Gaussian 09 GINC-KIMIK2022 CBGUSER 000266034 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.0807999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,11,13,15)(10,12,14,16)/CRV:5.3,6.3,7.3,8.3,10.1,12.1,14.1,16.1/rA:24OOOOO1O1O1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26369.inp" -scrdir="/scratch/" chk=000266034.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 000266034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 21 14 22 15 23 16 24 13 14 15 16 10 11 13 17 12 14 18 12 15 19 16 20 1.3689 0.999 1.3689 0.999 1.3711 0.9997 1.3711 0.9997 1.2063 1.2063 1.2052 1.2052 1.5564 1.5532 1.5071 1.1207 1.5532 1.5071 1.1207 1.5552 1.5066 1.1219 1.5066 1.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 16 10 10 10 11 11 13 9 9 9 12 12 14 9 9 9 12 12 15 10 10 10 11 11 16 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 23 24 11 13 17 13 17 17 12 14 18 14 18 18 12 15 19 15 19 19 11 16 20 16 20 20 5 9 9 6 10 10 7 11 11 8 12 12 112.9123 112.9119 112.5719 112.572 89.9549 113.5805 113.5217 117.3749 111.457 109.8309 89.9551 113.5803 113.5219 117.3746 111.4571 109.8308 89.9966 118.7448 112.0862 113.1514 113.4848 108.5496 89.9967 118.7445 112.0862 113.1514 113.485 108.5496 121.1091 108.9659 129.8997 121.1093 108.9657 129.8998 121.1722 109.9876 128.798 121.1723 109.9875 128.7981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 21 21 22 22 23 23 24 24 11 11 11 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 11 11 17 17 9 9 9 14 14 14 18 18 18 9 9 12 12 18 18 9 9 9 15 15 15 19 19 19 9 9 12 12 19 19 10 10 11 11 20 20 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 15 15 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 5 9 6 10 7 11 8 12 12 14 18 12 14 18 12 14 18 12 15 19 12 15 19 12 15 19 1 5 1 5 1 5 11 16 20 11 16 20 11 16 20 2 6 2 6 2 6 10 16 20 10 16 20 10 16 20 3 7 3 7 3 7 4 8 4 8 4 8 2.2652 -179.3919 2.264 -179.3906 -1.7692 -179.6038 -1.7685 -179.6048 -2.355 -122.4447 111.1365 -122.445 117.4653 -8.9534 111.1362 -8.9535 -135.3722 2.352 -114.2883 117.822 119.1005 2.4602 -125.4294 -113.0209 130.3389 2.4492 -136.7273 41.4233 120.2674 -61.582 -8.3878 169.7628 2.352 -114.2884 117.8223 119.1004 2.4601 -125.4292 -113.0213 130.3384 2.4491 -136.7273 41.426 120.2673 -61.5793 -8.3878 169.7656 -2.3567 119.177 -116.5575 119.1773 -119.289 4.9765 -116.5574 4.9763 129.2418 -66.4544 115.923 -170.0144 12.363 63.0698 -114.5528 -66.4516 115.9239 -170.0116 12.3639 63.0722 -114.5523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5775 LenP2D= 19890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.75D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00126 0.00662 0.00672 0.00679 0.01008 0.02037 0.02073 0.02087 0.02103 0.02477 0.02573 0.02926 0.03087 0.03750 0.03841 0.03923 0.04348 0.04980 0.05100 0.05568 0.06007 0.06365 0.06619 0.06719 0.06971 0.10164 0.10306 0.12036 0.14835 0.16000 0.16003 0.16072 0.18165 0.20580 0.23249 0.24101 0.24754 0.24996 0.25000 0.25000 0.25016 0.25131 0.26151 0.26711 0.28023 0.31194 0.31375 0.31404 0.31490 0.31649 0.31700 0.32587 0.32763 0.46384 0.47748 0.47804 0.47870 0.48015 0.50763 0.50947 0.51191 0.83231 1.01711 1.01970 1.02275 RFO step: Lambda=-5.87728343D-07. 1 2 0.00090046 0.00000077 0.00000133 0.00000123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.63420 1.88256 2.63420 1.88256 2.63876 1.88123 2.63877 1.88123 2.36539 2.36539 2.36112 2.36112 2.95704 3.00820 2.85380 2.07988 3.00819 2.85382 2.07988 2.93717 2.86228 2.08400 2.86226 2.08400 1.91367 1.91369 1.91440 1.91442 1.55213 2.02520 1.95491 2.05683 1.91949 1.92806 1.55211 2.02517 1.95493 2.05692 1.91947 1.92803 1.55861 2.03206 1.96408 1.97498 2.00475 1.91118 1.55863 2.03202 1.96409 1.97499 2.00472 1.91119 2.14387 1.94516 2.19416 2.14386 1.94516 2.19416 2.14431 1.93246 2.20619 2.14431 1.93244 2.20620 0.04392 -3.09938 0.04161 -3.09702 -0.04711 3.11580 -0.04737 3.11613 -0.24375 -2.35080 1.69641 -2.35072 1.82541 -0.41057 1.69643 -0.41062 -2.64660 0.24974 -1.76902 2.28752 2.32878 0.31002 -1.91663 -1.72387 2.54055 0.31391 -2.55857 0.58125 1.91703 -1.22634 -0.30941 2.83041 0.24974 -1.76904 2.28750 2.32875 0.30997 -1.91668 -1.72389 2.54051 0.31386 -2.56092 0.58373 1.91467 -1.22386 -0.31179 2.83286 -0.24538 1.82480 -2.24607 1.82482 -2.38819 -0.17587 -2.24605 -0.17587 2.03645 -1.23193 1.93191 -3.00183 0.16202 1.02044 -2.09890 -1.23200 1.93246 -3.00191 0.16254 1.02038 -2.09835 -0.00011 -0.00004 -0.00012 -0.00004 -0.00007 -0.00003 -0.00008 -0.00003 0.00007 0.00007 0.00006 0.00006 0.00003 -0.00007 0.00010 -0.00003 -0.00006 0.00008 -0.00002 0.00005 0.00008 -0.00003 0.00010 -0.00003 0.00006 0.00005 0.00009 0.00008 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00004 0.00004 -0.00008 0.00005 0.00003 -0.00009 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00004 -0.00007 0.00008 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00009 -0.00008 0.00008 -0.00009 0.00007 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00008 -0.00001 -0.00009 -0.00001 -0.00011 -0.00003 -0.00011 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00027 -0.00017 0.00000 0.00000 -0.00016 -0.00001 0.00000 -0.00007 0.00007 0.00000 0.00008 0.00000 0.00006 0.00005 0.00010 0.00009 -0.00011 -0.00011 -0.00015 0.00026 -0.00003 0.00010 -0.00010 -0.00009 -0.00016 0.00019 -0.00001 0.00012 0.00002 -0.00010 0.00005 -0.00003 0.00007 0.00000 0.00000 -0.00005 0.00003 -0.00003 0.00008 -0.00002 0.00003 0.00008 -0.00010 0.00004 0.00007 -0.00011 0.00011 -0.00013 0.00001 0.00012 -0.00011 0.00000 -0.00144 0.00081 0.00075 -0.00144 -0.00047 -0.00013 -0.00014 -0.00053 -0.00035 -0.00049 -0.00043 -0.00055 -0.00069 -0.00063 -0.00045 -0.00059 -0.00053 0.00035 0.00040 0.00044 0.00023 0.00027 0.00032 0.00056 0.00061 0.00065 0.00125 0.00358 0.00130 0.00364 0.00103 0.00337 0.00035 0.00040 0.00044 0.00024 0.00028 0.00033 0.00057 0.00062 0.00066 0.00341 0.00114 0.00347 0.00121 0.00321 0.00094 -0.00038 -0.00044 -0.00043 -0.00048 -0.00054 -0.00053 -0.00045 -0.00051 -0.00050 -0.00077 -0.00042 -0.00072 -0.00037 -0.00079 -0.00044 -0.00049 -0.00090 -0.00044 -0.00085 -0.00051 -0.00092 -0.00013 -0.00004 -0.00013 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00012 -0.00003 0.00014 -0.00004 -0.00003 0.00014 -0.00004 0.00025 0.00009 -0.00003 0.00010 -0.00003 0.00022 0.00022 0.00034 0.00033 0.00015 0.00011 -0.00016 0.00006 -0.00015 0.00000 0.00015 0.00010 -0.00016 0.00006 -0.00015 0.00000 0.00003 0.00026 0.00012 0.00026 -0.00031 -0.00028 0.00003 0.00026 0.00012 0.00026 -0.00032 -0.00028 0.00006 0.00004 -0.00011 0.00007 0.00004 -0.00011 -0.00010 0.00021 -0.00010 -0.00010 0.00021 -0.00010 -0.00009 0.00079 0.00024 0.00045 0.00063 0.00001 0.00033 0.00031 0.00066 0.00048 0.00053 0.00048 0.00031 0.00036 0.00053 0.00036 0.00041 -0.00070 -0.00106 -0.00100 -0.00047 -0.00084 -0.00078 -0.00056 -0.00093 -0.00087 -0.00296 -0.00205 -0.00325 -0.00234 -0.00309 -0.00218 -0.00070 -0.00106 -0.00102 -0.00047 -0.00084 -0.00079 -0.00056 -0.00093 -0.00088 -0.00264 -0.00243 -0.00294 -0.00272 -0.00277 -0.00256 0.00069 0.00105 0.00061 0.00105 0.00141 0.00097 0.00060 0.00096 0.00052 0.00213 0.00147 0.00180 0.00115 0.00226 0.00160 0.00174 0.00172 0.00141 0.00139 0.00188 0.00185 -0.00021 -0.00005 -0.00022 -0.00005 -0.00013 -0.00003 -0.00014 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00015 -0.00020 0.00014 -0.00004 -0.00019 0.00013 -0.00004 0.00018 0.00016 -0.00003 0.00018 -0.00003 0.00029 0.00027 0.00043 0.00042 0.00004 -0.00001 -0.00031 0.00031 -0.00018 0.00010 0.00005 0.00001 -0.00032 0.00025 -0.00017 0.00013 0.00005 0.00016 0.00017 0.00022 -0.00025 -0.00029 0.00003 0.00022 0.00014 0.00022 -0.00024 -0.00030 0.00009 0.00012 -0.00021 0.00011 0.00011 -0.00022 0.00002 0.00008 -0.00009 0.00002 0.00009 -0.00010 -0.00154 0.00160 0.00099 -0.00099 0.00017 -0.00013 0.00019 -0.00022 0.00030 -0.00001 0.00010 -0.00007 -0.00039 -0.00028 0.00008 -0.00023 -0.00012 -0.00034 -0.00066 -0.00056 -0.00024 -0.00056 -0.00046 0.00000 -0.00032 -0.00022 -0.00171 0.00154 -0.00195 0.00130 -0.00206 0.00119 -0.00034 -0.00066 -0.00057 -0.00023 -0.00055 -0.00046 0.00001 -0.00031 -0.00022 0.00077 -0.00128 0.00054 -0.00151 0.00044 -0.00161 0.00031 0.00061 0.00018 0.00056 0.00087 0.00044 0.00015 0.00045 0.00002 0.00136 0.00105 0.00108 0.00077 0.00147 0.00117 0.00125 0.00082 0.00097 0.00054 0.00137 0.00094 2.63399 1.88251 2.63399 1.88251 2.63863 1.88120 2.63863 1.88120 2.36541 2.36541 2.36113 2.36113 2.95719 3.00800 2.85395 2.07984 3.00801 2.85395 2.07984 2.93735 2.86244 2.08397 2.86244 2.08397 1.91396 1.91396 1.91483 1.91484 1.55217 2.02520 1.95460 2.05714 1.91931 1.92816 1.55216 2.02518 1.95461 2.05717 1.91930 1.92816 1.55866 2.03222 1.96424 1.97520 2.00451 1.91089 1.55866 2.03224 1.96424 1.97521 2.00448 1.91089 2.14396 1.94528 2.19395 2.14396 1.94527 2.19395 2.14433 1.93254 2.20610 2.14432 1.93254 2.20610 0.04238 -3.09778 0.04261 -3.09801 -0.04695 3.11567 -0.04717 3.11592 -0.24344 -2.35081 1.69650 -2.35079 1.82503 -0.41084 1.69651 -0.41086 -2.64673 0.24940 -1.76969 2.28696 2.32854 0.30945 -1.91709 -1.72387 2.54023 0.31369 -2.56028 0.58279 1.91508 -1.22504 -0.31147 2.83160 0.24940 -1.76971 2.28692 2.32852 0.30941 -1.91714 -1.72389 2.54020 0.31364 -2.56016 0.58245 1.91521 -1.22538 -0.31135 2.83125 -0.24507 1.82541 -2.24589 1.82538 -2.38732 -0.17543 -2.24590 -0.17542 2.03647 -1.23057 1.93297 -3.00074 0.16279 1.02191 -2.09774 -1.23075 1.93328 -3.00094 0.16308 1.02174 -2.09742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000042 0.003274 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.033820e-06 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 21 14 22 15 23 16 24 13 14 15 16 10 11 13 17 12 14 18 12 15 19 16 20 1.394 0.9962 1.394 0.9962 1.3964 0.9955 1.3964 0.9955 1.2517 1.2517 1.2494 1.2494 1.5648 1.5919 1.5102 1.1006 1.5919 1.5102 1.1006 1.5543 1.5147 1.1028 1.5146 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 14 15 16 10 10 10 11 11 13 9 9 9 12 12 14 9 9 9 12 12 15 10 10 10 11 11 16 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 23 24 11 13 17 13 17 17 12 14 18 14 18 18 12 15 19 15 19 19 11 16 20 16 20 20 5 9 9 6 10 10 7 11 11 8 12 12 109.6454 109.6461 109.6871 109.688 88.9304 116.0357 112.0078 117.8479 109.9785 110.4698 88.9293 116.0336 112.0094 117.8528 109.9775 110.4679 89.3017 116.4282 112.5332 113.1578 114.8639 109.5024 89.3031 116.4262 112.5342 113.1586 114.862 109.5031 122.8349 111.4492 125.7158 122.8338 111.4496 125.7163 122.8599 110.7218 126.4056 122.8597 110.7209 126.4059 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 21 21 22 22 23 23 24 24 11 11 11 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 11 11 17 17 9 9 9 14 14 14 18 18 18 9 9 12 12 18 18 9 9 9 15 15 15 19 19 19 9 9 12 12 19 19 10 10 11 11 20 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 15 15 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 5 9 6 10 7 11 8 12 12 14 18 12 14 18 12 14 18 12 15 19 12 15 19 12 15 19 1 5 1 5 1 5 11 16 20 11 16 20 11 16 20 2 6 2 6 2 6 10 16 20 10 16 20 10 16 20 3 7 3 7 3 7 4 8 4 8 4 2.5165 -177.5816 2.3842 -177.4463 -2.6994 178.522 -2.7139 178.5413 -13.9657 -134.6909 97.1969 -134.6864 104.5885 -23.5237 97.1983 -23.5269 -151.6391 14.3091 -101.3576 131.0651 133.4293 17.7626 -109.8146 -98.7706 145.5627 17.9855 -146.5952 33.3032 109.8376 -70.2639 -17.7281 162.1704 14.3091 -101.3588 131.0639 133.4276 17.7597 -109.8176 -98.7717 145.5605 17.9831 -146.7301 33.4453 109.7025 -70.1222 -17.8643 162.311 -14.0592 104.5532 -128.6903 104.5545 -136.833 -10.0765 -128.6889 -10.0765 116.68 -70.5844 110.6904 -171.9919 9.2829 58.4669 -120.2583 -70.5883 110.7218 -171.9969 9.3131 58.4632 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.0807999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,11,13,15)(10,12,14,16)/CRV:5.3,6.3,7.3,8.3,10.1,12.1,14.1,16.1/rA:24OOOOO1O1O1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070573 0.000000 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3.322843 1.506623 2.555616 2.971388 4.693180 0.000000 5.658243 3.935929 4.771375 1.371121 5.224749 3.164653 3.942918 1.205155 3.322839 2.633099 2.555614 1.506619 4.693189 2.971362 3.636337 0.000000 2.350815 3.816464 3.640975 4.599923 3.312075 2.689636 4.514254 4.032903 1.120732 2.251798 2.223095 2.937575 2.161837 2.637005 3.441034 3.681614 0.000000 3.816478 2.350797 4.599969 3.640941 2.689630 3.312068 4.032904 4.514247 2.251801 1.120732 2.937578 2.223093 2.637018 2.161827 3.681624 3.441023 3.101949 0.000000 4.016944 5.073687 2.643722 3.958816 4.207470 3.846475 3.114628 2.506274 2.231938 2.984837 1.121871 2.251218 3.406392 3.798012 2.145675 2.621066 2.385451 3.900846 0.000000 5.073706 4.016922 3.958829 2.643737 3.846501 4.207435 2.506276 3.114622 2.984841 2.231934 2.251221 1.121872 3.798029 3.406375 2.621072 2.145672 3.900846 2.385449 3.075131 0.000000 0.998972 5.769498 4.020980 7.410721 2.384081 5.633341 5.415846 7.067585 3.248552 4.415655 4.364610 5.307591 1.984105 5.180088 4.522751 6.562212 3.348179 4.432023 4.903839 5.772923 0.000000 5.769505 0.998971 7.410738 4.020874 5.633312 2.384077 7.067561 5.415806 4.415643 3.248536 5.307572 4.364581 5.180088 1.984100 6.562198 4.522706 4.432010 3.348161 5.772898 4.903806 6.470976 0.000000 4.262719 7.372538 0.999660 6.743734 3.773711 6.883195 2.381280 5.684501 4.005379 5.059450 3.259256 4.520832 3.744045 6.415082 1.982807 5.560283 4.613196 5.304106 3.564713 4.541675 4.521324 8.279066 0.000000 7.372513 4.262633 6.743729 0.999659 6.883186 3.773574 5.684530 2.381281 5.059419 4.005339 4.520825 3.259252 6.415065 3.743966 5.560295 1.982807 5.304054 4.613160 4.541661 3.564728 8.279044 4.521202 7.501238 0.000000 0.6799645 0.4593018 0.3252810 -18.78183 -18.78046 -18.78046 -10.05129 -10.05129 -10.04975 -10.04974 -9.95195 -9.95187 -9.95004 -9.94996 -1.05283 -1.05176 -1.04934 -1.04868 -0.96448 -0.96436 -0.96298 -0.96287 -0.83662 -0.70275 -0.69940 -0.64745 -0.61664 -0.57313 -0.56220 -0.52304 -0.51430 -0.49074 -0.45700 -0.44990 -0.44284 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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 -18.81987 -18.81987 -18.81896 -18.81896 -18.78184 -18.78183 -18.78046 -18.78046 -10.05129 -10.05129 -10.04975 -10.04974 -9.95195 -9.95187 -9.95004 -9.94996 -1.05283 -1.05176 -1.04934 -1.04868 -0.96448 -0.96436 -0.96298 -0.96287 -0.83662 -0.70275 -0.69940 -0.64745 -0.61664 -0.57313 -0.56220 -0.52304 -0.51430 -0.49074 -0.45700 -0.44990 -0.44284 -0.43325 -0.43043 -0.42326 -0.41388 -0.41280 -0.40415 -0.39632 -0.39273 -0.36272 -0.35393 -0.34971 -0.34921 -0.33121 -0.31821 -0.30742 -0.29374 -0.29371 -0.29147 -0.29135 -0.25782 -0.25406 -0.24917 -0.24538 -0.07093 -0.06843 -0.05123 -0.04461 0.01538 0.02569 0.03076 0.03578 0.05172 0.07842 0.10045 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0.17501 -0.16686 -0.07416 0.47476 0.47250 -0.27655 0.24658 -0.04713 -0.30432 0.36754 -0.05986 0.02938 -0.22198 0.25992 -0.04864 0.00170 -0.38743 0.22719 0.15007 0.16856 -0.00682 0.00902 -0.00784 -0.00365 0.00378 0.00243 0.00320 0.00225 -0.00011 -0.01638 -0.01574 0.00921 0.01079 -0.00929 -0.00498 -0.00549 -0.00004 0.00002 -0.00001 0.00028 -0.00007 0.00007 -0.00001 -0.00011 0.00005 0.00045 0.00068 -0.00026 0.00037 -0.00014 0.00131 0.00089 0.00281 -0.00447 0.00524 0.00583 0.00228 0.00485 -0.00352 -0.00150 -0.01123 -0.01904 -0.01494 0.03115 -0.04408 -0.05470 0.04770 -0.00068 -0.05841 0.03286 0.01428 0.00542 -0.00324 -0.01598 -0.01722 0.02680 0.01243 0.01197 0.00802 0.01977 0.00857 -0.02948 -0.00528 0.06147 -0.05122 0.06131 0.02823 -0.02990 0.00744 0.00556 0.00860 -0.00679 -0.00289 0.00657 -0.02089 0.01091 -0.02157 0.04317 -0.00422 -0.03790 -0.72385 0.63921 0.53476 0.74825 -0.03968 0.18705 0.07213 -0.40695 0.33649 0.09073 0.35503 -0.40061 0.40380 -0.12333 -0.07903 0.13862 0.34964 -0.33175 0.05691 0.09705 0.24950 -0.23345 -0.01428 0.23986 0.21170 -0.22333 -0.06941 -0.06644 -0.55534 -0.17063 -0.12432 -0.10151 -0.01826 -0.16706 0.13485 -0.39761 -0.24732 0.07276 -0.04871 -0.05163 -0.03912 -0.43101 0.03275 -0.21912 0.01747 0.11225 0.09221 0.03644 -0.04092 -0.07015 0.07531 0.06265 0.07968 0.03339 0.08170 0.05490 0.17415 0.07685 0.48934 -0.41996 0.12289 -0.01983 0.32225 -0.70292 -0.65209 -1.15524 -0.60216 -0.22170 0.37396 -0.49525 0.35016 -0.92413 0.13103 0.42442 -0.22961 0.44080 -0.20609 0.31018 0.28059 -0.06262 0.27820 -0.16731 0.33016 -0.44191 -0.10125 -0.21290 -0.33876 0.10370 0.15360 -0.09882 0.03682 0.19220 0.21644 -0.36711 -0.04162 -0.17220 -0.02723 -0.01816 0.01349 0.02092 -0.04805 -0.03329 0.03734 0.03700 0.00409 -0.00215 0.00426 0.00137 0.00260 0.01038 -0.00753 -0.00102 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 O 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 O 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 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 1.13233 0.85939 0.95306 0.87894 1.11447 1.14833 1.19966 0.33339 0.38050 0.40723 1.13233 0.85939 0.95306 0.87894 1.11417 1.14874 1.19956 0.33304 0.38098 0.40710 1.13230 0.85943 0.94920 0.88245 1.00705 1.24035 1.21960 0.21037 0.47445 0.44139 1.13230 0.85943 0.94920 0.88245 1.00717 1.24026 1.21957 0.21049 0.47439 0.44133 1.13245 0.85921 0.97456 0.83128 1.16750 1.13983 1.10450 0.35783 0.39767 0.23741 1.13245 0.85921 0.97456 0.83128 1.16781 1.13939 1.10463 0.35791 0.39754 0.23746 1.13246 0.85920 0.97622 0.82938 1.29128 1.04477 1.07361 0.43184 0.29513 0.25231 1.13246 0.85920 0.97622 0.82937 1.29117 1.04484 1.07365 0.43184 0.29529 0.25214 1.17427 0.81402 0.72730 0.63632 0.85513 0.85951 0.92701 0.11338 0.05318 0.11029 1.17427 0.81402 0.72730 0.63631 0.85512 0.85945 0.92708 0.11324 0.05312 0.11050 1.17427 0.81401 0.72748 0.60998 0.86234 0.85421 0.92831 0.08859 0.03878 0.14526 1.17427 0.81401 0.72748 0.60998 0.86236 0.85425 0.92825 0.08874 0.03883 0.14505 1.17457 0.81388 0.81110 0.20917 0.86168 0.78287 0.82894 0.14673 0.13948 0.07488 1.17457 0.81388 0.81110 0.20917 0.86188 0.78270 0.82892 0.14668 0.13959 0.07481 1.17456 0.81388 0.81087 0.20551 0.86091 0.80139 0.81218 0.11128 0.16713 0.10847 1.17456 0.81388 0.81087 0.20551 0.86075 0.80142 0.81233 0.11127 0.16721 0.10841 0.50030 0.17200 0.50030 0.17199 0.49706 0.16216 0.49706 0.16216 0.46946 0.14967 0.46946 0.14967 0.46713 0.14675 0.46713 0.14675 0.0012 -1.8520 0.0009 1.8520 -69.6141 -87.6833 -103.1510 0.0151 11.0669 0.0011 17.2020 -0.8672 -16.3348 0.0151 11.0669 0.0011 -0.1457 -76.4221 0.3081 -0.0361 -10.9664 0.0867 -0.0985 -10.0418 0.1129 1.8411 -1553.7229 -1387.7135 -420.7183 -0.2429 81.6164 0.1969 0.3723 -28.5092 0.3338 -381.7732 -516.6492 -354.3463 -0.0931 72.1154 -0.1989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.0807999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,11,13,15)(10,12,14,16)/CRV:5.3,6.3,7.3,8.3,10.1,12.1,14.1,16.1/rA:24OOOOO1O1O1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.430883 0.000000 3.559983 6.504907 0.000000 6.504608 3.557566 6.104517 0.000000 2.324234 4.644312 3.225156 6.102757 0.000000 4.644292 2.324224 6.103053 3.223105 4.890019 0.000000 5.025196 5.737979 2.324711 5.040117 3.750243 5.974920 0.000000 5.738701 5.023905 5.040167 2.324711 5.975401 3.749044 4.710734 0.000000 2.400686 3.746584 3.143790 4.149186 2.460561 3.032561 3.584092 3.658862 0.000000 3.745961 2.400702 4.149193 3.143770 3.031945 2.460575 3.658637 3.584263 1.564798 0.000000 3.541297 4.579878 2.395986 3.782671 3.309828 3.962023 2.470153 2.905083 1.591872 2.211255 0.000000 4.580130 3.540226 3.782670 2.395968 3.962243 3.308925 2.905025 2.470150 2.211231 1.591868 1.554283 0.000000 1.393957 4.461542 3.008826 5.567612 1.251711 4.116677 3.907446 5.133752 1.510167 2.608386 2.657177 3.498948 0.000000 4.460066 1.393960 5.567625 3.008957 4.115407 1.251711 5.133573 3.907802 2.608364 1.510177 3.499000 2.657252 3.600679 0.000000 3.963039 5.506857 1.396374 4.886420 3.173822 5.323854 1.249448 4.153573 2.640927 3.182218 1.514652 2.561565 3.000433 4.656052 0.000000 5.506964 3.961302 4.886456 1.396376 5.323926 3.172113 4.153641 1.249448 3.182181 2.640890 2.561570 1.514645 4.655997 3.000490 3.774396 0.000000 2.445622 4.018565 3.824896 4.252752 3.314509 2.638350 4.530660 3.472390 1.100625 2.225026 2.223212 2.788219 2.157433 2.704318 3.493476 3.271376 0.000000 4.017951 2.446003 4.252747 3.824831 2.637595 3.314736 3.472052 4.530755 2.225045 1.100625 2.788243 2.223194 2.704373 2.157417 3.271420 3.493426 3.102542 0.000000 3.870564 5.351026 2.648758 4.028467 4.178195 4.304019 3.167436 2.482087 2.257372 3.085517 1.102803 2.252416 3.337758 4.135067 2.150729 2.651002 2.412027 3.823178 0.000000 5.351409 3.869216 4.028419 2.648719 4.304386 4.177206 2.481984 3.167284 3.085493 2.257380 2.252394 1.102803 4.135005 3.337857 2.650954 2.150731 3.823155 2.412016 3.009970 0.000000 0.996207 6.075420 3.910791 7.400983 2.410653 5.505699 5.469779 6.696669 3.270245 4.507610 4.337876 5.397209 1.967050 5.243714 4.495371 6.426036 3.429874 4.590251 4.718890 6.070180 0.000000 6.075974 0.996208 7.401358 3.907049 5.506214 2.410607 6.695690 5.467626 4.508431 3.270224 5.396766 4.336330 5.245771 1.967060 6.425790 4.492738 4.591123 3.430308 6.069517 4.716945 6.729720 0.000000 4.261920 7.187082 0.995505 6.848425 3.624744 6.990870 2.412741 5.888437 4.023342 4.896124 3.268439 4.517387 3.700734 6.362169 1.969135 5.686384 4.776786 4.824701 3.571109 4.567259 4.427952 8.120870 0.000000 7.186915 4.259608 6.848448 0.995505 6.990662 3.622755 5.888371 2.412760 4.896235 4.023424 4.517422 3.268434 6.362276 3.701033 5.686334 1.969147 4.824868 4.776794 4.567344 3.571009 8.120611 4.424112 7.622995 0.000000 0.6733243 0.4369566 0.3335511 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5771 LenP2D= 19812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -909.963218669034 -910.088964581792 -0.125745912758 -910.214624927831 -0.125660346040 -909.271290996072 0.943333931759 -910.301867152024 -1.030576155952 -910.387217456005 -0.085350303981 -910.393123047004 -0.005905590999 -910.393391912119 -0.000268865116 -910.393401243736 -0.000009331617 -910.393405031965 -0.000003788229 -910.393466490217 -0.000061458252 -910.393466722300 -0.000000232083 -910.393466630210 0.000000092090 -910.393466772417 -0.000000142207 -910.393466776970 -0.000000004553 -910.393466777164 -0.000000000195 -910.393466777217 -0.000000000052 -910.393466777158 0.000000000059 -910.393466777 18 9.075417708794e+02 -4.490012388066e+03 1.496659390251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52689133e-04 -7.28637102e-01 3.55364914e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009691470 -0.016765507 -0.025605843 0.009713032 -0.016729560 0.025622042 -0.022078942 -0.008335645 -0.019803767 0.022089109 -0.008288144 0.019812344 -0.021833523 0.009856554 0.067476950 0.021822569 0.009816779 -0.067489114 0.005708332 0.038929802 0.058785408 -0.005757063 0.038866084 -0.058823363 0.000333182 -0.012669480 -0.013206077 -0.000323011 -0.012658276 0.013220740 0.006551752 0.017684628 -0.001956469 -0.006575556 0.017679744 0.001940965 0.021545399 -0.003758696 -0.051310215 -0.021536326 -0.003733343 0.051315238 0.001516789 -0.026858166 -0.042085346 -0.001481745 -0.026819256 0.042109143 -0.003837172 0.003582469 0.012158806 0.003831731 0.003575108 -0.012162399 -0.002091503 -0.003809011 0.010105168 0.002096303 -0.003816611 -0.010102112 0.003388933 0.003592144 0.002336398 -0.003392924 0.003584224 -0.002339786 0.006161896 -0.001458878 0.000772324 -0.006159793 -0.001466962 -0.000771035 0.067489114 0.022838940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.413863629638 -910.414021532994 -0.000157903356 -910.414021904746 -0.000000371752 -910.414007570692 0.000014334054 -910.414000551020 0.000007019672 -910.414008215651 -0.000007664631 -910.414008428819 -0.000000213168 -910.414008469626 -0.000000040807 -910.414008472575 -0.000000002949 -910.414008472881 -0.000000000306 -910.414008472932 -0.000000000051 -910.414008472935 -0.000000000003 -910.414008473 12 9.066202804209e+02 -4.467775361588e+03 1.486085420839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 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 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1.528463 1.655240 1.737213 1.925080 2.228342 2.142546 2.072556 1.906477 1.889640 1.817850 1.939235 1.749221 2.245301 2.243921 2.309567 1.682469 2.165735 1.816045 1.542119 2.402016 2.398932 2.416116 2.423966 2.407677 2.444167 2.395129 2.493035 2.258532 2.310936 2.340674 2.350149 1.611262 1.570866 1.602278 1.556278 1.568050 1.679055 2.044125 1.867959 2.245265 1.958833 1.706752 2.556264 2.465117 2.204128 1.466475 2.252586 1.554958 1.615253 1.888878 1.444146 1.825869 1.603058 2.095957 1.965117 2.029770 1.629043 2.564554 1.920739 1.458700 1.944721 1.801645 2.177997 1.740736 1.836980 2.041004 2.076850 2.163569 2.213263 2.392801 3.153481 2.582801 2.237282 2.704069 3.114149 2.459202 2.112831 2.286952 2.119319 2.086008 2.561065 2.649556 2.496398 2.309479 2.521354 2.580416 2.538015 2.597055 2.606465 2.749653 2.567945 2.686782 2.814217 2.716165 2.644722 2.758326 2.955232 3.001951 2.805908 2.829525 3.005797 3.026953 2.809028 2.844132 2.736826 2.771470 2.851784 3.013018 2.929707 2.866476 2.650181 2.595916 3.261126 2.814127 2.855018 2.927388 2.833367 2.911420 3.580023 4.924896 4.983375 4.854380 4.790722 4.984442 5.105217 5.274175 5.118142 57.414618 57.403761 57.403991 57.395232 57.410928 57.395972 57.396136 57.368119 105.853864 105.853478 105.853062 105.851994 105.843980 105.843076 105.839087 105.839310 9.066202804209D+02 PT2018.900S Sun Mar 4 12:12:59 2018 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 O O O O O O O O C C C C C C C C H H H H H H H H -0.407309 -0.407308 -0.416596 -0.416597 -0.202221 -0.202223 -0.186198 -0.186198 -0.270409 -0.270420 -0.243240 -0.243233 0.156702 0.156707 0.133797 0.133796 0.327705 0.327710 0.340779 0.340779 0.380868 0.380867 0.386122 0.386122 0.00000 -18.78631 -18.78409 -18.78409 -10.05776 -10.05774 -10.05575 -10.05575 -9.95681 -9.95673 -9.95672 -9.95665 -1.03718 -1.03609 -1.03355 -1.03300 -0.95644 -0.95613 -0.95446 -0.95421 -0.83141 -0.70050 -0.69896 -0.64822 -0.61318 -0.57203 -0.55871 -0.51884 -0.51379 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1.60866 1.60896 1.67489 1.67685 1.74812 1.77515 22.27142 22.36802 22.45079 22.46057 22.58477 22.59279 22.61562 22.67852 41.44005 41.44393 41.44790 41.45175 41.50624 41.50937 41.54178 41.54628 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 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 -18.82835 -18.82833 -18.82781 -18.82780 -18.78632 -18.78631 -18.78409 -18.78409 -10.05776 -10.05774 -10.05575 -10.05575 -9.95681 -9.95673 -9.95672 -9.95665 -1.03718 -1.03609 -1.03355 -1.03300 -0.95644 -0.95613 -0.95446 -0.95421 -0.83141 -0.70050 -0.69896 -0.64822 -0.61318 -0.57203 -0.55871 -0.51884 -0.51379 -0.48734 -0.45045 -0.44965 -0.44445 -0.43325 -0.43234 -0.42340 -0.42002 -0.41139 -0.39503 -0.39360 -0.39076 -0.36165 -0.35396 -0.35245 -0.34982 -0.33696 -0.31787 -0.31713 -0.29567 -0.29517 -0.29065 -0.28979 -0.25798 -0.25328 -0.25256 -0.24519 -0.08852 -0.08260 -0.06433 -0.06050 0.01203 0.02333 0.02888 0.03409 0.06082 0.07286 0.09612 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 O 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 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 1.13238 0.85933 0.95710 0.88928 1.11204 1.17650 1.15321 0.32854 0.41231 0.37826 1.13238 0.85933 0.95710 0.88928 1.11129 1.17753 1.15294 0.32770 0.41332 0.37805 1.13236 0.85937 0.95350 0.89410 0.99371 1.25177 1.20088 0.20570 0.49170 0.42840 1.13236 0.85937 0.95350 0.89411 0.99376 1.25177 1.20082 0.20577 0.49168 0.42835 1.13255 0.85913 0.97793 0.85410 1.16657 1.10911 1.09711 0.37073 0.39594 0.26875 1.13255 0.85913 0.97792 0.85412 1.16704 1.10838 1.09737 0.37071 0.39579 0.26893 1.13255 0.85913 0.97938 0.85282 1.30347 1.02344 1.04465 0.44946 0.33674 0.23342 1.13255 0.85913 0.97938 0.85282 1.30340 1.02347 1.04469 0.44945 0.33682 0.23337 1.17431 0.81402 0.72751 0.65168 0.86097 0.83494 0.93313 0.14497 0.05431 0.09497 1.17431 0.81402 0.72751 0.65165 0.86103 0.83484 0.93316 0.14492 0.05432 0.09502 1.17430 0.81401 0.73032 0.60604 0.85308 0.84870 0.93039 0.02876 0.07901 0.16733 1.17430 0.81401 0.73033 0.60606 0.85311 0.84871 0.93032 0.02886 0.07907 0.16708 1.17467 0.81389 0.81172 0.23989 0.85065 0.77117 0.80472 0.14393 0.15970 0.05423 1.17467 0.81389 0.81172 0.23990 0.85109 0.77080 0.80466 0.14363 0.15996 0.05425 1.17466 0.81389 0.80949 0.24085 0.84653 0.75222 0.82854 0.09999 0.17367 0.09707 1.17466 0.81390 0.80949 0.24086 0.84645 0.75222 0.82861 0.09999 0.17369 0.09704 0.50631 0.15414 0.50631 0.15415 0.50433 0.16510 0.50433 0.16509 0.47202 0.14483 0.47201 0.14484 0.47039 0.14126 0.47040 0.14127 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 O O O O O O O O C C C C C C C C H H H H H H H H -0.398948 -0.398914 -0.411490 -0.411493 -0.231924 -0.231948 -0.215057 -0.215072 -0.290814 -0.290780 -0.231941 -0.231855 0.175428 0.175428 0.163085 0.163077 0.339553 0.339544 0.330563 0.330584 0.383150 0.383149 0.388344 0.388333 0.00000 1.58237938e-04 -3.82462306e-01 1.74344006e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -0.9721 0.0004 0.9721 -69.5571 -88.5283 -104.1775 0.0146 10.5883 0.0052 17.8639 -1.1073 -16.7566 0.0146 10.5883 0.0052 -0.0967 -51.2218 0.3219 -0.1023 -3.6513 0.1354 -0.0666 -16.4368 0.0556 -16.0734 -1562.8815 -1288.1144 -554.4176 -0.2710 35.6749 0.2233 0.3789 -22.9982 0.2280 -418.1183 -505.3365 -355.2725 -0.1196 84.8341 -0.1596 0 -910.4140085 5.44E-9 1.071E-4 13.2813655,-0.823278,-12.4580875,0.010824,7.8721783,0.0038546 C01 [X(C8H8O8)] 0.0001582 -0.3824623 0.0001743 @ -0.000077748 0.000121233 0.000124230 -0.000021609 0.000004167 -0.000150117 0.000044395 0.000012666 0.000124293 -0.000044099 0.000007757 -0.000129839 -0.000085183 0.000145388 0.000062077 -0.000041198 -0.000021844 -0.000101722 0.000028318 0.000021482 0.000059570 -0.000028955 -0.000001142 -0.000069489 -0.000166680 0.000247486 0.000028921 0.000040797 0.000076514 -0.000037529 0.000086375 -0.000160229 -0.000071372 -0.000051843 -0.000173014 0.000049532 0.000148587 -0.000483933 -0.000160593 0.000171191 -0.000037614 0.000251468 -0.000153675 0.000035543 -0.000128827 0.000165857 0.000104565 0.000156627 0.000021986 0.000022213 0.000034646 -0.000035845 0.000019755 -0.000037889 -0.000009461 0.000042248 0.000051686 0.000016874 0.000035556 -0.000049317 0.000024294 0.000014518 -0.000032494 -0.000028800 0.000014963 0.000029114 -0.000003189 -0.000022832 -0.000048416 -0.000000390 -0.000025446 0.000045440 224.0807999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,11,13,15)(10,12,14,16)/CRV:5.3,6.3,7.3,8.3,10.1,12.1,14.1,16.1/rA:24OOOOO1O1O1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266034 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.0807999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,11,13,15)(10,12,14,16)/CRV:5.3,6.3,7.3,8.3,10.1,12.1,14.1,16.1/rA:24OOOOO1O1O1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27046.inp" -scrdir="/scratch/" chk=000266034-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 000266034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000488 0.000105 0.028984 0.011516 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.251640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.6556407468 176 416 176 60 60 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 24 24 24 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 0 224.0807999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,11,13,15)(10,12,14,16)/CRV:5.3,6.3,7.3,8.3,10.1,12.1,14.1,16.1/rA:24OOOOO1O1O1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.430882 0.000000 3.559984 6.504908 0.000000 6.504608 3.557566 6.104518 0.000000 2.324234 4.644312 3.225156 6.102757 0.000000 4.644291 2.324224 6.103053 3.223105 4.890019 0.000000 5.025196 5.737979 2.324711 5.040118 3.750243 5.974920 0.000000 5.738701 5.023906 5.040167 2.324711 5.975402 3.749044 4.710735 0.000000 2.400686 3.746584 3.143791 4.149186 2.460561 3.032561 3.584092 3.658862 0.000000 3.745960 2.400703 4.149193 3.143770 3.031945 2.460575 3.658637 3.584263 1.564797 0.000000 3.541297 4.579878 2.395987 3.782671 3.309828 3.962023 2.470153 2.905084 1.591871 2.211255 0.000000 4.580129 3.540226 3.782670 2.395969 3.962242 3.308925 2.905024 2.470150 2.211231 1.591867 1.554283 0.000000 1.393957 4.461542 3.008826 5.567612 1.251711 4.116678 3.907445 5.133753 1.510167 2.608385 2.657177 3.498948 0.000000 4.460066 1.393959 5.567625 3.008956 4.115407 1.251711 5.133573 3.907802 2.608365 1.510177 3.499001 2.657252 3.600679 0.000000 3.963039 5.506857 1.396374 4.886421 3.173822 5.323855 1.249448 4.153573 2.640928 3.182218 1.514652 2.561565 3.000432 4.656052 0.000000 5.506964 3.961302 4.886457 1.396376 5.323927 3.172113 4.153642 1.249448 3.182181 2.640891 2.561570 1.514645 4.655998 3.000491 3.774396 0.000000 2.445622 4.018565 3.824897 4.252751 3.314510 2.638349 4.530660 3.472390 1.100625 2.225026 2.223211 2.788218 2.157434 2.704318 3.493476 3.271376 0.000000 4.017951 2.446004 4.252748 3.824831 2.637595 3.314737 3.472052 4.530756 2.225046 1.100625 2.788243 2.223194 2.704373 2.157418 3.271420 3.493427 3.102543 0.000000 3.870564 5.351025 2.648758 4.028467 4.178195 4.304019 3.167436 2.482087 2.257372 3.085516 1.102803 2.252416 3.337758 4.135068 2.150729 2.651002 2.412027 3.823178 0.000000 5.351409 3.869216 4.028420 2.648719 4.304386 4.177206 2.481984 3.167284 3.085493 2.257380 2.252394 1.102803 4.135005 3.337857 2.650955 2.150732 3.823155 2.412016 3.009970 0.000000 0.996208 6.075419 3.910792 7.400983 2.410654 5.505699 5.469779 6.696669 3.270245 4.507610 4.337876 5.397209 1.967050 5.243714 4.495371 6.426036 3.429875 4.590251 4.718890 6.070180 0.000000 6.075973 0.996207 7.401358 3.907049 5.506214 2.410608 6.695689 5.467626 4.508431 3.270224 5.396765 4.336330 5.245770 1.967059 6.425790 4.492738 4.591123 3.430307 6.069516 4.716944 6.729720 0.000000 4.261921 7.187083 0.995505 6.848426 3.624744 6.990870 2.412742 5.888438 4.023342 4.896124 3.268439 4.517387 3.700734 6.362170 1.969135 5.686385 4.776786 4.824702 3.571110 4.567260 4.427953 8.120870 0.000000 7.186914 4.259608 6.848448 0.995505 6.990662 3.622755 5.888371 2.412760 4.896235 4.023424 4.517422 3.268434 6.362276 3.701033 5.686334 1.969146 4.824867 4.776794 4.567344 3.571009 8.120611 4.424112 7.622996 0.000000 C8H8O8 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 0 224.0807999999999 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,11,13,15)(10,12,14,16)/CRV:5.3,6.3,7.3,8.3,10.1,12.1,14.1,16.1/rA:24OOOOO1O1O1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s9;s9;s10s11;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s9;s10;s11;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6733243 0.4369566 0.3335511 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= 6328 NPrTT= 33256 LenC2= 5771 LenP2D= 19812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -909.970623343038 -910.083474038507 -0.112850695469 -910.181763223466 -0.098289184959 -909.282940356628 0.898822866838 -910.342056337994 -1.059115981366 -910.394551199315 -0.052494861321 -910.413632797593 -0.019081598278 -910.414002646311 -0.000369848718 -910.414022582956 -0.000019936645 -910.414026494705 -0.000003911749 -910.414029747122 -0.000003252416 -910.414029856881 -0.000000109760 -910.414029864144 -0.000000007263 -910.414030013985 -0.000000149841 -910.414030022298 -0.000000008313 -910.414030022502 -0.000000000204 -910.414030022505 -0.000000000004 -910.414030022533 -0.000000000028 -910.414030023 18 9.066201707677e+02 -4.467775184733e+03 1.486085343196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 1.97D+02 5.63D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 1.54D+02 2.02D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 5.38D-01 7.93D-02. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 7.27D-04 3.12D-03. 61 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 1.51D-07 3.71D-05. 12 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 4.58D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 6.01D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.768 0.001 95.562 -2.597 0.001 100.366 177.990 0.002 148.059 -6.286 0.023 250.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1241.100S Sun Mar 4 12:18:19 2018 -18.82835 -18.82833 -18.82780 -18.82780 -18.78632 -18.78631 -18.78409 -18.78409 -10.05776 -10.05775 -10.05575 -10.05575 -9.95681 -9.95673 -9.95672 -9.95665 -1.03718 -1.03609 -1.03355 -1.03300 -0.95644 -0.95614 -0.95446 -0.95421 -0.83141 -0.70050 -0.69896 -0.64822 -0.61318 -0.57203 -0.55871 -0.51885 -0.51379 -0.48734 -0.45045 -0.44965 -0.44445 -0.43325 -0.43234 -0.42340 -0.42002 -0.41139 -0.39503 -0.39360 -0.39076 -0.36165 -0.35396 -0.35245 -0.34982 -0.33696 -0.31787 -0.31713 -0.29567 -0.29517 -0.29065 -0.28979 -0.25798 -0.25328 -0.25256 -0.24519 -0.08852 -0.08260 -0.06433 -0.06050 0.01203 0.02333 0.02888 0.03409 0.06082 0.07285 0.09613 0.09720 0.12221 0.13309 0.14371 0.14821 0.15078 0.15764 0.16364 0.17671 0.20632 0.20759 0.22250 0.22671 0.23037 0.25578 0.26204 0.27127 0.31338 0.31641 0.31981 0.32719 0.32937 0.33780 0.35175 0.36837 0.37129 0.38245 0.39562 0.39907 0.42046 0.43267 0.44116 0.45962 0.46806 0.48135 0.49235 0.49508 0.50344 0.50475 0.52349 0.53557 0.56714 0.58527 0.58664 0.60336 0.62519 0.63022 0.64791 0.66458 0.69049 0.70100 0.70252 0.74031 0.74149 0.75637 0.75741 0.78787 0.80757 0.81728 0.81739 0.83499 0.85121 0.85536 0.85672 0.88967 0.90659 0.92091 0.93594 0.95592 1.00659 1.00999 1.01941 1.02727 1.04153 1.08878 1.15826 1.19911 1.21358 1.27315 1.31121 1.51728 1.58327 1.59417 1.60865 1.60895 1.67489 1.67684 1.74812 1.77515 22.27142 22.36802 22.45079 22.46057 22.58477 22.59279 22.61562 22.67852 41.44005 41.44392 41.44790 41.45175 41.50624 41.50937 41.54178 41.54628 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 O O O O O O O O C C C C C C C C H H H H H H H H -0.398946 -0.398911 -0.411496 -0.411498 -0.231912 -0.231936 -0.215043 -0.215058 -0.290895 -0.290860 -0.231929 -0.231849 0.175431 0.175430 0.163074 0.163065 0.339608 0.339598 0.330564 0.330586 0.383150 0.383150 0.388344 0.388333 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 O O O O O O O O C C C C C C C C -0.015796 -0.015760 -0.023152 -0.023166 -0.231912 -0.231936 -0.215043 -0.215058 0.048713 0.048737 0.098634 0.098738 0.175431 0.175430 0.163074 0.163065 0.00000 7.81849240e-05 3.82413050e-01 3.17702493e-05 1.21767801e+02 7.98960695e-04 9.55615502e+01 -2.59734108e+00 7.90312640e-04 1.00366301e+02 -5.7626 -4.3966 0.0006 0.0006 0.0008 7.2613 21.6160 39.9570 42.8548 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 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 21.5807 39.9470 42.8418 66.5273 71.6336 104.8259 106.7257 117.7716 121.4675 160.1349 231.2264 232.8645 309.9706 340.6016 377.2121 401.6235 504.8450 531.5505 555.4785 560.1734 584.3229 593.5812 598.1788 610.6452 628.5763 642.7870 683.6721 684.9547 741.9416 793.1749 797.3045 826.3480 926.5954 978.7648 980.4103 999.8256 1014.3505 1042.9819 1059.5723 1061.8634 1081.6853 1112.8192 1147.2597 1196.5347 1196.5440 1239.1612 1243.0843 1255.1076 1258.1093 1266.0731 1320.4993 1363.5736 1372.2415 1403.5081 1649.5255 1654.0199 1656.6018 1664.4495 3057.6766 3058.9497 3087.6105 3094.4664 3509.0939 3509.1506 3519.2190 3519.4407 8.9712 9.9575 11.0733 9.6470 10.3574 8.0146 7.6863 7.8451 7.4687 6.1978 9.8527 6.7208 8.2167 7.6327 5.5158 4.7875 3.3449 4.5693 2.1504 3.4432 2.3697 2.0855 2.8189 1.7166 1.7298 2.0275 2.6126 2.5450 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