Gaussian 09 GINC-KIMIK2035 CBGUSER 000230573 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.1567 0 1 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONC3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;s1;s3s4;s1;s4;s5;s2s6;s7;s8s10;s6;s6;s7;s8;s9;s9;s10;s11;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30459.inp" -scrdir="/scratch/" chk=000230573.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 4 6 9 22 5 20 21 5 7 8 9 12 13 10 14 11 15 16 17 11 18 19 1.7433 1.8224 1.4362 0.9896 1.3867 1.0226 1.0051 1.415 1.3999 1.4253 1.5219 1.1052 1.1055 1.3919 1.0928 1.3858 1.0855 1.1056 1.1088 1.4062 1.0854 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 5 5 20 1 1 5 3 3 4 1 1 1 9 9 12 4 4 10 5 5 11 2 2 2 6 6 16 7 7 11 8 8 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 22 20 21 21 5 7 7 4 8 8 9 12 13 12 13 13 10 14 14 11 15 15 6 16 17 16 17 17 11 18 18 10 19 19 104.0405 110.1777 121.0644 119.3004 115.227 122.2142 117.2417 120.4179 122.0145 119.3455 118.6153 107.3932 110.5889 109.207 111.7497 111.4405 106.4706 120.4669 119.7377 119.7952 119.9344 119.7579 120.303 111.4946 108.9758 102.6493 112.3019 111.6682 109.296 119.5303 120.4789 119.9907 121.032 119.6807 119.2871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 22 22 22 20 20 21 21 1 1 7 7 1 1 5 5 3 3 4 4 1 1 1 12 12 12 13 13 13 4 4 14 14 5 5 15 15 7 7 18 18 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 6 6 6 9 9 9 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 7 9 12 13 6 16 17 4 8 4 8 3 8 3 8 10 14 10 14 11 15 11 15 2 16 17 2 16 17 2 16 17 11 18 11 18 10 19 10 19 8 19 8 19 72.6766 -111.3945 -129.0129 -6.8399 110.0058 -74.6715 49.8489 165.6534 -14.2804 167.5504 -169.5939 12.2368 -2.5963 175.5858 -178.3988 -0.2167 -175.5487 4.2996 0.4572 -179.6945 177.928 -1.285 -0.3037 -179.5167 48.9441 -73.6887 163.1304 -72.5041 164.863 41.6821 168.5081 45.8752 -77.3057 -0.1743 179.7139 179.9774 -0.1343 0.5931 -179.5906 179.8018 -0.3819 -0.3553 179.8277 179.756 -0.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4040 LenP2D= 13806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.90D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00783 0.01419 0.01656 0.01760 0.01840 0.01874 0.01993 0.02057 0.02089 0.02095 0.02145 0.02160 0.02180 0.05134 0.05245 0.05674 0.05997 0.10792 0.11477 0.11859 0.14014 0.14827 0.15802 0.15906 0.16001 0.16003 0.16027 0.16287 0.17508 0.19269 0.21957 0.22288 0.23748 0.24332 0.24970 0.26789 0.28575 0.29879 0.32747 0.32921 0.33115 0.33418 0.34220 0.34714 0.34887 0.35373 0.35494 0.39427 0.40342 0.40922 0.44251 0.45207 0.45231 0.46112 0.46979 0.47957 0.49038 0.49534 0.69562 RFO step: Lambda=-1.14262272D-07. 1 2 0.00058043 0.00000030 0.00000286 0.00000285 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.49151 3.62613 2.78831 1.88546 2.62502 1.94168 1.92184 2.71125 2.67166 2.70501 2.91015 2.08129 2.08329 2.66752 2.06989 2.65652 2.07394 2.09561 2.08430 2.67595 2.06786 2.07150 1.77806 1.85913 2.15757 2.07448 2.05092 2.13755 2.03923 2.10466 2.14695 2.08886 2.04735 1.90890 1.85944 1.88412 1.95248 1.94608 1.90959 2.11564 2.06766 2.09989 2.12067 2.06859 2.09389 1.95534 1.91756 1.83728 1.93110 1.92633 1.89318 2.07227 2.10026 2.11065 2.10567 2.08229 2.09522 1.09457 -2.11012 -2.23387 -0.12058 1.92893 -1.13723 1.01671 3.05187 -0.04148 3.09269 3.12309 -0.02592 -0.07199 3.07686 3.13501 0.00067 -3.06849 0.07259 0.01126 -3.13084 3.13691 0.00481 -0.01169 3.13940 0.88866 -1.25764 2.92994 -1.16718 2.96970 0.87409 2.97117 0.82487 -1.27074 -0.01213 3.13606 3.12999 -0.00501 0.01100 -3.13417 -3.14023 -0.00221 0.00108 -3.13692 3.13604 -0.00196 0.00011 0.00000 -0.00003 -0.00006 0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00005 0.00004 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 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 0.00027 0.00011 0.00005 -0.00003 0.00002 -0.00002 0.00003 0.00010 -0.00005 -0.00008 0.00015 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00019 -0.00003 -0.00002 -0.00004 0.00000 0.00005 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00015 -0.00010 -0.00012 0.00012 -0.00016 0.00011 0.00003 -0.00010 0.00007 0.00004 -0.00005 0.00001 0.00005 -0.00001 0.00002 0.00003 -0.00015 0.00006 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00027 0.00020 -0.00023 -0.00007 -0.00006 -0.00004 0.00002 0.00009 -0.00018 -0.00017 0.00035 0.00037 -0.00007 -0.00009 0.00000 -0.00002 -0.00003 0.00002 -0.00009 -0.00004 0.00007 0.00006 0.00009 0.00008 0.00062 0.00058 0.00059 0.00058 0.00054 0.00055 0.00047 0.00043 0.00044 0.00013 0.00004 0.00008 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00006 -0.00011 0.00003 -0.00002 0.00017 -0.00010 -0.00011 -0.00009 0.00006 -0.00008 -0.00003 -0.00006 -0.00001 -0.00006 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00020 0.00007 -0.00009 0.00009 0.00000 -0.00022 0.00026 -0.00003 -0.00024 0.00020 0.00004 0.00000 -0.00004 0.00018 -0.00012 -0.00010 0.00009 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00002 -0.00013 0.00016 -0.00015 -0.00005 -0.00008 0.00025 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00028 0.00037 -0.00052 -0.00069 -0.00051 0.00133 0.00129 0.00158 0.00044 0.00043 0.00091 0.00090 -0.00008 -0.00007 -0.00019 -0.00018 0.00013 -0.00014 0.00021 -0.00006 0.00013 0.00027 0.00012 0.00026 -0.00041 -0.00050 -0.00073 -0.00030 -0.00038 -0.00061 -0.00025 -0.00034 -0.00056 -0.00018 0.00001 0.00009 0.00029 -0.00010 -0.00001 -0.00024 -0.00015 0.00013 0.00003 -0.00007 -0.00016 0.00044 0.00002 -0.00005 -0.00012 0.00008 -0.00010 -0.00001 0.00004 -0.00006 -0.00014 0.00019 -0.00004 0.00002 -0.00002 0.00002 0.00005 0.00001 -0.00006 -0.00002 -0.00003 -0.00001 -0.00003 -0.00039 0.00004 -0.00010 0.00007 0.00001 -0.00017 0.00024 -0.00007 -0.00021 0.00018 0.00003 0.00015 -0.00014 0.00006 -0.00001 -0.00026 0.00020 0.00004 -0.00016 0.00011 0.00004 -0.00007 0.00003 -0.00007 0.00015 -0.00012 -0.00002 -0.00023 0.00030 0.00002 -0.00007 0.00005 -0.00007 0.00002 0.00005 0.00055 0.00057 -0.00075 -0.00076 -0.00056 0.00128 0.00132 0.00167 0.00026 0.00026 0.00126 0.00126 -0.00016 -0.00017 -0.00019 -0.00019 0.00011 -0.00011 0.00012 -0.00010 0.00021 0.00033 0.00021 0.00034 0.00021 0.00008 -0.00014 0.00029 0.00016 -0.00006 0.00022 0.00009 -0.00013 -0.00005 0.00005 0.00017 0.00028 -0.00015 -0.00001 -0.00028 -0.00014 0.00007 -0.00007 -0.00004 -0.00018 3.49195 3.62614 2.78826 1.88534 2.62510 1.94159 1.92184 2.71130 2.67161 2.70487 2.91033 2.08125 2.08330 2.66750 2.06991 2.65657 2.07395 2.09555 2.08428 2.67592 2.06785 2.07147 1.77767 1.85917 2.15747 2.07454 2.05093 2.13738 2.03947 2.10460 2.14673 2.08904 2.04739 1.90905 1.85930 1.88418 1.95247 1.94582 1.90979 2.11568 2.06750 2.10001 2.12071 2.06852 2.09392 1.95526 1.91771 1.83716 1.93109 1.92611 1.89348 2.07228 2.10019 2.11070 2.10560 2.08231 2.09527 1.09512 -2.10955 -2.23463 -0.12133 1.92837 -1.13595 1.01802 3.05355 -0.04123 3.09295 3.12435 -0.02466 -0.07215 3.07670 3.13482 0.00048 -3.06839 0.07247 0.01138 -3.13094 3.13712 0.00515 -0.01148 3.13974 0.88887 -1.25756 2.92980 -1.16690 2.96986 0.87403 2.97139 0.82496 -1.27087 -0.01218 3.13611 3.13016 -0.00473 0.01084 -3.13418 -3.14051 -0.00235 0.00114 -3.13699 3.13600 -0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000022 0.001886 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.834797e-07 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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 4 6 9 22 5 20 21 5 7 8 9 12 13 10 14 11 15 16 17 11 18 19 1.8476 1.9189 1.4755 0.9977 1.3891 1.0275 1.017 1.4347 1.4138 1.4314 1.54 1.1014 1.1024 1.4116 1.0953 1.4058 1.0975 1.1089 1.103 1.4161 1.0943 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 9 5 5 20 1 1 5 3 3 4 1 1 1 9 9 12 4 4 10 5 5 11 2 2 2 6 6 16 7 7 11 8 8 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 22 20 21 21 5 7 7 4 8 8 9 12 13 12 13 13 10 14 14 11 15 15 6 16 17 16 17 17 11 18 18 10 19 19 101.8755 106.5202 123.6199 118.8587 117.509 122.4725 116.8394 120.5884 123.0109 119.683 117.3048 109.372 106.5381 107.9519 111.8688 111.502 109.4112 121.217 118.468 120.3149 121.5054 118.5214 119.9709 112.0326 109.8682 105.2686 110.644 110.3708 108.4715 118.7321 120.3358 120.9311 120.6458 119.3066 120.0473 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 4 4 4 22 22 22 20 20 21 21 1 1 7 7 1 1 5 5 3 3 4 4 1 1 1 12 12 12 13 13 13 4 4 14 14 5 5 15 15 7 7 18 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 6 6 6 9 9 9 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 7 9 12 13 6 16 17 4 8 4 8 3 8 3 8 10 14 10 14 11 15 11 15 2 16 17 2 16 17 2 16 17 11 18 11 18 10 19 10 19 8 19 8 62.7142 -120.901 -127.9916 -6.9085 110.5196 -65.1585 58.2531 174.8594 -2.3767 177.1978 178.9401 -1.4853 -4.1248 176.2912 179.6226 0.0386 -175.8117 4.159 0.6454 -179.3839 179.7316 0.2758 -0.6699 179.8743 50.9167 -72.0572 167.873 -66.8748 170.1513 50.0816 170.2356 47.2617 -72.808 -0.6948 179.6829 179.335 -0.2872 0.63 -179.5745 -179.9219 -0.1264 0.0617 -179.7323 179.6816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.1567 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONC3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;s1;s3s4;s1;s4;s5;s2s6;s7;s8s10;s6;s6;s7;s8;s9;s9;s10;s11;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912174 0.000000 3.094563 2.944132 0.000000 1.743332 3.865598 2.450642 0.000000 2.769747 3.830180 1.386708 1.415003 0.000000 1.822396 2.445577 3.437936 2.811029 3.455535 0.000000 2.689432 5.208573 3.721678 1.399872 2.442881 3.777260 0.000000 4.072309 5.192143 2.427293 2.442455 1.425316 4.746070 2.806734 0.000000 2.701032 1.436228 3.741693 3.918364 4.261577 1.521926 5.080580 5.634906 0.000000 3.997535 6.254126 4.208284 2.423388 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0.05830 0.00941 -0.01470 -0.02070 -0.02931 -0.00613 0.01799 0.01442 -0.07210 -0.01020 -0.05378 -0.01439 0.03732 0.04390 0.04150 -0.04012 -0.03091 0.02235 -0.03552 -0.01935 -0.03211 -0.02978 0.00571 -0.01701 -0.02115 0.03284 -0.07079 -0.09983 0.02775 0.01283 -0.08572 -0.08608 -0.09638 -0.00445 0.14101 0.23147 0.31380 -0.00615 -0.27513 -0.00511 -0.19075 0.69149 0.32055 0.08915 0.44217 0.21258 0.15896 -0.43624 0.12412 -0.06431 0.28190 -0.57912 -0.21050 0.12941 -0.06822 -0.11412 -0.18962 -0.04913 0.08218 -0.02263 -0.00153 -0.65626 -0.00035 -0.01678 0.01394 0.03982 -0.00653 0.00024 0.00199 -0.00023 0.00687 0.00111 -0.00263 -0.00134 -0.00917 -0.02497 0.00731 0.00010 0.00078 -0.00021 0.00081 0.00010 -0.00022 -0.00006 -0.00003 0.00014 0.00022 0.00009 0.00145 0.00012 0.00074 -0.00168 0.00289 0.00125 -0.00705 -0.00711 -0.01980 -0.00614 0.03425 0.04838 -0.00276 -0.01483 0.08782 0.04750 -0.00756 -0.05419 -0.00088 -0.05727 0.02772 0.01689 -0.01469 -0.04231 0.02177 -0.01168 0.02367 0.09087 -0.04187 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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 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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 0.74098 1.22745 0.97657 1.00856 1.05809 0.87877 1.79156 1.81176 1.79547 0.21160 0.20880 0.21170 0.61764 0.87068 0.66003 0.29641 0.92600 0.52036 1.13228 0.85957 0.94069 0.89608 1.30390 1.09707 1.06309 0.51157 0.36196 0.28286 1.15906 0.83127 0.81541 0.77478 1.00524 0.98608 1.16357 0.22336 0.22948 0.50234 1.17422 0.81405 0.73340 0.60977 0.86124 0.92060 0.87612 0.02799 0.13292 0.23504 1.17442 0.81395 0.76899 0.31190 0.89877 0.86555 0.79964 -0.15390 -0.10088 0.13462 1.17428 0.81419 0.71977 0.75289 0.88340 0.93428 0.86046 0.14369 0.25560 0.14482 1.17441 0.81401 0.75847 0.50284 0.92131 0.91828 0.77423 -0.04281 0.18252 0.23280 1.17430 0.81412 0.74743 0.51184 0.89574 0.92663 0.82537 0.06090 0.18323 0.25958 1.17439 0.81428 0.74670 0.56933 0.90061 0.75543 0.93894 0.08978 0.05785 0.24489 1.17433 0.81420 0.75004 0.49747 0.91852 0.91190 0.80892 0.06706 0.09621 0.22834 1.17441 0.81413 0.75798 0.50655 0.93677 0.90783 0.77072 0.13507 -0.01738 0.21574 0.50592 0.20897 0.50893 0.21870 0.51617 0.23191 0.51975 0.25572 0.51615 0.27100 0.51316 0.25552 0.52020 0.24876 0.51906 0.25709 0.47753 0.17708 0.50433 0.20517 0.47747 0.16134 1.1043 -0.0388 -1.5096 1.8709 -65.5821 -69.7177 -74.5654 4.7335 0.6742 1.0088 4.3730 0.2374 -4.6103 4.7335 0.6742 1.0088 -42.0641 -47.8514 -23.4212 -28.3747 5.6675 -10.3804 -1.7181 -20.6122 -12.0075 -11.5674 -1943.7264 -580.0527 -226.5748 111.0952 21.9609 58.9074 -39.5109 -9.3134 -69.0778 -461.2446 -377.7004 -142.2446 -25.4095 -2.3225 9.9450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONC3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;s1;s3s4;s1;s4;s5;s2s6;s7;s8s10;s6;s6;s7;s8;s9;s9;s10;s11;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078729 0.000000 3.209234 3.002725 0.000000 1.847625 4.033358 2.481857 0.000000 2.884204 3.938614 1.389099 1.434734 0.000000 1.918865 2.500698 3.325474 2.924881 3.461828 0.000000 2.787690 5.403524 3.761246 1.413783 2.474190 3.981151 0.000000 4.184673 5.301670 2.438833 2.447781 1.431430 4.774447 2.811328 0.000000 2.830892 1.475512 3.700102 4.063135 4.316794 1.539983 5.286113 5.700219 0.000000 4.125868 6.456446 4.264243 2.461711 2.875641 5.167703 1.411591 2.451686 6.461143 0.000000 4.668623 6.398065 3.732390 2.825271 2.475544 5.481078 2.433017 1.405771 6.620870 1.416050 0.000000 2.469458 2.843603 2.781142 2.723832 2.917995 1.101371 3.799833 4.092214 2.201839 4.769078 4.874501 0.000000 2.490263 3.453387 4.353795 3.558377 4.310623 1.102427 4.325701 5.525831 2.198053 5.544986 6.044818 1.798728 0.000000 2.855153 5.805345 4.639607 2.162143 3.455206 4.153244 1.095340 3.906510 5.498040 2.180189 3.432343 4.202138 4.265876 0.000000 5.061073 5.656052 2.654456 3.441630 2.180297 5.459399 3.908809 1.097484 6.210745 3.444511 2.173043 4.684170 6.280606 5.003981 0.000000 3.128603 2.125818 4.642117 4.692890 5.161542 2.192145 5.808651 6.575936 1.108950 7.089570 7.404674 3.113351 2.477220 5.837726 7.159653 0.000000 3.815978 2.061752 4.150622 4.829041 4.900232 2.184167 6.049099 6.195378 1.102965 7.134206 7.182082 2.491142 2.629411 6.317835 6.586758 1.794814 0.000000 4.964175 7.480578 5.358496 3.451295 3.969891 6.050961 2.179519 3.446391 7.405667 1.094263 2.189874 5.698988 6.298726 2.517147 4.352208 7.971192 8.089021 0.000000 5.764456 7.398340 4.602413 3.921408 3.460402 6.531571 3.430681 2.164809 7.661116 2.182041 1.096188 5.862934 7.078630 4.346292 2.490603 8.474812 8.172375 2.527408 0.000000 2.834919 1.975400 1.027494 2.761915 2.136789 2.716378 4.162242 3.393562 2.776555 4.924443 4.601593 2.408097 3.809158 4.871879 3.681204 3.700906 3.273094 6.006215 5.537546 0.000000 4.224276 3.593488 1.016996 3.386413 2.080281 4.212878 4.553643 2.612885 4.433691 4.820436 4.013660 3.564044 5.237232 5.508277 2.386717 5.418595 4.720019 5.898124 4.703772 1.747950 0.000000 2.601770 0.997742 3.024784 3.687371 3.762859 2.695681 5.005221 5.148599 2.002464 6.107220 6.151524 3.190721 3.641223 5.347430 5.602403 2.348582 2.876766 7.100314 7.175624 2.088083 3.728357 0.000000 1.9455378 0.6018901 0.4941138 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 4025 LenP2D= 13683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.30D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -838.593801031179 -838.650198377901 -0.056397346721 -838.798406185661 -0.148207807761 -838.801189495279 -0.002783309617 -838.812007288645 -0.010817793367 -838.812669478808 -0.000662190162 -838.812707092567 -0.000037613759 -838.812709930255 -0.000002837688 -838.812925732032 -0.000215801777 -838.812925726781 0.000000005251 -838.812925865844 -0.000000139063 -838.812926075824 -0.000000209980 -838.812926079474 -0.000000003649 -838.812926079688 -0.000000000214 -838.812926079710 -0.000000000022 -838.812926079711 0.000000000000 -838.812926079703 0.000000000008 -838.812926080 17 8.361778813901e+02 -3.374984645992e+03 9.994040427067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34478449e-01 -1.52653456e-02 -5.93939719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020965947 0.013875029 0.040122561 -0.002475603 -0.027216638 0.005407138 0.005609151 0.006180112 -0.000922319 -0.022076378 -0.001422579 -0.006879284 -0.003458513 -0.015743170 -0.003639432 0.009710571 0.010949445 -0.024935412 -0.002103505 0.007969087 0.001980690 0.007933032 -0.001804917 0.000363104 0.016567075 -0.001269975 -0.012672261 -0.011405965 0.004656480 -0.000219636 -0.012958113 0.003929335 -0.001785416 -0.001171983 -0.002353587 0.003625211 0.001374580 -0.001072518 0.000317990 0.002333518 0.000516426 0.000692727 -0.001033754 -0.007128276 -0.002267059 0.001370133 0.005082796 -0.001306940 0.000741056 0.007562055 0.001946996 -0.004087639 0.004923757 0.000790306 -0.003453920 -0.000989281 -0.000984646 0.005885573 0.000818492 0.002129618 -0.006686709 -0.010073176 -0.003799701 -0.001578555 0.002611104 0.002035765 0.040122561 0.009609174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.826289493656 -838.826297745928 -0.000008252273 -838.826297128844 0.000000617085 -838.826297940156 -0.000000811312 -838.826297953012 -0.000000012856 -838.826297956404 -0.000000003392 -838.826297956497 -0.000000000093 -838.826297956511 -0.000000000014 -838.826297957 8 8.354800330874e+02 -3.344553888456e+03 9.845590023164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -88.088212 -18.775880 -13.997172 -9.962417 -9.953216 -9.933867 -9.927195 -9.902884 -9.901623 -9.897834 -9.891580 -7.689024 -5.712265 -5.707423 -5.698294 -0.942209 -0.836328 -0.760389 -0.728871 -0.682678 -0.656549 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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 0.74104 1.22735 0.97789 1.00804 1.06524 0.89906 1.79002 1.81065 1.79451 0.21221 0.20937 0.21218 0.59155 0.85091 0.64114 0.35537 0.93796 0.55299 1.13236 0.85949 0.94628 0.91268 1.28390 1.08349 1.06622 0.49401 0.38003 0.29041 1.15904 0.83133 0.81026 0.77680 0.99939 0.98076 1.17267 0.23285 0.23237 0.51432 1.17437 0.81407 0.73098 0.64428 0.82125 0.90147 0.86106 0.06308 0.10435 0.23455 1.17444 0.81402 0.76777 0.32059 0.89236 0.85826 0.80270 -0.16076 -0.10013 0.11023 1.17437 0.81421 0.71946 0.76526 0.87502 0.92970 0.82540 0.14708 0.24830 0.15825 1.17443 0.81406 0.75785 0.52024 0.91057 0.91063 0.77878 -0.04852 0.17898 0.23826 1.17433 0.81415 0.74614 0.52712 0.88905 0.91381 0.82767 0.06013 0.18577 0.25838 1.17443 0.81429 0.74493 0.58724 0.89618 0.75636 0.92388 0.09386 0.06811 0.22582 1.17437 0.81423 0.74963 0.51167 0.90907 0.90241 0.80862 0.07654 0.09537 0.22664 1.17443 0.81416 0.75751 0.51696 0.93092 0.89448 0.77392 0.12960 -0.00120 0.21254 0.50726 0.20297 0.50913 0.22205 0.51449 0.23887 0.51498 0.27158 0.51396 0.27315 0.51409 0.25122 0.51558 0.25658 0.51627 0.26183 0.47342 0.18105 0.49696 0.20479 0.47592 0.17290 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 S O N C C C C C C C C H H H H H H H H H H H 0.122502 -0.448877 -0.709791 -0.349451 0.520516 -0.657048 -0.235281 -0.396544 -0.285108 -0.268549 -0.203314 0.289774 0.268820 0.246639 0.213437 0.212892 0.234686 0.227840 0.221896 0.345531 0.298255 0.351173 0.00000 3.37423313e-01 -4.19879059e-02 -5.61909277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8576 -0.1067 -1.4282 1.6694 -66.2759 -70.2850 -74.8267 5.6937 -0.6283 1.3097 4.1866 0.1775 -4.3641 5.6937 -0.6283 1.3097 -46.7091 -55.7637 -23.7391 -31.8482 9.4648 -16.4812 -2.0000 -21.8850 -11.7482 -10.9890 -2047.8211 -593.6724 -248.5719 139.8782 -3.1243 72.3928 -54.5739 -9.6600 -83.9407 -489.4014 -399.1626 -145.1391 -20.6846 -9.2470 15.0152 0 -838.826298 9.825E-9 3.419E-5 3.1126353,0.1320018,-3.2446371,4.2331631,-0.4671222,0.9737612 C01 [X(C8H11N1O1S1)] 0.3374233 -0.0419879 -0.5619093 @ 0.000111496 0.000012950 0.000045268 0.000017484 0.000038293 0.000023359 0.000061690 -0.000017596 0.000019435 -0.000084469 0.000028560 -0.000024158 -0.000082257 -0.000017320 -0.000029689 -0.000081711 0.000028564 -0.000021704 -0.000027384 -0.000024967 -0.000032599 0.000049980 0.000012532 0.000021469 0.000096004 -0.000033479 0.000035111 0.000000992 -0.000029007 0.000018004 -0.000028244 0.000022307 0.000000885 -0.000006462 -0.000002043 0.000016475 0.000022409 -0.000002801 0.000003565 0.000014740 -0.000006934 0.000016531 0.000003241 -0.000004767 0.000010136 -0.000018042 0.000004113 -0.000012069 -0.000036274 -0.000001841 -0.000013073 0.000008241 0.000001158 0.000007122 0.000008552 -0.000001896 0.000008098 -0.000032416 -0.000000257 0.000006458 0.000009783 0.000014163 -0.000024927 -0.000007352 -0.000019731 -0.000073698 158.1567 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONC3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;s1;s3s4;s1;s4;s5;s2s6;s7;s8s10;s6;s6;s7;s8;s9;s9;s10;s11;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230573 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.1567 0 1 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONC3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;s1;s3s4;s1;s4;s5;s2s6;s7;s8s10;s6;s6;s7;s8;s9;s9;s10;s11;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31111.inp" -scrdir="/scratch/" chk=000230573-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000275 0.000072 0.021509 0.007576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.032607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.6885897309 140 320 140 45 45 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 22 22 22 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 0 158.1567 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONC3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;s1;s3s4;s1;s4;s5;s2s6;s7;s8s10;s6;s6;s7;s8;s9;s9;s10;s11;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078728 0.000000 3.209234 3.002725 0.000000 1.847625 4.033357 2.481856 0.000000 2.884204 3.938614 1.389100 1.434733 0.000000 1.918864 2.500697 3.325473 2.924881 3.461828 0.000000 2.787690 5.403523 3.761246 1.413783 2.474191 3.981151 0.000000 4.184673 5.301671 2.438833 2.447781 1.431430 4.774447 2.811328 0.000000 2.830891 1.475511 3.700101 4.063134 4.316793 1.539983 5.286112 5.700219 0.000000 4.125868 6.456446 4.264243 2.461711 2.875641 5.167703 1.411591 2.451686 6.461142 0.000000 4.668624 6.398065 3.732391 2.825271 2.475544 5.481078 2.433017 1.405771 6.620870 1.416050 0.000000 2.469457 2.843603 2.781143 2.723831 2.917995 1.101371 3.799832 4.092214 2.201839 4.769078 4.874501 0.000000 2.490263 3.453387 4.353796 3.558378 4.310623 1.102428 4.325701 5.525832 2.198053 5.544986 6.044818 1.798727 0.000000 2.855154 5.805345 4.639607 2.162144 3.455206 4.153244 1.095339 3.906510 5.498040 2.180189 3.432343 4.202138 4.265876 0.000000 5.061073 5.656052 2.654456 3.441629 2.180298 5.459399 3.908810 1.097484 6.210745 3.444511 2.173043 4.684170 6.280606 5.003981 0.000000 3.128602 2.125819 4.642117 4.692890 5.161542 2.192144 5.808651 6.575936 1.108950 7.089570 7.404674 3.113351 2.477220 5.837727 7.159654 0.000000 3.815977 2.061752 4.150622 4.829041 4.900232 2.184167 6.049099 6.195379 1.102965 7.134206 7.182082 2.491143 2.629411 6.317835 6.586759 1.794813 0.000000 4.964175 7.480578 5.358496 3.451295 3.969891 6.050961 2.179520 3.446391 7.405667 1.094264 2.189874 5.698987 6.298726 2.517146 4.352208 7.971191 8.089021 0.000000 5.764456 7.398339 4.602413 3.921407 3.460402 6.531570 3.430681 2.164808 7.661115 2.182041 1.096188 5.862933 7.078630 4.346291 2.490602 8.474812 8.172375 2.527408 0.000000 2.834919 1.975400 1.027493 2.761915 2.136789 2.716378 4.162242 3.393562 2.776555 4.924442 4.601593 2.408098 3.809159 4.871879 3.681204 3.700906 3.273095 6.006215 5.537545 0.000000 4.224276 3.593489 1.016996 3.386413 2.080281 4.212878 4.553643 2.612885 4.433690 4.820436 4.013660 3.564044 5.237232 5.508277 2.386718 5.418595 4.720020 5.898124 4.703772 1.747950 0.000000 2.601770 0.997742 3.024783 3.687371 3.762858 2.695680 5.005220 5.148599 2.002463 6.107219 6.151524 3.190720 3.641223 5.347430 5.602403 2.348582 2.876766 7.100313 7.175624 2.088082 3.728357 0.000000 C8H11NOS 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 0 158.1567 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONC3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;s1;s3s4;s1;s4;s5;s2s6;s7;s8s10;s6;s6;s7;s8;s9;s9;s10;s11;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9455382 0.6018901 0.4941138 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= 4278 NPrTT= 21173 LenC2= 4025 LenP2D= 13683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.30D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -838.611579881534 -838.654761688209 -0.043181806674 -838.809490469335 -0.154728781126 -838.814517257219 -0.005026787884 -838.825210264730 -0.010693007511 -838.826193861648 -0.000983596918 -838.826240458279 -0.000046596631 -838.826244660564 -0.000004202285 -838.826299525536 -0.000054864972 -838.826299425594 0.000000099941 -838.826299616519 -0.000000190925 -838.826299692621 -0.000000076102 -838.826299700642 -0.000000008021 -838.826299700889 -0.000000000247 -838.826299700888 0.000000000001 -838.826299700895 -0.000000000008 -838.826299701 16 8.354799385454e+02 -3.344553699677e+03 9.845588716997e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 3.06D+02 8.96D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 5.32D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 3.19D-01 6.36D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 1.08D-04 1.01D-03. 41 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 2.29D-08 1.57D-05. 6 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 2.63D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 9.83D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 313 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.272 1.438 114.566 0.988 2.206 67.213 288.473 15.126 236.953 -3.195 9.258 112.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT714.300S Thu Jan 4 06:18:17 2018 -88.08821 -18.77589 -13.99718 -9.96242 -9.95322 -9.93386 -9.92721 -9.90289 -9.90163 -9.89784 -9.89158 -7.68903 -5.71227 -5.70743 -5.69829 -0.94221 -0.83633 -0.76039 -0.72887 -0.68268 -0.65655 -0.62746 -0.56007 -0.54875 -0.52717 -0.47038 -0.46545 -0.46056 -0.42526 -0.40938 -0.40141 -0.38438 -0.37941 -0.37051 -0.35606 -0.33773 -0.31349 -0.30788 -0.29689 -0.28031 -0.26720 -0.23984 -0.22879 -0.20111 -0.16839 -0.03897 -0.01917 0.00831 0.01147 0.04879 0.07959 0.09958 0.11111 0.11948 0.12172 0.12426 0.13960 0.14593 0.15517 0.15979 0.17139 0.19478 0.19908 0.21969 0.22800 0.23546 0.25816 0.26492 0.28326 0.29192 0.29474 0.30424 0.31905 0.32057 0.34118 0.35148 0.36356 0.37343 0.37530 0.37989 0.38899 0.40110 0.41376 0.42222 0.43160 0.44781 0.45524 0.46690 0.50683 0.50921 0.52862 0.55289 0.60109 0.61137 0.62280 0.63543 0.64948 0.69283 0.70472 0.73964 0.75508 0.80635 0.82980 0.84753 0.87062 0.88145 0.90800 0.92924 0.93381 0.98420 1.01452 1.02223 1.05642 1.06234 1.09908 1.11594 1.12607 1.13847 1.19225 1.24284 1.26220 1.31197 1.42018 1.48782 1.69435 5.14680 5.17685 5.26229 7.46498 22.29006 22.46044 22.54697 22.58030 22.59535 22.65945 22.67204 22.77897 31.53045 41.47223 191.71584 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 S O N C C C C C C C C H H H H H H H H H H H 0.122569 -0.448876 -0.709771 -0.349563 0.520569 -0.657087 -0.235289 -0.396656 -0.285034 -0.268551 -0.203279 0.289798 0.268809 0.246680 0.213457 0.212875 0.234666 0.227850 0.221879 0.345530 0.298261 0.351164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N C C C C C C C C 0.122569 -0.097712 -0.065981 -0.349563 0.520569 -0.098480 0.011391 -0.183200 0.162507 -0.040700 0.018600 0.00000 3.41651303e-01 1.83131224e-01 5.30014766e-01 1.63271565e+02 1.43777596e+00 1.14565862e+02 9.88248249e-01 2.20605171e+00 6.72133544e+01 -8.0829 -6.8615 -0.0018 0.0012 0.0016 9.9004 61.7255 99.3216 108.8395 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 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1.0812 3.1075 6.3344 5.7560 1.1766 1.0659 1.0586 1.0985 1.0869 1.1077 1.0883 1.0938 1.1002 1.0616 1.0636 1.0909 0.0132 0.0185 0.0339 0.0585 0.0922 0.0847 0.2193 0.2206 0.3065 0.1662 0.2393 0.2292 0.3593 0.2838 0.7172 0.9167 0.8636 1.6379 0.8326 0.3969 0.4145 0.6817 1.9358 0.6363 1.1713 0.7043 0.7254 1.9664 0.9040 1.9703 1.3364 1.2214 1.0081 0.8619 0.8543 1.0804 1.5103 1.1788 1.9823 1.2620 1.3109 7.0141 2.2634 1.6216 1.3675 4.0410 9.1594 8.8156 1.9189 5.5926 5.7573 6.1384 6.2085 6.3477 6.3039 6.3708 6.5083 7.2031 7.4923 8.5067 0.6435 1.9343 11.9764 12.4175 3.2758 0.3515 2.9275 5.9655 19.4761 67.4891 20.5254 149.9280 54.3672 173.5862 2.1256 6.1405 14.7710 6.4819 10.9921 161.4144 22.6005 8.0653 4.8449 2.7287 35.8324 2.5781 0.2002 16.6056 5.6628 46.4774 3.6472 13.8563 9.2754 14.0651 4.8366 4.6172 2.7659 15.1747 15.3710 16.7241 14.4289 20.8700 8.9905 8.8222 3.7659 89.5958 4.4404 58.5938 162.5516 67.7121 17.4032 22.1583 11.9433 10.1023 6.2960 24.9142 24.2934 308.5150 52.0920 46.9573 16 8 7 6 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