Gaussian 09 GINC-KIMIK2033 CBGUSER 000249531 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,9,8,7,5,6,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s6;s7s8;s1s3;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20383.inp" -scrdir="/scratch/" chk=000249531.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 000249531 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 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 10 6 23 10 5 7 13 6 14 15 8 16 9 17 18 9 19 20 21 22 11 12 24 25 26 27 28 1.4745 1.3766 1.4341 0.976 1.2081 1.5277 1.5301 1.1115 1.5361 1.1092 1.1091 1.5367 1.1171 1.5314 1.1084 1.1075 1.5321 1.1072 1.1085 1.1078 1.1077 1.5053 1.5224 1.1123 1.1123 1.1004 1.0965 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 1 5 5 7 4 4 4 6 6 14 2 2 2 5 5 8 4 4 4 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 7 13 7 13 13 6 14 15 14 15 15 5 8 16 8 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 28 118.4291 111.3559 102.7369 107.6959 107.698 113.527 112.5628 111.9195 112.5754 109.3306 109.8891 109.9441 109.4328 105.4211 110.2319 110.6113 101.1665 113.2078 110.2071 110.7739 110.1974 109.7417 109.7743 110.6081 110.564 105.868 112.9446 109.1177 108.8417 109.8224 109.8131 106.0631 111.5457 110.061 109.6885 110.1207 109.7263 105.5233 121.6445 108.4874 129.8624 110.6744 108.3478 110.3745 110.6777 110.8951 105.7317 111.4009 111.1377 111.7767 107.6393 107.1096 107.5551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 5 5 5 16 16 16 4 4 4 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 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 7 13 3 11 5 8 16 6 14 15 6 14 15 6 14 15 9 17 18 9 17 18 9 17 18 2 8 16 2 8 16 2 8 16 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 28 156.1464 -83.7412 37.1309 0.2574 179.476 -66.2978 59.669 177.0878 166.8062 44.3046 -70.9463 50.8109 -71.6907 173.0584 -77.6362 159.8622 44.6113 -168.4689 69.4935 -46.465 -55.4324 -177.47 66.5715 73.3441 -48.6935 -164.652 77.7376 -46.7502 -171.4329 -160.1066 75.4056 -49.2772 -44.7669 -169.2547 66.0625 -75.458 162.098 46.7757 48.8233 -73.6206 171.057 173.1982 50.7542 -64.5681 56.2816 -66.2601 178.0642 177.8055 55.2637 -60.412 -65.2539 172.2044 56.5287 -53.8479 68.6596 -175.6086 68.2012 -169.2913 -53.5595 -175.5355 -53.028 62.7038 137.1792 -101.3019 14.0318 -43.6874 77.8315 -166.8348 53.433 173.4638 -66.3582 -66.7022 53.3286 173.5066 176.2785 -63.6907 56.4873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5098 LenP2D= 17423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.93D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00239 0.00474 0.00504 0.00593 0.00671 0.00770 0.01904 0.02002 0.02122 0.03724 0.03996 0.04149 0.04441 0.04545 0.04614 0.04723 0.04809 0.05061 0.05323 0.05469 0.05623 0.05656 0.05677 0.06048 0.06290 0.07217 0.07822 0.07874 0.08108 0.08145 0.08238 0.09030 0.09329 0.09663 0.12137 0.13306 0.14167 0.14807 0.15939 0.16067 0.16185 0.16880 0.16996 0.18416 0.21187 0.23084 0.24310 0.25314 0.27447 0.27647 0.27887 0.28134 0.29033 0.29563 0.29686 0.31485 0.32028 0.32280 0.32337 0.32460 0.32528 0.32718 0.32726 0.32792 0.32842 0.32855 0.32894 0.32907 0.33234 0.33767 0.34036 0.34314 0.37381 0.41204 0.50908 0.52433 0.96080 RFO step: Lambda=-4.45305073D-08. 1 2 3 0.00118863 0.00000233 0.00000000 0.00000229 0.00000010 0.00000010 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 2.83662 2.64761 2.80029 1.87263 2.36749 2.90196 2.90869 2.09499 2.92969 2.09276 2.08658 2.92369 2.08503 2.92801 2.08745 2.09412 2.92625 2.09529 2.08906 2.09911 2.08909 2.87445 2.90961 2.09487 2.08823 2.08445 2.08663 2.08576 2.03974 1.90634 1.85136 1.91796 1.86818 1.96106 1.94953 1.91249 1.94817 1.89551 1.92436 1.90442 1.90859 1.88145 1.94552 1.94841 1.79035 1.94757 1.90522 1.92023 1.92000 1.91733 1.89661 1.93202 1.91340 1.88380 1.95780 1.89479 1.89955 1.90343 1.93250 1.87351 1.94211 1.91314 1.91752 1.92418 1.91906 1.84544 2.15165 1.92493 2.20656 1.96822 1.87126 1.89182 1.92881 1.95230 1.84556 1.93435 1.92612 1.93923 1.89667 1.87472 1.89117 2.70577 -1.45356 0.62199 -0.03905 3.09249 -1.18924 1.00191 3.05735 3.05958 0.95928 -1.09859 0.96356 -1.13674 3.08857 -1.19399 2.98889 0.93102 -3.04873 1.10343 -0.95389 -0.99176 -3.12278 1.10308 1.18632 -0.94470 -3.00202 1.27982 -0.91180 -3.03798 -2.90829 1.18327 -0.94291 -0.85427 -3.04590 1.11111 -1.27471 2.90385 0.86984 0.91531 -1.18931 3.05986 3.03280 0.92818 -1.10584 0.97891 -1.15406 3.10841 3.10120 0.96823 -1.05249 -1.10572 3.04450 1.02378 -0.95587 1.17069 -3.08448 1.14374 -3.01288 -0.98486 -3.08171 -0.95514 1.07288 2.89701 -1.25924 0.72566 -0.25503 1.87191 -2.42638 0.97168 3.07363 -1.11132 -1.12243 0.97952 3.07775 3.10948 -1.07177 1.02647 -0.00005 -0.00003 -0.00004 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00005 0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00008 -0.00017 -0.00005 0.00002 -0.00006 0.00000 0.00011 -0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00007 -0.00003 0.00006 -0.00010 -0.00017 0.00006 0.00010 0.00004 -0.00001 -0.00002 0.00000 0.00004 0.00003 -0.00004 -0.00001 0.00001 -0.00007 0.00005 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00010 0.00001 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00010 -0.00001 0.00003 -0.00012 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00078 -0.00079 -0.00085 0.00004 0.00020 0.00376 0.00380 0.00371 -0.00007 -0.00001 0.00003 -0.00006 -0.00001 0.00004 -0.00011 -0.00005 -0.00001 0.00000 -0.00002 0.00003 -0.00005 -0.00007 -0.00002 0.00008 0.00005 0.00011 0.00004 0.00009 -0.00007 -0.00002 0.00002 -0.00013 -0.00004 0.00001 -0.00015 -0.00006 -0.00013 -0.00011 -0.00002 -0.00008 -0.00007 0.00017 0.00011 0.00012 0.00009 0.00022 0.00009 0.00008 0.00021 0.00008 0.00007 0.00021 0.00008 -0.00004 -0.00010 -0.00006 0.00000 -0.00006 -0.00002 0.00006 0.00000 0.00004 0.00113 0.00124 0.00129 0.00130 0.00141 0.00146 0.00185 0.00181 0.00183 0.00169 0.00166 0.00168 0.00174 0.00171 0.00173 -0.00020 -0.00006 -0.00003 0.00002 0.00003 0.00006 -0.00002 0.00004 0.00005 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00021 0.00000 0.00007 0.00005 0.00001 0.00001 -0.00006 0.00017 -0.00008 0.00008 -0.00006 0.00006 0.00000 -0.00001 0.00007 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00011 0.00003 0.00016 -0.00011 -0.00010 -0.00008 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00005 -0.00017 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00006 0.00011 -0.00001 -0.00017 0.00015 -0.00006 -0.00003 0.00010 -0.00004 0.00002 -0.00008 0.00005 -0.00005 0.00035 0.00042 0.00042 -0.00001 0.00033 0.00184 0.00181 0.00182 0.00001 -0.00001 0.00003 -0.00008 -0.00010 -0.00005 -0.00011 -0.00013 -0.00008 0.00018 0.00017 0.00011 0.00017 0.00016 0.00009 0.00021 0.00020 0.00013 0.00006 0.00002 0.00026 0.00007 0.00002 0.00026 0.00005 0.00001 0.00024 -0.00003 -0.00004 -0.00005 0.00006 0.00005 0.00004 -0.00020 -0.00020 -0.00021 -0.00007 -0.00016 -0.00012 -0.00006 -0.00016 -0.00011 0.00001 -0.00008 -0.00004 -0.00010 0.00001 0.00007 -0.00009 0.00002 0.00008 -0.00008 0.00003 0.00008 0.00011 0.00035 0.00024 0.00046 0.00071 0.00059 0.00022 0.00015 0.00008 0.00005 -0.00002 -0.00009 0.00003 -0.00003 -0.00011 -0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00006 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 0.00007 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00013 0.00010 -0.00011 0.00006 0.00012 -0.00005 0.00007 -0.00006 0.00000 -0.00004 0.00007 -0.00004 0.00017 -0.00007 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00008 0.00005 -0.00001 0.00003 0.00000 0.00008 -0.00013 -0.00007 0.00003 0.00010 -0.00002 -0.00003 0.00005 0.00012 0.00009 -0.00018 0.00018 -0.00019 -0.00002 0.00012 -0.00006 0.00002 -0.00011 0.00004 -0.00002 -0.00043 -0.00037 -0.00044 0.00003 0.00053 0.00560 0.00561 0.00554 -0.00007 -0.00002 0.00007 -0.00014 -0.00010 -0.00001 -0.00022 -0.00018 -0.00009 0.00018 0.00015 0.00014 0.00012 0.00009 0.00008 0.00029 0.00025 0.00024 0.00011 0.00011 0.00018 0.00005 0.00005 0.00013 0.00002 0.00001 0.00009 -0.00009 -0.00016 -0.00016 0.00004 -0.00003 -0.00003 -0.00003 -0.00010 -0.00009 0.00002 0.00006 -0.00003 0.00002 0.00005 -0.00003 0.00008 0.00012 0.00004 -0.00014 -0.00009 0.00001 -0.00008 -0.00003 0.00006 -0.00003 0.00002 0.00012 0.00124 0.00160 0.00153 0.00176 0.00212 0.00205 0.00206 0.00197 0.00191 0.00174 0.00165 0.00159 0.00177 0.00168 0.00162 2.83653 2.64760 2.80030 1.87263 2.36748 2.90198 2.90869 2.09505 2.92971 2.09274 2.08660 2.92372 2.08502 2.92804 2.08745 2.09412 2.92623 2.09532 2.08905 2.09909 2.08907 2.87442 2.90955 2.09484 2.08831 2.08448 2.08663 2.08575 2.03976 1.90634 1.85123 1.91806 1.86807 1.96113 1.94965 1.91244 1.94823 1.89546 1.92435 1.90438 1.90866 1.88140 1.94569 1.94835 1.79035 1.94752 1.90521 1.92020 1.91997 1.91732 1.89657 1.93207 1.91339 1.88383 1.95781 1.89480 1.89947 1.90347 1.93249 1.87354 1.94211 1.91322 1.91738 1.92411 1.91909 1.84554 2.15163 1.92490 2.20661 1.96834 1.87135 1.89164 1.92899 1.95211 1.84554 1.93447 1.92605 1.93926 1.89656 1.87476 1.89115 2.70534 -1.45393 0.62156 -0.03902 3.09303 -1.18364 1.00752 3.06288 3.05952 0.95926 -1.09852 0.96342 -1.13684 3.08856 -1.19421 2.98871 0.93093 -3.04855 1.10358 -0.95375 -0.99163 -3.12269 1.10316 1.18661 -0.94445 -3.00178 1.27993 -0.91170 -3.03780 -2.90824 1.18332 -0.94278 -0.85426 -3.04588 1.11120 -1.27480 2.90369 0.86968 0.91535 -1.18934 3.05983 3.03277 0.92808 -1.10593 0.97893 -1.15400 3.10838 3.10122 0.96829 -1.05252 -1.10564 3.04462 1.02381 -0.95601 1.17061 -3.08447 1.14366 -3.01291 -0.98480 -3.08173 -0.95512 1.07299 2.89825 -1.25764 0.72719 -0.25327 1.87403 -2.42433 0.97375 3.07559 -1.10941 -1.12068 0.98116 3.07934 3.11125 -1.07009 1.02809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.006547 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.470030e-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 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 10 6 23 10 5 7 13 6 14 15 8 16 9 17 18 9 19 20 21 22 11 12 24 25 26 27 28 1.5011 1.4011 1.4819 0.991 1.2528 1.5356 1.5392 1.1086 1.5503 1.1074 1.1042 1.5472 1.1034 1.5494 1.1046 1.1082 1.5485 1.1088 1.1055 1.1108 1.1055 1.5211 1.5397 1.1086 1.105 1.103 1.1042 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 1 1 1 5 5 7 4 4 4 6 6 14 2 2 2 5 5 8 4 4 4 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 7 13 7 13 13 6 14 15 14 15 15 5 8 16 8 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 28 116.8685 109.2252 106.0754 109.891 107.0391 112.3606 111.6998 109.5776 111.6217 108.605 110.2574 109.1151 109.3541 107.7991 111.4702 111.6358 102.5796 111.5873 109.1609 110.021 110.0077 109.8551 108.6675 110.6966 109.6295 107.9337 112.1739 108.5632 108.8364 109.0585 110.7241 107.3442 111.2748 109.6147 109.8656 110.2474 109.9541 105.7361 123.2806 110.2902 126.4264 112.7706 107.2152 108.3932 110.5126 111.8583 105.7428 110.8298 110.3585 111.1098 108.6712 107.4133 108.3559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 5 5 5 16 16 16 4 4 4 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 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 7 13 3 11 5 8 16 6 14 15 6 14 15 6 14 15 9 17 18 9 17 18 9 17 18 2 8 16 2 8 16 2 8 16 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 27 155.029 -83.2826 35.6376 -2.2373 177.1866 -68.1385 57.4053 175.173 175.3012 54.9628 -62.9445 55.2079 -65.1305 176.9622 -68.4108 171.2508 53.3435 -174.6794 63.2218 -54.654 -56.8234 -178.9221 63.202 67.9713 -54.1274 -172.0033 73.3284 -52.2423 -174.0635 -166.6328 67.7966 -54.0246 -48.9463 -174.517 63.6618 -73.0355 166.3785 49.8381 52.4436 -68.1424 175.3171 173.7666 53.1805 -63.3599 56.0874 -66.1227 178.0987 177.6857 55.4756 -60.3031 -63.3532 174.4367 58.6581 -54.7675 67.0758 -176.7274 65.5314 -172.6252 -56.4285 -176.5687 -54.7254 61.4714 165.9865 -72.1489 41.5773 -14.612 107.2527 -139.0212 55.6733 176.1058 -63.6742 -64.3103 56.1222 176.3422 178.1598 -61.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:12,11,9,8,7,5,6,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s6;s7s8;s1s3;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447404 0.000000 2.258291 5.478460 0.000000 1.474494 3.138646 2.725675 0.000000 2.345494 2.437188 4.117190 1.527718 0.000000 3.744159 1.434052 5.227973 2.548635 1.536148 0.000000 2.426274 3.745299 3.234194 1.530076 2.557586 2.984707 0.000000 4.209711 2.443218 5.478842 2.949138 2.565442 1.536659 2.532945 0.000000 3.778890 3.131203 4.501412 2.510808 2.977370 2.558206 1.531366 1.532134 0.000000 1.376633 5.437678 1.208142 2.449887 3.615303 4.943719 3.152691 5.314464 4.579658 0.000000 2.339954 6.694330 2.461090 3.735587 4.618367 6.072692 4.395001 6.501884 5.887078 1.505334 0.000000 3.550873 7.558966 2.985809 4.817060 5.695423 7.153479 5.633613 7.721983 7.068108 2.490388 1.522420 0.000000 2.099069 3.052918 2.427088 1.111525 2.207377 2.985575 2.201450 3.493622 2.898037 2.575407 4.005352 4.792487 0.000000 2.436752 3.368482 4.561911 2.164769 1.109239 2.180048 2.901636 2.947957 3.488284 3.811812 4.521943 5.740281 3.091185 0.000000 2.674017 2.582891 4.314372 2.171864 1.109130 2.173391 3.505728 3.506406 3.948177 3.795936 4.685586 5.534356 2.460325 1.764902 0.000000 4.508739 1.981122 6.200353 3.508008 2.189310 1.117080 3.975366 2.197012 3.522753 5.791075 6.777442 7.863951 3.999816 2.460009 2.559677 0.000000 2.751358 4.553574 2.738424 2.171513 3.506005 3.998982 1.108424 3.497596 2.183705 2.973229 4.247779 5.377356 2.472083 3.888600 4.325808 5.035445 0.000000 2.564973 4.444315 3.767544 2.171267 2.865418 3.390643 1.107537 2.834527 2.182475 3.398715 4.343119 5.745760 3.098932 2.772072 3.883380 4.187521 1.768208 0.000000 4.413631 3.368680 5.937061 3.418593 2.920234 2.168310 2.848256 1.107173 2.173417 5.598555 6.611673 7.950506 4.200590 2.877144 3.932151 2.464135 3.853863 2.703826 0.000000 5.268246 2.594426 6.387102 3.935401 3.502916 2.165738 3.490067 1.108528 2.174312 6.328891 7.567945 8.746270 4.302092 3.946868 4.308617 2.549219 4.334359 3.852285 1.770271 0.000000 4.189181 2.920457 4.481360 2.809529 3.396335 2.885227 2.176237 2.177674 1.107761 4.806733 6.236753 7.246455 2.755405 4.157151 4.168284 3.912168 2.495137 3.096427 3.087680 2.470627 0.000000 4.580795 4.114540 5.158978 3.473007 3.988314 3.508150 2.171391 2.172550 1.107661 5.281681 6.522843 7.758634 3.892334 4.334688 5.007545 4.347451 2.522121 2.496101 2.467158 2.526615 1.763752 0.000000 4.270277 0.976037 4.912092 2.884293 2.690020 2.007131 3.420145 2.646776 2.825502 5.068753 6.435887 7.230387 2.527391 3.737511 2.889377 2.835591 4.039274 4.303038 3.694850 2.835211 2.324585 3.819595 0.000000 2.934750 7.358223 2.911680 4.264950 5.241083 6.621298 4.565446 6.824853 6.096259 2.134816 1.112317 2.179665 4.648284 5.038290 5.491273 7.347477 4.283703 4.337229 6.823267 7.899647 6.536702 6.563149 7.078652 0.000000 2.361172 6.613975 3.308019 3.830157 4.357434 5.868434 4.612856 6.422766 6.058844 2.160830 1.112316 2.182418 4.287359 4.051141 4.354513 6.415366 4.718176 4.409560 6.417537 7.511448 6.524960 6.740283 6.517624 1.773532 0.000000 3.995928 7.819144 2.746659 5.081007 6.163211 7.529707 5.763218 7.990252 7.156639 2.709787 2.179714 1.100379 4.886824 6.346581 6.061192 8.344605 5.312136 5.997806 8.307833 8.968999 7.214962 7.791397 7.361470 2.579996 3.104786 0.000000 4.413312 8.541945 4.015972 5.769062 6.563250 8.057049 6.527499 8.618557 8.001477 3.448291 2.173489 1.096507 5.836482 6.475954 6.396278 8.705905 6.278719 6.510739 8.756592 9.670057 8.250441 8.648308 8.262097 2.489291 2.557516 1.773246 0.000000 3.670845 7.246536 3.280697 4.824423 5.522717 6.976329 5.886179 7.741732 7.222438 2.815650 2.182221 1.097523 4.677166 5.656304 5.154443 7.625804 5.755605 6.108010 8.050071 8.728390 7.321056 8.029234 6.958012 3.102063 2.522066 1.768050 1.769987 0.000000 2.1405476 0.4297714 0.4036809 -9.94918 -9.91132 -9.90282 -9.89838 -9.89498 -9.89493 -9.88823 -1.02523 -0.94309 -0.93790 -0.76126 -0.72021 -0.68587 -0.67345 -0.60381 -0.56973 -0.55768 -0.51301 -0.50413 -0.45409 -0.44623 -0.42793 -0.42200 -0.40991 -0.39589 -0.39340 -0.37991 -0.36845 -0.35573 -0.34469 -0.33881 -0.33053 -0.32556 -0.30588 -0.30192 -0.30010 -0.28690 -0.28532 -0.26300 -0.24865 -0.22878 -0.21432 -0.03324 0.02970 0.06969 0.09335 0.09952 0.10273 0.10524 0.11753 0.12205 0.12577 0.13435 0.14761 0.15622 0.16384 0.16656 0.17266 0.17666 0.17704 0.18010 0.18197 0.19659 0.20837 0.21172 0.21865 0.22631 0.23204 0.23230 0.24294 0.25675 0.27212 0.27525 0.28863 0.29421 0.30620 0.31665 0.33217 0.34849 0.35912 0.37390 0.38131 0.38714 0.39401 0.41097 0.42470 0.43380 0.43840 0.45172 0.47036 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0.07578 0.06153 0.35425 0.34900 0.49186 -1.05773 -0.54498 -1.07914 0.09507 0.07504 0.19745 -0.01839 0.12996 0.77870 0.68836 -1.13469 -0.75032 -1.22246 -0.65306 -0.38228 -0.19437 0.24483 0.28009 -0.05195 0.07939 -0.17678 0.16935 -0.09772 -0.11970 -0.25845 0.12736 0.18948 -0.03932 0.01803 0.04608 -0.12933 -0.03797 0.06797 -0.04252 -0.01939 -0.00390 -0.00507 -0.01661 0.03924 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 1.13237 0.85926 0.94889 0.90022 0.98919 1.24006 1.20653 0.15097 0.44809 0.39687 1.13229 0.85952 0.94366 0.89206 1.28185 1.21197 0.97189 0.48818 0.43964 0.20171 1.13244 0.85924 0.97265 0.83085 1.30741 1.03882 1.07054 0.43478 0.33598 0.23469 1.17444 0.81403 0.74579 0.55255 0.71898 0.91263 0.91721 -0.01067 0.03615 0.14087 1.17425 0.81414 0.72386 0.63690 0.86896 0.89777 0.91752 0.06644 0.16884 0.21816 1.17444 0.81412 0.74236 0.55637 0.90064 0.91298 0.73521 0.09940 0.12325 0.04697 1.17425 0.81421 0.72372 0.62089 0.88319 0.87494 0.92114 0.09976 0.12735 0.19464 1.17427 0.81423 0.72372 0.62616 0.90476 0.85846 0.91049 0.16443 0.04604 0.20742 1.17426 0.81425 0.72106 0.62759 0.86183 0.90383 0.90386 0.06368 0.17845 0.18520 1.17458 0.81394 0.81114 0.21115 0.86980 0.75423 0.84801 0.03115 0.13525 0.08235 1.17421 0.81424 0.72536 0.64356 0.87074 0.92682 0.89847 0.09244 0.19405 0.15421 1.17421 0.81441 0.72561 0.67612 0.88668 0.92543 0.91209 0.16953 0.21956 0.18244 0.51243 0.24481 0.50845 0.27265 0.50949 0.25454 0.51612 0.25829 0.51199 0.24402 0.51065 0.27613 0.51228 0.29232 0.51097 0.25746 0.51512 0.28900 0.51323 0.26650 0.49724 0.17640 0.50544 0.26408 0.50619 0.24826 0.50961 0.24758 0.51399 0.26083 0.51292 0.26396 -0.4880 0.9574 -2.0100 2.2792 -73.6451 -75.5195 -73.4239 8.2335 1.6919 -0.2542 0.5511 -1.3233 0.7723 8.2335 1.6919 -0.2542 -45.3588 -14.7884 20.3215 -5.6755 8.3555 -21.6368 9.4730 -8.2402 -2.2197 15.2378 -2977.8833 -503.5510 -271.2265 62.4057 -23.0914 9.0518 4.7004 2.7420 -4.4482 -614.3553 -549.2935 -137.1807 19.1767 -20.3967 5.4882 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:12,11,9,8,7,5,6,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s6;s7s8;s1s3;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.479712 0.000000 2.336428 5.342753 0.000000 1.501074 3.142945 2.782647 0.000000 2.426526 2.506219 4.193504 1.535650 0.000000 3.829437 1.481852 5.222117 2.552692 1.550325 0.000000 2.488893 3.769557 3.319917 1.539212 2.554575 3.001940 0.000000 4.316446 2.506030 5.511059 2.967139 2.561669 1.547150 2.557294 0.000000 3.855027 3.157917 4.510613 2.530197 2.985809 2.569039 1.549435 1.548505 0.000000 1.401058 5.377476 1.252820 2.473286 3.692439 4.982576 3.209131 5.382359 4.610150 0.000000 2.398901 6.724173 2.479192 3.800102 4.781700 6.215328 4.478910 6.658600 5.968786 1.521091 0.000000 3.760006 7.782408 2.906366 5.011951 6.101560 7.473968 5.663791 7.927223 7.096794 2.548982 1.539699 0.000000 2.111285 2.929326 2.424636 1.108622 2.201411 2.894834 2.177565 3.420517 2.833302 2.565063 4.033526 4.979859 0.000000 2.599050 3.439937 4.725290 2.160970 1.107439 2.180453 2.827468 2.861492 3.409696 3.993244 4.833172 6.284589 3.095884 0.000000 2.690725 2.672983 4.374201 2.179816 1.104173 2.181128 3.508833 3.509457 3.974860 3.834235 4.796845 6.024377 2.505785 1.786951 0.000000 4.596824 2.031124 6.200456 3.496590 2.178021 1.103351 3.978447 2.186305 3.518994 5.843242 6.957503 8.270323 3.902596 2.464960 2.529661 0.000000 2.762523 4.558239 2.810940 2.178151 3.505697 4.008666 1.104631 3.519688 2.197897 2.981171 4.241503 5.221651 2.474640 3.823366 4.337942 5.031588 0.000000 2.676230 4.458322 3.963644 2.165431 2.813502 3.382047 1.108160 2.826440 2.186867 3.558594 4.550106 5.873641 3.081742 2.633876 3.824183 4.164314 1.789434 0.000000 4.502757 3.435366 5.994406 3.392891 2.856256 2.171474 2.836203 1.108782 2.179117 5.677644 6.793684 8.166785 4.106513 2.711247 3.861948 2.462153 3.844578 2.654548 0.000000 5.369147 2.671654 6.392698 3.960782 3.507474 2.172603 3.520458 1.105484 2.198067 6.380616 7.706795 8.928358 4.233752 3.864368 4.328728 2.530500 4.367852 3.845669 1.783902 0.000000 4.217197 2.914080 4.390102 2.821157 3.414811 2.882733 2.188644 2.195973 1.110801 4.757596 6.225247 7.184706 2.672597 4.102531 4.219484 3.896755 2.507135 3.102161 3.101234 2.512397 0.000000 4.664919 4.143901 5.189196 3.491373 3.989469 3.521906 2.187925 2.188243 1.105498 5.329475 6.616653 7.717653 3.834727 4.237284 5.023976 4.349745 2.538861 2.513846 2.491560 2.547732 1.766943 0.000000 4.257242 0.990953 4.711513 2.869133 2.755931 2.035913 3.399289 2.674270 2.804482 4.947874 6.385096 7.328617 2.389143 3.781101 3.013860 2.870439 3.997904 4.274715 3.717137 2.891573 2.274959 3.794760 0.000000 2.728995 7.191084 3.081346 4.106881 5.086757 6.494389 4.461262 6.735662 6.007417 2.130897 1.108556 2.189924 4.550165 4.941553 5.287639 7.219913 4.185709 4.299570 6.717704 7.810286 6.414938 6.507735 6.876889 0.000000 2.512727 6.705662 3.247007 3.982399 4.633094 6.152880 4.896469 6.792591 6.342750 2.143733 1.105045 2.204252 4.299922 4.589788 4.462700 6.753716 4.888326 4.888164 6.872379 7.853690 6.655348 7.079877 6.512324 1.764867 0.000000 4.130106 7.996761 2.748334 5.203137 6.476024 7.735141 5.615880 8.014898 7.001672 2.784408 2.189799 1.103042 5.091155 6.718726 6.534078 8.622886 4.977733 5.892744 8.297894 8.974924 7.021708 7.515496 7.431398 2.568465 3.117629 0.000000 4.570313 8.748138 3.986206 5.927081 6.922587 8.356279 6.550050 8.815642 8.030948 3.499853 2.184684 1.104197 5.994665 6.982043 6.818128 9.093967 6.132134 6.628915 8.965632 9.847752 8.193940 8.617120 8.346927 2.509602 2.561398 1.793262 0.000000 4.038012 7.637441 3.014709 5.170228 6.181484 7.515154 6.032447 8.129939 7.364157 2.850759 2.193859 1.103735 4.946601 6.507209 5.937874 8.294772 5.649883 6.386995 8.481874 9.084177 7.323593 8.087158 7.176262 3.111387 2.556258 1.778656 1.790276 0.000000 2.1539932 0.4108483 0.3932134 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 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= 5085 LenP2D= 17332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.93D-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 -577.174962517573 -577.286258265762 -0.111295748188 -577.390711494929 -0.104453229167 -576.595949913214 0.794761581715 -577.403868758431 -0.807918845217 -577.492922136758 -0.089053378327 -577.495026914226 -0.002104777468 -577.495262124946 -0.000235210720 -577.495289244964 -0.000027120018 -577.495446812637 -0.000157567673 -577.495446715560 0.000000097077 -577.495447012303 -0.000000296744 -577.495447082474 -0.000000070171 -577.495447102799 -0.000000020326 -577.495447103467 -0.000000000668 -577.495447103490 -0.000000000022 -577.495447103495 -0.000000000005 -577.495447103 17 5.752248358755e+02 -2.853081281431e+03 9.484429677027e+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. -1.91986450e-01 3.76687988e-01 -7.90778459e-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 0.002337144 -0.012172473 -0.014073653 0.012809237 -0.016060480 0.022556445 -0.008008367 0.032085121 0.062314913 -0.002065888 -0.000873986 -0.004507138 0.002146791 -0.007415742 -0.006698822 0.005250512 -0.006963608 -0.015777290 -0.003655118 0.008083933 0.004504380 0.009488748 0.001106050 -0.008450892 0.003308839 0.008564408 0.001366956 0.002082404 -0.023451769 -0.052372267 -0.005338129 -0.000073384 -0.011020841 -0.010807348 0.000193370 0.005644377 0.002700431 0.002736829 -0.001563711 -0.000006314 0.004318574 0.001235307 0.002095005 0.002276021 0.000542043 -0.005814932 0.007510100 -0.000987264 0.000819283 -0.001932125 0.000434453 0.001746141 -0.003866680 -0.000884101 -0.002013281 0.000699006 -0.001266398 -0.001104953 -0.002116929 -0.000374064 -0.000538082 -0.000210939 0.002244883 0.000223865 -0.000916876 0.000895046 -0.005518089 0.007900583 0.007848678 0.000072388 -0.000945188 0.003065480 0.001555767 0.004247048 0.005791495 0.000265348 0.002334228 0.001483986 -0.004041676 -0.000771378 -0.003223295 0.002010273 -0.004283715 0.001271297 0.062314913 0.011503841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.505878864184 -577.505979132889 -0.000100268705 -577.505978713763 0.000000419126 -577.506155261189 -0.000176547426 -577.506154719411 0.000000541778 -577.506155557377 -0.000000837966 -577.506155613398 -0.000000056021 -577.506155620784 -0.000000007386 -577.506155621058 -0.000000000274 -577.506155621088 -0.000000000030 -577.506155621088 0.000000000000 -577.506155621 11 5.746777939399e+02 -2.833734865134e+03 9.391202804877e+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 -18.801597 -18.759524 -18.756227 -10.026353 -9.961691 -9.953827 -9.915264 -9.907377 -9.902215 -9.900373 -9.900103 -9.889059 -1.003272 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1.024144 1.066134 1.076155 1.088027 1.095223 1.102619 1.121621 1.125447 1.161533 1.176471 1.200259 1.206888 1.238893 1.312377 1.354123 1.378768 1.422225 1.667876 1.710822 1.775843 22.384481 22.445801 22.559909 22.567710 22.582169 22.642906 22.647416 22.651552 22.672519 41.509647 41.528830 41.549554 29.115394 29.117099 29.118498 15.957583 15.959581 15.960861 15.956480 15.958335 15.956927 15.957307 15.955800 15.957703 2.479612 2.766231 2.540183 1.470068 1.461909 1.473971 1.550898 1.542105 1.446792 1.500198 1.587857 1.395819 1.463877 1.147380 1.191211 1.415226 1.150823 1.692430 1.551137 1.355517 1.267378 1.417282 1.292154 1.341287 1.393281 1.238918 1.197095 1.361053 1.670819 1.448632 1.816596 1.923984 2.157641 2.383673 2.274290 2.245746 1.615768 1.898504 1.204280 1.469396 1.318693 1.126146 1.174219 1.311053 1.277452 1.445564 1.411029 1.370685 1.210794 1.180031 1.517458 1.305699 1.363343 1.341689 1.319226 1.264286 1.521068 1.418774 1.278289 1.388403 1.590136 1.381689 1.667204 1.494634 1.441491 1.463491 1.497913 1.465865 1.666750 1.596572 1.357964 1.485279 1.374761 1.790103 1.708226 1.895435 2.497761 2.185513 2.023604 2.250015 2.246855 2.374492 2.133470 2.488069 2.271306 3.023029 2.103332 1.971562 1.993213 2.234250 2.195984 2.301636 1.750509 2.517748 2.356335 2.462147 2.582490 2.777400 2.858003 2.797366 2.939560 3.051792 2.979746 3.024046 2.934638 3.049451 2.742216 3.046095 2.938605 2.768185 2.559168 2.730311 2.663348 2.672123 2.659090 2.760243 2.832284 2.752176 2.726967 2.696718 3.005585 2.681720 2.863716 2.944635 2.968943 5.104506 4.914245 5.201104 57.406436 57.420181 57.411471 57.404700 57.410220 57.376714 57.372932 57.380079 57.389390 105.849330 105.848039 105.841555 5.746777939399D+02 PT1794.500S Sat Feb 3 10:27:44 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 -0.272455 -0.422760 -0.217374 -0.001999 -0.486851 -0.105743 -0.434112 -0.429984 -0.433999 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80160 -18.75952 -18.75623 -10.02635 -9.96169 -9.95383 -9.91526 -9.90738 -9.90221 -9.90037 -9.90010 -9.88906 -1.00327 -0.92796 -0.92332 -0.75991 -0.71479 -0.68325 -0.67446 -0.60236 -0.56625 -0.55619 -0.51014 -0.50213 -0.44935 -0.44278 -0.42761 -0.42140 -0.40891 -0.39761 -0.39024 -0.37620 -0.36092 -0.35319 -0.34379 -0.34087 -0.33256 -0.32263 -0.30610 -0.30494 -0.29854 -0.28886 -0.28804 -0.26751 -0.25012 -0.22732 -0.21727 -0.04444 0.02403 0.05929 0.08855 0.09367 0.10155 0.10252 0.11370 0.11727 0.11842 0.12807 0.13966 0.15823 0.16347 0.16641 0.16929 0.17272 0.17466 0.17865 0.18936 0.19150 0.19804 0.20455 0.20980 0.21858 0.22667 0.22791 0.23537 0.26071 0.26843 0.27555 0.28079 0.29029 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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 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0.51081 0.25137 0.52045 0.25033 0.51304 0.24451 0.51107 0.28405 0.51142 0.29547 0.51196 0.25716 0.51371 0.29077 0.51371 0.26622 0.49125 0.18408 0.50629 0.25464 0.50770 0.24933 0.50841 0.25601 0.51075 0.27357 0.50964 0.26583 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 -0.283035 -0.438002 -0.250575 0.025442 -0.471870 -0.098647 -0.429521 -0.422413 -0.424803 0.277507 -0.493358 -0.662284 0.227209 0.207895 0.237817 0.229218 0.242450 0.204885 0.193114 0.230882 0.195524 0.220069 0.324670 0.239077 0.242961 0.235579 0.215684 0.224527 0.00000 -1.30772778e-01 5.18227532e-01 -9.18753080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3324 1.3172 -2.3352 2.7016 -72.9909 -74.7738 -74.5346 7.7629 0.9985 0.6293 1.1089 -0.6741 -0.4348 7.7629 0.9985 0.6293 -45.0574 -3.6054 20.0596 -8.5346 11.8412 -24.5681 10.0522 -3.4788 0.1232 13.5885 -3101.7783 -471.2545 -296.1973 55.3294 -18.8085 -0.5251 4.4206 14.1484 -12.1172 -623.5141 -579.8951 -134.3743 25.6313 -20.2815 1.8300 0 -577.5061556 5.733E-9 2.491E-5 0.8244097,-0.5011479,-0.3232618,5.7714932,0.7423563,0.4678936 C01 [X(C9H16O3)] -0.1307728 0.5182275 -0.9187531 @ 0.000037307 -0.000033017 0.000044570 0.000043427 0.000044193 -0.000027553 0.000004882 -0.000008710 0.000050368 -0.000056822 0.000024915 -0.000036925 -0.000021170 0.000012641 -0.000011150 0.000020093 -0.000031103 0.000048923 -0.000010879 0.000033499 0.000008991 0.000005044 0.000021839 -0.000005662 0.000016615 0.000002988 0.000001055 0.000028698 0.000018774 -0.000100023 -0.000059573 0.000022500 0.000047686 0.000049014 -0.000043247 -0.000023145 0.000002440 -0.000003018 0.000013937 0.000005603 -0.000000518 0.000002728 0.000004321 0.000001460 0.000008194 -0.000009538 0.000009163 -0.000000847 -0.000001516 -0.000008368 -0.000001955 0.000000786 -0.000007701 -0.000012040 -0.000007071 0.000005287 -0.000004058 0.000000128 0.000016082 -0.000002195 -0.000001736 0.000012917 -0.000002332 -0.000021449 0.000003272 -0.000014422 -0.000030241 0.000002892 -0.000003618 0.000014521 -0.000020556 0.000001543 0.000011762 -0.000037250 0.000002842 -0.000014105 0.000000467 0.000002711 -0.000003753 -0.000020366 0.000009701 -0.000006788 -0.000019034 0.000002678 156.09449999999998 AuxInfo=1/0/N:12,11,9,8,7,5,6,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s6;s7s8;s1s3;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249531 EM64L-G09RevD.01 3-Feb-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:12,11,9,8,7,5,6,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s6;s7s8;s1s3;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21117.inp" -scrdir="/scratch/" chk=000249531-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 000249531 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| 0.000235 0.000054 0.111883 0.032571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.105857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.4306653641 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:12,11,9,8,7,5,6,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s6;s7s8;s1s3;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.479712 0.000000 2.336427 5.342753 0.000000 1.501074 3.142945 2.782647 0.000000 2.426526 2.506220 4.193503 1.535650 0.000000 3.829436 1.481853 5.222117 2.552692 1.550325 0.000000 2.488893 3.769556 3.319917 1.539211 2.554575 3.001939 0.000000 4.316445 2.506029 5.511059 2.967138 2.561669 1.547149 2.557294 0.000000 3.855026 3.157917 4.510613 2.530197 2.985810 2.569039 1.549435 1.548505 0.000000 1.401057 5.377475 1.252820 2.473286 3.692438 4.982575 3.209130 5.382358 4.610150 0.000000 2.398901 6.724173 2.479192 3.800103 4.781699 6.215328 4.478911 6.658600 5.968787 1.521091 0.000000 3.760006 7.782408 2.906366 5.011951 6.101560 7.473969 5.663791 7.927223 7.096794 2.548983 1.539698 0.000000 2.111284 2.929326 2.424636 1.108621 2.201410 2.894834 2.177565 3.420517 2.833302 2.565063 4.033526 4.979860 0.000000 2.599050 3.439937 4.725290 2.160970 1.107438 2.180453 2.827467 2.861493 3.409696 3.993244 4.833172 6.284589 3.095884 0.000000 2.690724 2.672983 4.374201 2.179816 1.104172 2.181128 3.508832 3.509457 3.974860 3.834234 4.796845 6.024377 2.505785 1.786950 0.000000 4.596824 2.031125 6.200456 3.496590 2.178021 1.103352 3.978447 2.186305 3.518994 5.843242 6.957503 8.270323 3.902596 2.464961 2.529661 0.000000 2.762523 4.558239 2.810941 2.178151 3.505697 4.008666 1.104631 3.519688 2.197897 2.981171 4.241504 5.221651 2.474640 3.823366 4.337941 5.031588 0.000000 2.676230 4.458323 3.963644 2.165432 2.813503 3.382047 1.108160 2.826440 2.186867 3.558594 4.550106 5.873641 3.081742 2.633877 3.824183 4.164315 1.789434 0.000000 4.502757 3.435366 5.994406 3.392890 2.856257 2.171474 2.836203 1.108783 2.179117 5.677643 6.793684 8.166785 4.106513 2.711248 3.861948 2.462153 3.844577 2.654548 0.000000 5.369147 2.671654 6.392699 3.960782 3.507475 2.172603 3.520458 1.105484 2.198067 6.380616 7.706795 8.928358 4.233752 3.864369 4.328729 2.530501 4.367852 3.845670 1.783903 0.000000 4.217196 2.914079 4.390102 2.821156 3.414811 2.882733 2.188644 2.195973 1.110802 4.757595 6.225246 7.184706 2.672596 4.102530 4.219483 3.896755 2.507134 3.102161 3.101234 2.512397 0.000000 4.664919 4.143901 5.189196 3.491373 3.989470 3.521906 2.187925 2.188244 1.105499 5.329475 6.616653 7.717653 3.834727 4.237285 5.023976 4.349745 2.538860 2.513846 2.491561 2.547732 1.766943 0.000000 4.257242 0.990953 4.711513 2.869133 2.755932 2.035913 3.399289 2.674270 2.804482 4.947874 6.385096 7.328617 2.389143 3.781101 3.013861 2.870440 3.997904 4.274716 3.717138 2.891573 2.274959 3.794760 0.000000 2.728995 7.191084 3.081346 4.106881 5.086757 6.494389 4.461262 6.735662 6.007417 2.130897 1.108556 2.189924 4.550165 4.941553 5.287638 7.219914 4.185709 4.299569 6.717704 7.810286 6.414937 6.507735 6.876889 0.000000 2.512728 6.705662 3.247007 3.982400 4.633094 6.152880 4.896469 6.792591 6.342750 2.143734 1.105044 2.204252 4.299922 4.589787 4.462699 6.753716 4.888327 4.888164 6.872379 7.853690 6.655348 7.079877 6.512324 1.764867 0.000000 4.130107 7.996762 2.748334 5.203137 6.476025 7.735141 5.615881 8.014898 7.001672 2.784409 2.189800 1.103043 5.091156 6.718726 6.534078 8.622887 4.977734 5.892745 8.297894 8.974925 7.021708 7.515497 7.431398 2.568465 3.117630 0.000000 4.570313 8.748138 3.986206 5.927082 6.922587 8.356279 6.550051 8.815642 8.030949 3.499854 2.184685 1.104197 5.994665 6.982044 6.818128 9.093967 6.132135 6.628916 8.965632 9.847752 8.193940 8.617120 8.346928 2.509603 2.561399 1.793263 0.000000 4.038012 7.637441 3.014709 5.170229 6.181484 7.515154 6.032447 8.129939 7.364157 2.850759 2.193858 1.103735 4.946601 6.507209 5.937874 8.294772 5.649883 6.386995 8.481874 9.084177 7.323593 8.087158 7.176263 3.111386 2.556258 1.778657 1.790276 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:12,11,9,8,7,5,6,4,10,2,3,1/CRV:9.3,11.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s6;s7s8;s1s3;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1539938 0.4108483 0.3932134 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= 5085 LenP2D= 17332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.93D-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 -577.189464777093 -577.292250810504 -0.102786033411 -577.349633875714 -0.057383065210 -576.855174507934 0.494459367780 -577.463392421926 -0.608217913992 -577.489283736458 -0.025891314532 -577.505439461141 -0.016155724684 -577.506028048360 -0.000588587219 -577.506047266033 -0.000019217673 -577.506048878836 -0.000001612803 -577.506149260071 -0.000100381235 -577.506149428016 -0.000000167945 -577.506149414790 0.000000013227 -577.506149437923 -0.000000023133 -577.506149441312 -0.000000003389 -577.506149441435 -0.000000000123 -577.506149441475 -0.000000000040 -577.506149441481 -0.000000000007 -577.506149441 18 5.746778281235e+02 -2.833734938095e+03 9.391202951658e+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= 1.05D+02 3.30D+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= 1.70D+01 8.97D-01. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 4.90D-02 2.55D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 1.15D-05 3.52D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 9.62D-10 4.25D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 4.05D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.242 -0.156 91.103 -1.663 3.794 92.509 168.096 -5.540 146.812 -4.464 14.865 179.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081S Sat Feb 3 10:32:23 2018 -18.80160 -18.75952 -18.75622 -10.02635 -9.96169 -9.95383 -9.91526 -9.90738 -9.90222 -9.90037 -9.90011 -9.88906 -1.00327 -0.92797 -0.92332 -0.75991 -0.71479 -0.68325 -0.67446 -0.60236 -0.56625 -0.55619 -0.51014 -0.50213 -0.44935 -0.44278 -0.42761 -0.42140 -0.40891 -0.39761 -0.39024 -0.37620 -0.36092 -0.35319 -0.34379 -0.34087 -0.33256 -0.32263 -0.30610 -0.30494 -0.29854 -0.28886 -0.28804 -0.26751 -0.25012 -0.22732 -0.21726 -0.04444 0.02404 0.05929 0.08855 0.09367 0.10154 0.10252 0.11370 0.11727 0.11842 0.12807 0.13966 0.15823 0.16347 0.16641 0.16929 0.17272 0.17466 0.17865 0.18936 0.19150 0.19803 0.20455 0.20980 0.21858 0.22667 0.22791 0.23537 0.26070 0.26842 0.27555 0.28079 0.29028 0.30081 0.31699 0.32590 0.34775 0.34875 0.35830 0.37156 0.37760 0.38340 0.40880 0.41343 0.42658 0.43085 0.44204 0.46160 0.47436 0.50229 0.51161 0.51915 0.52853 0.60450 0.62804 0.64168 0.67178 0.68865 0.71362 0.73588 0.79484 0.82813 0.83490 0.84667 0.87348 0.89367 0.89621 0.92731 0.94628 0.96129 0.97576 0.99544 1.01047 1.02414 1.06614 1.07616 1.08803 1.09522 1.10262 1.12162 1.12545 1.16153 1.17647 1.20025 1.20689 1.23890 1.31238 1.35411 1.37877 1.42222 1.66788 1.71083 1.77584 22.38448 22.44580 22.55991 22.56771 22.58217 22.64290 22.64741 22.65156 22.67252 41.50965 41.52883 41.54955 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 -0.283005 -0.438031 -0.250556 0.025315 -0.471993 -0.098486 -0.429396 -0.422415 -0.424905 0.277462 -0.493329 -0.662276 0.227253 0.207934 0.237840 0.229198 0.242430 0.204873 0.193100 0.230872 0.195548 0.220093 0.324662 0.239070 0.242960 0.235578 0.215680 0.224525 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 -0.283005 -0.113369 -0.250556 0.252567 -0.026219 0.130712 0.017907 0.001557 -0.009264 0.277462 -0.011299 0.013507 0.00000 -1.32952533e-01 4.65720049e-01 -9.46174601e-01 1.29242236e+02 -1.56481049e-01 9.11027132e+01 -1.66302559e+00 3.79432731e+00 9.25094514e+01 -20.6620 -15.1594 -2.5622 0.0005 0.0006 0.0011 17.4001 50.8923 60.8350 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 -17.1058 50.7131 60.7037 80.7683 141.3569 159.7517 192.8649 247.8414 248.8527 256.4823 288.9922 336.4726 359.9200 400.8946 451.7032 482.2913 525.3613 548.4507 639.6282 659.4201 762.2636 791.5680 800.5938 833.2336 856.2562 879.0002 894.6227 923.0343 948.8672 982.1252 1016.0567 1039.9665 1064.5651 1076.6566 1084.2291 1090.3223 1105.8742 1132.2911 1149.5262 1185.6079 1211.7881 1243.2041 1254.4413 1263.9166 1281.2187 1308.5034 1316.3799 1331.2265 1341.8342 1347.3211 1350.8575 1366.5193 1374.6531 1397.6744 1444.4174 1449.8381 1455.3032 1471.6344 1474.1873 1480.9384 1483.1845 1640.2071 2966.4094 2983.6227 2987.0409 2992.4755 2995.7761 2998.7294 3003.5901 3042.9336 3053.0369 3054.7980 3055.5116 3064.0987 3073.9341 3094.9718 3104.2825 3555.9527 2.1316 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