Gaussian 09 GINC-KIMIK2020 CBGUSER 000244286 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,5,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s3;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-556.inp" -scrdir="/scratch/" chk=000244286.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 000244286 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 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 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 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 (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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 10 5 23 10 5 6 13 7 14 8 15 16 9 17 18 9 19 20 21 22 11 12 24 25 26 27 28 1.4715 1.3797 1.4399 0.9802 1.2063 1.5451 1.5281 1.1109 1.5328 1.1119 1.5327 1.1096 1.1074 1.5312 1.1072 1.1095 1.5351 1.1082 1.1066 1.1075 1.107 1.5055 1.5225 1.1127 1.1119 1.1004 1.0968 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 4 5 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 3 10 10 10 12 12 24 11 11 11 26 26 27 1 2 4 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 10 23 5 6 13 6 13 13 4 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 11 11 12 24 25 24 25 25 26 27 28 27 28 28 118.6119 109.8214 102.2562 108.8256 107.8172 112.5802 112.081 112.6088 109.317 104.4061 108.3612 111.1851 110.7201 112.5886 110.4888 109.5094 109.8521 110.4723 110.5395 105.8757 111.0409 109.3493 109.1774 111.0028 110.9262 105.164 111.4697 109.7992 109.6796 109.8661 109.9953 105.8779 111.4384 109.9681 109.6303 109.8936 109.8699 105.8899 121.7702 108.2648 129.9595 110.5654 108.3034 110.5745 110.6239 110.9061 105.7332 111.424 111.1047 111.8584 107.5532 107.1541 107.5196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 10 10 4 4 23 23 23 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 3 3 3 10 10 10 24 24 24 25 25 25 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 10 10 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 13 3 11 4 7 14 2 7 14 2 7 14 2 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 163.4842 -77.2277 45.1976 0.323 179.5486 58.95 177.9894 -61.8046 -74.5458 170.7081 44.7603 168.8409 54.0948 -71.853 40.67 -74.0762 159.976 -166.9428 71.1527 -44.7261 -54.3191 -176.2236 67.8975 73.5745 -48.33 -164.2089 -171.8027 65.3711 -49.1901 -54.0378 -176.8641 68.5748 70.867 -51.9592 -166.5204 55.2816 -66.7032 177.3477 176.6172 54.6323 -61.3168 -66.5306 171.4846 55.5355 55.756 -66.3591 177.6089 177.6229 55.5077 -60.5243 -65.8391 172.0457 56.0137 -56.6154 65.5428 -178.3294 65.3309 -172.511 -56.3831 -178.4989 -56.3408 59.7871 133.378 -105.2656 10.1533 -47.481 73.8754 -170.7058 53.8795 173.7944 -66.0401 -66.0937 53.8211 173.9867 176.9118 -63.1734 56.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5129 LenP2D= 17531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00287 0.00395 0.00543 0.00558 0.00736 0.00880 0.01640 0.01942 0.02034 0.03676 0.03908 0.04062 0.04124 0.04657 0.04772 0.04853 0.04896 0.05011 0.05320 0.05482 0.05592 0.05625 0.05637 0.05906 0.06103 0.07098 0.07725 0.07880 0.08062 0.08092 0.08164 0.08657 0.09407 0.09593 0.11994 0.12848 0.13209 0.14765 0.15709 0.15989 0.16226 0.16358 0.17337 0.18264 0.20903 0.21902 0.24769 0.25565 0.26034 0.27021 0.27855 0.28186 0.28864 0.29176 0.30099 0.31838 0.31994 0.32227 0.32407 0.32437 0.32649 0.32717 0.32792 0.32836 0.32873 0.32898 0.32925 0.32955 0.33377 0.33830 0.34080 0.34436 0.35415 0.39844 0.48696 0.51368 0.90807 RFO step: Lambda=-1.08401595D-07. 1 2 3 0.00121880 0.00000127 0.00000000 0.00000217 0.00000194 0.00000194 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 A51 A52 A53 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.84751 2.65227 2.77435 1.87478 2.36380 2.90383 2.90507 2.09136 2.90551 2.10448 2.92918 2.08660 2.09426 2.92388 2.08800 2.09333 2.92616 2.09567 2.09023 2.09643 2.09037 2.87511 2.90927 2.09436 2.08936 2.08441 2.08653 2.08569 2.04466 1.87500 1.83218 1.93208 1.87603 1.95677 1.92656 1.93598 1.94318 1.87746 1.92188 1.92518 1.87996 1.91649 1.91702 1.91319 1.90191 1.93374 1.91506 1.88236 1.93869 1.89677 1.89128 1.94212 1.92447 1.86837 1.94173 1.90896 1.91119 1.90879 1.92745 1.86403 1.94233 1.91237 1.91466 1.90634 1.92326 1.86317 2.14989 1.92488 2.20832 1.96870 1.87124 1.89378 1.93086 1.94907 1.84433 1.93461 1.92563 1.93992 1.89598 1.87463 1.89147 2.76354 -1.40472 0.71214 -0.03176 3.09607 0.96454 3.07572 -1.11941 -1.09561 3.10458 1.01311 3.08894 1.00595 -1.08552 0.92108 -1.16192 3.02981 -3.03565 1.11900 -0.93730 -0.99614 -3.12467 1.10221 1.16648 -0.96205 -3.01836 -3.09939 1.04164 -0.98287 -0.97694 -3.11910 1.13958 1.09232 -1.04984 -3.07435 0.96649 -1.14406 3.10200 3.08273 0.97218 -1.06495 -1.12385 3.04878 1.01166 0.96624 -1.14390 3.09924 3.08199 0.97186 -1.06819 -1.13069 3.04235 1.00230 -0.96276 1.15091 -3.09077 1.14790 -3.02162 -0.98012 -3.08885 -0.97518 1.06633 2.94190 -1.21149 0.77292 -0.21403 1.91576 -2.38301 0.97968 3.08060 -1.10384 -1.11618 0.98475 3.08349 3.11797 -1.06429 1.03445 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00010 -0.00006 -0.00012 -0.00012 -0.00008 -0.00007 -0.00004 -0.00007 0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 0.00017 0.00014 0.00018 0.00013 0.00010 0.00014 0.00010 0.00007 0.00011 0.00002 0.00005 0.00003 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 -0.00006 -0.00003 -0.00004 -0.00010 -0.00007 -0.00008 -0.00006 -0.00003 -0.00004 -0.00247 -0.00274 -0.00279 -0.00281 -0.00307 -0.00312 -0.00131 -0.00121 -0.00125 -0.00107 -0.00097 -0.00101 -0.00112 -0.00101 -0.00105 0.00000 -0.00008 -0.00005 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00016 -0.00002 -0.00005 0.00003 0.00003 -0.00007 0.00004 0.00002 0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00001 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0.00011 0.00010 0.00009 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00214 -0.00211 -0.00248 -0.00218 -0.00215 -0.00252 -0.00067 -0.00058 -0.00056 -0.00063 -0.00054 -0.00051 -0.00043 -0.00035 -0.00032 2.84747 2.65226 2.77434 1.87478 2.36378 2.90382 2.90508 2.09136 2.90550 2.10448 2.92915 2.08661 2.09426 2.92386 2.08800 2.09333 2.92615 2.09567 2.09023 2.09643 2.09037 2.87512 2.90916 2.09442 2.08934 2.08440 2.08655 2.08566 2.04466 1.87500 1.83215 1.93212 1.87600 1.95679 1.92655 1.93599 1.94317 1.87746 1.92188 1.92518 1.87996 1.91649 1.91702 1.91318 1.90190 1.93374 1.91507 1.88236 1.93866 1.89678 1.89128 1.94215 1.92445 1.86838 1.94172 1.90896 1.91118 1.90877 1.92747 1.86404 1.94232 1.91237 1.91466 1.90635 1.92325 1.86317 2.14993 1.92469 2.20847 1.96880 1.87114 1.89378 1.93089 1.94927 1.84406 1.93464 1.92562 1.93996 1.89603 1.87449 1.89148 2.76335 -1.40489 0.71200 -0.03200 3.09578 0.96459 3.07576 -1.11937 -1.09562 3.10457 1.01311 3.08889 1.00590 -1.08556 0.92100 -1.16199 3.02973 -3.03558 1.11908 -0.93722 -0.99607 -3.12460 1.10229 1.16655 -0.96198 -3.01828 -3.09940 1.04160 -0.98292 -0.97696 -3.11914 1.13952 1.09230 -1.04988 -3.07440 0.96648 -1.14405 3.10200 3.08270 0.97217 -1.06496 -1.12387 3.04878 1.01165 0.96633 -1.14383 3.09930 3.08209 0.97194 -1.06812 -1.13058 3.04245 1.00240 -0.96283 1.15085 -3.09083 1.14781 -3.02170 -0.98019 -3.08891 -0.97524 1.06627 2.93976 -1.21360 0.77044 -0.21621 1.91361 -2.38553 0.97901 3.08002 -1.10440 -1.11680 0.98421 3.08298 3.11754 -1.06464 1.03413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000015 0.006756 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787701e-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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 10 5 23 10 5 6 13 7 14 8 15 16 9 17 18 9 19 20 21 22 11 12 24 25 26 27 28 1.5068 1.4035 1.4681 0.9921 1.2509 1.5366 1.5373 1.1067 1.5375 1.1136 1.5501 1.1042 1.1082 1.5473 1.1049 1.1077 1.5485 1.109 1.1061 1.1094 1.1062 1.5214 1.5395 1.1083 1.1056 1.103 1.1041 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A51 A52 A53 4 5 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 3 10 10 10 12 12 24 11 11 11 26 26 27 1 2 4 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 10 23 5 6 13 6 13 13 4 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 11 11 12 24 25 24 25 25 26 27 28 27 28 28 117.1504 107.4297 104.9764 110.7002 107.4886 112.1144 110.384 110.9233 111.3362 107.5706 110.1156 110.3047 107.7136 109.8066 109.8371 109.6177 108.9714 110.7952 109.7247 107.8514 111.0786 108.6769 108.3626 111.2755 110.2639 107.0495 111.2528 109.3756 109.5032 109.3654 110.4347 106.8009 111.2874 109.5705 109.7017 109.225 110.1948 106.7518 123.1794 110.2876 126.5276 112.7979 107.2144 108.5056 110.6299 111.6734 105.6723 110.8451 110.3303 111.149 108.6315 107.4083 108.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 10 10 10 4 4 23 23 23 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 3 3 3 10 10 10 24 24 24 25 25 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 10 10 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 13 3 11 4 7 14 2 7 14 2 7 14 2 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 12 24 25 12 24 25 26 27 28 26 27 28 26 27 158.3393 -80.4844 40.8026 -1.8196 177.3919 55.2641 176.2259 -64.1377 -62.7739 177.8792 58.0472 176.9833 57.6364 -62.1956 52.774 -66.5729 173.5951 -173.9298 64.1143 -53.7036 -57.0744 -179.0303 63.1519 66.8342 -55.1217 -172.9395 -177.5819 59.6814 -56.3143 -55.9745 -178.7113 65.293 62.5853 -60.1515 -176.1472 55.3759 -65.5499 177.7316 176.6274 55.7016 -61.0169 -64.392 174.6821 57.9636 55.3615 -65.5405 177.5732 176.5853 55.6832 -61.203 -64.784 174.3139 57.4277 -55.1622 65.9423 -177.0882 65.7695 -173.1259 -56.1565 -176.9781 -55.8735 61.0959 168.5582 -69.4135 44.2851 -12.2631 109.7652 -136.5362 56.1313 176.5055 -63.2455 -63.9522 56.4219 176.6709 178.6467 -60.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,8,7,6,5,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s3;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.884333 0.000000 2.260838 4.567463 0.000000 1.471466 2.435707 2.732499 0.000000 2.348992 1.439950 4.172430 1.545084 0.000000 2.439539 3.794979 3.139238 1.528072 2.556447 0.000000 3.739186 2.349744 5.235358 2.539412 1.532831 2.980197 0.000000 3.787528 4.202634 4.451290 2.514699 2.961636 1.532693 2.533658 0.000000 4.197732 3.727023 5.448740 2.945224 2.525771 2.535360 1.531204 1.535111 0.000000 1.379707 4.016357 1.206311 2.452186 3.647719 3.110684 4.946417 4.559000 5.290379 0.000000 2.339231 4.843512 2.460557 3.733625 4.629360 4.382317 6.071131 5.880422 6.476006 1.505469 0.000000 3.525410 5.617699 3.004985 4.794104 5.705310 5.595886 7.136454 7.042621 7.687140 2.488958 1.522539 0.000000 2.097571 2.594832 2.526874 1.110947 2.216307 2.207816 2.937459 2.913534 3.492288 2.625176 4.030515 4.788666 0.000000 2.468178 2.078126 4.602260 2.199863 1.111942 2.921495 2.212546 3.478590 2.903988 3.846821 4.541757 5.764684 3.115222 0.000000 2.779534 4.587389 2.603513 2.167648 3.509495 1.109597 3.978266 2.184030 3.499987 2.932843 4.255429 5.344809 2.475563 3.919249 0.000000 2.573486 4.211075 3.616592 2.170425 2.870387 1.107429 3.427014 2.183251 2.846414 3.315993 4.298457 5.683937 3.102790 2.799594 1.769148 0.000000 4.506878 2.630642 6.209064 3.494884 2.167958 3.983868 1.107187 3.501030 2.187626 5.797915 6.783012 7.851086 3.930675 2.497483 5.027144 4.255397 0.000000 4.159711 2.494067 5.304915 2.846215 2.167450 3.421696 1.109486 2.845425 2.188398 5.206444 6.443222 7.336317 2.809159 3.106019 4.238281 4.126497 1.760535 0.000000 4.201357 4.365381 4.477790 2.814850 3.385650 2.174351 2.825805 1.108162 2.177332 4.813268 6.250696 7.238178 2.774685 4.152617 2.487020 3.094450 3.839850 2.688334 0.000000 4.590087 5.271103 5.070155 3.474066 3.967620 2.171662 3.491795 1.106620 2.177831 5.242636 6.507247 7.723570 3.909229 4.316763 2.527142 2.490014 4.341490 3.849831 1.767383 0.000000 4.350652 4.133174 5.837462 3.372040 2.825995 2.829219 2.174707 2.177185 1.107495 5.509944 6.520659 7.854640 4.163220 2.763132 3.846249 2.692652 2.500412 3.100040 3.091988 2.492236 0.000000 5.268828 4.510601 6.386681 3.950629 3.483343 3.492740 2.169979 2.176481 1.106961 6.325168 7.555494 8.731977 4.332178 3.903125 4.337292 3.849148 2.526760 2.498015 2.490632 2.513687 1.767261 0.000000 2.535295 0.980162 4.233103 2.608324 1.997835 4.075563 3.229386 4.780667 4.485480 3.535484 4.142926 4.814217 2.765009 2.355797 4.746064 4.402395 3.538955 3.414771 4.980416 5.824323 4.794871 5.359339 0.000000 2.965316 5.693605 2.888482 4.289396 5.257528 4.585564 6.636447 6.118104 6.816177 2.134603 1.112650 2.179339 4.709485 5.053456 4.341616 4.311239 7.370821 7.100147 6.585779 6.576575 6.745722 7.898118 5.069582 0.000000 2.353241 4.477945 3.312482 3.820865 4.352685 4.610295 5.864217 6.051656 6.390568 2.163179 1.111920 2.182361 4.287439 4.063438 4.739421 4.393040 6.421805 6.346857 6.528857 6.730723 6.323155 7.487259 3.708642 1.773499 0.000000 3.981775 6.176304 2.768943 5.070515 6.190588 5.722229 7.522232 7.136572 7.966973 2.711580 2.180160 1.100447 4.910201 6.380420 5.268341 5.920792 8.338521 7.625572 7.220326 7.755059 8.221398 8.970962 5.461080 2.575842 3.105109 0.000000 4.392701 6.459432 4.030505 5.749358 6.564105 6.505183 8.039671 7.986052 8.584880 3.447548 2.173376 1.096763 5.832407 6.491485 6.271443 6.466229 8.693375 8.306872 8.250981 8.627956 8.661231 9.652875 5.601059 2.491295 2.553868 1.772532 0.000000 3.620712 5.169248 3.312969 4.776372 5.525722 5.824058 6.942576 7.171816 7.691582 2.812380 2.183241 1.097393 4.629170 5.684644 5.686167 6.037675 7.595725 7.039119 7.277589 7.970340 7.945818 8.702637 4.312549 3.102857 2.526404 1.768506 1.769687 0.000000 1.8192691 0.5022281 0.4263897 -9.94761 -9.91456 -9.89470 -9.89400 -9.89190 -9.89175 -9.88881 -1.02906 -0.95064 -0.92969 -0.75854 -0.72363 -0.67933 -0.66941 -0.60450 -0.56298 -0.55075 -0.50680 -0.49882 -0.46518 -0.44901 -0.43158 -0.42074 -0.40680 -0.39659 -0.38972 -0.38332 -0.36452 -0.35113 -0.34314 -0.33439 -0.32948 -0.31588 -0.30813 -0.30144 -0.29076 -0.28558 -0.27900 -0.26423 -0.25566 -0.23043 -0.21481 -0.03709 0.04430 0.07148 0.09002 0.10050 0.10286 0.10772 0.12124 0.12873 0.13196 0.13579 0.14373 0.15773 0.15858 0.16966 0.17188 0.17603 0.17936 0.18054 0.18952 0.19477 0.20378 0.20948 0.21506 0.22444 0.22501 0.24707 0.26027 0.26474 0.27000 0.27618 0.29292 0.30484 0.30516 0.31463 0.32245 0.34510 0.36785 0.37154 0.37324 0.38884 0.40255 0.41783 0.42098 0.43467 0.43816 0.46047 0.47751 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28 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85929 0.94558 0.90218 0.99710 1.22972 1.21387 0.15579 0.44079 0.41716 1.13230 0.85949 0.94216 0.91383 1.08517 1.11053 1.26382 0.29114 0.35997 0.47677 1.13244 0.85923 0.97333 0.83147 1.30660 1.04781 1.06169 0.43318 0.29894 0.26407 1.17447 0.81397 0.74914 0.55298 0.72944 0.91077 0.90606 -0.00043 0.06646 0.14177 1.17443 0.81403 0.74362 0.55661 0.89885 0.75504 0.89965 0.09467 0.05371 0.14558 1.17424 0.81422 0.72258 0.62880 0.89068 0.87570 0.91528 0.10893 0.14397 0.18398 1.17426 0.81420 0.72413 0.62101 0.86599 0.89072 0.91762 0.12491 0.10433 0.20107 1.17427 0.81425 0.72195 0.62991 0.85509 0.90025 0.91034 0.06512 0.14839 0.18727 1.17427 0.81428 0.72202 0.62293 0.90153 0.85800 0.90722 0.15648 0.05762 0.18498 1.17458 0.81393 0.81095 0.20996 0.85536 0.78435 0.83196 0.03078 0.11606 0.09315 1.17421 0.81424 0.72516 0.64476 0.87749 0.92416 0.89450 0.09400 0.19555 0.15099 1.17421 0.81441 0.72573 0.67626 0.88378 0.92936 0.91089 0.16398 0.22308 0.18340 0.50868 0.21656 0.51473 0.25646 0.51063 0.24270 0.51112 0.27975 0.51298 0.26396 0.50947 0.27248 0.51313 0.28421 0.51451 0.27790 0.51398 0.29134 0.51493 0.27561 0.49206 0.16619 0.50513 0.26322 0.50680 0.25127 0.50953 0.24594 0.51375 0.25921 0.51312 0.26602 -0.3810 0.2481 -2.0996 2.1483 -67.5887 -77.1286 -73.7282 8.3390 3.4487 -0.7106 5.2265 -4.3134 -0.9131 8.3390 3.4487 -0.7106 -8.3378 -32.8715 17.3480 -4.9689 -15.6014 -7.6771 3.5815 -12.8174 -1.8676 9.5891 -2586.0237 -686.8784 -215.9715 -56.3546 -1.8803 -30.1296 -0.5292 -40.3887 -3.1603 -583.5153 -480.9471 -153.1027 -7.7295 -17.2531 -19.2746 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,8,7,6,5,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s3;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867078 0.000000 2.335832 4.571679 0.000000 1.506835 2.481585 2.791450 0.000000 2.414237 1.468121 4.216066 1.536639 0.000000 2.504290 3.848142 3.286424 1.537297 2.550124 0.000000 3.800389 2.425330 5.212377 2.522889 1.537527 2.987601 0.000000 3.865121 4.310102 4.501309 2.526500 2.979113 1.550053 2.555644 0.000000 4.310268 3.810298 5.506288 2.955519 2.543451 2.557429 1.547252 1.548457 0.000000 1.403518 3.991176 1.250870 2.484062 3.699072 3.205268 4.963719 4.615754 5.379004 0.000000 2.401138 4.873343 2.478909 3.809787 4.774628 4.489967 6.189959 5.982424 6.654406 1.521443 0.000000 3.767473 6.114754 2.903538 5.026212 6.119677 5.649121 7.464632 7.094008 7.921869 2.549529 1.539519 0.000000 2.120761 2.695011 2.501141 1.106699 2.184196 2.191623 2.827766 2.837786 3.398135 2.613032 4.068753 5.034700 0.000000 2.596054 2.126065 4.723675 2.154715 1.113642 2.786999 2.182790 3.360848 2.810113 3.992245 4.828436 6.296530 3.082332 0.000000 2.783041 4.647758 2.753588 2.173090 3.500284 1.104184 3.985335 2.199359 3.519837 2.976042 4.263343 5.200300 2.495125 3.787384 0.000000 2.691132 4.174038 3.906276 2.167760 2.812157 1.108234 3.390448 2.188694 2.836662 3.537691 4.547101 5.834941 3.094224 2.589532 1.788197 0.000000 4.572945 2.650589 6.191060 3.473824 2.161685 3.987156 1.104920 3.522697 2.203520 5.826599 6.933820 8.263949 3.823700 2.499760 5.029129 4.209716 0.000000 4.137729 2.619062 5.138522 2.787607 2.159675 3.400159 1.107744 2.845959 2.192790 5.102157 6.429701 7.555916 2.638868 3.086467 4.217949 4.072323 1.779235 0.000000 4.219738 4.503585 4.398927 2.808048 3.400476 2.184735 2.841658 1.108978 2.183202 4.769003 6.242280 7.194437 2.668430 4.055871 2.505788 3.099897 3.857604 2.683891 0.000000 4.674792 5.364683 5.161988 3.485665 3.978881 2.184248 3.516966 1.106100 2.194801 5.327157 6.627702 7.699161 3.844064 4.175779 2.540073 2.506184 4.369601 3.860269 1.778315 0.000000 4.499840 4.164870 5.979181 3.385172 2.831775 2.842389 2.185100 2.181684 1.109384 5.670167 6.787047 8.152570 4.089843 2.643473 3.854425 2.672161 2.514087 3.104185 3.094059 2.498613 0.000000 5.366011 4.603775 6.396627 3.952979 3.499238 3.517315 2.184403 2.191794 1.106179 6.382976 7.707044 8.929684 4.215278 3.822768 4.363366 3.849847 2.549336 2.511342 2.498724 2.545215 1.778138 0.000000 2.431984 0.992093 4.219645 2.608338 2.003042 4.056989 3.283860 4.826774 4.528685 3.459864 4.110217 5.348555 2.880215 2.396049 4.728642 4.293232 3.569639 3.513569 5.062155 5.849546 4.787018 5.419251 0.000000 2.707578 5.356339 3.095066 4.099413 5.031405 4.475707 6.438781 6.022660 6.710892 2.130995 1.108286 2.191056 4.584611 4.865897 4.241459 4.285440 7.163821 6.833960 6.444570 6.527978 6.681732 7.791225 4.636819 0.000000 2.533991 4.473529 3.238466 4.004689 4.643667 4.937139 6.141133 6.375802 6.810701 2.145942 1.105643 2.202233 4.310348 4.638356 4.931979 4.940843 6.743623 6.414270 6.671778 7.118271 6.903066 7.872135 3.583400 1.764305 0.000000 4.130150 6.671981 2.762487 5.213298 6.486641 5.580097 7.722139 6.987089 7.997462 2.788654 2.189820 1.103024 5.170937 6.698408 4.936394 5.812246 8.612296 7.782585 7.038492 7.476044 8.258865 8.967402 6.008535 2.567770 3.116613 0.000000 4.574885 6.869988 3.985857 5.938877 6.928278 6.545293 8.339321 8.034299 8.808709 3.500239 2.184129 1.104146 6.041641 6.985794 6.130198 6.602029 9.079090 8.499407 8.208289 8.609740 8.950957 9.846690 6.028358 2.512516 2.555630 1.792760 0.000000 4.058664 6.025483 2.992772 5.193911 6.236311 6.013262 7.529427 7.356425 8.138393 2.848507 2.194167 1.103698 4.994357 6.570777 5.601716 6.357043 8.314322 7.476871 7.317013 8.058754 8.488735 9.098320 5.268951 3.112507 2.557026 1.778554 1.790402 0.000000 1.8268551 0.4761055 0.4080435 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5110 LenP2D= 17404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.68D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.176409261805 -577.286945359385 -0.110536097580 -577.385749446644 -0.098804087259 -576.655835305367 0.729914141277 -577.418236707428 -0.762401402062 -577.494852399925 -0.076615692497 -577.498620433643 -0.003768033718 -577.498866537554 -0.000246103911 -577.498891920241 -0.000025382687 -577.498893358010 -0.000001437769 -577.498864059655 0.000029298355 -577.498864154222 -0.000000094567 -577.498864119027 0.000000035195 -577.498864204588 -0.000000085561 -577.498864206772 -0.000000002184 -577.498864206810 -0.000000000038 -577.498864206833 -0.000000000023 -577.498864207 17 5.751952424616e+02 -2.866649352678e+03 9.553015459998e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49900919e-01 9.76212021e-02 -8.26063214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.001659329 -0.015981681 -0.011824958 0.000997146 -0.019885354 0.010862510 -0.013089384 0.044003905 0.053783933 0.008140666 0.000613370 -0.009818891 0.005252649 0.003782507 0.011736089 -0.005472629 0.010660813 0.003332097 0.005160958 -0.002745344 -0.002915885 0.004168299 0.008227996 0.000829948 0.009823724 0.002657867 -0.000147197 0.006358879 -0.035177035 -0.047602994 -0.004559876 -0.000619542 -0.011784296 -0.011802058 0.000498039 0.004697460 0.005404269 -0.000250448 -0.002459797 0.001148154 0.009339049 -0.000447340 0.001605642 -0.002317318 -0.000216472 0.001704017 -0.003284155 -0.000849328 -0.001793222 0.000062799 -0.001165675 -0.003451220 0.001862397 -0.001017929 0.000068802 -0.001474655 0.000804242 -0.000351354 0.000391207 -0.000251061 -0.001410359 0.000365347 -0.001447354 0.000197176 0.000081529 0.000097983 -0.009073223 -0.002012229 -0.002856288 -0.000246327 -0.000727089 0.003461930 0.000925686 0.004932632 0.005074266 0.000109597 0.002504497 0.001100815 -0.003593937 -0.001488570 -0.003217085 0.002118599 -0.004020536 0.002241276 0.053783933 0.011390978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.509280486696 -577.510026805399 -0.000746318703 -577.510026599177 0.000000206222 -577.510027801738 -0.000001202560 -577.510001884273 0.000025917465 -577.510001849832 0.000000034440 -577.510001991326 -0.000000141493 -577.510002059833 -0.000000068508 -577.510002064001 -0.000000004168 -577.510002064073 -0.000000000072 -577.510002064100 -0.000000000027 -577.510002064 11 5.746790980746e+02 -2.845864207029e+03 9.452194657521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806091 -18.762905 -18.754176 -10.030098 -9.957497 -9.950859 -9.918996 -9.900884 -9.899925 -9.898120 -9.894501 -9.891393 -1.006402 -0.935416 -0.919297 -0.759540 -0.717763 -0.678332 -0.670530 -0.603419 -0.560343 -0.549063 -0.508881 -0.498612 -0.460864 -0.446129 -0.430875 -0.417576 -0.405218 -0.397483 -0.391896 -0.375888 -0.357160 -0.352965 -0.339856 -0.335405 -0.326025 -0.317163 -0.309804 -0.302816 -0.296544 -0.288091 -0.283333 -0.268234 -0.255949 -0.228975 -0.216832 -0.048081 0.032015 0.070242 0.084523 0.096547 0.102984 0.107143 0.113933 0.120752 0.127765 0.131922 0.136535 0.158690 0.160401 0.162150 0.172303 0.174296 0.178435 0.185008 0.187629 0.189949 0.196431 0.203122 0.204400 0.215336 0.217303 0.239965 0.254519 0.262484 0.266874 0.273965 0.285676 0.299576 0.302587 0.311158 0.318352 0.340403 0.352675 0.359710 0.367826 0.380053 0.400281 0.413760 0.415652 0.423839 0.431236 0.445649 0.470453 0.474894 0.494155 0.512978 0.525437 0.529547 0.607138 0.612714 0.636699 0.672810 0.695191 0.717047 0.762879 0.774443 0.834607 0.843899 0.854269 0.862868 0.890025 0.901451 0.925669 0.947544 0.960981 0.979232 0.986513 1.010838 1.033687 1.072048 1.077897 1.096071 1.099625 1.105828 1.120749 1.157718 1.165357 1.176121 1.194140 1.211152 1.238374 1.308523 1.357527 1.404871 1.429902 1.672526 1.732687 1.792474 22.381414 22.446339 22.564751 22.571192 22.590596 22.637173 22.641812 22.665302 22.677979 41.515111 41.536166 41.559617 29.115637 29.116992 29.118073 15.957614 15.958410 15.959178 15.956491 15.956991 15.958333 15.958512 15.956953 15.957677 2.477903 2.660888 2.672650 1.432601 1.452712 1.504099 1.572064 1.546071 1.473681 1.546302 1.101694 1.732390 1.515679 1.467922 1.137256 1.400106 1.168595 1.572019 1.380927 1.373829 1.385553 1.319604 1.467822 1.393364 1.248555 1.360864 1.292675 1.540734 1.472678 1.757158 1.237074 1.914860 2.181261 2.401770 2.205331 2.244930 1.941706 1.673156 1.330894 1.316310 1.021893 1.077787 1.208713 1.490997 1.328964 1.281849 1.349637 1.815929 1.366947 0.949211 1.528596 1.341101 1.314768 1.258162 1.342507 1.257119 1.343520 1.752171 1.318475 1.369995 1.571059 1.662765 1.412699 1.406733 1.386665 1.463782 1.479919 1.457396 1.823332 1.361144 1.341052 1.586030 1.285991 1.727712 1.800307 2.387049 1.921050 1.508696 1.648710 2.501165 2.443026 2.551049 2.264581 2.504624 2.543546 3.039237 2.115199 2.057568 1.991815 1.990236 2.503176 2.216175 1.897602 2.552341 2.396598 2.311864 2.794848 2.848312 2.728477 2.705830 3.042903 2.951997 2.980105 2.976706 3.026866 3.058219 2.944816 2.886533 2.808581 2.611236 2.637943 2.815370 2.623503 2.641489 2.649159 2.747440 2.722347 2.795009 2.673602 2.795344 2.959557 2.732479 2.855111 2.992836 3.032483 5.125614 4.880367 5.249523 57.406354 57.419760 57.406208 57.411062 57.410751 57.373691 57.377046 57.378732 57.388092 105.849545 105.843911 105.842702 5.746790980746D+02 PT2667.100S 2018-01-24T19:22:29.000+01:00 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 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 -0.293825 -0.435184 -0.208765 -0.044639 -0.136191 -0.458373 -0.438231 -0.406845 -0.399331 0.278917 -0.495070 -0.685099 0.274760 0.228812 0.246674 0.209127 0.223062 0.218050 0.202666 0.207592 0.194683 0.209461 0.341751 0.231647 0.241925 0.244529 0.227036 0.220861 0.00000 -9.95086 -9.91900 -9.90088 -9.89993 -9.89812 -9.89450 -9.89139 -1.00640 -0.93542 -0.91930 -0.75954 -0.71776 -0.67833 -0.67053 -0.60342 -0.56034 -0.54906 -0.50888 -0.49861 -0.46086 -0.44613 -0.43088 -0.41758 -0.40522 -0.39748 -0.39190 -0.37589 -0.35716 -0.35296 -0.33986 -0.33541 -0.32602 -0.31716 -0.30980 -0.30282 -0.29654 -0.28809 -0.28333 -0.26823 -0.25595 -0.22897 -0.21683 -0.04808 0.03201 0.07024 0.08452 0.09655 0.10298 0.10714 0.11393 0.12075 0.12777 0.13192 0.13654 0.15869 0.16040 0.16215 0.17230 0.17430 0.17843 0.18501 0.18763 0.18995 0.19643 0.20312 0.20440 0.21534 0.21730 0.23997 0.25452 0.26248 0.26687 0.27397 0.28568 0.29958 0.30259 0.31116 0.31835 0.34040 0.35268 0.35971 0.36783 0.38005 0.40028 0.41376 0.41565 0.42384 0.43124 0.44565 0.47045 0.47489 0.49415 0.51298 0.52544 0.52955 0.60714 0.61271 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-1.17835 0.09933 -1.64437 0.52447 0.10039 0.32522 0.31351 -0.32460 0.24713 0.03054 -0.08465 -0.01217 0.14681 0.08131 0.00099 0.08174 -0.00604 0.04732 -0.03899 -0.00029 -0.11468 -0.05610 0.01524 -0.03094 0.08932 0.00038 -0.00201 0.00232 -0.00734 0.00625 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85928 0.94563 0.92272 0.97724 1.22782 1.20830 0.16902 0.45686 0.41278 1.13236 0.85944 0.94502 0.92635 1.09151 1.05674 1.28797 0.30678 0.34740 0.49080 1.13254 0.85915 0.97645 0.85797 1.31118 1.02436 1.04087 0.44461 0.33228 0.26167 1.17449 0.81396 0.74803 0.54851 0.71889 0.90069 0.91545 -0.01272 0.06429 0.13670 1.17444 0.81404 0.74028 0.55610 0.89409 0.73188 0.92126 0.08310 0.02915 0.16508 1.17427 0.81422 0.72375 0.63087 0.89193 0.86537 0.91407 0.12506 0.12920 0.17979 1.17428 0.81421 0.72469 0.62282 0.86886 0.88401 0.91532 0.13385 0.09682 0.19555 1.17430 0.81426 0.72220 0.63411 0.84586 0.90078 0.90771 0.06355 0.15278 0.18373 1.17430 0.81429 0.72199 0.62924 0.89571 0.85038 0.90946 0.14617 0.06316 0.19204 1.17470 0.81398 0.81063 0.24407 0.84631 0.75292 0.82108 0.02760 0.13586 0.08631 1.17424 0.81422 0.72562 0.64413 0.85547 0.92828 0.90136 0.07896 0.20030 0.16993 1.17423 0.81442 0.72498 0.68222 0.86273 0.93489 0.91164 0.14677 0.22877 0.17959 0.51011 0.23249 0.51452 0.28720 0.51233 0.24618 0.51118 0.28488 0.51278 0.26147 0.51077 0.27648 0.51262 0.28290 0.51425 0.27757 0.51312 0.29130 0.51453 0.27577 0.48538 0.17190 0.50613 0.25200 0.50787 0.25522 0.50839 0.25597 0.51065 0.27323 0.50947 0.26493 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 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 -0.312046 -0.444358 -0.241077 -0.008283 -0.109427 -0.448536 -0.430402 -0.399280 -0.396737 0.286530 -0.492522 -0.660255 0.257396 0.198283 0.241494 0.203938 0.225747 0.212748 0.204476 0.208178 0.195576 0.209703 0.342717 0.241872 0.236908 0.235642 0.216115 0.225599 0.00000 -6.63412505e-02 3.31754248e-01 -8.70833657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1686 0.8432 -2.2134 2.3746 -67.2821 -76.5912 -74.5611 8.6894 4.4407 -0.5663 5.5294 -3.7797 -1.7496 8.6894 4.4407 -0.5663 -8.8308 -14.9449 17.4585 -11.4506 -8.6734 -7.4886 6.2848 -9.9128 0.3383 6.3087 -2737.0779 -671.9356 -218.6015 -54.5381 20.2721 -33.2814 -14.6662 -15.7475 -27.8891 -602.1716 -510.9806 -150.2853 -12.7045 -8.8322 -19.3336 0 -577.5100021 9.461E-9 2.394E-5 4.1109608,-2.8101398,-1.300821,6.460323,3.3015458,-0.4210229 C01 [X(C9H16O3)] -0.0663413 0.3317542 -0.8708337 @ -0.000034367 -0.000024390 -0.000004021 0.000002116 0.000001061 0.000004017 0.000025552 -0.000008427 -0.000007546 -0.000009391 0.000011965 -0.000017909 -0.000005486 -0.000005574 0.000000944 0.000016963 0.000016509 0.000005270 0.000008724 0.000006801 -0.000005938 -0.000002102 0.000006590 -0.000011564 -0.000014243 -0.000004965 -0.000006186 0.000017399 0.000031627 0.000067236 -0.000095156 -0.000006384 0.000107878 0.000061394 -0.000021411 -0.000018705 -0.000008673 0.000000165 -0.000002834 -0.000000147 0.000001981 -0.000001390 -0.000001353 -0.000000963 -0.000003217 -0.000003266 -0.000001260 -0.000005827 0.000000558 0.000003691 -0.000001852 0.000000770 0.000012687 -0.000002978 -0.000002142 0.000000363 0.000001068 -0.000006830 0.000005466 -0.000009057 -0.000002620 0.000001242 -0.000004988 -0.000003267 0.000007179 -0.000006941 0.000005390 0.000000797 0.000004758 0.000018318 -0.000038947 -0.000044519 0.000030420 0.000014313 -0.000055303 -0.000009414 -0.000026742 0.000033214 -0.000003554 -0.000018750 -0.000011657 0.000014407 0.000035376 -0.000001954 156.09449999999998 AuxInfo=1/0/N:12,11,9,8,7,6,5,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s3;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000244286 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,5,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s3;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24195.inp" -scrdir="/scratch/" chk=000244286-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 000244286 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 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 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 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 (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| 0.000169 0.000049 0.089161 0.022356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.038557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.4556507455 152 352 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,8,7,6,5,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s3;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867078 0.000000 2.335832 4.571679 0.000000 1.506835 2.481584 2.791450 0.000000 2.414238 1.468121 4.216067 1.536639 0.000000 2.504290 3.848141 3.286425 1.537297 2.550124 0.000000 3.800389 2.425330 5.212378 2.522890 1.537527 2.987600 0.000000 3.865120 4.310102 4.501310 2.526500 2.979112 1.550053 2.555643 0.000000 4.310268 3.810298 5.506288 2.955520 2.543451 2.557429 1.547252 1.548457 0.000000 1.403518 3.991176 1.250870 2.484061 3.699072 3.205267 4.963719 4.615753 5.379003 0.000000 2.401137 4.873343 2.478909 3.809786 4.774628 4.489967 6.189958 5.982423 6.654405 1.521443 0.000000 3.767472 6.114754 2.903538 5.026212 6.119677 5.649122 7.464633 7.094008 7.921869 2.549530 1.539520 0.000000 2.120761 2.695011 2.501141 1.106700 2.184197 2.191624 2.827766 2.837786 3.398135 2.613031 4.068752 5.034700 0.000000 2.596055 2.126065 4.723676 2.154715 1.113643 2.786999 2.182790 3.360847 2.810113 3.992245 4.828436 6.296531 3.082333 0.000000 2.783041 4.647758 2.753589 2.173090 3.500284 1.104184 3.985335 2.199359 3.519837 2.976041 4.263343 5.200300 2.495126 3.787384 0.000000 2.691133 4.174038 3.906277 2.167761 2.812158 1.108234 3.390448 2.188693 2.836661 3.537691 4.547102 5.834941 3.094225 2.589533 1.788197 0.000000 4.572945 2.650589 6.191060 3.473824 2.161684 3.987155 1.104920 3.522696 2.203520 5.826599 6.933819 8.263949 3.823700 2.499760 5.029129 4.209715 0.000000 4.137730 2.619062 5.138523 2.787608 2.159675 3.400160 1.107744 2.845959 2.192791 5.102157 6.429701 7.555916 2.638869 3.086467 4.217950 4.072324 1.779234 0.000000 4.219738 4.503585 4.398927 2.808049 3.400476 2.184736 2.841658 1.108979 2.183202 4.769002 6.242280 7.194438 2.668431 4.055872 2.505789 3.099897 3.857604 2.683891 0.000000 4.674792 5.364683 5.161988 3.485665 3.978881 2.184247 3.516965 1.106100 2.194801 5.327156 6.627702 7.699160 3.844065 4.175779 2.540073 2.506183 4.369600 3.860270 1.778315 0.000000 4.499840 4.164870 5.979181 3.385172 2.831774 2.842388 2.185100 2.181684 1.109385 5.670167 6.787046 8.152570 4.089844 2.643473 3.854425 2.672160 2.514087 3.104185 3.094059 2.498613 0.000000 5.366012 4.603775 6.396628 3.952980 3.499238 3.517315 2.184403 2.191795 1.106179 6.382976 7.707044 8.929685 4.215279 3.822768 4.363367 3.849847 2.549336 2.511343 2.498724 2.545215 1.778139 0.000000 2.431985 0.992092 4.219645 2.608338 2.003042 4.056988 3.283860 4.826773 4.528685 3.459864 4.110217 5.348556 2.880215 2.396049 4.728642 4.293233 3.569639 3.513569 5.062155 5.849546 4.787018 5.419251 0.000000 2.707578 5.356339 3.095066 4.099413 5.031405 4.475707 6.438781 6.022659 6.710891 2.130995 1.108285 2.191056 4.584611 4.865897 4.241459 4.285440 7.163821 6.833960 6.444570 6.527977 6.681731 7.791225 4.636819 0.000000 2.533991 4.473528 3.238466 4.004688 4.643667 4.937139 6.141134 6.375801 6.810701 2.145943 1.105643 2.202234 4.310348 4.638356 4.931980 4.940844 6.743623 6.414271 6.671778 7.118271 6.903065 7.872135 3.583400 1.764306 0.000000 4.130150 6.671981 2.762487 5.213298 6.486642 5.580098 7.722139 6.987089 7.997462 2.788654 2.189820 1.103023 5.170937 6.698409 4.936394 5.812247 8.612296 7.782586 7.038493 7.476044 8.258865 8.967403 6.008536 2.567770 3.116613 0.000000 4.574884 6.869987 3.985857 5.938876 6.928278 6.545292 8.339321 8.034298 8.808709 3.500239 2.184129 1.104145 6.041640 6.985794 6.130198 6.602029 9.079089 8.499407 8.208289 8.609740 8.950956 9.846690 6.028358 2.512515 2.555630 1.792759 0.000000 4.058664 6.025483 2.992772 5.193911 6.236312 6.013263 7.529428 7.356425 8.138393 2.848508 2.194167 1.103698 4.994357 6.570778 5.601717 6.357043 8.314322 7.476872 7.317014 8.058754 8.488735 9.098321 5.268952 3.112507 2.557026 1.778554 1.790402 0.000000 C9H16O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,8,7,6,5,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s3;s10;s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8268553 0.4761055 0.4080435 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= 5460 NPrTT= 27328 LenC2= 5110 LenP2D= 17404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.68D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.191410289080 -577.292502080572 -0.101091791492 -577.346586110518 -0.054084029945 -576.876616246174 0.469969864344 -577.471512308688 -0.594896062515 -577.507144896094 -0.035632587406 -577.509881121906 -0.002736225812 -577.509954743249 -0.000073621343 -577.509968500484 -0.000013757235 -577.509951000107 0.000017500377 -577.509951186991 -0.000000186884 -577.509951181079 0.000000005913 -577.509951218748 -0.000000037670 -577.509951220994 -0.000000002246 -577.509951221465 -0.000000000471 -577.509951221490 -0.000000000025 -577.509951221480 0.000000000010 -577.509951221 17 5.746793117524e+02 -2.845864403004e+03 9.452194892848e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409941. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.02D+02 3.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 2.30D+01 9.96D-01. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 5.82D-02 2.28D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 2.61D-05 5.76D-04. 39 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 1.82D-09 3.97D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 9.95D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.880 1.902 96.751 -0.292 -2.776 85.989 171.344 -2.204 160.098 2.620 -16.723 160.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1089.900S 2018-01-24T19:27:06.000+01:00 -18.80610 -18.76290 -18.75417 -10.03010 -9.95750 -9.95085 -9.91899 -9.90088 -9.89992 -9.89812 -9.89450 -9.89139 -1.00640 -0.93542 -0.91930 -0.75953 -0.71776 -0.67834 -0.67053 -0.60342 -0.56034 -0.54906 -0.50888 -0.49861 -0.46086 -0.44613 -0.43087 -0.41757 -0.40522 -0.39748 -0.39190 -0.37589 -0.35716 -0.35297 -0.33986 -0.33541 -0.32603 -0.31717 -0.30980 -0.30282 -0.29654 -0.28809 -0.28333 -0.26823 -0.25595 -0.22897 -0.21683 -0.04808 0.03202 0.07025 0.08452 0.09655 0.10298 0.10714 0.11393 0.12075 0.12776 0.13192 0.13653 0.15869 0.16040 0.16214 0.17231 0.17429 0.17843 0.18500 0.18763 0.18995 0.19643 0.20312 0.20439 0.21534 0.21730 0.23997 0.25452 0.26247 0.26688 0.27396 0.28568 0.29956 0.30258 0.31115 0.31834 0.34039 0.35266 0.35970 0.36781 0.38006 0.40029 0.41378 0.41569 0.42382 0.43124 0.44564 0.47045 0.47489 0.49414 0.51300 0.52545 0.52957 0.60715 0.61273 0.63672 0.67284 0.69518 0.71707 0.76287 0.77441 0.83460 0.84388 0.85426 0.86286 0.89004 0.90145 0.92569 0.94754 0.96098 0.97922 0.98651 1.01084 1.03368 1.07205 1.07790 1.09607 1.09962 1.10583 1.12074 1.15769 1.16536 1.17612 1.19413 1.21115 1.23837 1.30853 1.35751 1.40487 1.42990 1.67252 1.73269 1.79247 22.38142 22.44634 22.56475 22.57119 22.59060 22.63718 22.64182 22.66530 22.67798 41.51511 41.53617 41.55962 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 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 -0.312028 -0.444338 -0.241066 -0.008229 -0.109502 -0.448532 -0.430212 -0.399150 -0.396984 0.286454 -0.492515 -0.660258 0.257465 0.198256 0.241498 0.203905 0.225733 0.212691 0.204429 0.208161 0.195621 0.209736 0.342721 0.241869 0.236921 0.235645 0.216113 0.225595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.312028 -0.101617 -0.241066 0.249235 0.088754 -0.003129 0.008213 0.013441 0.008373 0.286454 -0.013725 0.017096 0.00000 5.95896214e-02 -2.33132473e-01 -9.02694058e-01 1.30879913e+02 1.90218205e+00 9.67511702e+01 -2.91523180e-01 -2.77607513e+00 8.59885372e+01 -21.4125 -12.3088 0.0002 0.0005 0.0008 7.5007 19.0091 56.8976 63.3961 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 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 -19.6810 56.8367 63.2884 81.6861 135.9561 177.4682 184.3988 215.0827 252.8498 303.9907 311.7896 372.1773 388.9801 413.8855 422.5552 449.6480 532.1760 546.7638 564.2015 640.4513 787.1884 791.9418 814.0209 837.3647 856.1001 886.0600 903.3747 943.1387 970.6891 1014.2880 1024.3969 1049.3704 1058.3458 1077.0062 1084.1259 1098.8134 1113.5499 1128.7668 1135.4620 1206.7864 1224.6074 1239.3892 1243.3161 1258.1157 1293.0436 1297.3018 1319.5797 1328.9323 1336.6836 1339.8346 1342.2936 1364.4136 1380.5487 1397.6428 1443.0803 1465.8144 1466.1939 1470.7810 1473.1178 1479.2461 1481.7477 1646.5888 2940.3502 2974.9411 2979.9251 2989.1461 2993.4998 2994.7207 2999.6463 3029.3860 3041.2159 3046.9703 3047.7617 3064.2094 3067.9724 3096.3645 3104.4093 3547.2071 1.9982 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5.5971 5.6035 5.6153 5.5000 5.8656 5.9706 6.0176 6.0030 6.0926 6.1087 6.2166 6.2474 7.8974 0.1948 3.3193 0.2095 1.1064 1.4797 0.6709 0.4504 3.7398 10.2384 12.7870 1.0599 3.3278 16.4052 119.6110 30.3094 8.2705 11.9077 2.8122 0.9241 2.9396 3.5943 13.5340 11.2818 12.9669 21.5353 7.1624 3.7054 4.0013 58.8160 82.5637 75.7787 17.7616 12.8443 91.8348 0.2610 11.1036 25.6706 263.5623 24.2532 1.6644 20.5569 0.9604 0.9593 13.0274 4.2533 1.8575 5.2614 27.7803 1.4634 32.7236 2.5618 10.3958 8.9477 19.2181 27.3874 10.5183 3.9581 13.3969 20.8184 5.6831 14.4669 150.5898 35.3034 35.4733 29.8883 21.2367 20.4257 19.1088 22.5031 17.7130 51.6730 50.4694 8.4506 16.3767 59.6300 31.4814 29.3436 4.0606 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 0.00 0.03 0.02 -0.04 0.01 -0.03 0.00 0.04 0.03 0.00 0.02 0.01 -0.02 0.00 -0.02 0.03 0.00 0.02 -0.02 -0.02 -0.03 0.03 -0.01 0.01 0.01 -0.03 -0.01 0.00 0.05 0.04 0.00 0.11 0.07 0.01 -0.20 -0.11 -0.01 0.03 0.01 -0.01 -0.02 -0.02 0.03 0.02 0.04 0.04 -0.01 0.02 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