2.780279 3.924265 2.661050 3.215336 3.125134 2.593066 4.849262 4.498249 0.000000 2.842362 4.288461 2.198101 5.286899 1.106498 6.444464 7.613528 8.173341 2.619850 3.169472 4.826289 4.454096 3.108512 2.548035 5.280663 0.000000 2.840819 4.285847 2.198087 5.301876 1.106447 6.190688 7.408531 7.701454 3.167544 2.621692 4.477853 4.790490 2.548925 3.108808 5.582899 1.785601 0.000000 3.538878 4.781279 2.204472 6.069646 1.105697 7.101813 8.443390 8.973202 3.821707 3.824721 4.951851 4.905440 2.530049 2.531253 6.342229 1.787333 1.787432 0.000000 3.917588 2.777442 5.041587 2.121921 6.295408 1.102995 2.230076 2.872481 4.541232 3.782701 2.433905 3.528203 4.868039 5.476385 3.096887 6.739834 6.251326 7.133162 0.000000 5.745829 4.583858 7.096251 3.251855 8.301881 2.157721 1.110184 2.175872 5.954277 5.701225 4.687886 5.039597 7.172614 7.372422 3.519434 8.490808 8.315318 9.238310 2.594506 0.000000 5.011811 4.191755 6.506397 2.677189 7.514869 2.156865 1.107158 2.189398 4.929818 4.950964 4.667986 4.695976 6.832971 6.814089 2.436413 7.505710 7.521124 8.537668 3.123410 1.778254 0.000000 6.628456 5.935783 8.087491 4.570303 8.982131 3.508152 2.205311 1.105753 6.760365 6.191240 6.062618 6.690844 8.197071 8.630921 4.685849 9.124031 8.710224 10.007182 3.884516 2.506055 2.542117 0.000000 5.208954 4.822769 6.648807 3.637477 7.394355 2.830402 2.200308 1.104887 5.373827 4.610030 4.985211 5.741297 6.784870 7.321233 3.827324 7.554307 7.030356 8.429349 3.229422 3.101481 2.544475 1.791786 0.000000 5.885602 5.133302 7.189719 4.054088 8.157612 2.806150 2.203254 1.106246 6.300050 5.374862 4.963872 5.993434 7.085335 7.807041 4.577641 8.502669 7.839318 9.100759 2.684339 2.547017 3.113143 1.787998 1.785888 0.000000 5.6551588 0.5634187 0.5364182 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3039 LenP2D= 10521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.39D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.702534434133 -313.794954393425 -0.092419959292 -313.970244512799 -0.175290119375 -313.970218334254 0.000026178545 -313.970930364927 -0.000712030672 -313.971050338364 -0.000119973437 -313.971056837042 -0.000006498679 -313.971096062830 -0.000039225788 -313.971096161516 -0.000000098686 -313.971096165519 -0.000000004003 -313.971096174921 -0.000000009402 -313.971096175654 -0.000000000733 -313.971096175734 -0.000000000080 -313.971096175730 0.000000000004 -313.971096176 14 3.126293523831e+02 -1.446683998184e+03 4.604484889843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055052. IVT= 57574 IEndB= 57574 NGot= 402653184 MDV= 382570655 LenX= 382570655 LenY= 382557670 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10423747e-02 3.77465830e-03 -5.24169096e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004523203 0.005846912 0.003946705 -0.005619264 -0.005004084 -0.005300309 -0.000217484 -0.004542689 -0.002683613 0.008517353 0.007456319 0.003711843 0.006564629 -0.000097477 0.001111380 -0.009573727 0.001526588 0.000766377 0.000591411 0.005842341 -0.000399000 -0.006860071 -0.008003169 0.000744298 -0.000001599 -0.002000517 -0.007208066 -0.002638693 -0.005533610 0.002678004 -0.001390842 0.001350611 0.006470787 0.005458508 0.007121164 -0.003662997 -0.001535224 0.003234650 0.007273773 0.001248942 0.007653691 -0.002709881 -0.000513365 -0.001695771 -0.009774037 0.000979953 -0.002578329 -0.006803365 -0.001458121 -0.006622060 0.002805804 0.008085436 -0.000620419 0.001624168 0.002105421 0.001540254 0.008878218 -0.006548344 0.002659894 0.003375092 -0.000219742 0.001989369 -0.006471848 -0.007390141 -0.003991406 -0.001521769 0.004682886 -0.002576413 -0.002810998 0.001208875 -0.002955848 0.005959433 0.009774037 0.004723105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -313.977372281163 -313.977379553923 -0.000007272760 -313.977379559682 -0.000000005758 -313.977379565090 -0.000000005408 -313.977379566219 -0.000000001129 -313.977379566597 -0.000000000378 -313.977379566594 0.000000000003 -313.977379567 7 3.121130015213e+02 -1.431705801827e+03 4.532582141953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21051626. IVT= 57574 IEndB= 57574 NGot= 402653184 MDV= 382570655 LenX= 382570655 LenY= 382557670 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= 6328 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 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 -9.891427 -9.889552 -9.889037 -9.888375 -9.886298 -9.884658 -9.879634 -9.877577 -0.727169 -0.705069 -0.670095 -0.624954 -0.570749 -0.531340 -0.509233 -0.482879 -0.414598 -0.398246 -0.389623 -0.372720 -0.363818 -0.353701 -0.332591 -0.323627 -0.313710 -0.302126 -0.293721 -0.286146 -0.284483 -0.273205 -0.268528 -0.201974 -0.006905 0.087873 0.094626 0.109027 0.114792 0.124697 0.124887 0.141322 0.153609 0.162969 0.167486 0.169587 0.174013 0.182357 0.183777 0.185494 0.195305 0.199052 0.204350 0.218584 0.231760 0.241717 0.257230 0.260959 0.276699 0.278120 0.292411 0.299082 0.303340 0.312355 0.329694 0.331415 0.348117 0.364935 0.374594 0.394985 0.416363 0.425242 0.429814 0.450904 0.475523 0.487928 0.497522 0.515973 0.541813 0.590929 0.620011 0.660513 0.737579 0.834955 0.878283 0.911408 0.935094 0.951454 0.995106 1.000094 1.013733 1.021666 1.067283 1.083348 1.084450 1.090243 1.105943 1.131323 1.155064 1.168861 1.172843 1.212698 1.303729 1.339107 1.381377 1.440434 22.415186 22.526309 22.566796 22.612941 22.652542 22.663526 22.676943 22.739204 15.958540 15.955761 15.957649 15.957659 15.958996 15.958544 15.958044 15.957765 1.392448 1.367834 1.390595 1.452752 1.419798 1.432437 1.227590 1.139043 0.872303 1.004683 0.998940 0.987680 1.112349 0.999158 1.124614 1.165869 1.123505 1.204265 1.096188 1.098602 1.195619 1.057051 1.336263 1.193957 1.379756 0.913348 0.989156 1.015359 0.985281 1.003570 1.053878 1.067753 1.032396 1.157017 0.996726 1.118616 1.192980 0.936448 0.887114 1.071889 1.145765 1.165319 1.252028 1.192581 1.484401 1.275737 1.335336 1.176822 1.461550 1.192711 1.230042 1.242056 1.209053 1.215693 1.529174 1.617945 1.477715 1.641067 1.715594 1.384022 1.853845 1.884131 2.329239 1.717747 2.226519 2.050904 2.299340 1.869200 1.864655 1.533818 2.859643 2.167806 2.211845 3.049844 3.089360 2.942498 3.107154 3.005347 3.020033 3.079596 2.866560 2.517744 2.574506 2.579274 2.570610 2.572632 2.593338 2.578142 2.565069 2.609096 2.639638 2.579899 2.663415 2.694214 2.782963 2.717833 57.404860 57.415383 57.406606 57.403986 57.384221 57.382942 57.373258 57.394366 3.121130015213D+02 PT521.700S Wed May 3 00:23:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H H H H H -0.353802 -0.462460 -0.361377 -0.176728 -0.700133 -0.211521 -0.448811 -0.675078 0.195193 0.208187 0.205008 0.201392 0.201113 0.198862 0.235690 0.211291 0.212435 0.217042 0.232379 0.204846 0.212833 0.212656 0.224353 0.216628 0.00000 -9.88466 -9.87963 -9.87758 -0.72717 -0.70507 -0.67009 -0.62495 -0.57075 -0.53134 -0.50923 -0.48288 -0.41460 -0.39825 -0.38962 -0.37272 -0.36382 -0.35370 -0.33259 -0.32363 -0.31371 -0.30213 -0.29372 -0.28615 -0.28448 -0.27321 -0.26853 -0.20197 -0.00691 0.08787 0.09463 0.10903 0.11479 0.12470 0.12489 0.14132 0.15361 0.16297 0.16749 0.16959 0.17401 0.18236 0.18378 0.18549 0.19530 0.19905 0.20435 0.21858 0.23176 0.24172 0.25723 0.26096 0.27670 0.27812 0.29241 0.29908 0.30334 0.31235 0.32969 0.33142 0.34812 0.36494 0.37459 0.39498 0.41636 0.42524 0.42981 0.45090 0.47552 0.48793 0.49752 0.51597 0.54181 0.59093 0.62001 0.66051 0.73758 0.83495 0.87828 0.91141 0.93509 0.95145 0.99511 1.00009 1.01373 1.02167 1.06728 1.08335 1.08445 1.09024 1.10594 1.13132 1.15506 1.16886 1.17284 1.21270 1.30373 1.33911 1.38138 1.44043 22.41519 22.52631 22.56680 22.61294 22.65254 22.66353 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-0.35257 0.03366 -0.20464 -0.26401 0.38073 -0.02498 -0.41363 -0.04262 0.04195 0.16745 -0.10157 -0.01123 -0.27104 -0.28787 -0.41249 -0.24570 0.08741 0.59900 0.06717 -0.32788 0.13007 -0.46118 -0.21929 0.13382 0.08847 -0.36415 -0.57908 0.74046 0.06591 -1.02674 -0.43806 -0.01788 -0.31496 -0.12275 -0.30149 1.05106 1.83266 0.06511 -0.53592 0.68202 0.05179 -0.08590 0.57364 -0.05427 -0.13818 0.14178 -0.00589 0.39146 -0.09539 -0.04781 0.03352 -0.10101 0.04510 0.09453 -0.02369 0.01113 -0.05727 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17433 0.81426 0.72718 0.60415 0.85570 0.88474 0.90414 0.04167 0.15566 0.18406 1.17429 0.81421 0.72608 0.64661 0.86919 0.88809 0.90893 0.08489 0.15822 0.17621 1.17431 0.81429 0.72500 0.60581 0.85632 0.88678 0.90602 0.06168 0.13667 0.18032 1.17448 0.81409 0.75603 0.47609 0.89910 0.76096 0.91278 0.03265 0.23984 0.11891 1.17426 0.81437 0.72496 0.68460 0.89435 0.89201 0.91241 0.18645 0.18641 0.22390 1.17449 0.81412 0.75698 0.47771 0.89766 0.76150 0.91234 0.01936 0.24419 0.12178 1.17429 0.81428 0.72672 0.63594 0.88144 0.87358 0.90882 0.12665 0.11605 0.17831 1.17428 0.81440 0.72703 0.67552 0.91207 0.87173 0.91064 0.21789 0.15312 0.21348 0.51372 0.29779 0.51307 0.28272 0.51340 0.28594 0.51025 0.29742 0.51422 0.29013 0.51384 0.29377 0.51582 0.26127 0.51087 0.27961 0.51078 0.27852 0.51133 0.27358 0.51575 0.26532 0.51092 0.28681 0.51395 0.27987 0.51127 0.27472 0.51041 0.26791 0.51110 0.27907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H H H H H -0.345904 -0.446726 -0.347197 -0.184935 -0.693719 -0.180123 -0.436086 -0.670167 0.188492 0.204212 0.200659 0.192328 0.195652 0.192394 0.222914 0.209520 0.210700 0.215091 0.218925 0.202269 0.206182 0.214010 0.221681 0.209829 0.00000 2.14813303e-02 -1.90529250e-02 3.13560178e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0546 -0.0484 0.0080 0.0734 -51.1000 -54.3306 -50.7560 0.9462 -0.1415 -0.0804 0.9622 -2.2684 1.3062 0.9462 -0.1415 -0.0804 -17.7033 6.8071 0.4271 0.6426 5.0811 0.5818 -3.9177 3.5774 0.1540 -1.6299 -2574.8486 -274.2165 -126.7368 -16.4268 18.5073 -23.4455 1.0034 4.2333 3.4929 -491.1239 -451.6162 -70.7444 2.5983 3.8277 -9.3974 0 -313.9773796 6.537E-9 1.449E-5 0.7153511,-1.6865074,0.9711563,0.7034848,-0.1052193,-0.0597604 C01 [X(C8H16)] 0.0214813 -0.0190529 0.0031356 @ 0.000014152 0.000016901 0.000006501 -0.000031990 -0.000005773 -0.000025779 -0.000002678 -0.000015831 -0.000015142 0.000032199 -0.000005742 0.000016805 0.000007387 0.000009026 0.000013710 -0.000037398 0.000002712 -0.000008469 0.000027833 0.000057768 -0.000027949 -0.000024447 -0.000048372 0.000014809 0.000000561 -0.000005930 -0.000001959 -0.000002785 -0.000000741 0.000002087 0.000004039 -0.000000050 0.000002636 0.000006574 0.000005114 0.000009326 -0.000001026 0.000000211 0.000005334 -0.000002784 0.000009025 0.000010579 -0.000000051 -0.000011838 -0.000001937 -0.000003585 -0.000003342 0.000002520 0.000002315 -0.000000903 0.000003261 -0.000005258 -0.000001215 0.000001807 0.000001718 0.000000325 -0.000002732 -0.000001401 -0.000013768 0.000001201 0.000005091 -0.000005853 -0.000000331 0.000007254 0.000006906 -0.000004417 0.000003565 0.000008621 0.000000395 0.000000716 0.000002751 -0.000002256 96.0856 AuxInfo=1/0/N:8,5,7,3,6,1,4,2/CRV:5.3,7.3/rA:24CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000032935 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,5,7,3,6,1,4,2/CRV:5.3,7.3/rA:24CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3150.inp" -scrdir="/scratch/" chk=000032935-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 000032935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000096 0.000025 0.021914 0.008386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.727315e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 352.3572056938 112 256 112 32 32 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,5,7,3,6,1,4,2/CRV:5.3,7.3/rA:24CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552695 0.000000 1.545693 2.582616 0.000000 2.557421 1.514916 3.934432 0.000000 2.575037 3.963122 1.544025 5.132169 0.000000 3.647988 2.554103 4.977851 1.359116 6.176999 0.000000 4.935887 3.975154 6.365376 2.556142 7.460541 1.515727 0.000000 5.619562 4.929216 7.045209 3.646970 7.968342 2.549415 1.550861 0.000000 1.110002 2.186867 2.180605 2.776360 2.805301 4.018235 5.099103 5.846543 0.000000 1.108656 2.183311 2.184292 2.804006 2.807980 3.598631 4.787570 5.167957 1.775879 0.000000 2.187923 1.108234 2.825808 2.157943 4.261100 2.676185 4.191661 5.003342 3.101303 2.530782 0.000000 2.172606 1.111405 2.778895 2.160344 4.223062 3.258592 4.591722 5.746519 2.536727 3.088577 1.779635 0.000000 2.178154 2.804412 1.109237 4.227190 2.182257 5.049072 6.513357 7.112662 3.093974 2.538641 2.592730 3.092449 0.000000 2.178580 2.807054 1.109505 4.206758 2.182538 5.353730 6.742373 7.616200 2.532328 3.096482 3.152704 2.543160 1.774764 0.000000 2.889796 2.230578 4.323345 1.102913 5.356444 2.121890 2.780279 3.924264 2.661051 3.215336 3.125134 2.593067 4.849262 4.498250 0.000000 2.842362 4.288461 2.198101 5.286898 1.106497 6.444464 7.613528 8.173340 2.619850 3.169472 4.826289 4.454095 3.108512 2.548035 5.280663 0.000000 2.840819 4.285847 2.198087 5.301876 1.106448 6.190689 7.408532 7.701454 3.167545 2.621692 4.477854 4.790490 2.548925 3.108809 5.582900 1.785602 0.000000 3.538877 4.781279 2.204472 6.069647 1.105698 7.101813 8.443391 8.973201 3.821708 3.824721 4.951852 4.905440 2.530049 2.531253 6.342229 1.787334 1.787432 0.000000 3.917589 2.777443 5.041587 2.121921 6.295409 1.102995 2.230076 2.872481 4.541232 3.782701 2.433905 3.528203 4.868039 5.476385 3.096887 6.739834 6.251327 7.133163 0.000000 5.745829 4.583858 7.096250 3.251855 8.301881 2.157721 1.110184 2.175872 5.954277 5.701225 4.687886 5.039596 7.172613 7.372422 3.519433 8.490807 8.315318 9.238310 2.594505 0.000000 5.011811 4.191755 6.506397 2.677189 7.514869 2.156865 1.107157 2.189398 4.929818 4.950964 4.667985 4.695976 6.832971 6.814089 2.436413 7.505710 7.521124 8.537668 3.123410 1.778253 0.000000 6.628457 5.935783 8.087491 4.570303 8.982130 3.508152 2.205311 1.105753 6.760364 6.191240 6.062618 6.690844 8.197071 8.630921 4.685848 9.124031 8.710224 10.007182 3.884516 2.506056 2.542117 0.000000 5.208954 4.822769 6.648807 3.637478 7.394355 2.830403 2.200309 1.104887 5.373827 4.610030 4.985211 5.741297 6.784870 7.321233 3.827324 7.554307 7.030356 8.429349 3.229422 3.101482 2.544475 1.791786 0.000000 5.885602 5.133302 7.189719 4.054088 8.157611 2.806150 2.203253 1.106246 6.300049 5.374862 4.963871 5.993434 7.085334 7.807041 4.577641 8.502669 7.839318 9.100759 2.684338 2.547017 3.113142 1.787998 1.785888 0.000000 C8H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,5,7,3,6,1,4,2/CRV:5.3,7.3/rA:24CCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s7;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 5.6551578 0.5634187 0.5364182 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= 3240 NPrTT= 15792 LenC2= 3039 LenP2D= 10521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.39D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.730921841373 -313.815239471028 -0.084317629655 -313.976563749304 -0.161324278276 -313.976539655855 0.000024093449 -313.977252725467 -0.000713069611 -313.977350294793 -0.000097569326 -313.977357374056 -0.000007079263 -313.977383510963 -0.000026136907 -313.977383609853 -0.000000098890 -313.977383618385 -0.000000008532 -313.977383627951 -0.000000009567 -313.977383628700 -0.000000000749 -313.977383628757 -0.000000000057 -313.977383628757 0.000000000000 -313.977383629 14 3.121130133039e+02 -1.431705841244e+03 4.532582386174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21051818. IVT= 57766 IEndB= 57766 NGot= 402653184 MDV= 382570463 LenX= 382570463 LenY= 382557478 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21050388. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 1.25D+02 8.04D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 2.61D+01 1.90D+00. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 5.23D-02 2.24D-02. 71 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 6.10D-06 2.39D-04. 23 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 1.44D-10 1.33D-06. 2 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 2.03D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 312 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.228 -3.713 72.857 4.829 -0.546 75.483 164.993 -9.486 111.330 17.584 -3.411 131.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT463.100S Wed May 3 00:25:45 2017 -9.89143 -9.88955 -9.88903 -9.88837 -9.88630 -9.88466 -9.87963 -9.87758 -0.72717 -0.70507 -0.67009 -0.62495 -0.57075 -0.53134 -0.50923 -0.48288 -0.41460 -0.39825 -0.38962 -0.37272 -0.36382 -0.35370 -0.33259 -0.32363 -0.31371 -0.30213 -0.29372 -0.28615 -0.28448 -0.27320 -0.26853 -0.20197 -0.00690 0.08788 0.09463 0.10903 0.11479 0.12470 0.12489 0.14133 0.15361 0.16297 0.16749 0.16959 0.17402 0.18236 0.18378 0.18550 0.19530 0.19905 0.20435 0.21859 0.23176 0.24172 0.25723 0.26096 0.27670 0.27812 0.29242 0.29910 0.30334 0.31236 0.32970 0.33142 0.34812 0.36493 0.37459 0.39498 0.41637 0.42524 0.42982 0.45091 0.47553 0.48794 0.49752 0.51600 0.54182 0.59093 0.62001 0.66052 0.73760 0.83496 0.87828 0.91141 0.93509 0.95145 0.99511 1.00009 1.01373 1.02167 1.06728 1.08335 1.08445 1.09024 1.10594 1.13132 1.15506 1.16887 1.17284 1.21270 1.30373 1.33911 1.38138 1.44044 22.41519 22.52631 22.56680 22.61294 22.65254 22.66353 22.67694 22.73921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H H H H H -0.345912 -0.446722 -0.347216 -0.184998 -0.693707 -0.179988 -0.436068 -0.670222 0.188500 0.204217 0.200663 0.192328 0.195657 0.192404 0.222924 0.209520 0.210698 0.215086 0.218870 0.202254 0.206173 0.214021 0.221689 0.209831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.046805 -0.053732 0.040844 0.037926 -0.058404 0.038882 -0.027641 -0.024681 0.00000 2.09786902e-02 1.97356422e-02 -2.52288803e-03 1.20228195e+02 -3.71265274e+00 7.28569514e+01 4.82854484e+00 -5.45765108e-01 7.54830877e+01 -16.5977 -5.2734 -0.0007 -0.0005 0.0004 4.2241 35.5128 68.1572 89.0757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3031 67.9597 89.0656 95.8254 133.4316 191.7228 203.1859 230.7256 272.1384 312.5192 402.0758 431.4547 512.2947 726.1895 770.2743 776.2872 814.3695 878.2471 899.9052 924.6208 970.9110 991.1711 1018.2352 1045.8571 1066.9561 1069.3190 1102.8198 1110.0369 1166.2125 1205.5392 1235.1579 1248.8291 1265.6697 1282.9123 1287.8586 1294.7579 1314.8672 1339.3826 1348.2658 1385.3726 1388.5038 1458.8721 1464.0599 1466.2567 1473.8860 1476.2171 1477.4606 1484.5518 1487.1977 1685.1656 2949.3487 2960.2052 2961.9057 2969.0362 2971.7815 2976.2171 2998.4814 3011.6050 3022.8218 3037.6551 3059.3411 3067.4624 3069.0060 3070.3350 3073.9188 3081.6985 2.6470 1.7629 2.2963 2.3133 2.1026 1.8154 1.4883 1.1327 1.8033 3.8507 2.2006 2.8506 2.5557 1.0797 1.2402 1.2308 1.5669 1.6276 1.7647 1.3551 1.1579 2.1902 3.0400 1.3975 1.8386 2.4645 2.1470 2.2175 2.1613 1.4753 1.2693 1.2303 1.1970 1.1022 1.2405 1.2265 1.3825 1.4529 1.6019 1.2034 1.2152 1.0846 1.0751 1.0725 1.0431 1.0577 1.0545 1.0627 1.0819 6.5910 1.0615 1.0590 1.0620 1.0608 1.0362 1.0354 1.0958 1.0994 1.0969 1.1031 1.0941 1.0934 1.0984 1.0994 1.0961 1.1006 0.0019 0.0048 0.0107 0.0125 0.0221 0.0393 0.0362 0.0355 0.0787 0.2216 0.2096 0.3126 0.3952 0.3355 0.4335 0.4370 0.6123 0.7397 0.8420 0.6826 0.6431 1.2677 1.8571 0.9007 1.2332 1.6604 1.5385 1.6098 1.7319 1.2633 1.1410 1.1305 1.1297 1.0688 1.2122 1.2114 1.4083 1.5357 1.7157 1.3608 1.3804 1.3600 1.3578 1.3585 1.3351 1.3580 1.3563 1.3799 1.4099 11.0277 5.4403 5.4674 5.4891 5.5097 5.3917 5.4039 5.8048 5.8752 5.9051 5.9974 6.0337 6.0617 6.0953 6.1063 6.1021 6.1585 0.1244 0.0333 0.3360 0.0448 0.2033 0.4710 0.2353 0.0161 0.4988 0.5661 0.3685 3.2619 0.3558 9.1197 6.2968 1.0386 1.5840 6.7956 0.8227 10.9139 43.8214 13.8701 0.1753 16.0310 2.9883 0.2422 6.1491 3.3681 0.2585 0.4628 0.6758 0.2450 0.5516 0.5349 2.8784 0.2783 1.0603 0.5064 0.9588 10.2290 11.2380 2.4497 7.2244 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