Gaussian 09 GINC-KIMIK2065 CBGUSER 000182621 EM64L-G09RevD.01 16-Oct-2017 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 150.06849999999997 0 1 AuxInfo=1/0/N:11,8,9,7,10,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s1;s5s6;s6;s6;s1s4;s10;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29418.inp" -scrdir="/scratch/" chk=000182621.chk nprocshared=4 mem=3GB #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 000182621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 6 10 5 5 10 7 7 8 9 12 13 14 15 16 17 18 19 11 20 21 22 1.4709 1.3795 1.2175 1.2147 1.2091 1.5059 1.5516 1.5214 1.5208 1.1129 1.1226 1.0967 1.0986 1.1025 1.1026 1.0989 1.0957 1.4861 1.1044 1.1022 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 1 1 1 7 7 8 5 5 5 6 6 12 6 6 6 14 14 15 6 6 6 17 17 18 1 1 4 10 10 10 20 20 21 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 3 7 7 7 8 9 8 9 9 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 122.1129 125.5854 116.9797 117.4268 108.6722 101.5363 109.4026 113.055 110.0087 113.718 113.084 109.0653 109.293 109.4452 109.1557 106.5906 112.0304 112.1602 111.2712 108.0308 106.2326 106.7853 111.9934 110.9638 112.1235 106.2844 107.8885 107.288 122.0833 108.6351 129.2803 110.3172 112.6162 111.0946 106.9963 107.2058 108.3781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 2 2 2 3 3 3 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 8 9 4 11 6 12 13 6 12 13 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 59.6041 179.0021 -60.5246 1.3719 -178.2445 82.415 -39.6027 -155.7741 -98.566 139.4163 23.2449 65.2475 -172.948 -56.6405 -46.669 75.1356 -168.557 -175.0007 -53.1961 63.1114 84.0333 -154.2752 -34.7259 -159.7357 -38.0443 81.505 -33.3543 88.3371 -152.1136 67.7796 -50.8141 -170.7674 -51.5274 -170.1211 69.9257 -179.494 61.9123 -58.0409 105.1759 -14.2904 -136.0791 -74.4042 166.1295 44.3408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3916 NPrTT= 19965 LenC2= 3770 LenP2D= 13316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.86D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00158 0.00240 0.00351 0.00431 0.01428 0.03602 0.04319 0.04546 0.04894 0.05013 0.05512 0.05593 0.05706 0.05774 0.05990 0.06926 0.07617 0.07696 0.07925 0.09081 0.12584 0.15555 0.15802 0.15884 0.15992 0.16008 0.16053 0.16061 0.16224 0.16623 0.16855 0.18132 0.22113 0.24164 0.25046 0.25237 0.25341 0.28127 0.30009 0.30897 0.31216 0.31464 0.32388 0.32624 0.33241 0.33420 0.33444 0.33571 0.33669 0.33787 0.33824 0.33978 0.34149 0.34292 0.41555 0.51006 0.65117 0.96542 1.00090 RFO step: Lambda=-8.81902983D-09. 1 2 0.00049862 0.00000026 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.85016 2.65408 2.43585 2.43340 2.36638 2.86329 2.94580 2.90409 2.91728 2.07945 2.07963 2.08381 2.08600 2.08291 2.08080 2.08554 2.08811 2.85285 2.08923 2.08168 2.07837 2.10872 2.17785 2.05635 2.04871 1.92227 1.79956 1.93001 1.96267 1.89626 1.95199 1.95320 1.86128 1.87295 1.90610 1.91994 1.95004 1.91143 1.92663 1.94418 1.89902 1.88875 1.89287 1.95044 1.90556 1.91765 1.89745 1.90653 1.88494 2.16349 1.91648 2.20296 1.89319 1.93928 1.91768 1.87935 1.90076 1.93239 0.97258 3.07050 -1.12353 0.08833 -3.03026 1.71137 -0.37200 -2.46399 -1.40614 2.79368 0.70168 1.03739 3.09417 -1.04293 -0.95903 1.09774 -3.03935 -3.12942 -1.07264 1.07345 1.11965 -3.07306 -0.96908 -3.09356 -1.00308 1.10089 -0.95427 1.13620 -3.04301 1.19080 -0.90889 -2.97308 -0.92082 -3.02051 1.19848 -3.09752 1.08597 -0.97822 1.37650 -0.68608 -2.83066 -1.74144 2.47917 0.33458 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00005 0.00008 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00010 -0.00024 -0.00021 -0.00022 -0.00020 -0.00018 -0.00018 0.00027 0.00024 0.00024 0.00028 0.00025 0.00025 0.00029 0.00026 0.00026 0.00021 0.00021 0.00020 0.00020 0.00021 0.00019 0.00020 0.00020 0.00019 0.00021 0.00020 0.00023 0.00020 0.00019 0.00021 0.00021 0.00020 0.00022 -0.00149 -0.00142 -0.00138 -0.00154 -0.00147 -0.00143 -0.00007 -0.00006 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00003 -0.00001 0.00008 0.00003 -0.00005 -0.00001 -0.00002 -0.00003 0.00012 -0.00005 -0.00001 -0.00002 0.00004 -0.00009 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00018 -0.00014 -0.00018 0.00019 0.00031 0.00001 -0.00001 0.00012 -0.00002 -0.00004 0.00009 0.00020 0.00020 0.00011 0.00012 0.00012 0.00003 0.00018 0.00018 0.00009 -0.00010 -0.00008 -0.00007 0.00000 0.00003 0.00004 -0.00005 -0.00002 -0.00001 -0.00031 -0.00028 -0.00033 -0.00037 -0.00034 -0.00038 -0.00032 -0.00030 -0.00034 0.00022 0.00022 0.00018 0.00034 0.00034 0.00030 -0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00005 -0.00002 0.00002 0.00000 0.00008 0.00002 -0.00004 -0.00002 -0.00001 -0.00004 0.00012 -0.00007 0.00001 -0.00003 0.00004 -0.00008 0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00006 0.00007 -0.00001 -0.00021 -0.00017 -0.00022 0.00015 0.00021 -0.00023 -0.00022 -0.00010 -0.00023 -0.00022 -0.00009 0.00047 0.00044 0.00035 0.00040 0.00037 0.00028 0.00046 0.00044 0.00034 0.00010 0.00013 0.00013 0.00020 0.00023 0.00024 0.00015 0.00018 0.00018 -0.00010 -0.00008 -0.00010 -0.00017 -0.00015 -0.00017 -0.00012 -0.00010 -0.00012 -0.00127 -0.00120 -0.00120 -0.00121 -0.00113 -0.00113 2.85011 2.65404 2.43582 2.43340 2.36638 2.86330 2.94584 2.90412 2.91728 2.07944 2.07966 2.08380 2.08599 2.08291 2.08080 2.08553 2.08811 2.85282 2.08924 2.08169 2.07836 2.10877 2.17782 2.05637 2.04871 1.92235 1.79958 1.92997 1.96266 1.89625 1.95195 1.95332 1.86121 1.87296 1.90608 1.91998 1.94995 1.91147 1.92666 1.94416 1.89900 1.88872 1.89287 1.95043 1.90557 1.91766 1.89744 1.90653 1.88495 2.16347 1.91647 2.20298 1.89316 1.93929 1.91768 1.87929 1.90083 1.93238 0.97237 3.07033 -1.12375 0.08848 -3.03004 1.71114 -0.37222 -2.46409 -1.40636 2.79346 0.70159 1.03786 3.09461 -1.04258 -0.95863 1.09812 -3.03907 -3.12895 -1.07220 1.07380 1.11976 -3.07293 -0.96895 -3.09335 -1.00285 1.10113 -0.95412 1.13638 -3.04283 1.19070 -0.90897 -2.97318 -0.92099 -3.02066 1.19831 -3.09764 1.08587 -0.97834 1.37523 -0.68727 -2.83186 -1.74264 2.47804 0.33345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.002240 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039891e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 6 10 5 5 10 7 7 8 9 12 13 14 15 16 17 18 19 11 20 21 22 1.5082 1.4045 1.289 1.2877 1.2522 1.5152 1.5588 1.5368 1.5438 1.1004 1.1005 1.1027 1.1039 1.1022 1.1011 1.1036 1.105 1.5097 1.1056 1.1016 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 2 2 3 1 1 1 7 7 8 5 5 5 6 6 12 6 6 6 14 14 15 6 6 6 17 17 18 1 1 4 10 10 10 20 20 21 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 3 7 7 7 8 9 8 9 9 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 11 11 20 21 22 21 22 22 120.8209 124.7815 117.8203 117.3823 110.1377 103.1073 110.5813 112.4529 108.6477 111.8407 111.91 106.6436 107.312 109.2117 110.0042 111.729 109.5172 110.3879 111.3932 108.8056 108.2176 108.4533 111.7521 109.1808 109.8732 108.7161 109.2362 107.9991 123.9586 109.8064 126.2203 108.4716 111.1123 109.8748 107.6791 108.9057 110.7178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 10 6 6 2 2 2 3 3 3 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 6 6 6 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 7 8 9 4 11 6 12 13 6 12 13 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 55.7246 175.9269 -64.3735 5.0607 -173.621 98.0545 -21.3138 -141.1762 -80.5657 160.066 40.2036 59.438 177.2827 -59.7553 -54.9485 62.8961 -174.1419 -179.3024 -61.4578 61.5042 64.1514 -176.0732 -55.5243 -177.2478 -57.4724 63.0764 -54.6759 65.0995 -174.3517 68.228 -52.0756 -170.3452 -52.759 -173.0626 68.6679 -177.475 62.2215 -56.0481 78.8677 -39.3094 -162.1851 -99.7769 142.046 -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 0 150.06849999999997 AuxInfo=1/0/N:11,8,9,7,10,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s1;s5s6;s6;s6;s1s4;s10;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.824177 0.000000 3.239143 2.163156 0.000000 2.266405 4.981662 3.755232 0.000000 3.011929 1.217523 1.214744 3.852139 0.000000 1.470860 3.149074 3.287479 2.812429 2.550973 0.000000 2.456024 2.326772 2.329958 2.947820 1.505943 1.551565 0.000000 2.318024 2.991447 3.841088 4.239604 2.951782 1.521425 2.563390 0.000000 2.441781 4.453058 4.607320 2.944686 3.872151 1.520757 2.516895 2.547303 0.000000 1.379481 4.689962 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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 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 N 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 1.13236 0.85928 0.94775 0.89369 1.09156 1.14082 1.20979 0.27529 0.33502 0.39450 1.13260 0.85893 0.98229 0.90858 0.96782 1.31651 1.06592 0.21394 0.40508 0.32950 1.13261 0.85892 0.98396 0.90332 1.25360 0.97237 1.12205 0.38726 0.19226 0.36710 1.13243 0.85925 0.96971 0.84289 1.19372 1.14794 1.07909 0.40836 0.39980 0.20164 1.15954 0.83064 0.91145 0.51562 0.98859 0.99638 0.99011 0.11451 0.09576 0.24648 1.17452 0.81395 0.75814 0.41542 0.79713 0.82468 0.87923 -0.01321 -0.03093 -0.00695 1.17431 0.81407 0.73632 0.67871 0.89467 0.86532 0.88288 0.15834 0.14253 0.13252 1.17418 0.81426 0.72443 0.71349 0.92349 0.93489 0.88256 0.19394 0.24092 0.15886 1.17417 0.81429 0.72299 0.70960 0.91858 0.89348 0.93001 0.20173 0.16291 0.22880 1.17459 0.81400 0.81699 0.18438 0.79573 0.78843 0.88631 0.07403 0.08127 0.05170 1.17413 0.81433 0.72574 0.71983 0.92242 0.92341 0.91699 0.19353 0.20394 0.18901 0.50378 0.24265 0.49381 0.21067 0.51255 0.25370 0.50898 0.24737 0.50651 0.24079 0.50574 0.22516 0.50906 0.25132 0.51174 0.25771 0.50086 0.24011 0.50465 0.23630 0.50406 0.25393 1.9177 2.9081 0.2510 3.4926 -70.5637 -64.3215 -64.9172 -5.3069 7.8472 -2.4191 -3.9629 2.2793 1.6836 -5.3069 7.8472 -2.4191 34.2890 -4.3492 2.3762 9.0616 -3.6085 5.4907 -11.2546 -3.7671 1.9393 -6.1075 -1206.8486 -696.1467 -329.9026 -1.9363 37.4043 4.7425 4.7801 -0.1877 5.3807 -304.2468 -254.4277 -167.7898 -5.8325 3.9754 10.3600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,8,9,7,10,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s1;s5s6;s6;s6;s1s4;s10;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001651 0.000000 2.991838 2.283283 0.000000 2.346376 5.038153 3.531834 0.000000 2.990826 1.288995 1.287699 3.779793 0.000000 1.508239 3.336902 3.176209 2.889958 2.547260 0.000000 2.514691 2.404225 2.397643 2.995566 1.515188 1.558850 0.000000 2.384897 3.270515 3.783918 4.346749 3.008406 1.536781 2.573245 0.000000 2.508976 4.638241 4.536438 3.068791 3.883417 1.543756 2.520343 2.551486 0.000000 1.404476 4.756905 3.177077 1.252234 3.541764 2.533372 3.041542 3.732812 3.116306 0.000000 2.385062 5.660587 3.784905 2.466023 4.498211 3.818524 4.368400 4.716281 4.498987 1.509661 0.000000 3.461072 2.466995 3.248774 3.909450 2.112288 2.183985 1.100396 2.835774 2.756250 4.075541 5.445185 0.000000 2.761212 3.200629 2.550495 2.296460 2.121146 2.194267 1.100492 3.517155 2.768626 2.744053 4.112347 1.821703 0.000000 2.637557 4.342284 4.658422 4.724934 4.034606 2.170243 3.521333 1.102704 2.749408 3.994846 4.816447 3.818016 4.344215 0.000000 3.374018 3.249554 4.344424 5.064638 3.313812 2.182239 2.806574 1.103863 2.846702 4.639869 5.740844 2.622827 3.834269 1.794224 0.000000 2.589729 2.808345 3.329813 4.696130 2.708559 2.193706 2.865658 1.102228 3.514184 3.922246 4.664074 3.256557 3.832690 1.786286 1.789881 0.000000 2.851103 5.078815 4.653881 2.473271 4.157809 2.203527 2.720843 3.516238 1.101112 2.938907 4.378630 3.037029 2.513206 3.781763 3.836707 4.369713 0.000000 2.684729 5.446447 5.239452 3.509466 4.702789 2.172709 3.479608 2.806462 1.103618 3.338211 4.502353 3.789940 3.742315 2.550825 3.241471 3.785741 1.791728 0.000000 3.459340 4.719931 5.099605 4.030166 4.213958 2.182641 2.826770 2.768491 1.104982 4.164332 5.569428 2.611966 3.226999 3.033665 2.615600 3.809263 1.798654 1.786785 0.000000 2.786893 5.300165 3.252347 3.039629 4.202155 4.156603 4.445005 4.923507 5.118287 2.135180 1.105576 5.543123 4.242731 5.172322 5.930843 4.635389 5.059734 5.260601 6.123713 0.000000 2.525142 6.073743 4.427672 3.273703 5.023267 4.020276 4.883018 4.635981 4.664564 2.165772 1.101576 5.915036 4.820560 4.501084 5.718898 4.572988 4.735613 4.430235 5.728672 1.781984 0.000000 3.314418 6.557290 4.570112 2.645603 5.337686 4.652244 5.107164 5.692024 5.101706 2.148868 1.099827 6.167152 4.650822 5.770346 6.684261 5.719690 4.773268 5.082975 6.190476 1.794402 1.811159 0.000000 1.4042083 0.9147366 0.7114516 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= 131 131 131 131 131 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 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= 3916 NPrTT= 19965 LenC2= 3768 LenP2D= 13277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.681847919901 -589.701607865013 -0.019759945113 -587.437286192804 2.264321672210 -589.830276994211 -2.392990801407 -589.928353451058 -0.098076456847 -589.877164621177 0.051188829881 -590.044721720936 -0.167557099759 -590.077370798392 -0.032649077455 -590.079549957658 -0.002179159266 -590.080083734199 -0.000533776541 -590.080096846467 -0.000013112268 -590.080178486149 -0.000081639683 -590.080172644891 0.000005841258 -590.080179093337 -0.000006448446 -590.080179270636 -0.000000177299 -590.080179355149 -0.000000084513 -590.080179378899 -0.000000023750 -590.080179381149 -0.000000002249 -590.080179381177 -0.000000000029 -590.080179381177 0.000000000000 -590.080179381 20 5.883794759475e+02 -2.751844830654e+03 8.887147332211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54487330e-01 1.14415300e+00 9.87434155e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000585429 -0.003169468 0.023278326 -0.086556624 0.032761980 0.037252186 0.038005702 -0.094022618 0.006153662 0.014576077 -0.005368901 -0.067321231 0.040521195 0.052485120 -0.039951017 -0.007040645 -0.002119027 -0.000346616 0.013238587 0.011065300 -0.028681006 -0.011835328 0.006729351 0.008599032 0.007718905 0.006862740 -0.011757859 -0.005974998 0.001828917 0.048725506 0.013449311 -0.012144721 0.012244309 -0.000873960 -0.003689202 0.008803992 -0.008698754 0.002165504 0.011615557 0.004559035 0.003435419 -0.000623988 -0.002157231 0.002011604 -0.002279210 -0.000107832 -0.002500189 -0.002308429 -0.002025002 -0.000919565 -0.000417354 0.000248956 0.000617224 0.005255204 -0.005990799 0.003230662 -0.000331230 -0.000532146 -0.000629030 -0.002246424 -0.002040927 0.001849953 -0.002770184 0.000931050 -0.000481051 -0.002893227 0.094022618 0.023561669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.103374633365 -590.103416462576 -0.000041829210 -590.103465988011 -0.000049525435 -590.103453571758 0.000012416253 -590.103465629239 -0.000012057481 -590.103466512160 -0.000000882921 -590.103466542072 -0.000000029912 -590.103466545704 -0.000000003632 -590.103466545836 -0.000000000132 -590.103466545861 -0.000000000025 -590.103466545871 -0.000000000010 -590.103466546 11 5.875279004073e+02 -2.733067929859e+03 8.799845195103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.813597 -18.809267 -18.808670 -18.769872 -14.212910 -10.041335 -10.006643 -9.968501 -9.910466 -9.910404 -9.906770 -1.116256 -1.014398 -0.962134 -0.941167 -0.784651 -0.718820 -0.684896 -0.650412 -0.585386 -0.567996 -0.504099 -0.485909 -0.466510 -0.458289 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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 N 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 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 N 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 1.13243 0.85924 0.95012 0.91373 1.08203 1.14049 1.18696 0.28510 0.33586 0.39069 1.13277 0.85882 0.99232 0.93051 0.89126 1.30898 1.08241 0.19605 0.43802 0.37119 1.13277 0.85882 0.99246 0.92967 1.20705 0.98969 1.08712 0.37055 0.25701 0.37157 1.13252 0.85917 0.97324 0.86572 1.17563 1.15439 1.05147 0.41595 0.41720 0.21947 1.15973 0.83055 0.90888 0.58801 0.95245 0.97541 0.96526 0.06770 0.13720 0.26989 1.17459 0.81395 0.75464 0.45047 0.78395 0.81883 0.86585 0.01080 -0.01025 0.01711 1.17434 0.81405 0.74231 0.65743 0.92123 0.82955 0.88735 0.17641 0.10457 0.12119 1.17421 0.81427 0.72510 0.70754 0.91107 0.92800 0.88589 0.17624 0.22700 0.15446 1.17421 0.81430 0.72347 0.70997 0.91748 0.88063 0.92521 0.18726 0.15600 0.21586 1.17472 0.81401 0.81837 0.22128 0.77245 0.77346 0.86814 0.08669 0.08858 0.04590 1.17416 0.81432 0.72675 0.72376 0.92043 0.91187 0.91666 0.19449 0.19100 0.18494 0.50805 0.23589 0.50108 0.19750 0.50845 0.25804 0.50782 0.27720 0.50785 0.24038 0.50617 0.22766 0.50708 0.25625 0.50826 0.27284 0.49964 0.23430 0.50425 0.25019 0.50479 0.25228 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 O O O O N C C C C C C H H H H H H H H H H H -0.276651 -0.202332 -0.196695 -0.264764 0.144902 0.320064 -0.428431 -0.703776 -0.704394 0.336400 -0.758373 0.256066 0.301418 0.233519 0.214981 0.251763 0.266178 0.236668 0.218905 0.266066 0.245558 0.242929 0.00000 5.88410995e-01 1.32659763e+00 1.08162766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4956 3.3719 0.2749 3.6989 -71.3589 -63.7687 -65.1665 -6.0274 7.4214 -1.8075 -4.5942 2.9960 1.5982 -6.0274 7.4214 -1.8075 25.7982 -0.0438 0.9572 4.6187 -0.1982 8.9456 -13.0278 -2.6433 0.7881 -5.8810 -1209.2667 -745.9433 -331.7191 -8.0974 23.0962 14.9418 13.5291 -3.1031 13.2148 -304.7856 -248.8821 -174.8309 -2.5439 5.9798 14.8339 0 -590.1034665 4.583E-9 1.119E-5 -3.415688,2.227452,1.188236,-4.4812241,5.5176533,-1.3438441 C01 [X(C6H11N1O4)] 0.588411 1.3265976 0.1081628 @ 0.000019235 0.000009973 -0.000031666 0.000022302 -0.000010618 0.000015002 0.000001454 -0.000011089 0.000010610 -0.000007868 -0.000000507 -0.000009040 -0.000037340 0.000015738 0.000002192 0.000015230 -0.000023676 0.000007217 -0.000005869 -0.000001004 0.000023414 0.000003666 0.000011102 0.000002048 -0.000005460 0.000005413 0.000000889 -0.000004583 0.000007148 0.000019661 0.000008755 0.000010808 -0.000018902 -0.000007637 -0.000008160 0.000006469 -0.000007882 -0.000005472 -0.000008176 0.000001731 0.000000714 0.000002067 0.000001760 -0.000000700 0.000010187 0.000010285 -0.000000751 0.000009718 -0.000008526 -0.000001933 -0.000004171 -0.000003170 0.000000905 -0.000008852 -0.000007316 -0.000003723 -0.000001501 0.000001022 0.000003193 -0.000004259 0.000009160 0.000000564 -0.000008173 0.000001051 0.000002075 -0.000014733 150.06849999999997 AuxInfo=1/0/N:11,8,9,7,10,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s1;s5s6;s6;s6;s1s4;s10;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182621 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:11,8,9,7,10,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s1;s5s6;s6;s6;s1s4;s10;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30344.inp" -scrdir="/scratch/" chk=000182621-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 000182621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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| 0.000276 0.000067 0.030712 0.007401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.406989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.4520409040 132 308 132 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 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 0 150.06849999999997 AuxInfo=1/0/N:11,8,9,7,10,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s1;s5s6;s6;s6;s1s4;s10;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001651 0.000000 2.991838 2.283283 0.000000 2.346376 5.038153 3.531834 0.000000 2.990826 1.288995 1.287699 3.779792 0.000000 1.508239 3.336902 3.176209 2.889958 2.547260 0.000000 2.514691 2.404225 2.397643 2.995566 1.515188 1.558850 0.000000 2.384897 3.270514 3.783917 4.346749 3.008405 1.536781 2.573245 0.000000 2.508976 4.638241 4.536438 3.068791 3.883416 1.543756 2.520343 2.551486 0.000000 1.404477 4.756905 3.177078 1.252235 3.541764 2.533372 3.041542 3.732812 3.116306 0.000000 2.385062 5.660587 3.784905 2.466023 4.498211 3.818525 4.368400 4.716281 4.498988 1.509661 0.000000 3.461072 2.466995 3.248774 3.909449 2.112287 2.183985 1.100396 2.835775 2.756250 4.075541 5.445185 0.000000 2.761212 3.200629 2.550495 2.296460 2.121146 2.194266 1.100491 3.517155 2.768625 2.744053 4.112346 1.821703 0.000000 2.637557 4.342284 4.658422 4.724934 4.034606 2.170243 3.521333 1.102705 2.749408 3.994846 4.816448 3.818016 4.344214 0.000000 3.374018 3.249554 4.344423 5.064637 3.313811 2.182238 2.806574 1.103863 2.846702 4.639869 5.740844 2.622827 3.834268 1.794224 0.000000 2.589728 2.808345 3.329814 4.696130 2.708559 2.193706 2.865659 1.102228 3.514184 3.922246 4.664074 3.256558 3.832690 1.786286 1.789880 0.000000 2.851103 5.078815 4.653881 2.473271 4.157809 2.203526 2.720843 3.516238 1.101112 2.938907 4.378630 3.037028 2.513205 3.781763 3.836706 4.369713 0.000000 2.684728 5.446447 5.239452 3.509466 4.702789 2.172709 3.479608 2.806462 1.103619 3.338211 4.502354 3.789940 3.742315 2.550825 3.241471 3.785740 1.791728 0.000000 3.459341 4.719932 5.099605 4.030166 4.213958 2.182641 2.826770 2.768492 1.104983 4.164333 5.569428 2.611966 3.226999 3.033666 2.615600 3.809264 1.798655 1.786786 0.000000 2.786893 5.300166 3.252348 3.039629 4.202155 4.156603 4.445005 4.923507 5.118286 2.135180 1.105575 5.543123 4.242731 5.172321 5.930842 4.635388 5.059733 5.260600 6.123714 0.000000 2.525143 6.073743 4.427673 3.273703 5.023268 4.020276 4.883018 4.635981 4.664564 2.165771 1.101576 5.915036 4.820560 4.501084 5.718897 4.572988 4.735613 4.430235 5.728672 1.781984 0.000000 3.314418 6.557290 4.570113 2.645603 5.337686 4.652244 5.107164 5.692024 5.101706 2.148868 1.099828 6.167152 4.650822 5.770346 6.684261 5.719690 4.773268 5.082975 6.190476 1.794402 1.811159 0.000000 C6H11NO4 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 0 150.06849999999997 AuxInfo=1/0/N:11,8,9,7,10,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:22OO1O1O1NCCCCC3CHHHHHHHHHHH/rB:;;;s2s3;s1;s5s6;s6;s6;s1s4;s10;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4042083 0.9147366 0.7114516 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= 3916 NPrTT= 19965 LenC2= 3768 LenP2D= 13277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.15D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.680299653884 -589.713311194144 -0.033011540260 -587.377220654096 2.336090540048 -589.745016823637 -2.367796169541 -589.493088072934 0.251928750703 -590.080654466959 -0.587566394025 -590.086171118509 -0.005516651551 -590.102351678716 -0.016180560207 -590.103316235057 -0.000964556340 -590.103388103061 -0.000071868004 -590.103410364397 -0.000022261336 -590.103413517667 -0.000003153270 -590.103416801329 -0.000003283662 -590.103419535181 -0.000002733852 -590.103495839444 -0.000076304263 -590.103495597475 0.000000241969 -590.103495782412 -0.000000184937 -590.103495916775 -0.000000134362 -590.103496033992 -0.000000117217 -590.103496036934 -0.000000002942 -590.103496037265 -0.000000000331 -590.103496037291 -0.000000000026 -590.103496037314 -0.000000000023 -590.103496037 23 5.875275882736e+02 -2.733067229283e+03 8.799841040681e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 8778 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= 5.55D-15 1.45D-09 XBig12= 2.00D+02 7.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 4.65D+02 7.52D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 6.45D-01 2.11D-01. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 2.57D-04 1.60D-03. 39 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 1.85D-08 1.81D-05. 3 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 2.76D-12 1.88D-07. 1 vectors produced by pass 6 Test12= 5.55D-15 1.45D-09 XBig12= 8.15D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.421 -9.573 85.686 -2.454 -2.956 73.738 202.944 -40.255 144.463 -14.418 -3.890 139.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.700S 2017-10-16T22:54:30.000+02:00 -18.81363 -18.80928 -18.80868 -18.76988 -14.21292 -10.04135 -10.00665 -9.96851 -9.91046 -9.91040 -9.90678 -1.11626 -1.01441 -0.96214 -0.94117 -0.78466 -0.71882 -0.68489 -0.65041 -0.58539 -0.56800 -0.50410 -0.48592 -0.46652 -0.45829 -0.43510 -0.43105 -0.42546 -0.40840 -0.40204 -0.38052 -0.37790 -0.36413 -0.35488 -0.34431 -0.33393 -0.33083 -0.30945 -0.27947 -0.26941 -0.25618 -0.24453 -0.23374 -0.13326 -0.05583 0.02611 0.04938 0.07410 0.08881 0.09642 0.10148 0.11319 0.12391 0.13910 0.14021 0.14310 0.15068 0.15911 0.16339 0.17363 0.17845 0.18208 0.20044 0.20367 0.23581 0.24393 0.24584 0.25978 0.26642 0.27336 0.29012 0.30136 0.31966 0.33281 0.35209 0.35907 0.37199 0.38569 0.39777 0.41880 0.45340 0.47604 0.49432 0.51213 0.52144 0.56658 0.57881 0.62394 0.62744 0.63645 0.66163 0.71172 0.73836 0.76505 0.77506 0.82023 0.83542 0.85006 0.89180 0.90502 0.91588 0.92352 0.94738 1.00190 1.05088 1.05676 1.07848 1.08751 1.11684 1.12883 1.14197 1.15585 1.18056 1.21953 1.24429 1.29692 1.33713 1.61048 1.64382 1.66244 1.78151 22.35423 22.44448 22.57630 22.60558 22.60962 22.62405 31.25524 41.44867 41.49519 41.52177 41.55426 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 O O O O N C C C C C C H H H H H H H H H H H -0.276598 -0.202319 -0.196679 -0.264733 0.144935 0.319974 -0.428510 -0.703729 -0.704350 0.336251 -0.758287 0.256091 0.301423 0.233532 0.214995 0.251780 0.266152 0.236657 0.218922 0.266047 0.245539 0.242907 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 N C C C C C C -0.276598 -0.202319 -0.196679 -0.264733 0.144935 0.319974 0.129004 -0.003423 0.017380 0.336251 -0.003794 0.00000 4.37879215e-01 1.37710812e+00 1.71156313e-01 9.94212179e+01 -9.57304359e+00 8.56855372e+01 -2.45399250e+00 -2.95618178e+00 7.37381880e+01 -5.0661 0.0005 0.0007 0.0008 7.1836 16.8249 41.9111 60.9900 62.4456 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 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 41.7512 60.9529 62.3154 90.9253 141.5244 167.0356 188.8867 195.6179 239.1686 274.3209 301.6945 318.7687 378.6451 431.0614 442.9120 477.9244 565.5452 582.4136 613.4118 687.9306 746.2615 829.1932 860.8042 895.7067 905.9404 943.3245 991.5416 999.1805 1020.0208 1042.4693 1122.7225 1179.9981 1195.2080 1215.7075 1242.4597 1273.5535 1319.5051 1380.5696 1381.8426 1404.4068 1420.7361 1442.2616 1451.0671 1452.5419 1455.1068 1468.1582 1473.5809 1493.8691 1646.4232 2997.5725 3004.4952 3006.0873 3054.4595 3092.7446 3099.4719 3106.1292 3111.6302 3118.9894 3138.6612 3142.6804 5.9811 4.3377 1.2698 3.8624 3.7384 4.1859 3.8640 1.1102 1.1005 3.7088 3.5810 3.0803 3.4438 3.1576 2.6863 2.4415 3.5244 4.7341 4.2400 7.4929 5.7059 3.3383 6.4742 3.2401 2.2530 1.5658 1.7439 1.7880 1.4321 1.6653 1.6265 2.1452 2.9418 3.6980 3.2845 2.7382 1.4920 1.2078 1.2304 1.2103 3.8717 1.1050 1.0719 1.0572 1.0665 1.0645 1.0517 1.0594 8.9741 1.0362 1.0360 1.0379 1.0567 1.0990 1.0947 1.0997 1.1007 1.1007 1.1088 1.1022 0.0061 0.0095 0.0029 0.0188 0.0441 0.0688 0.0812 0.0250 0.0371 0.1644 0.1920 0.1844 0.2909 0.3457 0.3105 0.3286 0.6642 0.9461 0.9400 2.0892 1.8722 1.3523 2.8265 1.5316 1.0894 0.8209 1.0101 1.0517 0.8779 1.0663 1.2080 1.7599 2.4760 3.2201 2.9873 2.6167 1.5306 1.3563 1.3843 1.4064 4.6044 1.3543 1.3298 1.3142 1.3305 1.3520 1.3456 1.3930 14.3325 5.4856 5.5098 5.5259 5.8085 6.1933 6.1961 6.2514 6.2789 6.3088 6.4358 6.4136 2.2004 1.2579 1.5237 5.9182 0.6712 3.2500 4.7636 0.4941 0.2896 3.6997 2.1504 2.7912 2.5708 2.9123 2.6664 3.7662 3.1131 17.9522 8.9258 3.4489 12.3855 2.6697 8.0237 45.3520 13.4796 6.8013 29.3466 41.2198 1.7758 12.1124 30.5137 210.9283 155.6902 143.0174 30.6290 19.0851 12.6217 23.6270 76.6538 24.1599 103.7018 28.2953 32.7746 26.1239 2.2435 12.5911 1.8266 32.7088 161.4304 13.5956 11.8548 0.8262 7.0781 12.0252 6.4213 24.9706 14.4574 8.3545 2.5305 8.7880 8 8 8 8 7 6 6 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