Gaussian 09 GINC-KIMIK2068 CBGUSER 000226600 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:8,11,7,6,10,5,9,4,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:23OOO1O1CCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s5;s3s5;s4s9;s2;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14913.inp" -scrdir="/scratch/" chk=000226600.chk nprocshared=4 mem=3800MB #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 000226600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 5 6 7 11 9 10 8 9 12 7 13 14 15 16 17 18 19 10 20 21 22 23 1.4187 1.4222 1.4224 1.4208 1.2221 1.2184 1.5183 1.5127 1.0962 1.5165 1.0945 1.0972 1.0968 1.0968 1.0951 1.0945 1.0961 1.503 1.1009 1.0933 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 1 1 1 8 8 9 1 1 1 7 7 13 2 2 2 6 6 15 5 5 5 17 17 18 3 3 5 4 4 9 2 2 2 21 21 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 11 8 9 12 9 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 5 10 10 9 20 20 21 22 23 22 23 23 111.6309 111.4961 108.239 108.6098 108.77 111.36 109.7782 110.0203 109.0442 112.8801 109.9619 108.0699 109.5186 107.3026 109.0481 110.0413 110.2223 109.9383 109.8915 107.688 110.6068 111.2936 110.9691 108.8454 106.8983 108.0815 125.4279 117.9187 116.6079 119.8617 124.487 115.6508 108.3623 110.5216 110.5253 108.6029 108.5996 110.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 11 11 11 7 7 7 1 1 1 9 9 9 12 12 12 1 1 8 8 12 12 1 1 1 13 13 13 14 14 14 3 3 5 5 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 5 5 5 6 6 6 7 7 7 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 8 9 12 7 13 14 6 15 16 21 22 23 17 18 19 17 18 19 17 18 19 3 10 3 10 3 10 2 15 16 2 15 16 2 15 16 4 20 4 20 -178.9602 60.0012 -59.7323 179.9992 -59.8795 59.9045 179.0416 -60.2969 58.3258 179.8294 60.9386 -61.2817 58.7894 179.9162 -59.6789 178.1079 -60.7653 59.6396 -59.8 61.3268 -178.2683 34.5719 -147.9429 -84.5256 92.9596 153.5224 -28.9924 179.1245 58.3999 -59.9572 56.0807 -64.6439 176.999 -60.5078 178.7676 60.4105 -0.0095 179.7473 -177.6905 2.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3777 LenP2D= 13017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.27D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00480 0.00536 0.00638 0.01283 0.01380 0.01417 0.01700 0.02800 0.05076 0.05553 0.05649 0.05696 0.05730 0.05847 0.05941 0.05995 0.06140 0.07929 0.10048 0.10590 0.10935 0.11023 0.13352 0.13495 0.15016 0.15857 0.15999 0.16050 0.16106 0.16154 0.16244 0.18278 0.19343 0.21966 0.22174 0.23433 0.23983 0.25084 0.25515 0.28066 0.30353 0.30814 0.31493 0.32747 0.33640 0.33799 0.34003 0.34045 0.34108 0.34137 0.34259 0.34313 0.34323 0.34409 0.34487 0.35491 0.37861 0.41923 0.42330 0.44868 0.94323 0.95661 RFO step: Lambda=-1.76255900D-07. 1 2 3 0.00184756 0.00000305 0.00000000 0.00000271 0.00000017 0.00000017 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 A36 A37 A38 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 2.73842 2.79160 2.76725 2.76022 2.36714 2.35927 2.91859 2.91081 2.11552 2.88707 2.08808 2.09931 2.09974 2.10059 2.08323 2.08733 2.08392 2.93298 2.11725 2.08102 2.09939 2.10003 2.00142 1.95900 1.85928 1.98875 1.92238 1.91987 1.90637 1.86665 1.84934 1.93094 1.92541 1.92837 1.91936 1.90988 1.84781 1.93820 1.93681 1.92133 1.92569 1.89410 1.89961 1.95568 1.91629 1.89602 1.89473 1.90048 2.17295 2.11524 1.99500 2.15144 2.12074 2.01099 1.85519 1.94539 1.94723 1.90875 1.90881 1.89776 -3.03128 1.13172 -0.96582 2.97546 -1.21717 0.89866 -3.09129 -1.00615 1.10226 3.13932 1.06091 -1.06436 1.00238 3.09963 -1.06936 -3.11735 -1.02010 1.09409 -1.07358 1.02368 3.13787 0.15801 -2.97969 -1.92823 1.21726 2.28658 -0.85112 -3.09472 1.09225 -0.99782 1.09622 -0.99999 -3.09006 -1.01393 -3.11014 1.08297 0.13516 -3.00199 -3.01018 0.13585 0.00002 0.00007 0.00006 0.00007 -0.00006 -0.00003 0.00004 0.00002 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00011 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00006 0.00002 0.00004 -0.00002 -0.00010 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00002 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 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00022 0.00009 0.00022 0.00027 0.00006 0.00005 0.00034 0.00018 -0.00025 0.00001 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 0.00003 -0.00008 -0.00030 -0.00006 -0.00010 -0.00002 -0.00002 -0.00025 -0.00006 0.00003 0.00004 -0.00008 -0.00081 0.00040 0.00043 0.00011 -0.00002 0.00000 -0.00024 -0.00002 0.00016 -0.00004 -0.00004 -0.00005 -0.00009 0.00001 0.00020 0.00005 -0.00005 -0.00012 -0.00019 0.00028 0.00005 -0.00003 0.00024 -0.00021 0.00027 -0.00014 -0.00013 -0.00003 0.00000 0.00000 0.00012 0.00010 -0.00017 -0.00027 0.00071 0.00019 0.00026 0.00003 0.00022 0.00066 0.00050 0.00070 -0.00009 -0.00021 0.00001 0.00092 0.00069 0.00063 0.00049 0.00026 0.00020 0.00078 0.00055 0.00049 0.00058 0.00004 0.00110 0.00056 0.00081 0.00027 -0.00052 -0.00039 -0.00059 -0.00043 -0.00030 -0.00050 -0.00047 -0.00034 -0.00054 0.00275 0.00204 0.00327 0.00256 -0.00006 0.00009 0.00005 0.00002 -0.00008 -0.00003 -0.00009 0.00002 -0.00010 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00024 0.00003 0.00003 -0.00004 -0.00004 -0.00017 -0.00026 -0.00010 0.00006 0.00006 -0.00022 -0.00021 0.00039 -0.00013 0.00005 -0.00018 0.00005 0.00013 0.00007 -0.00014 -0.00002 -0.00015 0.00007 0.00019 0.00006 0.00015 -0.00005 -0.00020 0.00007 -0.00005 0.00009 -0.00005 0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00015 -0.00010 -0.00006 0.00004 0.00003 0.00024 0.00002 0.00033 -0.00025 0.00058 0.00059 0.00059 0.00019 0.00017 0.00012 -0.00008 0.00002 -0.00017 0.00024 0.00039 0.00033 0.00011 0.00026 0.00020 0.00033 0.00048 0.00043 -0.00062 -0.00053 -0.00038 -0.00029 -0.00023 -0.00015 -0.00025 -0.00017 -0.00041 -0.00026 -0.00018 -0.00042 -0.00047 -0.00039 -0.00063 0.00106 0.00180 0.00098 0.00172 0.00017 0.00018 0.00026 0.00029 -0.00002 0.00002 0.00025 0.00020 -0.00035 -0.00004 -0.00004 -0.00008 -0.00009 -0.00010 -0.00001 0.00001 -0.00007 -0.00054 -0.00003 -0.00007 -0.00006 -0.00006 -0.00042 -0.00032 -0.00007 0.00009 -0.00002 -0.00103 0.00019 0.00082 -0.00002 0.00003 -0.00018 -0.00019 0.00011 0.00023 -0.00019 -0.00007 -0.00020 -0.00002 0.00020 0.00026 0.00019 -0.00010 -0.00032 -0.00012 0.00023 0.00014 -0.00007 0.00027 -0.00019 0.00030 -0.00012 -0.00018 -0.00018 -0.00010 -0.00006 0.00015 0.00012 0.00007 -0.00025 0.00104 -0.00006 0.00084 0.00062 0.00081 0.00085 0.00067 0.00082 -0.00017 -0.00019 -0.00016 0.00116 0.00107 0.00096 0.00060 0.00052 0.00040 0.00111 0.00103 0.00091 -0.00004 -0.00050 0.00072 0.00027 0.00058 0.00012 -0.00077 -0.00057 -0.00101 -0.00069 -0.00049 -0.00093 -0.00093 -0.00073 -0.00117 0.00381 0.00384 0.00425 0.00428 2.73859 2.79178 2.76751 2.76051 2.36711 2.35929 2.91885 2.91101 2.11517 2.88703 2.08803 2.09923 2.09966 2.10048 2.08322 2.08734 2.08385 2.93244 2.11721 2.08095 2.09933 2.09998 2.00100 1.95869 1.85921 1.98884 1.92236 1.91884 1.90656 1.86747 1.84932 1.93097 1.92522 1.92818 1.91947 1.91012 1.84762 1.93813 1.93661 1.92131 1.92589 1.89437 1.89981 1.95558 1.91597 1.89590 1.89496 1.90062 2.17287 2.11550 1.99480 2.15174 2.12062 2.01082 1.85501 1.94529 1.94717 1.90890 1.90893 1.89783 -3.03153 1.13276 -0.96588 2.97630 -1.21654 0.89947 -3.09045 -1.00548 1.10309 3.13915 1.06072 -1.06452 1.00353 3.10071 -1.06841 -3.11675 -1.01958 1.09449 -1.07247 1.02471 3.13878 0.15797 -2.98019 -1.92750 1.21752 2.28716 -0.85100 -3.09549 1.09169 -0.99882 1.09553 -1.00047 -3.09099 -1.01487 -3.11087 1.08180 0.13898 -2.99815 -3.00593 0.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000028 0.006565 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.336319e-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 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 5 6 7 11 9 10 8 9 12 7 13 14 15 16 17 18 19 10 20 21 22 23 1.4491 1.4773 1.4644 1.4606 1.2526 1.2485 1.5445 1.5403 1.1195 1.5278 1.105 1.1109 1.1111 1.1116 1.1024 1.1046 1.1028 1.5521 1.1204 1.1012 1.111 1.1113 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 5 7 1 1 1 8 8 9 1 1 1 7 7 13 2 2 2 6 6 15 5 5 5 17 17 18 3 3 5 4 4 9 2 2 2 21 21 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 11 8 9 12 9 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 5 10 10 9 20 20 21 22 23 22 23 23 114.6729 112.2425 106.5287 113.9467 110.1444 110.0003 109.2267 106.9512 105.9592 110.6348 110.3176 110.4873 109.971 109.4283 105.8716 111.0509 110.9709 110.0838 110.334 108.5242 108.8399 112.0524 109.7953 108.634 108.5602 108.8896 124.5007 121.1941 114.3049 123.2686 121.5094 115.2215 106.2947 111.4627 111.5681 109.3631 109.3667 108.7337 -DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 6 6 6 5 5 5 11 11 11 7 7 7 1 1 1 9 9 9 12 12 12 1 1 8 8 12 12 1 1 1 13 13 13 14 14 14 3 3 5 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 8 9 12 7 13 14 6 15 16 21 22 23 17 18 19 17 18 19 17 18 19 3 10 3 10 3 10 2 15 16 2 15 16 2 15 16 4 20 4 -173.6797 64.8428 -55.3372 170.4813 -69.7385 51.4892 -177.118 -57.6482 63.1551 179.8697 60.7855 -60.9834 57.4319 177.596 -61.2699 -178.6113 -58.4472 62.6869 -61.5117 58.6524 179.7864 9.0531 -170.7239 -110.4794 69.7437 131.0115 -48.7654 -177.3146 62.5816 -57.1708 62.8086 -57.2952 -177.0476 -58.0941 -178.1979 62.0497 7.7443 -172.0013 -172.4706 -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|-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 0 148.0725 AuxInfo=1/0/N:8,11,7,6,10,5,9,4,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:23OOO1O1CCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s5;s3s5;s4s9;s2;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634082 0.000000 2.782811 4.919747 0.000000 4.684525 6.584050 2.682002 0.000000 1.418660 4.742673 2.434167 3.683799 0.000000 1.422163 2.393966 3.057397 4.735375 2.350021 0.000000 2.393679 1.422450 4.152275 6.123848 3.678057 1.516479 0.000000 2.380400 6.000962 3.227779 4.441192 1.518345 3.672435 4.768098 0.000000 2.381315 4.988263 1.222091 2.359516 1.512733 2.791344 4.166284 2.503374 0.000000 3.693047 5.966762 2.339385 1.218413 2.565966 3.888490 5.358295 3.391681 1.503038 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|23 H 1S|2S 1.13229 0.85943 0.93961 0.90836 0.98736 1.16153 1.30342 0.17987 0.33903 0.43047 1.13227 0.85951 0.93885 0.88827 0.99059 1.15440 1.30810 0.17315 0.35899 0.45392 1.13254 0.85908 0.98519 0.84533 1.11490 1.19003 1.06617 0.35081 0.35595 0.20505 1.13256 0.85908 0.98856 0.84151 1.07248 1.03671 1.25288 0.32532 0.22561 0.37266 1.17432 0.81404 0.74722 0.52201 0.75865 0.90963 0.93624 0.00282 0.05686 0.11939 1.17429 0.81412 0.74656 0.59627 0.85892 0.83540 0.94271 0.04524 0.10951 0.15917 1.17433 0.81416 0.74797 0.58873 0.85286 0.81971 0.95027 0.05236 0.09795 0.19271 1.17418 0.81427 0.72781 0.69402 0.91890 0.87568 0.94314 0.19095 0.15563 0.23024 1.17455 0.81374 0.79906 0.34692 0.79573 0.86828 0.83910 0.12492 0.08300 0.03596 1.17458 0.81392 0.80513 0.47000 0.78597 0.81326 0.92020 0.12537 0.08748 0.16053 1.17430 0.81433 0.75133 0.64212 0.74479 0.97236 0.94761 0.06478 0.21138 0.18161 0.52029 0.27028 0.51992 0.24757 0.52071 0.28275 0.51919 0.27008 0.52070 0.28334 0.50946 0.23934 0.51251 0.27336 0.50839 0.23353 0.51820 0.30190 0.51760 0.24570 0.51931 0.27474 0.51967 0.27809 -1.1309 3.4927 2.5889 4.4923 -58.1860 -71.4992 -66.4706 8.7483 7.2242 -0.3650 7.1993 -6.1139 -1.0854 8.7483 7.2242 -0.3650 -50.6053 2.8163 1.0827 -2.8732 28.2223 -3.6394 8.4471 -0.9869 0.2656 -6.2005 -2345.0999 -623.0168 -189.8247 87.2107 20.6043 15.1655 1.5651 -1.4997 -4.2989 -586.2558 -461.7921 -136.3943 6.9775 -8.2694 -10.1367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,11,7,6,10,5,9,4,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:23OOO1O1CCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s5;s3s5;s4s9;s2;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667088 0.000000 2.858971 5.133662 0.000000 4.958494 7.550167 2.889385 0.000000 1.449109 4.836783 2.475376 3.769350 0.000000 1.477250 2.387912 3.113853 5.382581 2.463614 0.000000 2.399464 1.464365 4.365986 6.852999 3.737378 1.527770 0.000000 2.399728 6.046077 3.455156 4.265749 1.544452 3.771084 4.763931 0.000000 2.506893 5.367642 1.252634 2.468502 1.540334 3.068940 4.479759 2.526914 0.000000 3.887228 6.697130 2.447839 1.248471 2.597984 4.423121 5.903366 3.164742 1.552065 0.000000 4.824824 1.460644 6.417526 8.953116 6.117986 3.726305 2.428399 7.187305 6.718642 8.101196 0.000000 2.114361 4.938322 3.209396 3.953111 1.119483 2.703823 4.025685 2.185705 2.152064 2.725520 6.270618 0.000000 2.133938 2.661214 2.494184 4.956397 2.822908 1.104962 2.176398 4.216049 2.835407 4.198550 4.013461 3.187469 0.000000 2.134487 2.616279 3.671452 5.454959 2.683550 1.110907 2.174290 4.066882 3.368760 4.447533 4.008685 2.441346 1.808774 0.000000 2.665111 2.132578 4.347433 7.059911 4.071954 2.175906 1.111135 4.920887 4.671270 6.191441 2.691016 4.615519 2.503011 3.097689 0.000000 2.623338 2.131927 5.101098 7.406542 3.943396 2.179437 1.111582 4.740984 4.993399 6.346848 2.733206 4.114381 3.099389 2.533052 1.804174 0.000000 2.608958 6.052545 4.386797 5.288658 2.168002 3.975814 4.727210 1.102396 3.477748 4.133701 7.079650 2.510500 4.659395 4.181377 4.954996 4.447373 0.000000 3.382852 6.975107 3.861797 3.859009 2.210524 4.640330 5.763043 1.104567 2.787924 2.839772 8.180036 2.541304 4.993624 4.790282 5.971920 5.755533 1.792621 0.000000 2.655284 6.267855 3.384881 4.515167 2.180600 4.081322 4.916086 1.102764 2.787511 3.596622 7.316053 3.100952 4.391533 4.628271 4.820985 4.978597 1.790328 1.795788 0.000000 4.116730 7.026613 3.391123 2.067871 2.696776 4.735586 6.204519 3.049674 2.268519 1.120398 8.433132 2.462423 4.740860 4.563232 6.621868 6.477620 3.840983 2.491625 3.750452 0.000000 5.693307 2.061262 7.041119 9.486532 6.896710 4.448422 3.349668 8.072210 7.385321 8.697084 1.101228 6.957921 4.597585 4.573138 3.682588 3.711667 8.006118 9.021206 8.250915 9.040673 0.000000 5.025475 2.134285 6.447133 9.155954 6.388780 4.081634 2.720568 7.363211 6.898319 8.362489 1.110951 6.721500 4.232201 4.614911 2.507056 3.140894 7.308985 8.398155 7.324811 8.797795 1.805040 0.000000 5.031605 2.135847 7.022550 9.483910 6.348085 4.116990 2.723864 7.277219 7.168295 8.533432 1.111289 6.433832 4.648860 4.298910 3.077355 2.557403 7.000523 8.284709 7.456542 8.745581 1.805356 1.806157 0.000000 2.3283856 0.4039522 0.3631481 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3737 LenP2D= 12788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.806738305115 -573.871770125980 -0.065031820865 -573.970197867717 -0.098427741738 -573.536374507865 0.433823359852 -573.995943432486 -0.459568924620 -574.034325326384 -0.038381893899 -574.035306310344 -0.000980983960 -574.035360129651 -0.000053819307 -574.035361140648 -0.000001010997 -574.035375800062 -0.000014659414 -574.035375643336 0.000000156726 -574.035375869988 -0.000000226652 -574.035375883410 -0.000000013422 -574.035375886912 -0.000000003502 -574.035375886994 -0.000000000082 -574.035375887002 -0.000000000009 -574.035375887010 -0.000000000008 -574.035375887 17 5.723821152208e+02 -2.597471429086e+03 8.247083132470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 498073600 MDV= 457088994 LenX= 457088994 LenY= 457070597 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44931159e-01 1.37412429e+00 1.01856619e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013390232 0.024497917 -0.015229059 0.012330494 -0.022239428 0.016112823 -0.017798856 -0.011473053 -0.045197106 0.027381715 -0.041455344 -0.007725919 0.000001942 0.003287388 -0.003606891 -0.019742011 -0.017144093 0.007803872 0.007454654 0.013928288 -0.005203457 0.005157459 0.005528226 -0.004359813 0.017533974 0.013901079 0.024234166 -0.009127360 0.023329633 0.013786614 -0.011486044 -0.004952662 -0.000580858 0.004374315 -0.002679473 0.013346216 0.002926774 -0.007077124 -0.004837829 -0.001277946 -0.001193835 0.011250901 0.002399537 0.002486684 -0.010535324 -0.002783954 0.010633596 0.003516305 -0.002619267 0.002800591 0.004685711 0.006599846 0.000851828 0.002574540 -0.000774090 -0.002640891 -0.005135416 0.005337032 0.002172472 0.012069723 -0.001355446 -0.005134503 0.002354889 -0.003903371 0.002717572 -0.011126552 -0.007239166 0.009855132 0.001802463 0.045197106 0.012868369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.052874356861 -574.052940927295 -0.000066570434 -574.052941836091 -0.000000908796 -574.052941783469 0.000000052622 -574.052942076653 -0.000000293184 -574.052942082549 -0.000000005896 -574.052942082753 -0.000000000203 -574.052942082797 -0.000000000044 -574.052942082805 -0.000000000009 -574.052942082818 -0.000000000013 -574.052942083 10 5.714529840449e+02 -2.559210641138e+03 8.062721683595e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 498073600 MDV= 457088994 LenX= 457088994 LenY= 457070597 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= 9045 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 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 -18.806386 -18.796399 -18.782884 -18.765732 -10.017795 -10.015466 -9.986514 -9.947515 -9.945333 -9.938328 -9.916797 -1.003478 -0.982344 -0.952499 -0.933829 -0.742530 -0.685572 -0.648595 -0.611748 -0.573756 -0.550114 -0.503179 -0.476475 -0.468085 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|23 H 1S|2S 1.13239 0.85936 0.94384 0.92354 0.97164 1.16068 1.27883 0.20006 0.36903 0.43197 1.13239 0.85941 0.94525 0.90690 0.95790 1.15829 1.29323 0.18076 0.38870 0.45733 1.13260 0.85905 0.98695 0.86258 1.24079 1.10793 0.99737 0.38992 0.30957 0.25196 1.13262 0.85903 0.99010 0.85906 1.14802 1.00789 1.18199 0.31377 0.26516 0.37150 1.17442 0.81408 0.74257 0.55688 0.75278 0.89614 0.91160 0.01591 0.06078 0.12871 1.17440 0.81413 0.74832 0.61709 0.81523 0.83197 0.94162 0.03886 0.11867 0.17079 1.17442 0.81417 0.74716 0.61013 0.81491 0.83209 0.93847 0.04101 0.11516 0.19095 1.17423 0.81429 0.72645 0.70308 0.91525 0.86050 0.93900 0.18956 0.14456 0.23178 1.17468 0.81382 0.79776 0.37861 0.85851 0.82473 0.76477 0.06969 0.08197 0.07848 1.17468 0.81396 0.80282 0.49878 0.84336 0.77599 0.84932 0.09812 0.11930 0.15454 1.17437 0.81436 0.74915 0.65773 0.73076 0.95864 0.93867 0.06968 0.20835 0.19088 0.50820 0.28873 0.51157 0.23960 0.51344 0.29004 0.51273 0.27989 0.51332 0.28783 0.50655 0.24238 0.50913 0.28005 0.50622 0.24121 0.51002 0.31349 0.51383 0.25101 0.51222 0.28220 0.51248 0.28587 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 O O O O C C C C C C C H H H H H H H H H H H H -0.271326 -0.280163 -0.138720 -0.129129 -0.053881 -0.271089 -0.278460 -0.698708 0.156966 -0.130871 -0.492603 0.203063 0.248835 0.196516 0.207375 0.198850 0.251065 0.210822 0.252575 0.176495 0.235157 0.205586 0.201645 0.00000 -7.04290554e-01 1.50151897e+00 9.24592900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7901 3.8165 2.3501 4.8263 -63.2704 -70.4202 -65.4543 8.7001 7.6819 -0.7909 3.1113 -4.0386 0.9273 8.7001 7.6819 -0.7909 -103.4660 1.0654 -3.3953 -5.2135 41.5315 -4.9414 6.0852 0.2435 1.9362 -5.7443 -2975.9565 -514.8850 -163.4348 151.7360 14.6305 17.4249 -11.4106 -21.6602 -14.6461 -653.0672 -536.7741 -117.0748 1.8373 -10.8314 0.3881 0 -574.0529421 3.505E-9 4.941E-5 2.3131602,-3.0025791,0.6894188,6.4682939,5.7113003,-0.588007 C01 [X(C7H12O4)] -0.7042906 1.501519 0.9245929 @ 0.000007933 0.000097202 -0.000022817 0.000038734 -0.000085954 0.000063364 0.000009235 0.000043062 0.000046216 -0.000003304 0.000035272 0.000027127 -0.000043094 -0.000115524 0.000144503 -0.000051938 -0.000112291 0.000037786 0.000058385 0.000107442 -0.000066685 0.000055914 0.000029400 -0.000048821 0.000129813 -0.000042179 -0.000024957 -0.000089729 0.000003058 -0.000070939 -0.000100625 0.000045848 -0.000055742 -0.000023621 0.000037140 -0.000068401 -0.000015220 0.000017365 0.000001539 0.000008362 0.000032377 -0.000018008 0.000002106 -0.000013614 0.000019348 -0.000010562 -0.000034969 0.000004790 0.000011592 0.000004396 0.000005522 -0.000009413 -0.000002779 0.000006038 -0.000012789 -0.000013255 0.000014458 -0.000005272 -0.000017814 -0.000001896 0.000017782 0.000009690 -0.000005414 0.000012765 -0.000005368 0.000016468 0.000012948 -0.000018506 -0.000003478 148.0725 AuxInfo=1/0/N:8,11,7,6,10,5,9,4,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:23OOO1O1CCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s5;s3s5;s4s9;s2;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226600 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:8,11,7,6,10,5,9,4,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:23OOO1O1CCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s5;s3s5;s4s9;s2;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15555.inp" -scrdir="/scratch/" chk=000226600-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 000226600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000138 0.000051 0.064550 0.020677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.4325187127 134 312 134 43 43 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 23 23 23 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 0 148.0725 AuxInfo=1/0/N:8,11,7,6,10,5,9,4,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:23OOO1O1CCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s5;s3s5;s4s9;s2;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667088 0.000000 2.858970 5.133663 0.000000 4.958494 7.550167 2.889385 0.000000 1.449109 4.836784 2.475377 3.769351 0.000000 1.477250 2.387912 3.113854 5.382581 2.463615 0.000000 2.399464 1.464365 4.365986 6.852999 3.737378 1.527770 0.000000 2.399729 6.046077 3.455156 4.265749 1.544452 3.771085 4.763931 0.000000 2.506893 5.367641 1.252634 2.468503 1.540334 3.068940 4.479759 2.526915 0.000000 3.887228 6.697131 2.447840 1.248472 2.597984 4.423121 5.903366 3.164742 1.552065 0.000000 4.824823 1.460644 6.417526 8.953116 6.117986 3.726305 2.428399 7.187305 6.718642 8.101196 0.000000 2.114361 4.938322 3.209396 3.953111 1.119483 2.703822 4.025685 2.185706 2.152064 2.725520 6.270618 0.000000 2.133938 2.661214 2.494184 4.956397 2.822908 1.104962 2.176399 4.216049 2.835406 4.198550 4.013461 3.187468 0.000000 2.134487 2.616279 3.671453 5.454960 2.683551 1.110907 2.174290 4.066882 3.368760 4.447534 4.008685 2.441346 1.808774 0.000000 2.665111 2.132578 4.347433 7.059912 4.071955 2.175906 1.111136 4.920887 4.671269 6.191441 2.691017 4.615518 2.503012 3.097689 0.000000 2.623339 2.131927 5.101099 7.406543 3.943396 2.179437 1.111582 4.740985 4.993399 6.346849 2.733206 4.114381 3.099389 2.533052 1.804174 0.000000 2.608958 6.052545 4.386797 5.288658 2.168002 3.975814 4.727209 1.102396 3.477748 4.133701 7.079650 2.510501 4.659395 4.181377 4.954995 4.447373 0.000000 3.382852 6.975107 3.861798 3.859010 2.210524 4.640331 5.763043 1.104567 2.787925 2.839773 8.180036 2.541304 4.993624 4.790283 5.971920 5.755533 1.792621 0.000000 2.655284 6.267855 3.384881 4.515166 2.180599 4.081322 4.916085 1.102763 2.787511 3.596622 7.316053 3.100952 4.391533 4.628271 4.820984 4.978597 1.790328 1.795788 0.000000 4.116730 7.026613 3.391124 2.067873 2.696776 4.735586 6.204519 3.049674 2.268519 1.120398 8.433132 2.462423 4.740860 4.563232 6.621868 6.477620 3.840983 2.491625 3.750451 0.000000 5.693307 2.061263 7.041120 9.486532 6.896711 4.448422 3.349668 8.072211 7.385320 8.697085 1.101229 6.957921 4.597586 4.573138 3.682589 3.711668 8.006118 9.021207 8.250915 9.040674 0.000000 5.025475 2.134285 6.447133 9.155954 6.388780 4.081634 2.720568 7.363212 6.898319 8.362490 1.110951 6.721500 4.232201 4.614911 2.507056 3.140894 7.308985 8.398155 7.324811 8.797795 1.805040 0.000000 5.031605 2.135847 7.022550 9.483910 6.348085 4.116989 2.723864 7.277219 7.168295 8.533432 1.111289 6.433832 4.648860 4.298909 3.077355 2.557402 7.000523 8.284709 7.456542 8.745581 1.805357 1.806157 0.000000 C7H12O4 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 0 148.0725 AuxInfo=1/0/N:8,11,7,6,10,5,9,4,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:23OOO1O1CCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s5;s3s5;s4s9;s2;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3283853 0.4039522 0.3631481 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= 4095 NPrTT= 20770 LenC2= 3737 LenP2D= 12788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.820585306309 -573.876938196381 -0.056352890072 -573.982049526787 -0.105111330405 -573.473118254300 0.508931272486 -574.006901431381 -0.533783177081 -574.051797782633 -0.044896351252 -574.052787483532 -0.000989700899 -574.052865747819 -0.000078264287 -574.052869186460 -0.000003438641 -574.052870259828 -0.000001073368 -574.052935182103 -0.000064922275 -574.052935112852 0.000000069251 -574.052935247951 -0.000000135098 -574.052935262037 -0.000000014087 -574.052935272215 -0.000000010178 -574.052935272410 -0.000000000195 -574.052935272409 0.000000000001 -574.052935272420 -0.000000000011 -574.052935272 18 5.714530031003e+02 -2.559210641839e+03 8.062721847539e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147506. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 1.49D+02 4.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 6.28D+01 2.58D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 1.97D-01 4.45D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 1.08D-04 8.91D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 6.79D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 6.08D-13 8.87D-08. 1 vectors produced by pass 6 Test12= 5.43D-15 1.39D-09 XBig12= 1.54D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.592 2.277 84.418 3.896 -5.130 69.680 164.947 11.773 148.477 9.919 -20.039 124.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601.500S Mon Jan 8 23:29:40 2018 -18.80639 -18.79640 -18.78288 -18.76573 -10.01780 -10.01547 -9.98651 -9.94752 -9.94533 -9.93833 -9.91679 -1.00348 -0.98234 -0.95250 -0.93383 -0.74253 -0.68557 -0.64860 -0.61175 -0.57376 -0.55011 -0.50318 -0.47648 -0.46808 -0.43557 -0.42819 -0.41757 -0.40520 -0.39969 -0.39508 -0.38477 -0.37846 -0.36602 -0.35392 -0.34383 -0.33167 -0.32313 -0.28740 -0.26951 -0.26291 -0.23975 -0.20971 -0.20556 -0.15487 -0.04244 0.01775 0.06459 0.06860 0.08474 0.09786 0.10444 0.11423 0.11940 0.13337 0.13978 0.14723 0.15353 0.15876 0.16080 0.17025 0.17409 0.18373 0.19520 0.20704 0.22296 0.22910 0.23945 0.24033 0.25522 0.26404 0.27400 0.29465 0.30391 0.31369 0.32515 0.33059 0.33979 0.35204 0.37685 0.38536 0.39329 0.41915 0.44058 0.45502 0.46477 0.46935 0.51226 0.55010 0.58587 0.64564 0.67325 0.71929 0.73762 0.74855 0.75337 0.78272 0.79685 0.83749 0.84867 0.86770 0.88197 0.90217 0.91823 0.94289 0.96304 0.97331 0.99580 1.02851 1.05800 1.06493 1.08795 1.08894 1.11991 1.12926 1.15145 1.20360 1.24425 1.26306 1.30478 1.62019 1.63810 1.69778 1.76109 22.33103 22.47587 22.49310 22.52385 22.55936 22.59085 22.61547 41.47235 41.49899 41.51320 41.53688 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 O O O O C C C C C C C H H H H H H H H H H H H -0.271317 -0.280185 -0.138714 -0.129130 -0.053837 -0.271082 -0.278426 -0.698751 0.156922 -0.130870 -0.492609 0.203061 0.248829 0.196515 0.207365 0.198853 0.251076 0.210826 0.252578 0.176502 0.235157 0.205587 0.201650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.271317 -0.280185 -0.138714 -0.129130 0.149224 0.174262 0.127791 0.015729 0.156922 0.045632 0.149785 0.00000 6.86503787e-01 1.56150659e+00 -8.34070557e-01 1.17591900e+02 2.27701723e+00 8.44178041e+01 3.89593907e+00 -5.13005911e+00 6.96795071e+01 -4.4158 -1.3466 -0.0010 -0.0008 -0.0006 6.5058 27.5886 37.0658 52.8556 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 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 26.8857 37.0332 52.8347 89.2480 92.0616 104.9483 143.0096 185.2677 196.8476 213.0288 224.8975 259.7422 289.4281 312.9128 369.4701 480.7085 490.4966 576.5880 668.8239 822.6400 838.4703 845.7943 903.2903 911.9326 978.4503 995.2909 1042.9117 1066.9499 1088.4087 1098.4736 1106.0525 1121.9429 1150.0229 1166.6221 1175.0567 1252.4882 1261.6361 1304.3019 1340.1437 1377.5173 1388.4773 1399.6797 1440.0124 1457.4978 1459.1438 1469.9216 1476.3882 1484.5241 1493.8664 1607.0255 1650.0692 2864.7370 2878.2422 2926.1369 2941.3465 2961.3615 2994.3813 2999.9259 3001.5422 3058.1161 3099.8582 3105.1266 3114.5330 2.4560 7.2683 3.0070 2.9909 3.4092 3.1941 2.8328 2.9140 1.3471 2.9135 1.2610 3.0134 5.1563 9.3310 4.0484 3.7341 4.2932 3.4233 3.8040 3.4028 1.2132 3.3523 1.7716 3.5316 4.0112 3.0437 2.1810 4.1682 3.9309 1.3514 3.2948 1.3428 1.8527 1.4951 1.3399 1.3722 1.1537 1.2808 1.2955 1.2186 1.1940 1.4122 1.1629 1.0460 1.0510 1.0630 1.0524 1.0769 1.0812 11.5757 8.9536 1.0823 1.0833 1.0361 1.0533 1.0640 1.1030 1.0350 1.1031 1.1025 1.0992 1.0973 1.1015 0.0010 0.0059 0.0049 0.0140 0.0170 0.0207 0.0341 0.0589 0.0308 0.0779 0.0376 0.1198 0.2545 0.5383 0.3256 0.5084 0.6086 0.6705 1.0026 1.3568 0.5025 1.4129 0.8517 1.7304 2.2626 1.7764 1.3977 2.7957 2.7436 0.9608 2.3749 0.9959 1.4436 1.1989 1.0900 1.2683 1.0819 1.2838 1.3709 1.3624 1.3562 1.6300 1.4208 1.3092 1.3184 1.3532 1.3515 1.3983 1.4216 17.6134 14.3632 5.2331 5.2874 5.2267 5.3688 5.4974 5.8267 5.4878 5.8554 6.0747 6.2234 6.2337 6.2953 2.9711 1.9670 2.4584 9.7634 2.8661 6.1059 5.6434 5.6883 0.3113 2.1719 6.8345 5.0652 1.2590 2.1093 1.0178 0.1892 6.1881 2.3171 12.6692 30.2835 0.5307 15.9803 4.6043 8.9078 58.4920 26.8638 22.9142 152.9246 1.1507 1.2591 84.6596 1.1981 13.0087 11.2122 21.1988 1.0490 1.9526 14.9271 0.8690 2.4263 12.3068 6.6361 0.0914 11.7850 12.9155 13.6977 9.1230 1.5357 6.6083 122.4903 26.2955 29.5058 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