Gaussian 09 GINC-KIMIK2020 CBGUSER 000083442 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:29OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32310.inp" -scrdir="/scratch/" chk=000083442.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000083442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 6 10 7 11 10 11 6 7 8 9 14 15 16 17 18 19 20 21 22 23 12 13 24 25 26 27 28 29 1.4227 1.3671 1.4221 1.3673 1.2235 1.2237 1.5447 1.5434 1.5406 1.5394 1.0979 1.0973 1.0979 1.0974 1.0959 1.0958 1.0955 1.096 1.0958 1.0955 1.4987 1.4987 1.093 1.0929 1.0938 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 7 6 6 6 7 7 8 1 1 1 5 5 14 2 2 2 5 5 16 5 5 5 18 18 19 5 5 5 21 21 22 1 1 3 2 2 4 10 10 10 24 24 25 11 11 11 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 8 9 8 9 9 5 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 12 12 4 13 13 24 25 26 25 26 26 27 28 29 28 29 29 115.7712 115.7851 109.7724 109.6563 110.0755 109.9699 108.6866 108.6594 111.0501 108.8278 109.1461 109.5443 110.2938 107.9094 111.0637 108.6764 109.1818 109.5619 110.4764 107.8029 110.9865 111.1733 111.4918 107.727 107.4875 107.7954 111.1135 111.079 111.5804 107.673 107.4905 107.718 126.0931 109.8548 124.0521 126.071 109.8758 124.0532 109.8002 109.7965 109.3869 110.645 108.5915 108.5888 109.8044 109.7911 109.3778 110.6432 108.5973 108.5951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 7 7 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 10 10 7 7 7 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 5 14 15 3 12 5 16 17 4 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 -179.994 59.3456 -58.19 -0.0037 179.9732 -179.9933 59.4143 -57.9278 -0.0093 179.9807 59.111 179.3472 -62.0209 -179.9729 -59.7366 58.8953 -60.4839 59.7524 178.3843 60.6919 -179.2403 -60.6173 -60.0348 60.033 178.6559 -178.8675 -58.7997 59.8232 61.7453 -178.3669 -58.0522 -177.458 -57.5702 62.7445 -58.6086 61.2792 -178.4062 -178.0547 -58.2131 61.9988 61.6923 -178.466 -58.2542 -57.9608 61.8808 -177.9073 60.9235 -60.9375 179.9958 -119.0991 119.04 -0.0268 60.9289 -60.929 -179.9947 -119.0808 119.0613 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5685 LenP2D= 18946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.47D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00235 0.00241 0.00451 0.00734 0.00784 0.00998 0.01098 0.01398 0.02125 0.02127 0.04246 0.04647 0.04799 0.04802 0.04936 0.05210 0.05411 0.05414 0.05518 0.05538 0.05542 0.05567 0.07070 0.07410 0.07443 0.07467 0.11279 0.11379 0.13662 0.13679 0.14193 0.14845 0.15860 0.15939 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16041 0.16203 0.16355 0.16557 0.20281 0.22007 0.23145 0.24332 0.25000 0.25001 0.25004 0.25361 0.28158 0.28431 0.28562 0.28960 0.31073 0.32517 0.33683 0.33919 0.33956 0.33994 0.34142 0.34144 0.34153 0.34170 0.34214 0.34276 0.34381 0.34472 0.34482 0.34496 0.34527 0.34760 0.36775 0.42110 0.48847 0.51522 0.87137 0.93798 RFO step: Lambda=-3.79606917D-08. 1 2 3 0.00115070 0.00000135 0.00000000 0.00000090 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.81943 2.64514 2.81946 2.64514 2.36459 2.36459 2.91529 2.91527 2.93062 2.93058 2.08949 2.08562 2.08945 2.08561 2.08980 2.08885 2.08588 2.08979 2.08887 2.08590 2.86042 2.86041 2.08591 2.08591 2.07739 2.08592 2.08590 2.07740 2.02601 2.02597 1.92610 1.87635 1.93030 1.93024 1.87625 1.92518 1.88954 1.89458 1.89370 1.94060 1.94387 1.90036 1.88950 1.89445 1.89367 1.94058 1.94395 1.90049 1.93413 1.92562 1.94105 1.88073 1.89480 1.88569 1.93411 1.92590 1.94103 1.88063 1.89482 1.88554 2.14492 1.92776 2.21051 2.14490 1.92774 2.21054 1.92374 1.92316 1.91370 1.87277 1.91498 1.91512 1.92369 1.92319 1.91372 1.87277 1.91489 1.91520 -3.12616 1.04848 -1.01418 -0.01394 3.12847 -3.12600 1.04875 -1.01396 -0.01390 3.12866 1.03516 3.11488 -1.04543 -3.14151 -1.06180 1.06108 -1.03871 1.04101 -3.11930 1.03445 3.11397 -1.04613 -1.03951 1.04001 -3.12009 3.14097 -1.06269 1.06039 1.05323 3.13479 -1.05617 -3.12606 -1.04450 1.04772 -1.05281 1.02874 3.12097 -3.12668 -1.04509 1.04711 1.05264 3.13423 -1.05676 -1.05327 1.02833 3.12052 1.02910 -1.03456 3.13896 -2.11165 2.10789 -0.00178 1.03079 -1.03285 3.14053 -2.10979 2.10975 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00008 0.00008 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00006 0.00007 -0.00006 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00010 0.00010 0.00000 0.00000 0.00005 0.00000 0.00000 0.00005 0.00004 0.00004 -0.00002 0.00004 -0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00005 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00008 -0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00008 -0.00002 -0.00003 0.00039 0.00047 0.00045 -0.00003 -0.00010 0.00032 0.00037 0.00034 -0.00002 -0.00009 0.00060 0.00052 0.00052 0.00059 0.00052 0.00052 0.00059 0.00052 0.00052 -0.00007 -0.00010 -0.00010 -0.00010 -0.00013 -0.00013 -0.00011 -0.00014 -0.00014 -0.00016 -0.00015 -0.00012 -0.00016 -0.00015 -0.00013 -0.00013 -0.00012 -0.00010 -0.00016 -0.00015 -0.00012 -0.00013 -0.00012 -0.00009 -0.00013 -0.00012 -0.00009 -0.00004 -0.00015 -0.00008 -0.00012 -0.00023 -0.00016 0.00003 -0.00008 -0.00002 -0.00004 -0.00016 -0.00009 0.00007 -0.00006 0.00008 -0.00005 0.00007 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00006 0.00006 -0.00004 0.00002 -0.00003 -0.00003 0.00001 -0.00005 -0.00005 0.00001 0.00002 0.00007 0.00000 -0.00004 -0.00009 0.00005 0.00001 0.00007 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00008 -0.00003 0.00005 0.00007 0.00002 -0.00004 -0.00006 -0.00003 0.00005 0.00006 0.00003 0.00168 0.00172 0.00174 -0.00017 -0.00004 0.00123 0.00129 0.00132 0.00000 -0.00012 -0.00020 -0.00028 -0.00022 -0.00022 -0.00030 -0.00024 -0.00022 -0.00030 -0.00024 0.00098 0.00085 0.00090 0.00100 0.00088 0.00093 0.00103 0.00090 0.00095 -0.00026 -0.00027 -0.00028 -0.00023 -0.00024 -0.00024 -0.00027 -0.00028 -0.00029 -0.00023 -0.00025 -0.00026 -0.00030 -0.00032 -0.00033 -0.00026 -0.00027 -0.00029 -0.00063 -0.00063 -0.00058 -0.00050 -0.00050 -0.00045 -0.00020 -0.00019 -0.00017 -0.00032 -0.00032 -0.00030 0.00015 -0.00012 0.00015 -0.00011 0.00004 0.00004 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00000 0.00003 0.00000 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00017 0.00017 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00005 0.00009 0.00009 0.00004 0.00001 -0.00002 -0.00005 0.00001 0.00001 -0.00005 -0.00008 0.00006 -0.00003 0.00009 0.00001 -0.00005 -0.00009 0.00007 -0.00003 0.00008 0.00002 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00005 0.00002 -0.00005 -0.00003 0.00001 0.00000 0.00005 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00007 -0.00008 0.00013 0.00006 -0.00002 -0.00003 -0.00005 -0.00008 0.00013 0.00004 0.00000 0.00208 0.00219 0.00219 -0.00020 -0.00015 0.00155 0.00166 0.00165 -0.00002 -0.00021 0.00039 0.00024 0.00030 0.00037 0.00022 0.00027 0.00037 0.00022 0.00028 0.00091 0.00075 0.00081 0.00090 0.00075 0.00080 0.00091 0.00076 0.00081 -0.00042 -0.00042 -0.00040 -0.00039 -0.00039 -0.00037 -0.00040 -0.00041 -0.00039 -0.00039 -0.00039 -0.00038 -0.00043 -0.00044 -0.00043 -0.00039 -0.00039 -0.00038 -0.00067 -0.00078 -0.00066 -0.00062 -0.00073 -0.00061 -0.00017 -0.00027 -0.00019 -0.00037 -0.00048 -0.00039 2.81958 2.64502 2.81962 2.64502 2.36463 2.36463 2.91527 2.91527 2.93063 2.93061 2.08952 2.08562 2.08947 2.08560 2.08983 2.08887 2.08591 2.08982 2.08889 2.08591 2.86059 2.86058 2.08589 2.08591 2.07744 2.08591 2.08589 2.07745 2.02610 2.02606 1.92614 1.87636 1.93028 1.93020 1.87626 1.92518 1.88949 1.89449 1.89376 1.94057 1.94397 1.90037 1.88946 1.89436 1.89374 1.94056 1.94402 1.90050 1.93415 1.92557 1.94105 1.88074 1.89478 1.88574 1.93413 1.92585 1.94100 1.88064 1.89481 1.88559 2.14495 1.92776 2.21048 2.14493 1.92774 2.21051 1.92374 1.92309 1.91362 1.87290 1.91503 1.91511 1.92367 1.92314 1.91364 1.87290 1.91493 1.91520 -3.12409 1.05066 -1.01199 -0.01413 3.12832 -3.12445 1.05041 -1.01231 -0.01392 3.12845 1.03556 3.11512 -1.04513 -3.14115 -1.06158 1.06135 -1.03834 1.04123 -3.11903 1.03535 3.11473 -1.04532 -1.03861 1.04076 -3.11929 -3.14130 -1.06193 1.06120 1.05281 3.13437 -1.05658 -3.12645 -1.04490 1.04735 -1.05321 1.02834 3.12058 -3.12707 -1.04548 1.04673 1.05220 3.13379 -1.05718 -1.05366 1.02793 3.12014 1.02842 -1.03534 3.13829 -2.11227 2.10716 -0.00239 1.03062 -1.03313 3.14034 -2.11016 2.10927 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000011 0.004802 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234056e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 6 10 7 11 10 11 6 7 8 9 14 15 16 17 18 19 20 21 22 23 12 13 24 25 26 27 28 29 1.492 1.3997 1.492 1.3997 1.2513 1.2513 1.5427 1.5427 1.5508 1.5508 1.1057 1.1037 1.1057 1.1037 1.1059 1.1054 1.1038 1.1059 1.1054 1.1038 1.5137 1.5137 1.1038 1.1038 1.0993 1.1038 1.1038 1.0993 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 7 6 6 6 7 7 8 1 1 1 5 5 14 2 2 2 5 5 16 5 5 5 18 18 19 5 5 5 21 21 22 1 1 3 2 2 4 10 10 10 24 24 25 11 11 11 27 27 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 8 9 8 9 9 5 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 12 12 4 13 13 24 25 26 25 26 26 27 28 29 28 29 29 116.0818 116.0795 110.3572 107.5071 110.5983 110.5948 107.5012 110.3044 108.2626 108.5513 108.5011 111.188 111.3758 108.8826 108.2606 108.5437 108.4993 111.1873 111.3801 108.8898 110.8175 110.3298 111.2143 107.7577 108.5641 108.0423 110.8164 110.3458 111.2126 107.7519 108.565 108.0334 122.8946 110.4524 126.653 122.8939 110.4515 126.6546 110.2224 110.1887 109.6472 107.302 109.7202 109.7285 110.2196 110.1908 109.6481 107.3019 109.7154 109.7331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 11 11 11 7 7 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 6 6 6 10 10 7 7 7 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:29OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466474 0.000000 2.310176 4.962502 0.000000 4.941477 2.310244 6.662545 0.000000 2.447158 2.445802 4.249093 4.247716 0.000000 1.422666 2.937087 2.722215 4.909700 1.544658 0.000000 2.921840 1.422073 4.906508 2.722036 1.543376 2.526047 0.000000 3.787483 2.932194 5.127549 4.910358 1.540575 2.521956 2.525761 0.000000 2.939265 3.774648 4.914265 5.105743 1.539414 2.527490 2.504843 2.502139 0.000000 1.367124 4.470798 1.223547 5.920082 3.709179 2.363104 4.190605 4.883960 4.205787 0.000000 4.462644 1.367299 5.936600 1.223700 3.707999 4.202064 2.362925 4.199592 4.866993 5.373048 0.000000 2.346663 5.367824 2.407627 6.336591 4.779757 3.669277 4.989870 6.127350 5.013057 1.498681 6.026997 0.000000 5.371403 2.347082 6.373132 2.407748 4.778872 5.009535 3.669121 5.004602 6.113961 6.043489 1.498656 6.766618 0.000000 2.058486 3.938277 2.681097 5.976251 2.173904 1.097850 3.479853 2.750977 2.758470 2.629510 5.247425 4.001854 5.989126 0.000000 2.062061 2.624355 2.669590 4.760614 2.183073 1.097312 2.784888 2.755324 3.485007 2.625797 3.846399 4.001847 4.352729 1.774903 0.000000 3.919802 2.056110 5.971991 2.679859 2.173036 3.480295 1.097897 2.758610 2.722849 5.232414 2.627509 5.962111 3.999396 4.317255 3.788345 0.000000 2.596596 2.062078 4.741618 2.666348 2.184345 2.775794 1.097424 3.485570 2.745006 3.819983 2.624315 4.318056 4.001260 3.776194 3.151516 1.773830 0.000000 4.103131 3.947696 5.149311 5.981989 2.187136 2.787324 3.488389 1.095859 2.739142 5.057718 5.254832 6.368595 5.997142 2.563717 3.126683 3.755314 4.337927 0.000000 4.620017 3.270942 6.162716 4.879441 2.189421 3.487587 2.761737 1.095776 2.763775 5.817473 4.336850 6.962439 5.222510 3.767870 3.761113 2.540597 3.770017 1.769995 0.000000 4.090838 2.645756 5.114481 4.787855 2.193172 2.764926 2.808016 1.095461 3.473441 5.035131 3.870361 6.353791 4.371074 3.088837 2.544273 3.156454 3.817051 1.767037 1.770446 0.000000 3.951278 4.080992 5.985520 5.118970 2.187777 3.491168 2.768322 2.735535 1.095953 5.258420 5.030169 6.000747 6.341540 3.759089 4.337998 2.529481 3.117983 3.058002 2.542282 3.760467 0.000000 3.288161 4.613282 4.892327 6.144940 2.187214 2.767211 3.473720 2.767052 1.095781 4.354357 5.806485 5.245075 6.957007 2.544437 3.771476 3.743041 3.751246 2.549865 3.141783 3.770855 1.769466 0.000000 2.648271 4.080064 4.784144 5.089340 2.193309 2.805084 2.747038 3.474286 1.095540 3.870291 5.018244 4.374887 6.342599 3.146946 3.815447 3.057372 2.530685 3.765161 3.767262 4.343822 1.767210 1.769640 0.000000 2.621011 5.839616 3.101969 6.731611 4.890777 3.965953 5.203985 6.295533 4.779115 2.133148 6.543976 1.092961 7.453305 4.179204 4.547128 6.070769 4.480037 6.465125 7.056979 6.696876 5.729837 4.933550 4.001381 0.000000 2.621031 5.031982 3.101568 5.655601 4.890580 3.965671 4.753956 6.295373 5.230962 2.133047 5.463483 1.092887 6.194488 4.547084 4.184000 5.693047 3.950137 6.710873 7.049430 6.460382 6.121965 5.669019 4.543174 1.797571 0.000000 3.283590 6.241217 2.546938 7.242085 5.728968 4.479831 5.990972 6.991801 6.011903 2.128530 6.874695 1.093771 7.462130 4.680116 4.677190 6.995213 5.358854 7.160948 7.887326 7.140642 7.029490 6.147600 5.413247 1.775715 1.775625 0.000000 5.849479 2.621478 6.779981 3.101903 4.890139 5.229871 3.965818 4.770333 6.280774 6.569597 2.133035 7.462129 1.092769 6.106995 4.521925 4.176239 4.546571 5.726192 4.908127 3.999804 6.434481 7.051022 6.684446 8.130682 7.001116 8.159604 0.000000 5.041931 2.621322 5.698029 3.101719 4.889746 4.774093 3.965443 5.221321 6.288525 5.487675 2.132939 6.205742 1.092863 5.720844 3.981779 4.544877 4.184529 6.118645 5.646694 4.533263 6.691197 7.051138 6.457891 7.005345 5.654597 6.784044 1.797373 0.000000 6.239292 3.283863 7.273131 2.546852 5.727861 6.007580 4.479533 6.004054 6.975829 6.884596 2.128388 7.453114 1.093765 7.018697 5.390974 4.677697 4.675686 7.025764 6.125712 5.411209 7.131170 7.878882 7.125706 8.140244 6.763631 8.129695 1.775618 1.775670 0.000000 0.9168600 0.4631319 0.3760311 -10.02912 -9.95000 -9.94929 -9.93016 -9.90130 -9.90114 -9.88968 -9.88939 -1.03491 -1.03303 -0.95443 -0.95239 -0.76819 -0.70658 -0.69596 -0.63647 -0.63408 -0.62997 -0.53103 -0.52914 -0.49404 -0.45718 -0.45668 -0.43859 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22.38887 22.47591 22.58437 22.61113 22.61934 22.62654 22.64270 22.67978 41.50716 41.51360 41.52167 41.52937 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 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 -18.81015 -18.80964 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85937 0.94625 0.87224 1.13779 1.13073 1.19570 0.30059 0.28864 0.37480 1.13229 0.85937 0.94618 0.87234 1.13736 1.13192 1.19511 0.30015 0.28952 0.37395 1.13249 0.85920 0.97576 0.84257 1.13895 1.16139 1.09641 0.38502 0.40608 0.22782 1.13249 0.85920 0.97573 0.84263 1.13999 1.15933 1.09740 0.38698 0.40555 0.22663 1.17434 0.81397 0.72504 0.49371 0.85353 0.86133 0.86778 0.01864 -0.00142 -0.01347 1.17432 0.81412 0.74471 0.61536 0.91123 0.87316 0.83765 0.13654 0.11284 0.08528 1.17432 0.81412 0.74483 0.61527 0.90968 0.87661 0.83602 0.13622 0.11460 0.08397 1.17421 0.81426 0.72375 0.70481 0.91743 0.90521 0.90148 0.20628 0.20076 0.18447 1.17421 0.81425 0.72371 0.70419 0.91835 0.90591 0.90024 0.20875 0.20167 0.18219 1.17458 0.81404 0.81145 0.18998 0.77490 0.79240 0.90152 0.10775 0.10348 0.05547 1.17458 0.81404 0.81139 0.19039 0.77519 0.79027 0.90317 0.10800 0.10471 0.05449 1.17413 0.81429 0.72826 0.70287 0.93814 0.91941 0.90725 0.20664 0.19188 0.18475 1.17413 0.81429 0.72828 0.70269 0.93723 0.92073 0.90689 0.20591 0.19297 0.18455 0.51729 0.25343 0.51514 0.23334 0.51745 0.25357 0.51507 0.23223 0.51408 0.26833 0.51357 0.26778 0.51272 0.24835 0.51408 0.26813 0.51371 0.26754 0.51276 0.24854 0.50805 0.24706 0.50789 0.24559 0.50841 0.24647 0.50814 0.24698 0.50792 0.24569 0.50843 0.24653 -0.0194 1.3797 0.0044 1.3799 -85.1519 -72.3360 -83.7170 -0.1264 -15.4508 -0.1002 -4.7503 8.0657 -3.3154 -0.1264 -15.4508 -0.1002 -1.1745 -16.9468 0.1244 0.4314 1.4896 -0.3269 0.0073 2.2112 0.2754 24.9906 -2467.4192 -1179.5452 -495.1290 -0.0387 -154.9989 -0.1455 0.0045 7.4388 -0.0228 -568.5202 -539.0856 -289.4040 -0.4107 -4.2111 -0.2568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:29OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472333 0.000000 2.329690 4.923862 0.000000 4.924174 2.329681 6.606002 0.000000 2.459369 2.459346 4.264379 4.264311 0.000000 1.491979 2.914024 2.750584 4.904916 1.542703 0.000000 2.914491 1.491996 4.905204 2.750527 1.542694 2.532913 0.000000 3.810527 2.926157 5.144910 4.926556 1.550818 2.494871 2.543237 0.000000 2.925765 3.810435 4.926447 5.144713 1.550796 2.543280 2.494752 2.545410 0.000000 1.399747 4.480619 1.251286 5.891068 3.757968 2.453902 4.210329 4.944809 4.232601 0.000000 4.480700 1.399746 5.890768 1.251285 3.757930 4.209889 2.453885 4.232934 4.944671 5.373867 0.000000 2.393989 5.400841 2.473510 6.315587 4.838338 3.779965 5.014771 6.198053 5.042656 1.513667 6.045690 0.000000 5.400758 2.393972 6.314998 2.473522 4.838301 5.014204 3.779951 5.043138 6.197932 6.045467 1.513663 6.790834 0.000000 2.120922 3.928662 2.711875 5.987141 2.198993 1.105711 3.504485 2.750788 2.801317 2.722493 5.266483 4.114278 5.994228 0.000000 2.118752 2.568847 2.694087 4.716103 2.199810 1.103664 2.795644 2.752384 3.514195 2.706557 3.805013 4.096103 4.309484 1.797372 0.000000 3.929280 2.120822 5.987437 2.711937 2.198958 3.504449 1.105687 2.800775 2.751064 5.267055 2.722456 5.995097 4.114127 4.366366 3.808284 0.000000 2.569811 2.118737 4.716957 2.693818 2.199850 2.796027 1.103656 3.514202 2.751976 3.806010 2.706412 4.310575 4.096053 3.808842 3.154409 1.797427 0.000000 4.119989 3.934828 5.151055 6.003821 2.201588 2.743401 3.510223 1.105872 2.802729 5.110463 5.282948 6.436447 6.015926 2.534710 3.108329 3.814265 4.370656 0.000000 4.639614 3.312028 6.185283 4.940788 2.194997 3.470399 2.791775 1.105372 2.783873 5.877046 4.424207 7.028220 5.325037 3.768438 3.773748 2.593959 3.814022 1.786182 0.000000 4.126714 2.583744 5.151161 4.740829 2.205053 2.749912 2.806086 1.103800 3.515509 5.111060 3.832427 6.433804 4.344888 3.113101 2.545461 3.159786 3.818643 1.794035 1.787737 0.000000 3.934355 4.119876 6.003682 5.150552 2.201552 3.510246 2.742956 2.802919 1.105868 5.282527 5.110213 6.015263 6.436335 3.814824 4.370604 2.534661 3.107270 3.165014 2.585401 3.814082 0.000000 3.311959 4.639751 4.941183 6.185220 2.195190 2.792348 3.470437 2.783924 1.105384 4.424241 5.877110 5.324801 7.028351 2.595123 3.814705 3.768563 3.773654 2.585241 3.119349 3.807483 1.786122 0.000000 2.582981 4.126544 4.740280 5.151128 2.205019 2.805839 2.750030 3.515505 1.103809 3.831666 5.110904 4.343991 6.433537 3.160136 3.818246 3.113992 2.545260 3.813840 3.807472 4.376873 1.794048 1.787653 0.000000 2.660285 5.875313 3.183150 6.715830 4.944492 4.079445 5.216091 6.365887 4.800668 2.159785 6.574269 1.103814 7.490935 4.303438 4.644094 6.093051 4.464883 6.540563 7.113705 6.777451 5.731433 5.012444 3.961193 0.000000 2.662164 5.066256 3.181700 5.615954 4.933390 4.072949 4.762291 6.352192 5.233417 2.159360 5.476966 1.103817 6.231528 4.654721 4.280592 5.696916 3.920034 6.767246 7.100238 6.524639 6.098473 5.722236 4.491382 1.778074 0.000000 3.337038 6.269990 2.630450 7.211450 5.794919 4.592768 6.021740 7.071255 6.051749 2.149099 6.879993 1.099310 7.467407 4.797700 4.776834 7.033479 5.353917 7.236894 7.962815 7.232557 7.056536 6.240027 5.388863 1.801604 1.801698 0.000000 5.876278 2.660966 6.716598 3.182611 4.945328 5.216709 4.079878 4.802046 6.366588 6.575224 2.159752 7.491940 1.103822 6.093351 4.465199 4.303227 4.644451 5.733152 5.013378 3.963053 6.541146 7.114776 6.777982 8.173563 7.045695 8.172160 0.000000 5.065666 2.661425 5.614719 3.182251 4.932481 4.760820 4.072489 5.232743 6.351280 5.476323 2.159377 6.231462 1.103809 5.694964 3.917962 4.654173 4.280585 6.097957 5.721393 4.490945 6.766379 7.099507 6.523709 7.044737 5.715445 6.788028 1.778073 0.000000 6.269333 3.337036 7.210055 2.630490 5.794882 6.020871 4.592758 6.052519 7.071120 6.878971 2.149109 7.466458 1.099313 7.032381 5.352459 4.797910 4.776442 7.057428 6.240748 5.390106 7.236917 7.962910 7.232119 8.170237 6.787028 8.118781 1.801561 1.801746 0.000000 0.8827413 0.4635110 0.3746372 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= 159 159 160 160 160 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6105 NPrTT= 30702 LenC2= 5679 LenP2D= 18888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.70D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.269082334152 -652.214490479759 0.054591854393 -652.502504826153 -0.288014346394 -652.438428560268 0.064076265884 -652.606330756085 -0.167902195817 -652.646649827819 -0.040319071734 -652.647152760970 -0.000502933151 -652.647163644765 -0.000010883795 -652.647227840258 -0.000064195493 -652.647226015734 0.000001824524 -652.647228441603 -0.000002425869 -652.647228438566 0.000000003037 -652.647228451464 -0.000000012898 -652.647228451751 -0.000000000287 -652.647228451819 -0.000000000067 -652.647228451816 0.000000000003 -652.647228452 16 6.504058773602e+02 -3.228785050250e+03 1.074609912784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.62908050e-03 5.42833942e-01 1.74733443e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004477450 -0.002499103 -0.023321810 0.003776315 -0.003025820 0.023771769 0.007519079 0.005520260 0.042712542 -0.006819571 0.004711444 -0.042787924 -0.000797436 -0.003400179 -0.001436859 -0.017428385 0.023490948 0.023173814 0.016416330 0.022254026 -0.022889562 0.002773196 -0.004559704 0.005042275 -0.000917878 -0.003393845 -0.004643970 0.008457319 -0.018290850 -0.033321581 -0.008759934 -0.017524707 0.033484919 0.005580445 -0.005269662 0.000220002 -0.005521357 -0.005345239 -0.000327018 0.003576049 0.004139081 0.004329828 -0.002497085 -0.002125661 0.005042019 -0.003392829 0.004298679 -0.004411370 0.002755409 -0.002082183 -0.004742603 0.004822013 0.004311596 0.001890196 -0.003913245 0.002723314 -0.003555586 -0.003033653 -0.003677818 0.004280397 -0.004889927 0.004026572 -0.001755410 0.004060148 0.003085236 0.003261385 0.002977391 -0.003776906 -0.004184803 -0.000680821 0.002063414 -0.007935146 -0.004293718 -0.001686099 -0.006861371 0.003006414 -0.002318864 0.001908810 0.000492255 0.002294790 0.007988390 0.004192170 -0.001566328 0.006964295 -0.002981242 -0.002376392 -0.001895628 0.042787924 0.011553825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.659747078531 -652.659768395677 -0.000021317146 -652.659768420032 -0.000000024355 -652.659768508070 -0.000000088038 -652.659768574092 -0.000000066022 -652.659768583894 -0.000000009802 -652.659768584139 -0.000000000245 -652.659768584147 -0.000000000009 -652.659768584 8 6.495888762079e+02 -3.210488321275e+03 1.066175375479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.804992 -18.804991 -18.760696 -18.760696 -10.031100 -10.031098 -9.952664 -9.952651 -9.932280 -9.909808 -9.909807 -9.892563 -9.892549 -1.007560 -1.005878 -0.931102 -0.928460 -0.763288 -0.697581 -0.689937 -0.633198 -0.627506 -0.626144 -0.519552 -0.518065 -0.487991 -0.447971 -0.445203 -0.433782 -0.431837 -0.416211 -0.410145 -0.393935 -0.393405 -0.379416 -0.376596 -0.363628 -0.363563 -0.348987 -0.345145 -0.328219 -0.324402 -0.324109 -0.313143 -0.301745 -0.301287 -0.285181 -0.259697 -0.254275 -0.227258 -0.227057 -0.045833 -0.045623 0.044898 0.051972 0.075275 0.098180 0.103475 0.106960 0.107200 0.125943 0.127933 0.137018 0.142461 0.149830 0.152175 0.159793 0.160315 0.167881 0.168199 0.171446 0.173787 0.178052 0.189922 0.198509 0.204724 0.210819 0.211946 0.237561 0.239892 0.251902 0.256714 0.257006 0.267437 0.269883 0.278444 0.280559 0.285505 0.293646 0.304158 0.339975 0.361710 0.363336 0.376171 0.376256 0.379367 0.384609 0.411221 0.430942 0.453747 0.461329 0.486934 0.495221 0.529470 0.529626 0.546136 0.556865 0.569639 0.604702 0.639896 0.661520 0.689128 0.698391 0.710217 0.748623 0.813926 0.833545 0.843909 0.857003 0.863607 0.873607 0.894581 0.904716 0.948416 0.957001 0.985266 0.998834 1.038233 1.043959 1.053882 1.084620 1.091735 1.092797 1.102767 1.114053 1.140185 1.157588 1.159616 1.179092 1.214504 1.255296 1.292611 1.300656 1.348993 1.358735 1.627355 1.628873 1.713325 1.724205 22.367048 22.373885 22.466402 22.581130 22.601780 22.605884 22.617297 22.639105 22.672877 41.498805 41.504213 41.519205 41.523463 29.115930 29.115934 29.117287 29.117290 15.958165 15.958338 15.957488 15.958746 15.959201 15.954887 15.954894 15.955704 15.956962 2.475514 2.497534 2.790494 2.835886 1.468582 1.543347 1.501431 1.504212 1.527717 1.430994 1.794781 1.782121 1.510767 1.250251 1.263984 1.546587 1.563396 1.472862 1.355564 1.624155 1.681106 1.157373 1.175727 1.361850 1.262506 1.310348 1.097203 1.533812 1.423537 1.627917 2.216439 1.425001 1.438182 1.852670 2.260277 2.272738 2.438419 2.438327 2.266143 2.263603 1.965624 2.154934 1.243333 1.290273 1.273225 1.145427 1.182100 1.525773 1.209357 0.993604 1.274850 1.417854 1.355232 1.250928 1.126785 1.485581 1.294367 1.056538 1.404313 1.419564 1.133248 1.429116 2.041861 1.653737 1.862557 1.639317 1.265518 1.267600 1.147068 1.134192 1.686830 1.442137 1.474158 1.337025 1.361456 1.408846 1.796920 1.271368 1.568874 1.553588 2.715290 2.366404 2.308623 2.211753 1.958024 2.602216 1.559176 1.670642 2.913956 3.397247 2.311167 2.153991 2.037016 1.975071 2.015532 2.601797 2.751022 2.359669 2.566726 2.676426 2.437637 2.408811 2.740645 2.942891 2.909049 2.805235 2.995352 2.828126 2.765181 2.938285 3.170668 3.088627 2.834600 3.017058 2.606837 2.583983 2.630729 2.668192 2.700974 2.675889 2.765772 2.660179 2.682777 2.571041 2.631098 2.593443 2.929602 2.852355 2.805140 2.908802 2.921772 3.435932 5.070925 5.125215 5.215578 5.120461 57.405105 57.405040 57.402827 57.398702 57.390592 57.387148 57.395088 57.399107 57.382327 105.851353 105.848478 105.845157 105.844287 6.495888762079D+02 PT1168.600S 2017-06-15T06:46:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.238403 -0.238198 -0.225695 -0.225931 0.206552 -0.305213 -0.305622 -0.732659 -0.733485 0.274438 0.273764 -0.767613 -0.767676 0.229279 0.251519 0.228981 0.252704 0.217594 0.218647 0.238929 0.217790 0.218749 0.238700 0.244887 0.246524 0.245119 0.244882 0.246394 0.245042 0.00000 -10.03110 -9.95266 -9.95265 -9.93228 -9.90981 -9.90981 -9.89256 -9.89255 -1.00756 -1.00588 -0.93110 -0.92846 -0.76329 -0.69758 -0.68994 -0.63320 -0.62751 -0.62614 -0.51955 -0.51806 -0.48799 -0.44797 -0.44520 -0.43378 -0.43184 -0.41621 -0.41014 -0.39394 -0.39341 -0.37942 -0.37660 -0.36363 -0.36356 -0.34899 -0.34515 -0.32822 -0.32440 -0.32411 -0.31314 -0.30174 -0.30129 -0.28518 -0.25970 -0.25428 -0.22726 -0.22706 -0.04583 -0.04562 0.04490 0.05197 0.07528 0.09818 0.10348 0.10696 0.10720 0.12594 0.12793 0.13702 0.14246 0.14983 0.15218 0.15979 0.16032 0.16788 0.16820 0.17145 0.17379 0.17805 0.18992 0.19851 0.20472 0.21082 0.21195 0.23756 0.23989 0.25190 0.25671 0.25701 0.26744 0.26988 0.27844 0.28056 0.28550 0.29365 0.30416 0.33998 0.36171 0.36334 0.37617 0.37626 0.37937 0.38461 0.41122 0.43094 0.45375 0.46133 0.48693 0.49522 0.52947 0.52963 0.54614 0.55687 0.56964 0.60470 0.63990 0.66152 0.68913 0.69839 0.71022 0.74862 0.81393 0.83354 0.84391 0.85700 0.86361 0.87361 0.89458 0.90472 0.94842 0.95700 0.98527 0.99883 1.03823 1.04396 1.05388 1.08462 1.09173 1.09280 1.10277 1.11405 1.14019 1.15759 1.15962 1.17909 1.21450 1.25530 1.29261 1.30066 1.34899 1.35874 1.62736 1.62887 1.71333 1.72420 22.36705 22.37389 22.46640 22.58113 22.60178 22.60588 22.61730 22.63910 22.67288 41.49881 41.50421 41.51921 41.52346 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 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 -18.80499 -18.80499 -18.76070 -18.76070 -10.03110 -10.03110 -9.95266 -9.95265 -9.93228 -9.90981 -9.90981 -9.89256 -9.89255 -1.00756 -1.00588 -0.93110 -0.92846 -0.76329 -0.69758 -0.68994 -0.63320 -0.62751 -0.62614 -0.51955 -0.51806 -0.48799 -0.44797 -0.44520 -0.43378 -0.43184 -0.41621 -0.41014 -0.39394 -0.39341 -0.37942 -0.37660 -0.36363 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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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85931 0.94979 0.89652 1.13019 1.11413 1.17286 0.32510 0.30901 0.39084 1.13240 0.85931 0.94979 0.89652 1.13070 1.11456 1.17191 0.32567 0.30930 0.38999 1.13254 0.85916 0.97722 0.85775 1.13967 1.16538 1.06928 0.39992 0.41611 0.22993 1.13254 0.85916 0.97722 0.85775 1.13913 1.16479 1.07043 0.39980 0.41594 0.23022 1.17436 0.81398 0.72605 0.49609 0.85339 0.86009 0.86278 0.01526 -0.00127 -0.01483 1.17444 0.81408 0.74670 0.63704 0.89625 0.85975 0.82039 0.13552 0.11988 0.08568 1.17444 0.81408 0.74672 0.63699 0.89666 0.86170 0.81802 0.13588 0.12065 0.08456 1.17425 0.81427 0.72253 0.71382 0.91161 0.90127 0.89491 0.20472 0.20158 0.18216 1.17425 0.81427 0.72253 0.71384 0.91167 0.90193 0.89420 0.20476 0.20254 0.18122 1.17469 0.81405 0.81351 0.21872 0.75795 0.77657 0.88836 0.11135 0.10527 0.04403 1.17469 0.81405 0.81351 0.21872 0.75778 0.77556 0.88955 0.11152 0.10565 0.04346 1.17417 0.81432 0.72670 0.71608 0.93360 0.91499 0.89687 0.20787 0.19286 0.17852 1.17417 0.81432 0.72671 0.71608 0.93366 0.91575 0.89605 0.20790 0.19347 0.17788 0.51274 0.25850 0.51080 0.23493 0.51275 0.25849 0.51080 0.23495 0.51018 0.27752 0.51000 0.27496 0.50876 0.25151 0.51018 0.27753 0.50999 0.27494 0.50876 0.25148 0.50332 0.25024 0.50311 0.24838 0.50546 0.24818 0.50332 0.25023 0.50311 0.24838 0.50546 0.24818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.280135 -0.280151 -0.246973 -0.246982 0.214092 -0.289727 -0.289680 -0.721127 -0.721205 0.295489 0.295504 -0.755991 -0.755988 0.228766 0.254270 0.228763 0.254249 0.212305 0.215036 0.239726 0.212290 0.215065 0.239763 0.246441 0.248516 0.246366 0.246450 0.248506 0.246364 0.00000 -4.37457105e-04 5.05623747e-01 -2.61317863e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 1.2852 -0.0066 1.2852 -84.3967 -72.1021 -82.9669 -0.0961 -16.1672 -0.0682 -4.5748 7.7198 -3.1450 -0.0961 -16.1672 -0.0682 0.7684 -17.5247 0.0023 0.5065 -2.2866 0.0747 -0.0422 1.7860 0.1592 28.3944 -2437.1868 -1218.7205 -513.2193 -1.4044 -150.7538 -0.4051 1.6744 10.4174 1.9560 -565.3991 -534.1593 -297.4668 -0.1183 -5.5155 -0.0951 0 -652.6597686 5.578E-9 2.114E-5 -3.4012598,5.7394549,-2.3381951,-0.0714305,-12.0199169,-0.0507157 C01 [X(C9H16O4)] -0.0004375 0.5056237 -0.0026132 @ 0.000046655 0.000014136 -0.000001979 -0.000039436 0.000007402 0.000000395 0.000022457 -0.000008722 0.000065583 -0.000022333 -0.000009418 -0.000065567 0.000002673 -0.000001327 -0.000001581 -0.000022032 -0.000012063 0.000005346 0.000016602 -0.000009215 -0.000004751 0.000005209 -0.000006593 0.000005229 -0.000003144 -0.000001457 -0.000009557 -0.000058866 0.000014219 -0.000075981 0.000049127 0.000021640 0.000078920 0.000018306 -0.000018851 -0.000034363 -0.000014133 -0.000023002 0.000032918 0.000006979 0.000008703 -0.000007996 0.000015517 0.000002083 0.000005515 -0.000005941 0.000006038 0.000006663 -0.000011251 0.000001328 -0.000003641 0.000007504 0.000002842 0.000001021 0.000001461 0.000001778 -0.000000018 0.000002689 -0.000004725 0.000003820 -0.000008820 0.000003773 -0.000001016 -0.000002643 0.000000852 0.000000039 -0.000004169 -0.000004260 -0.000000219 -0.000013955 0.000004211 -0.000007000 -0.000009227 0.000000214 -0.000000510 -0.000001362 0.000001674 -0.000003421 0.000011441 0.000005048 0.000006220 0.000008911 0.000002352 0.000002354 0.000001782 0.000001339 0.000003577 172.09389999999996 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:29OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000083442 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:29OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-413.inp" -scrdir="/scratch/" chk=000083442-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 000083442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000032 0.075166 0.031486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.929657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.0642971863 162 376 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:29OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472333 0.000000 2.329691 4.923862 0.000000 4.924174 2.329680 6.606002 0.000000 2.459369 2.459345 4.264379 4.264311 0.000000 1.491979 2.914024 2.750583 4.904916 1.542703 0.000000 2.914490 1.491995 4.905203 2.750527 1.542694 2.532913 0.000000 3.810527 2.926158 5.144909 4.926556 1.550818 2.494871 2.543237 0.000000 2.925764 3.810435 4.926447 5.144712 1.550796 2.543280 2.494752 2.545410 0.000000 1.399748 4.480619 1.251287 5.891068 3.757968 2.453902 4.210328 4.944809 4.232601 0.000000 4.480700 1.399746 5.890769 1.251285 3.757931 4.209889 2.453885 4.232935 4.944672 5.373867 0.000000 2.393989 5.400841 2.473511 6.315587 4.838337 3.779964 5.014770 6.198053 5.042655 1.513667 6.045690 0.000000 5.400758 2.393972 6.314998 2.473522 4.838301 5.014204 3.779951 5.043138 6.197932 6.045467 1.513663 6.790834 0.000000 2.120922 3.928662 2.711875 5.987140 2.198993 1.105711 3.504485 2.750788 2.801316 2.722493 5.266483 4.114278 5.994228 0.000000 2.118752 2.568847 2.694087 4.716103 2.199810 1.103664 2.795644 2.752385 3.514195 2.706558 3.805014 4.096103 4.309484 1.797372 0.000000 3.929279 2.120822 5.987436 2.711937 2.198958 3.504448 1.105688 2.800774 2.751064 5.267054 2.722457 5.995096 4.114127 4.366366 3.808284 0.000000 2.569811 2.118737 4.716957 2.693817 2.199850 2.796027 1.103655 3.514202 2.751976 3.806010 2.706413 4.310575 4.096053 3.808842 3.154409 1.797427 0.000000 4.119989 3.934828 5.151054 6.003821 2.201588 2.743401 3.510223 1.105872 2.802729 5.110463 5.282949 6.436446 6.015927 2.534710 3.108329 3.814264 4.370656 0.000000 4.639614 3.312028 6.185283 4.940788 2.194997 3.470399 2.791776 1.105372 2.783872 5.877046 4.424208 7.028220 5.325038 3.768438 3.773748 2.593959 3.814022 1.786182 0.000000 4.126714 2.583744 5.151161 4.740829 2.205053 2.749912 2.806087 1.103801 3.515509 5.111060 3.832428 6.433804 4.344889 3.113101 2.545461 3.159786 3.818643 1.794035 1.787737 0.000000 3.934355 4.119877 6.003682 5.150552 2.201552 3.510247 2.742957 2.802919 1.105868 5.282527 5.110214 6.015262 6.436336 3.814824 4.370604 2.534661 3.107271 3.165015 2.585401 3.814083 0.000000 3.311958 4.639750 4.941183 6.185219 2.195190 2.792349 3.470437 2.783923 1.105383 4.424241 5.877110 5.324800 7.028352 2.595123 3.814705 3.768562 3.773654 2.585241 3.119349 3.807483 1.786121 0.000000 2.582980 4.126544 4.740280 5.151128 2.205019 2.805839 2.750030 3.515505 1.103809 3.831666 5.110904 4.343990 6.433537 3.160136 3.818246 3.113992 2.545261 3.813840 3.807472 4.376874 1.794048 1.787653 0.000000 2.660285 5.875313 3.183150 6.715830 4.944493 4.079445 5.216091 6.365888 4.800668 2.159785 6.574269 1.103814 7.490935 4.303439 4.644094 6.093051 4.464883 6.540564 7.113706 6.777452 5.731434 5.012445 3.961194 0.000000 2.662164 5.066255 3.181701 5.615953 4.933389 4.072949 4.762290 6.352192 5.233416 2.159360 5.476966 1.103817 6.231528 4.654721 4.280592 5.696916 3.920034 6.767245 7.100237 6.524639 6.098473 5.722236 4.491382 1.778074 0.000000 3.337039 6.269991 2.630451 7.211450 5.794920 4.592768 6.021740 7.071256 6.051749 2.149099 6.879994 1.099311 7.467408 4.797700 4.776835 7.033480 5.353918 7.236895 7.962815 7.232558 7.056537 6.240027 5.388864 1.801604 1.801699 0.000000 5.876278 2.660966 6.716597 3.182611 4.945328 5.216709 4.079878 4.802046 6.366588 6.575223 2.159751 7.491940 1.103822 6.093350 4.465198 4.303227 4.644450 5.733152 5.013379 3.963053 6.541146 7.114776 6.777982 8.173563 7.045693 8.172160 0.000000 5.065667 2.661426 5.614720 3.182251 4.932481 4.760820 4.072489 5.232744 6.351280 5.476324 2.159377 6.231462 1.103809 5.694964 3.917963 4.654173 4.280586 6.097957 5.721394 4.490945 6.766380 7.099507 6.523710 7.044738 5.715445 6.788029 1.778073 0.000000 6.269334 3.337037 7.210055 2.630490 5.794882 6.020871 4.592758 6.052520 7.071120 6.878971 2.149109 7.466458 1.099313 7.032381 5.352460 4.797911 4.776442 7.057429 6.240749 5.390107 7.236918 7.962911 7.232119 8.170237 6.787028 8.118782 1.801561 1.801746 0.000000 C9H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:29OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8827413 0.4635110 0.3746372 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= 6105 NPrTT= 30702 LenC2= 5679 LenP2D= 18888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.70D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.287315191638 -652.178315005200 0.109000186438 -652.494886637414 -0.316571632214 -652.408036616373 0.086850021041 -652.628486712013 -0.220450095640 -652.658734846914 -0.030248134901 -652.659548629988 -0.000813783074 -652.659584691182 -0.000036061194 -652.659736326393 -0.000151635211 -652.659736396906 -0.000000070513 -652.659736618243 -0.000000221337 -652.659736865013 -0.000000246770 -652.659736894473 -0.000000029459 -652.659736895222 -0.000000000749 -652.659736895305 -0.000000000083 -652.659736895321 -0.000000000016 -652.659736895 16 6.495890808472e+02 -3.210488499160e+03 1.066175384231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.28D+02 3.67D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 2.56D+01 1.00D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 6.02D-02 3.22D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 1.71D-05 5.62D-04. 45 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 7.76D-10 2.46D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 4.66D-14 2.99D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.11D-09 XBig12= 6.82D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.330 0.001 110.853 0.328 0.002 105.634 164.993 0.003 159.346 21.622 0.010 203.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1264.600S 2017-06-15T06:51:46.000+02:00 -18.80500 -18.80500 -18.76070 -18.76070 -10.03111 -10.03110 -9.95265 -9.95264 -9.93226 -9.90981 -9.90981 -9.89255 -9.89254 -1.00756 -1.00588 -0.93110 -0.92846 -0.76328 -0.69758 -0.68994 -0.63319 -0.62751 -0.62614 -0.51955 -0.51806 -0.48799 -0.44797 -0.44520 -0.43379 -0.43184 -0.41621 -0.41015 -0.39393 -0.39341 -0.37941 -0.37659 -0.36363 -0.36357 -0.34898 -0.34514 -0.32822 -0.32440 -0.32411 -0.31315 -0.30174 -0.30129 -0.28518 -0.25970 -0.25428 -0.22726 -0.22706 -0.04584 -0.04563 0.04490 0.05198 0.07529 0.09818 0.10347 0.10697 0.10721 0.12594 0.12793 0.13702 0.14246 0.14983 0.15218 0.15979 0.16032 0.16788 0.16821 0.17145 0.17379 0.17806 0.18994 0.19850 0.20471 0.21082 0.21195 0.23756 0.23989 0.25190 0.25671 0.25701 0.26744 0.26989 0.27844 0.28055 0.28551 0.29366 0.30415 0.33997 0.36170 0.36335 0.37617 0.37625 0.37939 0.38462 0.41123 0.43094 0.45371 0.46136 0.48695 0.49522 0.52950 0.52967 0.54616 0.55688 0.56967 0.60470 0.63989 0.66152 0.68913 0.69839 0.71022 0.74864 0.81393 0.83355 0.84392 0.85701 0.86360 0.87361 0.89459 0.90473 0.94843 0.95700 0.98526 0.99885 1.03823 1.04396 1.05388 1.08462 1.09173 1.09280 1.10277 1.11405 1.14019 1.15759 1.15961 1.17910 1.21450 1.25533 1.29261 1.30067 1.34901 1.35875 1.62735 1.62886 1.71332 1.72421 22.36704 22.37388 22.46641 22.58114 22.60178 22.60588 22.61731 22.63912 22.67289 41.49880 41.50421 41.51920 41.52346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.280136 -0.280143 -0.246949 -0.246949 0.214843 -0.289861 -0.289841 -0.721231 -0.721295 0.295426 0.295425 -0.755965 -0.755967 0.228718 0.254277 0.228726 0.254261 0.212285 0.215016 0.239693 0.212266 0.215041 0.239727 0.246438 0.248513 0.246364 0.246450 0.248505 0.246364 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 O O C C C C C C C C C -0.280136 -0.280143 -0.246949 -0.246949 0.214843 0.193133 0.193145 -0.054237 -0.054261 0.295426 0.295425 -0.014650 -0.014648 0.00000 2.76692446e-05 5.05501610e-01 5.24253690e-06 1.14330200e+02 5.04911215e-04 1.10852776e+02 3.27806113e-01 1.56506536e-03 1.05634092e+02 -57.4585 -56.5191 -16.5211 -11.7011 -11.3462 0.0002 0.0006 0.0007 18.6855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.1506 -56.5149 18.6406 25.0442 41.9502 76.6600 110.4417 119.1683 149.3938 169.9467 191.7222 206.8776 219.4076 254.7398 273.4738 318.3598 319.2036 402.5515 431.2714 488.5007 489.7007 565.3413 565.5217 595.1001 611.5675 770.0314 843.2243 857.2236 896.1582 902.9875 911.6464 935.2978 956.8528 960.7326 987.9309 1000.9278 1008.8207 1031.1148 1041.0718 1041.8409 1163.3611 1179.9052 1198.0098 1211.7839 1232.4577 1268.4825 1291.6904 1349.7150 1355.4869 1373.7151 1381.4463 1381.8317 1397.2383 1452.9731 1453.1100 1454.6776 1454.8591 1455.6359 1459.5358 1466.6042 1470.1663 1477.4738 1490.5572 1651.3267 1651.6178 2978.4956 2981.7001 3006.6483 3007.4223 3007.7164 3009.7345 3069.8064 3074.0974 3081.7615 3082.5960 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