Gaussian 09 GINC-KIMIK2026 CBGUSER 000252093 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10449999999997 0 1 AuxInfo=1/0/N:13,10,8,12,9,11,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s5s6;s8;s2s4;s5s10;s11;s8;s3;s9;s4;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17720.inp" -scrdir="/scratch/" chk=000252093.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 000252093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 10 10 11 12 13 13 13 7 11 4 7 15 11 17 9 12 7 8 9 10 14 16 12 18 13 19 20 21 22 1.2136 1.2141 1.4074 1.4292 1.0305 1.4369 1.031 1.3558 1.3596 1.4886 1.4016 1.4098 1.3962 1.0933 1.0988 1.4055 1.0884 1.4946 1.0977 1.1007 1.0996 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 11 9 7 7 8 1 1 3 6 6 10 5 5 6 8 8 12 2 2 4 5 5 10 11 11 11 20 20 21 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 15 15 11 17 17 12 8 9 9 3 6 6 10 14 14 6 16 16 12 18 18 4 13 13 10 19 19 20 21 22 21 22 22 118.6294 111.9201 119.4848 117.6341 111.7557 119.0511 118.3071 120.9523 119.8918 119.1106 120.4598 125.6641 113.609 118.9223 120.579 120.4948 122.1378 116.6165 121.2455 118.7687 120.727 120.5039 119.7369 125.8453 114.1934 122.7471 115.8788 121.3739 111.7333 113.1078 110.1929 107.7293 106.7382 107.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 4 4 15 15 3 3 17 17 12 12 9 9 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 8 8 18 18 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 4 4 4 4 7 7 7 7 11 11 11 11 9 9 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 17 11 17 1 6 1 6 2 13 2 13 6 16 10 19 1 3 1 3 10 14 10 14 5 16 5 16 12 18 12 18 5 19 5 19 20 21 22 20 21 22 -82.3871 60.6555 63.112 -153.8454 -19.4874 166.1211 -162.3556 23.253 -14.6392 170.4893 -154.9396 30.1889 -0.6952 179.2077 0.0494 -179.7945 119.9065 -66.0452 -57.6238 116.4245 -178.1735 1.1051 -0.6242 178.6544 178.5686 -1.3299 0.9928 -178.9057 0.0183 179.7621 -179.2609 0.4829 0.2856 -179.8789 -179.4588 0.3768 108.6154 -129.6148 -9.871 -76.8794 44.8905 164.6343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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= 4656 NPrTT= 24171 LenC2= 4264 LenP2D= 14724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.62D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00538 0.00836 0.01005 0.01145 0.01677 0.02020 0.02059 0.02095 0.02102 0.02177 0.02198 0.02320 0.02587 0.02748 0.04129 0.04876 0.07160 0.07588 0.11374 0.15525 0.15817 0.15923 0.15990 0.16002 0.16011 0.16134 0.16474 0.21965 0.22101 0.22286 0.23099 0.23570 0.23676 0.23880 0.25012 0.25371 0.27413 0.32603 0.33230 0.33600 0.33725 0.33830 0.33943 0.34372 0.34759 0.35047 0.38966 0.40950 0.41466 0.42657 0.43751 0.44035 0.44816 0.45139 0.49626 0.51702 0.53350 0.82998 0.94945 RFO step: Lambda=-2.09137971D-08. 1 2 0.00104563 0.00000079 0.00000049 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.41642 2.40953 2.64267 2.61053 1.93841 2.61235 1.93818 2.57584 2.58392 2.82455 2.68211 2.68587 2.66500 2.07148 2.06856 2.67346 2.06748 2.86316 2.07077 2.08531 2.08456 2.08548 2.06246 1.96451 2.25503 2.06001 1.98030 2.24276 2.04714 2.17243 2.05178 2.05889 2.08506 2.15759 2.04051 2.07650 2.12403 2.08237 2.15893 2.04314 2.08111 2.07299 2.11157 2.09859 2.08640 2.17484 2.02194 2.15187 2.02141 2.10988 1.90633 1.97245 1.90711 1.90090 1.87347 1.90102 3.12261 -0.00428 0.02845 -3.09844 -0.01389 3.13495 3.07117 -0.06318 0.00061 -3.14109 3.12496 -0.01674 -0.00260 3.13520 -0.00444 -3.13946 2.91189 -0.23728 -0.21523 2.91878 -3.13735 -0.02123 -0.01028 3.10583 3.13806 0.00034 0.00997 -3.12774 0.00396 3.13671 -3.11277 0.01998 0.00371 3.13841 -3.12911 0.00559 1.01580 3.13472 -1.02885 -2.12568 -0.00676 2.11286 -0.00002 0.00003 0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00010 0.00018 0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00013 0.00001 0.00009 0.00001 -0.00017 0.00016 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00049 -0.00001 0.00006 0.00054 -0.00005 -0.00002 -0.00071 -0.00068 0.00015 0.00014 -0.00042 -0.00043 0.00008 -0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00009 0.00003 0.00011 0.00004 -0.00009 0.00003 -0.00011 0.00001 -0.00009 -0.00006 -0.00003 0.00000 0.00007 0.00000 0.00004 -0.00003 -0.00016 -0.00022 -0.00018 -0.00014 -0.00021 -0.00017 -0.00004 -0.00003 0.00004 0.00009 0.00000 -0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00007 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00008 -0.00002 -0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00058 -0.00044 0.00036 0.00051 0.00046 0.00045 -0.00067 -0.00068 -0.00006 -0.00002 -0.00023 -0.00019 0.00004 -0.00013 0.00004 -0.00005 -0.00106 -0.00105 -0.00099 -0.00098 -0.00008 -0.00002 -0.00015 -0.00009 -0.00006 0.00011 0.00001 0.00018 0.00023 0.00007 0.00017 0.00002 -0.00018 -0.00008 -0.00003 0.00007 -0.00024 -0.00026 -0.00023 -0.00028 -0.00030 -0.00027 -0.00006 0.00007 0.00022 0.00013 0.00001 -0.00007 0.00007 -0.00004 0.00003 0.00003 -0.00004 0.00006 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00002 0.00000 -0.00018 0.00017 0.00001 -0.00003 0.00002 0.00001 0.00005 0.00002 -0.00008 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00107 -0.00045 0.00042 0.00105 0.00041 0.00042 -0.00138 -0.00136 0.00009 0.00011 -0.00065 -0.00062 0.00012 -0.00016 -0.00002 -0.00005 -0.00105 -0.00107 -0.00099 -0.00101 0.00002 0.00001 -0.00004 -0.00005 -0.00015 0.00014 -0.00009 0.00019 0.00014 0.00001 0.00014 0.00002 -0.00011 -0.00008 0.00001 0.00004 -0.00040 -0.00049 -0.00041 -0.00043 -0.00051 -0.00044 2.41636 2.40960 2.64289 2.61067 1.93842 2.61229 1.93825 2.57579 2.58396 2.82458 2.68207 2.68593 2.66504 2.07148 2.06856 2.67343 2.06748 2.86318 2.07077 2.08532 2.08456 2.08547 2.06236 1.96452 2.25505 2.06001 1.98013 2.24293 2.04714 2.17240 2.05180 2.05890 2.08511 2.15761 2.04044 2.07649 2.12399 2.08243 2.15892 2.04314 2.08112 2.07300 2.11154 2.09861 2.08640 2.17485 2.02193 2.15187 2.02141 2.10989 1.90628 1.97246 1.90715 1.90085 1.87348 1.90105 3.12153 -0.00473 0.02887 -3.09739 -0.01348 3.13538 3.06979 -0.06454 0.00070 -3.14098 3.12431 -0.01736 -0.00247 3.13504 -0.00445 -3.13951 2.91085 -0.23834 -0.21622 2.91777 -3.13734 -0.02122 -0.01033 3.10579 3.13791 0.00048 0.00988 -3.12755 0.00410 3.13673 -3.11263 0.02000 0.00360 3.13833 -3.12910 0.00564 1.01540 3.13423 -1.02926 -2.12610 -0.00728 2.11242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.003938 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.206390e-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 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 10 10 11 12 13 13 13 7 11 4 7 15 11 17 9 12 7 8 9 10 14 16 12 18 13 19 20 21 22 1.2787 1.2751 1.3984 1.3814 1.0258 1.3824 1.0256 1.3631 1.3674 1.4947 1.4193 1.4213 1.4103 1.0962 1.0946 1.4147 1.0941 1.5151 1.0958 1.1035 1.1031 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 11 9 7 7 8 1 1 3 6 6 10 5 5 6 8 8 12 2 2 4 5 5 10 11 11 11 20 20 21 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 15 15 11 17 17 12 8 9 9 3 6 6 10 14 14 6 16 16 12 18 18 4 13 13 10 19 19 20 21 22 21 22 22 118.1703 112.5581 129.2039 118.0297 113.4631 128.5008 117.2923 124.4711 117.5583 117.9657 119.465 123.6208 116.9127 118.9748 121.6982 119.3112 123.6975 117.0631 119.2391 118.7734 120.9842 120.2404 119.5421 124.609 115.8489 123.2933 115.8185 120.8871 109.2249 113.013 109.2694 108.9133 107.3418 108.9202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 15 4 4 15 15 3 3 17 17 12 12 9 9 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 8 8 18 18 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 4 4 4 4 7 7 7 7 11 11 11 11 9 9 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 11 17 11 17 1 6 1 6 2 13 2 13 6 16 10 19 1 3 1 3 10 14 10 14 5 16 5 16 12 18 12 18 5 19 5 19 20 21 22 20 21 178.9121 -0.2452 1.6299 -177.5274 -0.7958 179.6196 175.9649 -3.6197 0.0347 -179.9714 179.0469 -0.9592 -0.1488 179.6336 -0.2542 -179.8778 166.8393 -13.5951 -12.3317 167.234 -179.7571 -1.2167 -0.5893 177.9512 179.7975 0.0196 0.5714 -179.2065 0.227 179.7205 -178.3488 1.1446 0.2125 179.8177 -179.2848 0.3204 58.2013 179.6061 -58.9487 -121.7922 -0.3875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:13,10,8,12,9,11,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s5s6;s8;s2s4;s5s10;s11;s8;s3;s9;s4;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.795103 0.000000 2.296495 2.714540 0.000000 2.752364 2.295511 1.407420 0.000000 4.392627 6.608548 4.674944 6.025281 0.000000 2.407348 4.233909 2.441858 3.734543 2.420603 0.000000 1.213587 3.361764 1.429193 2.439466 3.768228 1.488612 0.000000 3.479631 4.123351 3.101660 4.335068 2.814017 1.401581 2.515268 0.000000 3.094889 5.605222 3.502997 4.793453 1.355788 1.409814 2.509052 2.423760 0.000000 4.686337 5.427428 4.399716 5.690474 2.427127 2.409713 3.784383 1.396229 2.762749 0.000000 3.432777 1.214142 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85922 0.97417 0.83537 1.26381 1.04274 1.10217 0.40132 0.27616 0.30512 1.13244 0.85925 0.97281 0.83234 1.26435 1.08335 1.06377 0.39820 0.24375 0.36869 1.15932 0.83102 0.83962 0.73019 0.86815 1.09566 1.08761 0.11724 0.32228 0.29163 1.15933 0.83102 0.84001 0.72655 0.86879 0.99996 1.18153 0.11908 0.16476 0.42609 1.15977 0.83034 0.89343 0.72989 1.08328 1.02139 0.81748 0.12923 0.04310 0.28506 1.17429 0.81392 0.75688 0.41766 0.91166 0.92716 0.79648 -0.10497 -0.20305 0.22658 1.17449 0.81390 0.79475 0.26645 0.90302 0.81897 0.79025 0.11220 0.12767 0.08417 1.17439 0.81404 0.75852 0.52706 0.95092 0.92583 0.74285 0.12697 0.07591 0.22141 1.17441 0.81403 0.76552 0.54709 0.87005 0.96670 0.74881 0.15281 0.20649 0.20605 1.17438 0.81413 0.75872 0.49191 0.91975 0.94880 0.75763 -0.08368 0.16004 0.23433 1.17458 0.81413 0.80358 0.21262 0.90498 0.84313 0.73465 0.06184 0.06087 0.13429 1.17444 0.81419 0.77097 0.49358 0.96717 0.86849 0.74579 0.16293 0.10540 0.21298 1.17414 0.81434 0.72561 0.71340 0.87625 0.94689 0.93861 0.14725 0.24708 0.20975 0.51258 0.20560 0.48791 0.17678 0.51267 0.21888 0.48859 0.18534 0.51534 0.24275 0.51471 0.23758 0.50424 0.24078 0.50609 0.24516 0.50275 0.23569 -2.3027 -1.1940 -1.7451 3.1262 -66.8837 -74.7440 -79.0350 -14.9841 2.5755 -2.1316 6.6705 -1.1898 -5.4808 -14.9841 2.5755 -2.1316 -81.3562 -1.8893 1.7191 20.6365 -8.0124 6.4389 1.0414 -4.4933 -6.6964 -1.4231 -3064.5353 -512.8366 -188.4605 -138.6818 -17.5887 41.4359 -10.2646 -35.1681 15.7130 -630.3141 -605.9766 -129.4256 4.7128 6.1782 34.2043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,10,8,12,9,11,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s5s6;s8;s2s4;s5s10;s11;s8;s3;s9;s4;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783223 0.000000 2.298105 2.671186 0.000000 2.673338 2.296740 1.398440 0.000000 4.237236 7.350657 4.894246 6.134338 0.000000 2.446575 4.944327 2.451866 3.737738 2.455153 0.000000 1.278715 4.051601 1.381434 2.384957 3.778746 1.494686 0.000000 3.737048 4.889751 2.937716 4.331406 2.845659 1.419312 2.578749 0.000000 2.877703 6.300929 3.721202 4.870838 1.363074 1.421302 2.493973 2.434444 0.000000 4.878026 6.198292 4.340115 5.735959 2.448436 2.437729 3.843748 1.410259 2.769099 0.000000 4.054493 1.275068 2.384029 1.382398 7.274451 4.835222 3.637969 5.135802 6.080515 6.526181 0.000000 5.033628 7.281173 5.109185 6.466385 1.367352 2.778790 4.269046 2.431255 2.331704 1.414732 7.437045 0.000000 4.942958 2.473034 3.747014 2.456218 8.583376 6.172425 4.840009 6.601523 7.323230 8.002613 1.515120 8.854267 0.000000 4.113545 4.102120 2.683334 4.003690 3.941348 2.202513 2.857113 1.096182 3.445437 2.168881 4.551021 3.424427 6.051164 0.000000 3.271993 2.216327 1.025761 2.026918 5.141454 2.760055 2.179884 2.732629 4.145455 4.093579 2.456973 5.089613 3.961557 2.147444 0.000000 2.540248 6.681449 4.028006 4.948195 2.100925 2.176741 2.673219 3.427954 1.094633 3.863628 6.259460 3.314541 7.347242 4.358958 4.659690 0.000000 2.234030 3.267357 2.037089 1.025642 6.206722 3.960810 2.474525 4.825079 4.870514 6.195096 2.174455 6.739383 2.739560 4.687473 2.899086 4.722983 0.000000 5.862751 6.535891 5.037855 6.419306 3.426133 3.439737 4.754801 2.185039 3.862413 1.094064 7.043436 2.181167 8.548053 2.510258 4.602491 4.956702 6.987885 0.000000 6.091337 8.293035 6.192504 7.556697 2.091786 3.874043 5.362662 3.433958 3.305918 2.189500 8.503126 1.095805 9.933572 4.342826 6.124807 4.185042 7.834220 2.528275 0.000000 5.671513 2.794381 4.386092 3.186793 9.239602 6.799819 5.519720 7.109711 8.007524 8.499162 2.148104 9.430970 1.103498 6.459300 4.497730 8.086476 3.513415 8.967175 10.498859 0.000000 4.613703 3.375662 3.956587 2.559346 8.568249 6.241335 4.800164 6.885376 7.248233 8.292477 2.195267 9.000987 1.103101 6.484095 4.423790 7.111912 2.400515 8.947827 10.094867 1.795456 0.000000 5.646153 2.799480 4.383137 3.182892 9.169761 6.792284 5.507416 7.180203 7.932183 8.553726 2.148744 9.418477 1.103591 6.612380 4.486489 7.960456 3.499921 9.065997 10.483527 1.778091 1.795609 0.000000 2.2335226 0.3515729 0.3055610 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= 145 145 145 145 145 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 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= 4656 NPrTT= 24171 LenC2= 4212 LenP2D= 14477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.30D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.886698274496 -623.712396435718 0.174301838778 -624.078453058675 -0.366056622957 -624.127593344125 -0.049140285450 -624.142453099749 -0.014859755624 -624.145310456870 -0.002857357121 -624.145519094965 -0.000208638095 -624.145553891213 -0.000034796248 -624.145557084527 -0.000003193313 -624.145647119280 -0.000090034753 -624.145647038620 0.000000080659 -624.145647267162 -0.000000228542 -624.145647309808 -0.000000042646 -624.145647325460 -0.000000015652 -624.145647326645 -0.000000001185 -624.145647326675 -0.000000000030 -624.145647326681 -0.000000000005 -624.145647327 17 6.217960227214e+02 -2.943236130389e+03 9.544798832968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05939432e-01 -4.69745519e-01 -6.86566046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018304749 0.049657445 0.047044692 0.023769635 -0.061607600 0.019253943 0.005291920 -0.015476600 0.002198293 -0.006995664 0.011401487 0.008541847 0.008732581 0.007223373 -0.001364560 -0.003871288 0.005948437 -0.000397445 0.005247883 -0.040417538 -0.050625690 -0.008805290 -0.007105046 -0.000859029 0.002590255 0.003405715 0.000593493 0.006966783 -0.007880007 0.000813684 -0.006818766 0.054746168 -0.026842484 0.006035278 -0.000921494 -0.000578266 -0.018893378 0.001069268 0.005309955 -0.002133568 -0.000599066 0.000436503 0.003369793 0.006586723 0.000307392 -0.000319052 -0.002302539 0.000221039 -0.003021061 -0.005302053 -0.003196749 0.001381546 -0.003733632 0.000607481 -0.001286831 0.000176086 0.000193037 0.001826688 0.003209697 0.001948661 0.001790371 0.002413849 -0.003352372 0.003446915 -0.000492676 -0.000253423 0.061607600 0.017101281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -624.166034438925 -624.166050396111 -0.000015957186 -624.166049662365 0.000000733746 -624.166050492514 -0.000000830148 -624.166050504791 -0.000000012277 -624.166050506105 -0.000000001314 -624.166050506260 -0.000000000155 -624.166050506302 -0.000000000042 -624.166050506297 0.000000000004 -624.166050506 9 6.213345713792e+02 -2.911631865814e+03 9.387725360814e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.756539 -18.754421 -14.087037 -14.086096 -14.015845 -10.028618 -10.025647 -9.955705 -9.952503 -9.950698 -9.950404 -9.938021 -9.920915 -1.005644 -0.963229 -0.917431 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0.75450 0.45280 0.90183 0.91709 0.79587 -0.07055 -0.21561 0.22274 1.17447 0.81406 0.78800 0.23186 0.89319 0.85191 0.76596 0.05094 0.04472 0.17333 1.17441 0.81406 0.75711 0.53396 0.93834 0.91868 0.74790 0.09364 0.05340 0.22568 1.17443 0.81403 0.76624 0.56594 0.86645 0.97532 0.73438 0.14342 0.18269 0.19884 1.17440 0.81414 0.75731 0.51236 0.91069 0.94185 0.76051 -0.06633 0.14972 0.23393 1.17454 0.81426 0.79665 0.20476 0.89276 0.84724 0.74301 0.05115 0.02891 0.16420 1.17446 0.81418 0.77217 0.49958 0.96530 0.86534 0.74046 0.16208 0.11186 0.21310 1.17417 0.81436 0.72666 0.71214 0.87822 0.92142 0.94430 0.15656 0.18929 0.23665 0.51607 0.25442 0.47452 0.17389 0.51035 0.20225 0.47332 0.17277 0.51261 0.24950 0.51515 0.23625 0.50295 0.23793 0.50890 0.26896 0.50293 0.23794 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 N N N C C C C C C C C H H H H H H H H H -0.309255 -0.301055 -0.346079 -0.301663 0.001439 0.253051 0.211564 -0.257175 -0.421732 -0.188580 0.282509 -0.318536 -0.753780 0.229514 0.351595 0.287397 0.353906 0.237889 0.248602 0.259121 0.222135 0.259134 0.00000 -7.36262682e-01 -6.44145207e-01 1.78297717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8714 -1.6373 0.4532 2.5275 -69.3593 -80.7646 -77.5857 -20.0356 0.8462 -1.3279 6.5439 -4.8614 -1.6825 -20.0356 0.8462 -1.3279 -65.0459 -11.6999 13.5477 28.9708 6.6697 13.2643 -3.0813 1.2247 6.8485 1.7385 -3502.5556 -630.8360 -95.1535 -272.0668 35.8764 -19.4830 -0.0847 15.2451 12.6959 -767.8558 -658.4871 -123.8116 3.2123 3.7056 24.2782 0 -624.1660505 4.208E-9 1.738E-5 4.8652041,-3.6143245,-1.2508797,-14.8959747,0.6291198,-0.9872297 C01 [X(C8H9N3O2)] -0.7362627 -0.6441452 0.1782977 @ 0.000008255 -0.000022586 -0.000012202 0.000007134 -0.000028519 -0.000008447 0.000025431 -0.000048056 0.000032311 -0.000077939 -0.000005642 -0.000001794 -0.000012958 0.000017539 0.000003726 0.000003759 -0.000010567 -0.000009338 0.000002765 0.000050102 0.000015798 -0.000013459 0.000005244 0.000011338 0.000016671 -0.000003139 -0.000024443 0.000018873 0.000007337 -0.000004541 0.000018184 0.000023679 0.000011416 -0.000001989 -0.000016625 0.000007904 -0.000010059 0.000007995 -0.000016756 0.000000047 0.000006163 0.000007281 -0.000000887 0.000002343 -0.000021577 0.000000156 0.000003117 0.000002088 0.000012924 0.000015021 -0.000009804 -0.000000717 0.000001777 0.000006174 0.000000458 0.000003422 0.000002051 0.000001066 -0.000000005 0.000004163 -0.000000944 -0.000001806 0.000000088 0.000003229 -0.000006795 0.000004564 170.10449999999997 AuxInfo=1/0/N:13,10,8,12,9,11,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s5s6;s8;s2s4;s5s10;s11;s8;s3;s9;s4;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252093 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:13,10,8,12,9,11,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s5s6;s8;s2s4;s5s10;s11;s8;s3;s9;s4;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22673.inp" -scrdir="/scratch/" chk=000252093-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 000252093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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| 0.000096 0.000026 0.017419 0.005068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.206890e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.3587149256 148 348 148 47 47 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 0 170.10449999999997 AuxInfo=1/0/N:13,10,8,12,9,11,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s5s6;s8;s2s4;s5s10;s11;s8;s3;s9;s4;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783223 0.000000 2.298105 2.671186 0.000000 2.673338 2.296740 1.398440 0.000000 4.237236 7.350656 4.894245 6.134338 0.000000 2.446575 4.944327 2.451867 3.737739 2.455152 0.000000 1.278715 4.051601 1.381433 2.384957 3.778746 1.494687 0.000000 3.737048 4.889751 2.937716 4.331405 2.845660 1.419312 2.578749 0.000000 2.877704 6.300929 3.721202 4.870838 1.363073 1.421302 2.493973 2.434444 0.000000 4.878026 6.198292 4.340115 5.735959 2.448436 2.437729 3.843749 1.410259 2.769099 0.000000 4.054493 1.275067 2.384029 1.382398 7.274450 4.835222 3.637968 5.135802 6.080515 6.526180 0.000000 5.033629 7.281173 5.109186 6.466385 1.367353 2.778790 4.269047 2.431256 2.331704 1.414731 7.437045 0.000000 4.942958 2.473034 3.747014 2.456218 8.583375 6.172425 4.840009 6.601523 7.323230 8.002613 1.515120 8.854268 0.000000 4.113546 4.102120 2.683335 4.003690 3.941348 2.202513 2.857114 1.096182 3.445437 2.168881 4.551021 3.424427 6.051164 0.000000 3.271993 2.216328 1.025761 2.026918 5.141453 2.760055 2.179883 2.732629 4.145454 4.093578 2.456973 5.089613 3.961557 2.147444 0.000000 2.540248 6.681450 4.028006 4.948195 2.100924 2.176741 2.673220 3.427954 1.094633 3.863628 6.259459 3.314541 7.347242 4.358958 4.659690 0.000000 2.234031 3.267356 2.037088 1.025642 6.206722 3.960811 2.474525 4.825079 4.870515 6.195097 2.174455 6.739384 2.739559 4.687474 2.899086 4.722984 0.000000 5.862751 6.535891 5.037855 6.419306 3.426133 3.439737 4.754801 2.185040 3.862413 1.094064 7.043436 2.181166 8.548053 2.510258 4.602491 4.956702 6.987886 0.000000 6.091337 8.293035 6.192504 7.556697 2.091787 3.874042 5.362662 3.433958 3.305917 2.189499 8.503126 1.095804 9.933572 4.342825 6.124806 4.185042 7.834220 2.528274 0.000000 5.671514 2.794381 4.386092 3.186794 9.239602 6.799820 5.519720 7.109711 8.007524 8.499163 2.148104 9.430971 1.103498 6.459301 4.497731 8.086477 3.513415 8.967175 10.498859 0.000000 4.613703 3.375662 3.956586 2.559346 8.568249 6.241336 4.800163 6.885376 7.248233 8.292477 2.195267 9.000987 1.103100 6.484095 4.423790 7.111912 2.400514 8.947827 10.094866 1.795457 0.000000 5.646153 2.799480 4.383137 3.182893 9.169761 6.792284 5.507416 7.180203 7.932183 8.553726 2.148744 9.418477 1.103591 6.612381 4.486489 7.960456 3.499921 9.065998 10.483527 1.778092 1.795609 0.000000 C8H9N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:13,10,8,12,9,11,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s1s3s6;s6;s5s6;s8;s2s4;s5s10;s11;s8;s3;s9;s4;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2335225 0.3515729 0.3055610 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= 4656 NPrTT= 24171 LenC2= 4212 LenP2D= 14477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.30D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.881204129160 -623.551038962015 0.330165167145 -623.960824382013 -0.409785419998 -624.163790851769 -0.202966469755 -624.163477734538 0.000313117230 -624.165799975111 -0.002322240573 -624.165954787670 -0.000154812559 -624.166015669194 -0.000060881524 -624.166031521192 -0.000015851998 -624.166033419601 -0.000001898409 -624.166057716708 -0.000024297107 -624.166057644986 0.000000071722 -624.166057845653 -0.000000200667 -624.166057875907 -0.000000030255 -624.166057900169 -0.000000024262 -624.166057901313 -0.000000001144 -624.166057901330 -0.000000000017 -624.166057901326 0.000000000004 -624.166057901327 -0.000000000001 -624.166057901 19 6.213345358107e+02 -2.911631826343e+03 9.387725177055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452430. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 3.96D+02 1.11D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.27D+02 2.60D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 5.25D-01 9.27D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 3.41D-04 1.95D-03. 54 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 6.86D-08 3.53D-05. 8 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 7.87D-12 3.63D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.36D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.565 -1.286 118.564 -1.712 1.748 52.285 313.476 -23.694 286.648 -5.381 2.333 78.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT731.400S Thu Feb 8 05:23:48 2018 -18.75654 -18.75442 -14.08703 -14.08609 -14.01585 -10.02862 -10.02565 -9.95571 -9.95251 -9.95070 -9.95040 -9.93802 -9.92091 -1.00564 -0.96323 -0.91743 -0.88204 -0.80143 -0.75684 -0.71959 -0.68961 -0.62155 -0.60840 -0.59244 -0.56751 -0.50784 -0.49689 -0.46541 -0.45273 -0.43888 -0.43504 -0.41184 -0.40279 -0.38549 -0.38071 -0.37527 -0.37200 -0.36081 -0.34372 -0.34152 -0.29183 -0.27874 -0.25643 -0.24123 -0.22594 -0.21388 -0.21077 -0.10109 -0.07660 -0.04049 -0.00807 0.03187 0.05791 0.07690 0.08543 0.09428 0.10636 0.11633 0.13133 0.13698 0.14026 0.14833 0.15654 0.16884 0.18402 0.19156 0.20168 0.21589 0.23392 0.23575 0.24021 0.24950 0.25934 0.27009 0.27919 0.29235 0.30406 0.31208 0.31656 0.32993 0.34076 0.36059 0.36624 0.37000 0.37647 0.38182 0.38627 0.39314 0.41578 0.42271 0.43518 0.46120 0.47651 0.49304 0.53021 0.53976 0.54253 0.54854 0.58402 0.59706 0.60667 0.61419 0.62157 0.63791 0.64990 0.70038 0.73009 0.75320 0.77938 0.78316 0.81266 0.84402 0.84938 0.87529 0.89818 0.90221 0.92886 0.94006 0.94143 0.99338 1.04087 1.04517 1.06437 1.08008 1.11933 1.16553 1.20485 1.22712 1.27169 1.29075 1.33932 1.42176 1.47332 1.61835 1.68138 22.27732 22.37064 22.45795 22.54282 22.57056 22.59008 22.63695 22.70002 31.39407 31.46545 31.50573 41.51795 41.54028 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 N N N C C C C C C C C H H H H H H H H H -0.309239 -0.301050 -0.346093 -0.301652 0.001439 0.253062 0.211525 -0.257192 -0.421696 -0.188567 0.282508 -0.318544 -0.753782 0.229515 0.351593 0.287389 0.353901 0.237890 0.248606 0.259120 0.222132 0.259134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.309239 -0.301050 0.005501 0.052249 0.001439 0.253062 0.211525 -0.027677 -0.134307 0.049323 0.282508 -0.069938 -0.013396 0.00000 7.20582852e-01 -6.69319658e-01 -1.47062936e-01 1.92565421e+02 -1.28621857e+00 1.18563599e+02 -1.71182919e+00 1.74841431e+00 5.22846642e+01 -11.1803 -6.0701 -1.2823 -0.0006 -0.0005 -0.0004 16.7215 60.2328 72.7242 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 16.5279 60.2103 72.6900 90.4378 100.5745 164.2003 198.9271 253.0536 289.0141 310.7709 378.9111 409.7383 436.7116 484.1043 558.4886 603.3378 610.6365 626.5744 632.0627 688.8530 700.3891 716.8363 818.6919 827.2859 929.4727 959.8528 968.0534 979.6086 986.1735 1001.9763 1024.9151 1043.7053 1071.2309 1128.6173 1190.8574 1201.9880 1227.8368 1283.1661 1308.4296 1332.0728 1395.7944 1396.1600 1420.5957 1448.1547 1457.2211 1472.1916 1524.2739 1532.0585 1563.6403 1583.5963 1604.8187 3001.1307 3099.2331 3106.9116 3131.0050 3139.6280 3158.0731 3171.2921 3491.8241 3507.4128 5.4238 3.6281 5.2193 1.5322 2.7050 4.1241 4.8997 6.7749 4.2029 6.6446 2.9767 4.8700 4.4413 4.9839 2.2303 1.2785 5.2994 3.5410 1.7031 7.1756 3.8115 1.7697 1.8041 7.4892 1.3624 1.4809 2.8254 2.2748 1.4306 3.3019 3.9558 1.5867 2.3802 1.7562 3.3579 1.2834 1.5532 2.2623 9.7560 1.2790 1.9340 1.3599 2.3496 1.0445 2.0196 1.2815 3.1701 3.9485 6.8564 5.7400 6.2035 1.0359 1.0981 1.1010 1.0887 1.0912 1.0925 1.0997 1.0793 1.0799 0.0009 0.0077 0.0162 0.0074 0.0161 0.0655 0.1142 0.2556 0.2068 0.3781 0.2518 0.4817 0.4991 0.6882 0.4099 0.2742 1.1642 0.8191 0.4009 2.0061 1.1016 0.5358 0.7124 3.0199 0.6935 0.8039 1.5600 1.2862 0.8197 1.9531 2.4483 1.0184 1.6093 1.3180 2.8056 1.0925 1.3796 2.1946 9.8407 1.3371 2.2200 1.5618 2.7937 1.2906 2.5268 1.6364 4.3396 5.4606 9.8768 8.4810 9.4132 5.4971 6.2144 6.2620 6.2885 6.3375 6.4199 6.5165 7.7532 7.8273 1.9267 2.0407 7.7020 2.3653 9.9791 5.0544 18.3650 0.0874 0.7881 2.2591 2.8387 2.5294 13.7190 24.9603 9.8736 152.8137 17.9385 18.9191 14.7831 3.3678 15.1462 65.5835 25.8503 5.9814 0.9500 4.7847 4.7180 1.1229 0.2798 18.8563 0.1637 16.0626 5.1975 8.9316 3.4451 10.7007 14.0634 2.5806 2.7157 1.6333 400.6837 26.8049 351.2169 17.0546 48.6424 45.1929 96.8961 101.7841 220.0323 27.8212 29.3930 8.4889 6.2423 16.1479 4.5680 17.2813 2.6760 18.8520 22.0434 154.1901 8 8 7 7 7 6 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