Gaussian 09 GINC-KIMIK2026 CBGUSER 000217083 EM64L-G09RevD.01 21-Nov-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 287.2552609999999 0 1 AuxInfo=1/0/N:14,15,16,13,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:6.3,7.3,8.2,9.2,10.1,13.4/rA:29SSSP4OOO1N2N2CC3C3CCCCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s8;s1;s2s8s10;s2s3s9;s3;s13;s5;s6;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3653.inp" -scrdir="/scratch/" chk=000217083.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217083 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 32 32 32 31 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 6 8 8 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 4 10 11 12 12 13 5 6 7 15 16 9 11 12 11 17 18 14 19 20 21 22 23 24 25 26 27 28 29 2.0849 1.844 1.7795 1.7595 1.723 1.8279 1.653 1.6449 1.4754 1.4481 1.4464 1.3462 1.3297 1.3334 1.4649 1.1179 1.117 1.5114 1.1083 1.1083 1.0994 1.0994 1.1007 1.0968 1.0987 1.1004 1.0972 1.0987 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 11 12 1 1 1 5 5 6 4 4 9 8 1 1 1 11 11 17 2 2 8 2 2 3 3 3 3 14 14 19 13 13 13 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 2 3 4 4 4 4 4 4 5 6 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 12 13 5 6 7 6 7 7 15 16 11 12 11 17 18 17 18 18 8 10 10 3 9 9 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 99.6537 87.6424 103.2709 96.4883 107.7463 115.2416 103.7198 119.3998 112.4567 114.6824 116.6962 114.7186 114.2776 107.641 105.7577 112.4949 111.5083 113.1558 106.0791 111.3009 122.2578 126.4391 122.5698 112.0595 125.3705 105.6312 110.0082 110.0063 112.3981 112.4119 106.4217 112.6355 112.625 110.4784 107.5162 106.6174 106.6025 110.4207 111.7965 102.4351 111.6628 110.2555 109.9017 112.3558 110.0667 102.2031 112.0159 110.1347 109.6207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 10 4 4 4 12 12 11 11 13 13 12 12 12 1 6 7 1 5 7 4 4 4 4 4 4 11 9 9 8 8 1 1 17 17 18 18 3 3 3 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 4 4 4 10 10 10 11 11 12 12 12 12 13 13 13 5 5 5 6 6 6 15 15 15 16 16 16 9 11 11 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 5 6 7 11 17 18 8 10 3 9 2 9 14 19 20 15 15 15 16 16 16 24 25 26 27 28 29 12 2 10 2 3 2 8 2 8 2 8 21 22 23 21 22 23 21 22 23 -138.1212 115.1988 -11.263 -98.4056 142.2877 26.9261 0.2739 179.7585 179.9864 -0.1286 179.3471 -0.5223 -179.9071 -58.3754 58.5457 164.8816 -85.0255 41.053 51.9806 -49.5718 -179.9395 72.1517 -52.8158 -170.4358 48.8384 -76.7357 166.8565 0.2724 -0.3645 -179.8227 -0.045 179.8362 97.5729 -83.0241 -146.8567 32.5463 -27.3635 152.0396 -60.9013 60.9064 179.9896 179.1253 -59.067 60.0163 59.0774 -179.1149 -60.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 174 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 29 29 29 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= 9591 NPrTT= 45521 LenC2= 7758 LenP2D= 22711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00197 0.00252 0.00331 0.00390 0.00613 0.00739 0.00853 0.01195 0.01473 0.01841 0.02224 0.03902 0.04926 0.05257 0.05298 0.05544 0.05879 0.06931 0.07150 0.10082 0.10253 0.10518 0.10756 0.10834 0.11470 0.11513 0.12515 0.12970 0.13533 0.13915 0.14591 0.15163 0.15583 0.15941 0.15984 0.16008 0.16050 0.16153 0.16512 0.16796 0.18318 0.19351 0.21299 0.21689 0.23070 0.23325 0.23860 0.24225 0.24988 0.25101 0.25599 0.25897 0.27187 0.27872 0.28743 0.30945 0.31603 0.32218 0.32339 0.32788 0.32823 0.33398 0.33635 0.33657 0.33762 0.33792 0.33833 0.33875 0.34022 0.34084 0.35961 0.37115 0.38298 0.39396 0.41217 0.42570 0.51408 0.54411 0.55573 0.64904 RFO step: Lambda=-2.80726017D-08. 1 2 3 0.00183932 0.00000126 0.00000000 0.00000081 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4.38682 3.64169 3.48002 3.45816 3.38124 3.61591 3.27117 3.23875 3.00259 2.80038 2.80239 2.65661 2.51719 2.52948 2.81144 2.07954 2.08597 2.89547 2.07995 2.07987 2.08682 2.08670 2.08889 2.08543 2.08951 2.07813 2.08434 2.08931 2.07767 1.66564 1.47122 1.73343 1.78775 1.90645 1.96217 1.73385 2.07236 1.97885 2.06799 2.09075 1.98966 1.96662 1.97141 1.82012 1.84991 1.91269 1.97290 1.93031 1.99100 2.13645 2.15571 2.10116 2.00625 2.17578 1.88790 1.86210 1.86222 1.97306 1.97320 1.89877 1.95083 1.95101 1.90377 1.89330 1.88132 1.88107 1.92917 1.93274 1.82450 1.92659 1.92672 1.92193 1.92793 1.92694 1.81891 1.93266 1.93127 1.92327 -2.57866 1.87801 -0.33456 -1.72909 2.47858 0.44031 0.00471 -3.12885 3.13659 -0.00648 3.13472 -0.00524 3.13144 -1.02405 1.00350 1.30926 -3.01540 -0.86360 0.82516 -1.03822 3.02821 1.09108 -1.04962 -3.11893 1.10098 -1.04260 -3.10746 -0.00298 -0.00216 3.13129 0.00685 -3.13630 1.39120 -1.74159 -2.87098 0.27941 -0.70925 2.44114 -1.06352 1.06256 3.14102 -3.12147 -0.99539 1.08306 0.99467 3.12075 -1.08398 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00013 -0.00006 0.00001 0.00006 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00004 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00017 0.00018 -0.00017 -0.00012 0.00005 -0.00006 0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00013 0.00008 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00041 -0.00041 -0.00034 0.00058 0.00057 0.00060 0.00010 -0.00004 -0.00015 -0.00013 -0.00022 -0.00024 0.00029 0.00027 0.00030 -0.00008 0.00011 -0.00003 0.00076 0.00058 0.00063 -0.00056 -0.00055 -0.00053 -0.00005 -0.00004 -0.00001 -0.00005 -0.00005 0.00009 0.00013 0.00015 -0.00034 -0.00048 -0.00037 -0.00051 -0.00037 -0.00052 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00014 -0.00008 0.00003 0.00002 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00003 0.00002 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00009 0.00000 0.00005 -0.00004 0.00006 0.00001 -0.00009 -0.00001 0.00002 0.00013 -0.00012 0.00000 -0.00004 -0.00004 0.00007 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00000 -0.00005 -0.00004 -0.00004 0.00006 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00016 0.00013 0.00012 0.00076 0.00081 0.00079 0.00004 0.00007 0.00026 0.00009 -0.00005 0.00013 -0.00019 -0.00018 -0.00018 0.00079 0.00071 0.00080 0.00048 0.00047 0.00045 -0.00077 -0.00076 -0.00081 -0.00039 -0.00042 -0.00040 0.00022 -0.00015 -0.00019 -0.00019 -0.00036 -0.00004 -0.00001 -0.00014 -0.00010 -0.00011 -0.00007 -0.00005 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00002 -0.00002 -0.00002 -0.00027 -0.00013 0.00003 0.00008 0.00000 -0.00009 0.00006 -0.00003 0.00000 0.00007 0.00007 0.00010 -0.00004 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00003 0.00018 0.00009 -0.00017 -0.00007 0.00001 0.00000 0.00004 -0.00005 -0.00004 0.00001 0.00017 -0.00018 0.00001 -0.00001 -0.00005 0.00005 0.00005 -0.00009 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00000 0.00004 0.00003 -0.00004 -0.00025 -0.00028 -0.00022 0.00134 0.00138 0.00140 0.00013 0.00003 0.00011 -0.00004 -0.00027 -0.00011 0.00010 0.00009 0.00012 0.00071 0.00083 0.00078 0.00124 0.00105 0.00109 -0.00133 -0.00131 -0.00134 -0.00044 -0.00046 -0.00041 0.00017 -0.00020 -0.00010 -0.00006 -0.00021 -0.00038 -0.00049 -0.00051 -0.00062 -0.00048 -0.00059 -0.00013 -0.00013 -0.00012 -0.00016 -0.00016 -0.00015 -0.00010 -0.00009 -0.00009 4.38655 3.64156 3.48005 3.45824 3.38124 3.61582 3.27123 3.23872 3.00259 2.80044 2.80246 2.65671 2.51715 2.52944 2.81145 2.07954 2.08594 2.89550 2.07995 2.07987 2.08682 2.08670 2.08889 2.08544 2.08950 2.07812 2.08433 2.08932 2.07767 1.66567 1.47120 1.73346 1.78793 1.90654 1.96200 1.73378 2.07237 1.97885 2.06803 2.09070 1.98962 1.96663 1.97158 1.81995 1.84992 1.91268 1.97285 1.93036 1.99104 2.13636 2.15576 2.10113 2.00626 2.17579 1.88792 1.86213 1.86225 1.97302 1.97316 1.89877 1.95083 1.95100 1.90378 1.89330 1.88131 1.88107 1.92919 1.93270 1.82445 1.92659 1.92672 1.92199 1.92792 1.92692 1.81891 1.93270 1.93130 1.92323 -2.57891 1.87773 -0.33478 -1.72775 2.47996 0.44171 0.00484 -3.12882 3.13669 -0.00652 3.13445 -0.00535 3.13154 -1.02396 1.00362 1.30997 -3.01457 -0.86282 0.82641 -1.03717 3.02929 1.08975 -1.05093 -3.12027 1.10054 -1.04306 -3.10786 -0.00282 -0.00236 3.13119 0.00679 -3.13651 1.39082 -1.74208 -2.87149 0.27880 -0.70973 2.44055 -1.06364 1.06244 3.14089 -3.12162 -0.99554 1.08291 0.99458 3.12066 -1.08407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.006919 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.091225e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 6 8 8 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 4 10 11 12 12 13 5 6 7 15 16 9 11 12 11 17 18 14 19 20 21 22 23 24 25 26 27 28 29 2.3214 1.9271 1.8415 1.83 1.7893 1.9135 1.731 1.7139 1.5889 1.4819 1.483 1.4058 1.332 1.3385 1.4877 1.1004 1.1038 1.5322 1.1007 1.1006 1.1043 1.1042 1.1054 1.1036 1.1057 1.0997 1.103 1.1056 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 11 12 1 1 1 5 5 6 4 4 9 8 1 1 1 11 11 17 2 2 8 2 2 3 3 3 3 14 14 19 13 13 13 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 2 3 4 4 4 4 4 4 5 6 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 12 13 5 6 7 6 7 7 15 16 11 12 11 17 18 17 18 18 8 10 10 3 9 9 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 95.4343 84.2949 99.3181 102.4307 109.2315 112.424 99.342 118.7375 113.3798 118.487 119.7913 113.9991 112.6791 112.9536 104.2854 105.9921 109.5893 113.0386 110.5984 114.0757 122.4093 123.5133 120.3874 114.9497 124.6628 108.1685 106.6903 106.6973 113.0478 113.056 108.7913 111.7744 111.7844 109.0781 108.478 107.7917 107.7773 110.5332 110.738 104.5359 110.3855 110.3928 110.1183 110.4623 110.4054 104.2159 110.7334 110.6535 110.1951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 10 4 4 4 12 12 11 11 13 13 12 12 12 1 6 7 1 5 7 4 4 4 4 4 4 11 9 9 8 8 1 1 17 17 18 18 3 3 3 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 4 4 4 10 10 10 11 11 12 12 12 12 13 13 13 5 5 5 6 6 6 15 15 15 16 16 16 9 11 11 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 6 7 11 17 18 8 10 3 9 2 9 14 19 20 15 15 15 16 16 16 24 25 26 27 28 29 12 2 10 2 3 2 8 2 8 2 8 21 22 23 21 22 23 21 22 -147.7464 107.6018 -19.1689 -99.0694 142.0123 25.2281 0.2697 -179.2699 179.7132 -0.3716 179.6064 -0.3002 179.4182 -58.6735 57.4962 75.0153 -172.7694 -49.4809 47.2785 -59.4858 173.5034 62.5141 -60.1388 -178.7017 63.0814 -59.7363 -178.0441 -0.171 -0.124 179.4098 0.3923 -179.6966 79.7099 -99.786 -164.4951 16.009 -40.6371 139.867 -60.9349 60.8804 179.9669 -178.8469 -57.0316 62.0549 56.9906 178.8059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.2552609999999 AuxInfo=1/0/N:14,15,16,13,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(11,12)/CRV:6.3,7.3,8.2,9.2,10.1,13.4/rA:29SSSP4OOO1N2N2CC3C3CCCCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s8;s1;s2s8s10;s2s3s9;s3;s13;s5;s6;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.858998 0.000000 6.416051 3.054308 0.000000 2.084854 4.056127 6.814271 0.000000 2.803194 5.673676 8.398397 1.653004 0.000000 3.023727 4.191389 6.437152 1.644909 2.593823 0.000000 3.024402 3.747284 6.682111 1.475432 2.702560 2.595523 0.000000 3.419348 2.579530 3.904819 4.832370 6.095703 5.202360 5.079922 0.000000 4.524006 2.576103 2.721514 5.663619 7.053287 5.724008 5.832533 1.346239 0.000000 1.844033 2.845261 5.575860 3.006074 4.136358 4.070383 3.076884 2.495610 3.660539 0.000000 2.680257 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74109 1.22728 0.97828 1.00745 1.08323 0.85479 1.80203 1.79855 1.79605 0.20980 0.21031 0.21099 0.75231 0.70864 0.67172 0.67458 0.58680 0.59515 0.74108 1.22728 0.97849 1.00642 1.09770 0.85781 1.79389 1.80167 1.80056 0.21072 0.20958 0.20941 0.65174 0.74983 0.74057 0.33699 0.64069 0.58274 0.74103 1.22736 0.97758 1.00728 1.08837 0.81396 1.79123 1.80453 1.80142 0.21136 0.20959 0.20994 0.61755 0.78305 0.74517 0.28050 0.71025 0.62607 0.74224 1.22732 0.95331 1.02724 1.02034 0.33247 1.83064 1.83100 1.83500 0.16498 0.16436 0.16323 0.57843 0.58989 0.62376 0.34087 0.31781 0.21480 1.13235 0.85940 0.93370 0.94267 0.99342 1.29475 1.15528 0.22471 0.50466 0.44569 1.13233 0.85943 0.93201 0.94604 1.29111 1.07789 1.07859 0.50236 0.31321 0.32480 1.13254 0.85915 0.95573 1.00412 1.17592 1.18279 1.03723 0.47288 0.46182 0.31590 1.15991 0.83011 0.90405 0.76500 0.85861 0.96125 1.05837 -0.00368 0.24278 0.25030 1.15986 0.83018 0.89598 0.76363 1.00506 0.89045 0.99649 0.14027 0.14806 0.17790 1.17422 0.81420 0.70841 0.88894 0.84884 0.90192 0.93923 0.09892 0.21587 0.24730 1.17449 0.81394 0.78020 0.43236 0.91817 0.84111 0.81446 -0.10850 0.19936 0.16182 1.17444 0.81402 0.78992 0.59958 0.88917 0.87101 0.85751 0.15492 0.20467 0.17854 1.17428 0.81424 0.72598 0.74709 0.83254 0.95345 0.88134 0.08891 0.22053 0.15927 1.17418 0.81437 0.72194 0.68654 0.88435 0.91578 0.93150 0.14874 0.17919 0.21971 1.17432 0.81437 0.74913 0.67159 0.79999 0.95549 0.89259 0.11958 0.17256 0.15147 1.17432 0.81435 0.74901 0.67405 0.98556 0.93485 0.73070 0.18744 0.18815 0.06555 0.49452 0.18447 0.49095 0.17661 0.50499 0.20978 0.50503 0.20998 0.51027 0.25481 0.51022 0.25440 0.50935 0.25575 0.51553 0.25103 0.51112 0.23414 0.51169 0.24200 0.51249 0.24149 0.51186 0.23852 0.51161 0.24211 -0.5866 2.1972 -0.6861 2.3754 -90.9192 -120.1302 -134.5071 -1.2372 2.4199 -9.2434 24.2663 -4.9447 -19.3216 -1.2372 2.4199 -9.2434 21.4389 43.3524 -34.4803 -18.8152 72.7656 -4.5909 7.7532 29.1687 -9.6107 1.3014 -6695.7152 -1007.0090 -735.6205 -77.0981 -291.5579 -11.3692 -59.5778 -86.7532 -40.9677 -1543.9740 -1553.1855 -303.7994 -56.8870 -10.7920 -13.4901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.2552609999999 AuxInfo=1/0/N:14,13,10,11,12,8,9,1,3,2;15,16,7,5,6,4/E:;(1,2)(4,5)/CRV:4.3,5.3,6.2,7.2,8.1;3.1/rA:29S1SSPOOO1N2N2CC3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s1;s2s8s10;s2s3s9;s3;s13;s5;s6;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.871607 0.000000 6.599668 3.140533 0.000000 2.321408 4.036690 7.045864 0.000000 3.180470 5.732854 8.672811 1.731028 0.000000 3.308667 3.939315 6.537060 1.713873 2.626213 0.000000 3.275295 3.936129 7.036990 1.588904 2.857600 2.761019 0.000000 3.728457 2.677126 4.008246 5.198882 6.653786 5.634818 5.316811 0.000000 4.839813 2.684591 2.778042 6.056201 7.597670 6.152307 6.152705 1.405820 0.000000 1.927099 2.922587 5.682993 3.154359 4.505291 4.194278 3.191683 2.485172 3.714966 0.000000 2.857152 1.841547 4.231947 3.956361 5.498678 4.468942 3.996978 1.332040 2.296501 1.487748 0.000000 4.975020 1.829980 1.789276 5.690488 7.321427 5.517860 5.709076 2.284537 1.338541 3.937518 2.463759 0.000000 7.556434 4.600851 1.913459 8.451783 10.032687 8.085614 8.522338 4.370886 2.966751 6.583608 5.102930 2.823391 0.000000 8.977794 5.857373 2.799530 9.731490 11.311017 9.199137 9.789410 5.897898 4.492323 8.057662 6.570732 4.191078 1.532214 0.000000 3.733345 6.670796 9.719318 2.763959 1.481896 4.037771 3.395716 7.251445 8.359027 4.894308 6.143895 8.237444 10.990677 12.341958 0.000000 3.601559 4.661510 6.852582 2.768049 3.131051 1.482962 4.123948 6.024006 6.466893 4.899217 5.063699 5.926610 8.246597 9.307977 4.580842 0.000000 2.443613 3.832099 6.309419 4.026363 5.153931 5.199887 4.041239 2.610373 3.991567 1.100443 2.126542 4.523940 6.949772 8.465979 5.289002 5.810165 0.000000 2.470690 3.082411 6.060290 2.835069 4.243125 4.051385 2.371183 3.322714 4.418101 1.103847 2.171926 4.413569 7.152765 8.576816 4.542776 5.043327 1.812227 0.000000 7.614791 4.709069 2.466275 8.597291 10.212529 8.437552 8.527388 4.129458 2.802275 6.416093 4.974993 2.939424 1.100663 2.208988 11.053444 8.728385 6.655976 6.955169 0.000000 7.170519 4.703832 2.466346 8.284433 9.773606 7.922655 8.541940 4.106826 2.780899 6.394520 4.957946 2.928455 1.100622 2.209057 10.730158 7.916663 6.705179 7.103432 1.789768 0.000000 9.109567 6.057651 2.998246 9.766457 11.286040 9.054992 9.944664 6.349684 4.967328 8.392079 6.918439 4.517496 2.196012 1.104296 12.408437 9.036956 8.888899 8.923154 3.127988 2.564433 0.000000 9.463570 6.061455 2.997854 10.033292 11.668449 9.509029 9.931860 6.364362 4.979342 8.408438 6.930569 4.524453 2.196089 1.104233 12.689182 9.756528 8.851752 8.805261 2.564696 3.128050 1.792137 0.000000 9.647460 6.735561 3.794229 10.578690 12.136393 10.113115 10.667550 6.412871 5.034454 8.714286 7.242764 4.982604 2.162584 1.105394 13.124039 10.166952 9.013197 9.302159 2.555080 2.555512 1.785312 1.785099 0.000000 4.313482 6.802864 9.919529 3.031884 2.135668 4.386399 3.123395 7.542733 8.642204 5.098988 6.368599 8.458111 11.263665 12.605518 1.103563 5.204691 5.503746 4.520677 11.265852 11.103183 12.721977 12.864135 13.418345 0.000000 3.242843 6.567356 9.585203 3.017007 2.139871 4.469787 3.663289 6.736709 7.943578 4.396149 5.746937 7.995289 10.702364 12.112887 1.105721 4.928823 4.593712 4.189415 10.700315 10.387382 12.240837 12.507662 12.827316 1.813993 0.000000 4.575011 7.632552 10.626669 3.655260 2.055089 4.662602 4.406069 8.208349 9.302964 5.910460 7.133986 9.180081 11.897491 13.229757 1.099698 4.973891 6.275307 5.622125 12.008512 11.589969 13.242049 13.610136 14.010201 1.809129 1.807882 0.000000 3.943281 5.656475 7.937950 3.047508 2.759129 2.135276 4.506588 6.839427 7.401921 5.488058 5.873399 6.950518 9.289158 10.370426 4.141149 1.102987 6.307576 5.598148 9.753755 8.912889 10.092117 10.842583 11.206576 4.876405 4.578236 4.309151 0.000000 3.064410 4.308890 6.358792 3.021715 3.567740 2.136558 4.423999 5.273377 5.723527 4.417992 4.474359 5.340657 7.572094 8.689819 4.894557 1.105617 5.248228 4.795662 8.048472 7.136315 8.446111 9.230472 9.479116 5.608926 4.999970 5.354733 1.817253 0.000000 4.581264 4.908984 6.723216 3.646934 4.081051 2.051532 4.807614 6.547738 6.777124 5.693583 5.636099 6.073516 8.191586 9.106597 5.556719 1.099458 6.659747 5.815653 8.780664 7.908295 8.726452 9.524845 10.005732 6.104448 5.983399 5.905932 1.811314 1.808445 0.000000 0.8401651 0.1405102 0.1317710 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 45521 LenC2= 7644 LenP2D= 22220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.35D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2143.44324233698 -2143.00309001650 0.440152320473 -2143.71989747042 -0.716807453914 -2143.81850154696 -0.098604076541 -2143.94482912522 -0.126327578267 -2143.95317622464 -0.008347099419 -2143.95478523487 -0.001609010228 -2143.95533947380 -0.000554238929 -2143.95536938830 -0.000029914496 -2143.95537537039 -0.000005982094 -2143.95543497575 -0.000059605359 -2143.95543368105 0.000001294703 -2143.95543542431 -0.000001743269 -2143.95543551979 -0.000000095471 -2143.95543555873 -0.000000038945 -2143.95543555982 -0.000000001089 -2143.95543556020 -0.000000000382 -2143.95543556028 -0.000000000080 -2143.95543556019 0.000000000087 -2143.95543556 19 2.138740632134e+03 -8.436207998798e+03 2.471635389812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30805772e-01 8.64452228e-01 -2.69925896e-01 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 16 16 16 15 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004452211 -0.024612084 -0.053383020 -0.019244843 0.018487631 0.040010325 0.003202113 0.020382183 0.027954784 -0.000624952 0.013498836 -0.061408194 -0.023497251 -0.004567545 -0.013525370 0.008254863 0.029143276 0.007563586 0.013122635 -0.034529957 0.121641750 -0.024347706 -0.023056069 -0.015432311 0.034878157 0.007153243 -0.013538243 0.000438806 -0.027153552 0.011120550 0.016874120 -0.007390761 0.000729738 -0.008821448 -0.012660193 -0.013874169 0.007028933 -0.012937669 -0.023611844 0.015193903 0.006373008 -0.000079428 -0.025363954 -0.000081501 -0.005098133 0.007308554 0.024812529 -0.006069063 0.002081260 0.010666520 0.000164638 0.000394998 0.007666462 -0.008743678 -0.001774578 0.003407636 0.002411562 -0.000434175 0.000319701 0.004495604 -0.002410861 0.003313246 -0.000026199 -0.000168249 -0.001998427 0.003504281 0.001325574 -0.001369325 -0.002876868 -0.001504540 0.005188491 0.003873903 0.000893192 -0.000168677 0.003575295 -0.004071351 0.002964250 0.004699861 -0.002989105 -0.002094832 -0.002737469 0.000572558 -0.001935675 -0.004552078 -0.000768865 0.001179254 -0.006789808 0.121641750 0.020411172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2144.00911447963 -2144.00914029349 -0.000025813861 -2144.00913788518 0.000002408309 -2144.00914064561 -0.000002760429 -2144.00934502519 -0.000204379578 -2144.00934524210 -0.000000216915 -2144.00934500517 0.000000236935 -2144.00934541987 -0.000000414704 -2144.00934545926 -0.000000039387 -2144.00934546013 -0.000000000869 -2144.00934546017 -0.000000000039 -2144.00934546027 -0.000000000103 -2144.00934546021 0.000000000059 -2144.00934546 13 2.136975423693e+03 -8.316650456422e+03 2.413142826779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139256 -88.117860 -88.114953 -76.514041 -18.812273 -18.811761 -18.769671 -14.049082 -14.042986 -9.997774 -9.985722 -9.964542 -9.962380 -9.961738 -9.943002 -9.907770 -7.740119 -7.718951 -7.714763 -6.484732 -5.761462 -5.758005 -5.751674 -5.742457 -5.737707 -5.736567 -5.734179 -5.728485 -5.723983 -4.701175 -4.701081 -4.700036 -0.984899 -0.960850 -0.946283 -0.900683 -0.798142 -0.766152 -0.732724 -0.719882 -0.673442 -0.668323 -0.643470 -0.628055 -0.569472 -0.550118 -0.535290 -0.502680 -0.471882 -0.448446 -0.442513 -0.427665 -0.423624 -0.421303 -0.413439 -0.405245 -0.402895 -0.401554 -0.395387 -0.381068 -0.365512 -0.358914 -0.345962 -0.339935 -0.330010 -0.320476 -0.306757 -0.305750 -0.284968 -0.273666 -0.266826 -0.265226 -0.264264 -0.260570 -0.257462 -0.234899 -0.230641 -0.212271 -0.109683 -0.091260 -0.042062 -0.039223 -0.024070 -0.019320 -0.011762 -0.005363 -0.001411 0.041112 0.065730 0.075279 0.075672 0.095428 0.105445 0.109159 0.116080 0.127417 0.136087 0.154111 0.154946 0.159134 0.161747 0.166788 0.169858 0.171056 0.177003 0.181154 0.191540 0.206314 0.226492 0.227345 0.238178 0.242515 0.256561 0.261706 0.269090 0.271871 0.279001 0.289408 0.292987 0.300579 0.309587 0.327240 0.340689 0.354915 0.361670 0.375050 0.385774 0.401954 0.414882 0.434914 0.460614 0.471094 0.491706 0.493824 0.504572 0.516010 0.532611 0.541798 0.563002 0.564192 0.578645 0.587766 0.590191 0.596583 0.607378 0.624238 0.636728 0.651704 0.676744 0.691818 0.710388 0.718958 0.742685 0.755054 0.765348 0.791193 0.794117 0.833375 0.844407 0.853106 0.875482 0.887664 0.901421 0.902816 0.929006 0.945212 0.977363 0.980669 1.005490 1.020178 1.049918 1.057162 1.068358 1.072707 1.084523 1.088038 1.097397 1.116155 1.142345 1.225110 1.259964 1.290204 1.454666 1.473235 1.481396 1.614898 4.614256 4.652465 4.716728 5.067628 5.084373 5.103810 5.117436 5.125066 5.131171 5.171635 5.190959 5.233352 6.193310 7.317242 7.402193 7.458977 22.381613 22.408680 22.473966 22.482505 22.508090 22.605264 22.613899 31.423679 31.516651 41.410576 41.442475 41.484526 166.547930 191.547885 191.649941 191.723059 121.095896 121.096018 121.096254 106.132851 29.118204 29.117974 29.119080 22.046865 22.047207 15.954466 15.954482 15.959425 15.956335 15.959115 15.957835 15.957124 18.392959 18.392656 18.394217 15.607138 17.456080 17.460184 17.471104 17.452102 17.455241 17.461409 17.460816 17.472864 17.474559 14.670713 14.674300 14.675887 2.524465 1.927911 2.688115 2.831323 1.938699 1.979556 1.883474 2.079031 1.837176 1.929635 1.686739 2.074974 1.514866 1.985752 2.169273 1.661638 1.778531 1.558579 1.403588 1.508219 0.961329 1.268382 1.220942 1.411894 1.477686 1.520768 1.600968 1.701691 1.621639 1.450765 1.645930 1.715210 1.181839 2.107618 2.098776 1.785742 1.577460 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24.4539 -4.7409 -20.9956 7.7750 -7068.2835 -1144.8460 -647.5142 225.1423 -35.6500 24.4018 -88.2585 59.5330 -40.4829 -1717.3023 -1635.8196 -298.9321 -69.8705 51.5004 -2.5040 0 -2144.0093455 6.351E-9 1.463E-5 19.3448223,-6.1850533,-13.159769,6.4902883,4.8909326,-6.9968293 C01 [X(C7H13N2O3P1S3)] -0.1086298 0.3225873 -0.9436991 @ 0.000003009 -0.000002554 0.000053783 -0.000007327 0.000005498 0.000023094 0.000002751 -0.000023601 -0.000009965 0.000017822 0.000006863 -0.000014879 0.000000958 0.000011145 -0.000010852 0.000007690 -0.000018380 0.000019717 0.000005023 -0.000010009 -0.000010494 -0.000039417 -0.000040330 0.000011686 0.000025279 0.000043857 0.000012598 -0.000016003 0.000013648 -0.000006008 0.000007981 -0.000000192 -0.000016222 0.000012055 -0.000017238 -0.000026039 -0.000021462 0.000004554 0.000010464 -0.000006281 -0.000012356 0.000002625 -0.000020698 0.000003229 -0.000014498 -0.000017951 0.000009582 -0.000006596 -0.000004166 0.000008974 -0.000027880 0.000005220 -0.000001403 -0.000022636 0.000001989 -0.000005427 -0.000006684 0.000001759 -0.000001802 0.000000867 0.000002573 -0.000003901 0.000000907 0.000005722 -0.000008874 0.000006897 0.000007299 -0.000006058 -0.000000098 -0.000001870 -0.000000765 0.000003301 0.000009604 0.000010768 0.000000088 -0.000000226 0.000011552 0.000006850 0.000002670 0.000011642 0.000013401 0.000009783 0.000006330 0.000004521 0.000006213 0.000005247 0.000002053 287.2552609999999 AuxInfo=1/0/N:14,13,10,11,12,8,9,1,3,2;15,16,7,5,6,4/E:;(1,2)(4,5)/CRV:4.3,5.3,6.2,7.2,8.1;3.1/rA:29S1SSPOOO1N2N2CC3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s1;s2s8s10;s2s3s9;s3;s13;s5;s6;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000217083 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H13N2O3PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.2552609999999 0 1 AuxInfo=1/0/N:14,13,10,11,12,8,9,1,3,2;15,16,7,5,6,4/E:;(1,2)(4,5)/CRV:4.3,5.3,6.2,7.2,8.1;3.1/rA:29S1SSPOOO1N2N2CC3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s1;s2s8s10;s2s3s9;s3;s13;s5;s6;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19918.inp" -scrdir="/scratch/" chk=000217083-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217083 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 32 32 32 31 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000036 0.079079 0.031838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.5229078864 218 484 218 78 78 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.2552609999999 AuxInfo=1/0/N:14,13,10,11,12,8,9,1,3,2;15,16,7,5,6,4/E:;(1,2)(4,5)/CRV:4.3,5.3,6.2,7.2,8.1;3.1/rA:29S1SSPOOO1N2N2CC3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s1;s2s8s10;s2s3s9;s3;s13;s5;s6;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.871607 0.000000 6.599669 3.140534 0.000000 2.321408 4.036690 7.045864 0.000000 3.180469 5.732854 8.672811 1.731028 0.000000 3.308667 3.939315 6.537060 1.713872 2.626213 0.000000 3.275294 3.936129 7.036989 1.588904 2.857600 2.761018 0.000000 3.728457 2.677126 4.008246 5.198882 6.653785 5.634818 5.316811 0.000000 4.839813 2.684592 2.778042 6.056201 7.597670 6.152308 6.152705 1.405820 0.000000 1.927098 2.922587 5.682993 3.154359 4.505290 4.194277 3.191682 2.485172 3.714966 0.000000 2.857152 1.841547 4.231947 3.956361 5.498678 4.468943 3.996979 1.332039 2.296501 1.487748 0.000000 4.975020 1.829980 1.789276 5.690487 7.321426 5.517860 5.709076 2.284537 1.338541 3.937518 2.463759 0.000000 7.556434 4.600851 1.913459 8.451782 10.032686 8.085614 8.522338 4.370886 2.966750 6.583608 5.102930 2.823391 0.000000 8.977795 5.857374 2.799530 9.731490 11.311017 9.199137 9.789410 5.897898 4.492323 8.057662 6.570732 4.191079 1.532215 0.000000 3.733345 6.670795 9.719318 2.763959 1.481896 4.037770 3.395716 7.251444 8.359027 4.894307 6.143895 8.237444 10.990676 12.341958 0.000000 3.601559 4.661510 6.852582 2.768048 3.131051 1.482961 4.123947 6.024006 6.466893 4.899216 5.063699 5.926610 8.246597 9.307977 4.580841 0.000000 2.443613 3.832098 6.309419 4.026363 5.153931 5.199887 4.041238 2.610372 3.991566 1.100443 2.126541 4.523939 6.949771 8.465979 5.289002 5.810164 0.000000 2.470690 3.082411 6.060290 2.835069 4.243124 4.051384 2.371182 3.322714 4.418101 1.103848 2.171926 4.413569 7.152764 8.576816 4.542776 5.043326 1.812227 0.000000 7.614791 4.709069 2.466274 8.597291 10.212528 8.437552 8.527388 4.129458 2.802274 6.416093 4.974992 2.939424 1.100663 2.208988 11.053444 8.728384 6.655975 6.955169 0.000000 7.170519 4.703832 2.466346 8.284432 9.773606 7.922654 8.541939 4.106826 2.780898 6.394520 4.957946 2.928454 1.100622 2.209057 10.730157 7.916662 6.705178 7.103432 1.789768 0.000000 9.109567 6.057651 2.998246 9.766457 11.286039 9.054992 9.944664 6.349684 4.967328 8.392079 6.918439 4.517496 2.196012 1.104296 12.408436 9.036956 8.888898 8.923153 3.127988 2.564433 0.000000 9.463571 6.061456 2.997855 10.033292 11.668449 9.509030 9.931860 6.364363 4.979343 8.408438 6.930570 4.524454 2.196090 1.104233 12.689182 9.756528 8.851752 8.805261 2.564697 3.128050 1.792137 0.000000 9.647460 6.735561 3.794228 10.578689 12.136393 10.113114 10.667550 6.412871 5.034454 8.714286 7.242763 4.982604 2.162584 1.105393 13.124039 10.166951 9.013197 9.302159 2.555080 2.555512 1.785312 1.785098 0.000000 4.313482 6.802864 9.919529 3.031884 2.135668 4.386398 3.123395 7.542733 8.642205 5.098988 6.368600 8.458111 11.263665 12.605518 1.103564 5.204691 5.503746 4.520677 11.265852 11.103183 12.721977 12.864136 13.418345 0.000000 3.242842 6.567356 9.585203 3.017007 2.139871 4.469786 3.663289 6.736709 7.943579 4.396149 5.746938 7.995288 10.702363 12.112887 1.105721 4.928823 4.593712 4.189415 10.700315 10.387381 12.240837 12.507662 12.827316 1.813993 0.000000 4.575011 7.632552 10.626669 3.655260 2.055089 4.662601 4.406070 8.208349 9.302964 5.910460 7.133987 9.180081 11.897491 13.229757 1.099699 4.973891 6.275308 5.622125 12.008512 11.589968 13.242049 13.610136 14.010201 1.809129 1.807882 0.000000 3.943282 5.656475 7.937950 3.047508 2.759130 2.135276 4.506588 6.839426 7.401921 5.488058 5.873400 6.950518 9.289158 10.370426 4.141149 1.102987 6.307576 5.598148 9.753755 8.912888 10.092116 10.842583 11.206575 4.876405 4.578236 4.309151 0.000000 3.064410 4.308890 6.358793 3.021715 3.567740 2.136558 4.423998 5.273376 5.723527 4.417991 4.474359 5.340656 7.572094 8.689820 4.894557 1.105617 5.248228 4.795661 8.048471 7.136315 8.446110 9.230472 9.479116 5.608926 4.999970 5.354733 1.817253 0.000000 4.581264 4.908984 6.723216 3.646933 4.081050 2.051532 4.807614 6.547737 6.777125 5.693582 5.636099 6.073516 8.191585 9.106597 5.556718 1.099457 6.659747 5.815652 8.780663 7.908295 8.726452 9.524845 10.005732 6.104448 5.983398 5.905931 1.811313 1.808445 0.000000 C7H13N2O3PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.2552609999999 AuxInfo=1/0/N:14,13,10,11,12,8,9,1,3,2;15,16,7,5,6,4/E:;(1,2)(4,5)/CRV:4.3,5.3,6.2,7.2,8.1;3.1/rA:29S1SSPOOO1N2N2CC3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s8;s1;s2s8s10;s2s3s9;s3;s13;s5;s6;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8401651 0.1405102 0.1317710 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= 9591 NPrTT= 45521 LenC2= 7644 LenP2D= 22220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.35D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2143.47620517153 -2142.65871262652 0.817492545001 -2143.60298537926 -0.944272752735 -2143.76564479982 -0.162659420556 -2143.97465712935 -0.209012329535 -2143.98992124272 -0.015264113368 -2144.00596358867 -0.016042345949 -2144.00879161309 -0.002828024422 -2144.00909853665 -0.000306923559 -2144.00911144722 -0.000012910575 -2144.00929674616 -0.000185298935 -2144.00927006334 0.000026682814 -2144.00929765327 -0.000027589923 -2144.00929898161 -0.000001328339 -2144.00929913097 -0.000000149367 -2144.00929914224 -0.000000011271 -2144.00929914427 -0.000000002021 -2144.00929914458 -0.000000000317 -2144.00929914456 0.000000000020 -2144.00929914460 -0.000000000033 -2144.00929914 20 2.136975700418e+03 -8.316651093409e+03 2.413143185960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184781. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 4.95D+02 1.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 2.11D+02 2.92D+00. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 2.08D+00 1.51D-01. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 2.23D-03 5.19D-03. 70 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 7.52D-07 6.98D-05. 13 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 9.00D-11 9.39D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 1.53D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.131 6.980 162.732 -9.347 11.470 127.566 438.598 -8.910 369.591 -31.105 79.020 301.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1445.700S 2017-11-21T14:44:35.000+01:00 -88.13925 -88.11786 -88.11494 -76.51404 -18.81229 -18.81177 -18.76966 -14.04908 -14.04298 -9.99777 -9.98572 -9.96455 -9.96237 -9.96174 -9.94300 -9.90777 -7.74011 -7.71895 -7.71475 -6.48473 -5.76145 -5.75800 -5.75167 -5.74245 -5.73770 -5.73656 -5.73417 -5.72848 -5.72397 -4.70118 -4.70108 -4.70004 -0.98491 -0.96084 -0.94629 -0.90068 -0.79814 -0.76615 -0.73272 -0.71988 -0.67345 -0.66832 -0.64348 -0.62805 -0.56947 -0.55012 -0.53529 -0.50267 -0.47189 -0.44845 -0.44251 -0.42767 -0.42362 -0.42130 -0.41344 -0.40525 -0.40289 -0.40155 -0.39538 -0.38106 -0.36551 -0.35891 -0.34596 -0.33993 -0.33001 -0.32048 -0.30676 -0.30575 -0.28496 -0.27366 -0.26683 -0.26523 -0.26426 -0.26057 -0.25746 -0.23490 -0.23064 -0.21227 -0.10969 -0.09125 -0.04205 -0.03921 -0.02406 -0.01932 -0.01175 -0.00536 -0.00140 0.04111 0.06574 0.07528 0.07567 0.09543 0.10545 0.10915 0.11608 0.12743 0.13611 0.15411 0.15495 0.15913 0.16173 0.16678 0.16985 0.17105 0.17700 0.18116 0.19154 0.20632 0.22648 0.22734 0.23817 0.24250 0.25656 0.26172 0.26909 0.27188 0.27900 0.28942 0.29298 0.30059 0.30959 0.32729 0.34068 0.35493 0.36168 0.37505 0.38578 0.40195 0.41490 0.43494 0.46064 0.47111 0.49171 0.49383 0.50458 0.51601 0.53261 0.54184 0.56301 0.56419 0.57866 0.58776 0.59021 0.59659 0.60738 0.62424 0.63673 0.65170 0.67673 0.69181 0.71038 0.71896 0.74268 0.75504 0.76535 0.79119 0.79411 0.83339 0.84442 0.85310 0.87548 0.88768 0.90142 0.90282 0.92902 0.94520 0.97737 0.98068 1.00548 1.02020 1.04991 1.05716 1.06836 1.07270 1.08451 1.08804 1.09739 1.11616 1.14235 1.22512 1.25997 1.29022 1.45467 1.47323 1.48139 1.61488 4.61428 4.65245 4.71673 5.06764 5.08439 5.10381 5.11744 5.12507 5.13118 5.17164 5.19098 5.23336 6.19331 7.31725 7.40220 7.45898 22.38162 22.40869 22.47396 22.48251 22.50810 22.60527 22.61390 31.42368 31.51666 41.41057 41.44248 41.48452 166.54793 191.54790 191.64995 191.72307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S S P O O O N N C C C C C C C H H H H H H H H H H H H H -0.018141 0.311626 0.279398 1.108955 -0.505271 -0.476133 -0.596495 -0.050565 -0.020736 -0.812411 0.029516 -0.454505 -0.568175 -0.663028 -0.478125 -0.481500 0.314128 0.337591 0.286792 0.286444 0.231527 0.232386 0.232626 0.249108 0.235846 0.247877 0.250968 0.239775 0.250523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S S P O O O N N C C C C C C C -0.018141 0.311626 0.279398 1.108955 -0.505271 -0.476133 -0.596495 -0.050565 -0.020736 -0.160693 0.029516 -0.454505 0.005061 0.033511 0.254706 0.259766 0.00000 -1.05337858e-01 2.46041528e-01 -9.66870071e-01 2.80131302e+02 6.97957218e+00 1.62731897e+02 -9.34713557e+00 1.14704585e+01 1.27566174e+02 -12.3959 -2.9760 0.0019 0.0021 0.0030 3.2447 8.8390 22.2989 23.1461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.9738 22.1834 22.9989 40.6382 50.0780 65.7751 77.5899 79.2367 81.7338 88.6068 127.3699 142.2829 150.3018 165.3450 180.5516 213.8315 231.9758 237.3870 251.6061 275.0520 292.5779 331.3443 340.8722 361.6276 384.5278 435.9695 446.0900 505.2755 553.7522 580.5660 583.3587 611.9129 617.8098 650.3833 680.8410 729.8991 777.8288 876.2957 953.5085 962.4339 967.7147 990.8828 993.3840 1039.1750 1044.5632 1072.4519 1112.2492 1115.0337 1117.7293 1126.6001 1129.4065 1213.4410 1233.7527 1267.8568 1277.6833 1326.2129 1399.7906 1421.0041 1422.6417 1424.6159 1449.0489 1449.8163 1455.5540 1460.0429 1469.7913 1471.3078 1471.7556 1481.9706 2985.1174 2988.1123 2989.7326 3025.5127 3052.4927 3084.7554 3088.1635 3089.8741 3095.6228 3123.6569 3133.8078 3133.8998 3137.5082 5.3679 5.0334 5.2236 3.7644 4.6394 2.5801 2.6740 2.1042 2.0088 4.2548 4.3006 5.7071 1.2542 5.9064 4.1370 6.3338 1.1072 6.9509 6.4934 4.1387 8.5412 4.3205 6.4864 5.9553 7.3399 10.4584 10.4046 8.3815 8.7733 10.9916 10.2049 5.6841 9.9813 7.6739 10.8807 9.8851 1.1134 2.1069 12.2961 11.7688 11.0231 2.8267 2.2971 15.8005 1.2102 2.2999 1.2508 1.2793 2.9075 1.2924 1.2889 1.3957 1.2297 1.2271 1.3024 6.7022 1.2048 1.1326 1.1266 1.1225 1.3895 2.8552 1.0502 1.0499 1.0528 1.0387 1.0533 1.0484 1.0305 1.0304 1.0357 1.0620 1.0596 1.0970 1.1015 1.1046 1.1040 1.1037 1.1087 1.1034 1.1039 0.0000 0.0015 0.0016 0.0037 0.0069 0.0066 0.0095 0.0078 0.0079 0.0197 0.0411 0.0681 0.0167 0.0951 0.0795 0.1706 0.0351 0.2308 0.2422 0.1845 0.4308 0.2795 0.4441 0.4589 0.6394 1.1712 1.2199 1.2607 1.5851 2.1828 2.0461 1.2540 2.2446 1.9125 2.9717 3.1028 0.3969 0.9532 6.5867 6.4228 6.0820 1.6352 1.3356 10.0531 0.7780 1.5585 0.9117 0.9371 2.1401 0.9664 0.9687 1.2108 1.1028 1.1622 1.2527 6.9454 1.3909 1.3474 1.3434 1.3423 1.7190 3.5360 1.3109 1.3186 1.3400 1.3248 1.3442 1.3566 5.4106 5.4206 5.4544 5.7277 5.8172 6.1504 6.1890 6.2133 6.2335 6.3450 6.4150 6.3848 6.4025 1.0731 1.9744 0.7813 1.6897 1.8225 4.5286 3.8586 0.4126 3.4282 5.6231 5.9359 2.3884 0.2552 1.2029 4.2826 1.2064 0.0526 8.2219 8.9433 1.7901 2.0616 15.9378 5.2467 3.1921 44.6496 109.9781 4.1572 6.2605 32.7961 38.8490 1.1022 33.5803 156.3506 7.4030 102.4447 0.7684 9.1693 13.0674 92.4984 224.7994 89.7836 3.9850 42.4601 106.9902 0.2860 11.6412 0.1911 1.6739 10.8286 0.4863 0.2138 5.5059 0.5406 49.5874 32.9282 120.3216 22.2877 22.1765 1.6962 10.9600 18.3384 2.9022 13.3955 11.0127 19.9865 16.5282 14.3418 8.9791 49.8777 29.1765 28.3823 6.2514 3.1100 20.5413 14.7413 22.9890 25.0133 8.2185 16.6492 11.8551 7.2437 16 16 16 15 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.09 -0.02 -0.05 -0.08 0.07 -0.08 0.02 0.07 0.08 -0.01 -0.03 0.08 0.08 0.01 0.17 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