Gaussian 09 GINC-KIMIK2123 CBGUSER 000074432 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 378.20281919999985 0 1 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,24,25,2,3,4,5,6,7,8,9,10,11,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1/rA:33SFFFFFFO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1;s1;;;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s10s18s20;s11s19s21;s2s3s4s10;s5s6s7s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20683.inp" -scrdir="/scratch/" chk=000074432.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074432 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 32 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 8 9 12 13 24 24 24 25 25 25 22 24 23 25 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 22 32 23 33 1.4562 1.4571 1.7461 1.7727 1.35 1.3525 1.3499 1.35 1.3525 1.35 1.3611 1.4232 1.3612 1.4231 1.395 1.3948 1.3818 1.3817 1.3949 1.0864 1.3949 1.0854 1.3949 1.0863 1.3948 1.0854 1.3948 1.0865 1.3949 1.0865 1.3949 1.0866 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 8 8 8 9 9 12 22 23 1 1 14 1 1 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 10 10 18 11 11 19 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 1 1 1 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 13 12 13 13 24 25 14 16 16 15 17 17 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 18 20 20 19 21 21 3 4 10 4 10 10 6 7 11 7 11 11 119.7758 106.3535 107.7515 109.0958 104.9865 108.4868 118.2542 118.2653 119.9901 120.0135 119.9964 119.0408 119.051 121.9082 120.0029 121.2135 118.7829 119.0458 121.9759 118.9772 120.0047 121.3546 118.6387 119.0459 122.1311 118.8202 119.9958 119.2327 120.7705 119.9967 119.2352 120.7672 119.9983 119.6863 120.3153 120.0016 119.683 120.3152 119.9976 120.0005 120.0018 119.9907 120.0076 120.0017 107.9255 109.888 111.0896 107.9273 108.7893 111.1063 107.9356 109.8843 111.0848 107.9287 108.7915 111.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 13 13 8 8 9 9 12 12 24 24 22 22 22 25 25 23 23 23 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 26 26 13 13 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 22 22 24 24 24 23 23 25 25 25 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 14 16 14 16 14 16 15 17 15 17 15 17 18 20 2 3 4 19 21 5 6 7 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 10 20 10 20 11 21 11 21 10 18 10 18 11 19 11 19 -154.3248 25.67 -23.8382 156.1566 90.0082 -89.997 -24.7596 155.2446 -153.478 26.5262 89.9965 -89.9993 -60.0016 120.046 -30.0042 -148.667 92.658 -60.0064 120.0371 -29.9949 -148.6686 92.6561 -179.9922 -0.2887 0.0129 179.7164 179.9963 0.5209 -0.0088 -179.4843 -179.9954 -0.3577 0.0003 179.638 179.9992 0.6118 0.0035 -179.3839 -0.0105 -179.6607 -179.7211 0.6286 -0.0008 -179.6697 -179.6495 0.6816 0.0022 -179.8709 179.4918 -0.3812 -0.0068 -179.8579 179.4011 -0.45 -179.9485 0.0039 -0.3037 179.6487 -179.959 -0.0025 -0.2953 179.6612 179.9526 0.0003 -0.1751 179.8725 179.9629 0.0063 -0.187 179.8565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 14535 NPrTT= 76014 LenC2= 11312 LenP2D= 35262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.56D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00664 0.00970 0.01380 0.01458 0.01736 0.01773 0.02129 0.02145 0.02152 0.02156 0.02157 0.02157 0.02158 0.02161 0.02166 0.02168 0.02176 0.02193 0.02232 0.02257 0.02261 0.02339 0.02823 0.10127 0.10442 0.13155 0.14105 0.14820 0.15141 0.15737 0.15777 0.15897 0.15992 0.15993 0.15999 0.16002 0.16024 0.16083 0.17240 0.18369 0.21281 0.21998 0.22153 0.22945 0.23009 0.23722 0.24007 0.24662 0.24866 0.24952 0.24998 0.25000 0.25001 0.25005 0.25060 0.25515 0.25828 0.26742 0.29484 0.30919 0.35111 0.35207 0.35221 0.35237 0.35244 0.35292 0.35346 0.35461 0.35681 0.41619 0.41999 0.42404 0.42615 0.42779 0.44467 0.45574 0.46447 0.46485 0.46494 0.46612 0.47221 0.48498 0.48575 0.52322 0.52731 0.53009 0.54498 0.55010 0.55028 0.56973 0.63671 0.93016 RFO step: Lambda=-9.37200335D-09. 1 2 0.00037182 0.00000005 0.00000004 0.00000001 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 R29 R30 R31 R32 R33 R34 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 A54 A55 A56 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 3.09297 3.09298 3.58212 3.58211 2.68533 2.62392 2.68523 2.68525 2.62393 2.68532 2.71618 2.60529 2.71618 2.60529 2.64971 2.65394 2.64972 2.65395 2.66946 2.06886 2.66945 2.06887 2.66283 2.06834 2.66283 2.06834 2.66721 2.06384 2.66721 2.06385 2.66433 2.06549 2.66433 2.06549 2.16872 1.85648 1.85774 1.85777 1.85648 1.84421 2.13271 2.13268 2.06297 2.06175 2.15658 2.06295 2.06178 2.15657 2.07032 2.10036 2.11203 2.07032 2.10033 2.11206 2.05896 2.10367 2.12010 2.05897 2.10368 2.12009 2.06112 2.09263 2.12938 2.06112 2.09266 2.12935 2.07501 2.12289 2.08525 2.07500 2.12289 2.08526 2.16459 1.97465 2.14382 2.16455 1.97468 2.14382 1.88506 1.84980 1.97957 1.88353 1.88053 1.98138 1.88514 1.84979 1.97960 1.88345 1.88053 1.98135 -2.70736 0.37066 -0.36340 2.71462 1.60578 -1.59938 -0.36292 2.71501 -2.70686 0.37107 1.60624 -1.59901 -0.06073 3.09794 -1.03354 -3.11910 1.07932 -0.06437 3.09474 -1.03190 -3.11759 1.08095 3.10711 -0.00151 0.03280 -3.07582 -3.10795 0.00212 -0.03359 3.07648 3.10697 -0.00162 0.03276 -3.07584 -3.10791 0.00217 -0.03365 3.07642 -0.00713 -3.13769 3.10126 -0.02931 -0.00701 -3.13750 3.10136 -0.02914 0.00889 -3.14125 -3.10087 0.03218 0.00896 -3.14119 -3.10080 0.03224 -3.13940 -0.01650 -0.00908 3.11382 -3.13904 -0.01661 -0.00879 3.11364 3.14036 0.01562 0.00713 -3.11761 3.13996 0.01564 0.00673 -3.11759 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00006 0.00005 0.00006 0.00005 0.00006 0.00003 0.00005 0.00003 0.00004 0.00003 0.00005 -0.00044 -0.00038 0.00034 0.00033 0.00034 -0.00039 -0.00034 0.00034 0.00033 0.00033 0.00000 0.00004 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00007 0.00000 0.00003 0.00003 0.00007 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00007 0.00002 -0.00003 -0.00002 -0.00007 -0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00003 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00004 -0.00006 0.00004 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00003 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0.00001 0.00008 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00005 0.00006 -0.00009 0.00005 -0.00008 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00004 -0.00005 0.00004 0.00005 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00004 0.00007 -0.00002 -0.00001 -0.00004 0.00004 -0.00004 0.00006 -0.00001 0.00031 0.00032 0.00031 0.00031 0.00032 0.00033 0.00019 0.00020 0.00019 0.00020 0.00021 0.00022 -0.00042 -0.00043 0.00032 0.00025 0.00027 -0.00003 -0.00008 0.00016 0.00010 0.00012 0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00007 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00009 -0.00008 -0.00006 0.00000 -0.00011 -0.00006 0.00003 0.00003 0.00001 0.00000 0.00007 0.00002 0.00006 0.00001 3.09298 3.09298 3.58217 3.58216 2.68536 2.62391 2.68529 2.68528 2.62392 2.68537 2.71623 2.60520 2.71624 2.60520 2.64970 2.65393 2.64970 2.65393 2.66947 2.06886 2.66946 2.06886 2.66283 2.06833 2.66283 2.06833 2.66718 2.06384 2.66718 2.06384 2.66432 2.06548 2.66431 2.06548 2.16869 1.85652 1.85774 1.85777 1.85652 1.84416 2.13274 2.13273 2.06292 2.06176 2.15662 2.06290 2.06178 2.15662 2.07029 2.10035 2.11207 2.07029 2.10032 2.11210 2.05894 2.10371 2.12009 2.05895 2.10371 2.12008 2.06110 2.09262 2.12941 2.06110 2.09264 2.12939 2.07499 2.12291 2.08526 2.07498 2.12291 2.08526 2.16456 1.97464 2.14386 2.16453 1.97466 2.14387 1.88506 1.84975 1.97960 1.88349 1.88060 1.98137 1.88514 1.84975 1.97965 1.88341 1.88059 1.98134 -2.70705 0.37098 -0.36310 2.71493 1.60610 -1.59906 -0.36273 2.71521 -2.70667 0.37128 1.60645 -1.59879 -0.06115 3.09752 -1.03322 -3.11885 1.07959 -0.06440 3.09466 -1.03174 -3.11749 1.08108 3.10715 -0.00149 0.03283 -3.07581 -3.10797 0.00209 -0.03361 3.07645 3.10700 -0.00159 0.03278 -3.07581 -3.10792 0.00214 -0.03366 3.07640 -0.00715 -3.13765 3.10127 -0.02923 -0.00702 -3.13747 3.10134 -0.02911 0.00888 -3.14124 -3.10087 0.03220 0.00895 -3.14119 -3.10080 0.03225 -3.13942 -0.01651 -0.00916 3.11374 -3.13910 -0.01662 -0.00890 3.11358 3.14040 0.01565 0.00714 -3.11760 3.14002 0.01566 0.00679 -3.11758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001375 0.000372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367896e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 8 9 12 13 24 24 24 25 25 25 22 24 23 25 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 22 32 23 33 1.6367 1.6367 1.8956 1.8956 1.421 1.3885 1.421 1.421 1.3885 1.421 1.4373 1.3787 1.4373 1.3787 1.4022 1.4044 1.4022 1.4044 1.4126 1.0948 1.4126 1.0948 1.4091 1.0945 1.4091 1.0945 1.4114 1.0921 1.4114 1.0921 1.4099 1.093 1.4099 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 8 8 8 9 9 12 22 23 1 1 14 1 1 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 10 10 18 11 11 19 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 1 1 1 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 9 12 13 12 13 13 24 25 14 16 16 15 17 17 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 18 20 20 19 21 21 3 4 10 4 10 10 6 7 11 7 11 11 124.2582 106.3686 106.4406 106.4424 106.3685 105.6655 122.195 122.1937 118.1994 118.1297 123.5629 118.1981 118.131 123.5625 118.6203 120.3418 121.0103 118.6203 120.3399 121.0122 117.9699 120.5316 121.4731 117.9703 120.532 121.4723 118.0934 119.8991 122.0044 118.0934 119.9004 122.003 118.8894 121.6328 119.4761 118.8887 121.6329 119.4766 124.0217 113.1392 122.8316 124.0193 113.1406 122.8321 108.0059 105.9859 113.4208 107.9183 107.7465 113.5249 108.0108 105.9852 113.4229 107.9135 107.7466 113.5233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 13 13 8 8 9 9 12 12 24 24 22 22 22 25 25 23 23 23 1 1 16 16 1 1 14 14 1 1 17 17 1 1 15 15 12 12 26 26 13 13 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 22 22 24 24 24 23 23 25 25 25 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 14 16 14 16 14 16 15 17 15 17 15 17 18 20 2 3 4 19 21 5 6 7 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 10 20 10 20 11 21 11 21 10 18 10 18 11 19 11 -155.1206 21.2373 -20.8216 155.5363 92.0041 -91.638 -20.794 155.5585 -155.0917 21.2608 92.031 -91.6165 -3.4798 177.4992 -59.2175 -178.7114 61.8404 -3.6879 177.3155 -59.1235 -178.6249 61.9339 178.0241 -0.0863 1.879 -176.2314 -178.0722 0.1217 -1.9246 176.2693 178.0164 -0.0929 1.8769 -176.2324 -178.07 0.1241 -1.9281 176.266 -0.4084 -179.7764 177.6889 -1.6791 -0.4014 -179.7658 177.6947 -1.6697 0.5093 -179.9805 -177.6666 1.8436 0.5134 -179.9767 -177.6628 1.8471 -179.8741 -0.9454 -0.5201 178.4086 -179.8538 -0.9519 -0.5036 178.3983 179.9296 0.8952 0.4087 -178.6257 179.9063 0.8961 0.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.20281919999985 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,24,25,2,3,4,5,6,7,8,9,10,11,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1/rA:33SFFFFFFO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1;s1;;;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s10s18s20;s11s19s21;s2s3s4s10;s5s6s7s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.272522 0.000000 7.849685 2.185368 0.000000 7.160758 2.210153 2.185332 0.000000 6.272440 6.977611 8.990060 8.905247 0.000000 7.849649 8.990153 11.044117 10.823225 2.185438 0.000000 7.160684 8.905199 10.823068 10.883127 2.210119 2.185319 0.000000 1.456207 7.094913 8.463009 8.050912 6.915913 8.494822 7.455374 0.000000 1.457111 6.935886 8.520960 7.482892 7.074810 8.436167 8.024939 2.520153 0.000000 5.896986 2.287067 2.257159 2.287234 8.436182 10.526437 10.135223 6.460029 6.520471 0.000000 5.896953 8.436153 10.526310 10.135264 2.286904 2.257048 2.287114 6.490688 6.429741 9.571655 0.000000 1.746104 4.689858 6.134542 5.513189 6.443293 8.302432 7.697854 2.569294 2.614719 4.150882 6.659932 0.000000 1.772695 6.449644 8.312019 7.708968 4.666572 6.108524 5.488448 2.614780 2.569340 6.674497 4.124257 2.855571 0.000000 2.725762 4.109597 5.590604 4.537165 6.847547 8.659014 8.381097 3.820597 2.973059 3.658551 7.165680 1.394954 3.649607 0.000000 2.725771 6.847606 8.658979 8.381173 4.109549 5.590598 4.537104 2.945722 3.799637 7.165687 3.658540 3.631001 1.381769 4.643848 0.000000 2.725938 4.423487 5.583581 5.463369 6.648881 8.663343 7.808819 2.917736 3.863404 3.658615 7.165511 1.394784 3.649693 2.415941 3.965941 0.000000 2.725882 6.648880 8.663277 7.808869 4.423350 5.583527 5.463273 3.842310 2.890108 7.165523 3.658613 3.631141 1.381734 3.965941 2.415941 4.643877 0.000000 4.024036 3.058587 4.291973 3.198513 7.412840 9.335194 9.107438 4.950242 4.351027 2.386749 8.082465 2.416127 4.863159 1.394908 5.699975 2.789787 5.162547 0.000000 4.023975 7.412934 9.335191 9.107545 3.058621 4.292006 3.198524 4.321831 4.924570 8.082513 2.386735 4.846749 2.393006 5.699961 1.394870 5.162563 2.789709 6.681854 0.000000 4.024090 3.469001 4.282878 4.415169 7.229757 9.339247 8.583730 4.291876 5.001783 2.386864 8.082332 2.415958 4.863194 2.789715 5.162620 1.394858 5.699899 2.416040 6.229721 0.000000 4.023990 7.229803 9.339211 8.583833 3.468911 4.282865 4.415092 4.976310 4.262187 8.082380 2.386888 4.846825 2.392927 5.162627 2.789664 5.699891 1.394812 6.229712 2.415941 6.681735 0.000000 4.535884 2.632050 3.459090 3.111992 7.592139 9.657511 9.201322 5.139656 5.198111 1.361102 8.503809 2.789780 5.368011 2.415944 5.918880 2.416010 5.918762 1.394843 6.914257 1.394935 6.914159 0.000000 4.535789 7.592171 9.657455 9.201383 2.632049 3.459126 3.112035 5.169258 5.110325 8.503832 1.361163 5.352037 2.763094 5.918835 2.415939 5.918760 2.415897 6.914205 1.394861 6.914147 1.394803 7.361557 0.000000 6.689701 1.350011 1.352528 1.349935 8.243660 10.275460 10.117203 7.426725 7.263928 1.423186 9.590739 4.985243 7.185860 4.307174 7.671832 4.645731 7.471465 2.996894 8.400172 3.465963 8.217610 2.389988 8.654371 0.000000 6.689706 8.243685 10.275390 10.117280 1.349997 1.352455 1.349970 7.237869 7.400768 9.590805 1.423083 7.175385 4.959503 7.671845 4.307227 7.471532 4.645693 8.400145 2.997011 8.217628 3.465947 8.654399 2.390090 9.481690 0.000000 2.890195 4.779958 6.347981 5.002172 7.005280 8.632682 8.560207 4.182677 2.621214 4.525312 7.089636 2.167209 3.693170 1.086373 4.894596 3.408441 3.676989 2.141324 5.865722 3.875905 4.895877 3.392082 5.866197 5.014619 7.733777 0.000000 2.886479 7.002675 8.629996 8.557076 4.780752 6.349341 5.004487 2.593734 4.164324 7.086482 4.526430 3.672127 2.162359 4.890756 1.085392 3.673598 3.406271 5.862086 2.142585 4.892769 3.874921 5.862903 3.392519 7.730818 5.016161 5.320136 0.000000 2.893067 5.254360 6.334297 6.447062 6.651673 8.638294 7.528333 2.575692 4.216597 4.523826 7.088076 2.168456 3.694008 3.409289 3.676740 1.086289 4.895108 3.875832 4.894771 2.139648 5.865337 3.391051 5.865188 5.526511 7.372667 4.321402 3.108429 0.000000 2.889487 6.649042 8.635359 7.525825 5.254283 6.335499 6.447243 4.198131 2.548372 7.084809 4.524958 3.673149 2.163961 3.673292 3.407319 4.891334 1.085442 4.891528 3.874953 5.861679 2.140878 5.861730 3.391402 7.369722 5.527135 3.108336 4.316384 5.322199 0.000000 4.872056 3.110469 4.218611 2.622455 7.959359 9.800224 9.782721 5.904694 4.958463 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AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,24,25,2,3,4,5,6,7,8,9,10,11,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1/rA:33SFFFFFFO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1;s1;;;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s10s18s20;s11s19s21;s2s3s4s10;s5s6s7s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070165 0.000000 8.237235 2.273129 0.000000 7.098274 2.269494 2.271821 0.000000 7.068903 10.130459 11.600675 11.581071 0.000000 8.237198 11.602576 13.299763 13.067625 2.273165 0.000000 7.099458 11.583391 13.067676 12.758014 2.269489 2.271794 0.000000 1.636729 8.079251 8.906893 7.944446 7.425629 8.752491 7.249698 0.000000 1.636732 7.426224 8.752363 7.248599 8.077952 8.907047 7.946248 2.893750 0.000000 6.075939 2.340384 2.235098 2.341732 9.902534 11.632194 11.170234 6.681203 6.741537 0.000000 6.075932 9.906302 11.634143 11.171682 2.340373 2.235100 2.341751 6.741402 6.681147 9.848381 0.000000 1.895578 5.284421 6.346123 5.328080 7.524415 8.963445 8.081685 2.832099 2.833457 4.181748 6.872387 0.000000 1.895573 7.526587 8.964070 8.081424 5.283210 6.346076 5.329177 2.833415 2.832097 6.872207 4.181752 3.021076 0.000000 2.840994 4.381233 5.715309 4.392246 8.190017 9.475859 8.877600 4.078119 3.081246 3.773670 7.363689 1.402168 3.800127 0.000000 2.840974 8.193142 9.477119 8.877696 4.380812 5.715305 4.392689 3.081057 4.078009 7.363893 3.773652 3.800389 1.402172 4.811910 0.000000 2.841798 5.278575 5.919438 5.327542 7.636168 9.344012 8.345387 3.080335 4.082149 3.685382 7.403136 1.404403 3.796913 2.473012 4.124542 0.000000 2.841817 7.637883 9.344423 8.345376 5.276903 5.919368 5.329060 4.082207 3.080456 7.402575 3.685392 3.796712 1.404409 4.123957 2.473016 4.805812 0.000000 4.161384 3.064372 4.321070 3.055895 8.900325 10.312818 9.851605 5.210903 4.468667 2.515593 8.305012 2.420559 5.028872 1.412616 5.891019 2.856369 5.337304 0.000000 4.161362 8.903955 10.314484 9.852260 3.064501 4.321095 3.055887 4.468487 5.210791 8.305194 2.515567 5.029126 2.420558 5.890955 1.412611 5.337941 2.856363 6.896636 0.000000 4.154212 4.248955 4.587338 4.293156 8.387296 10.186603 9.368565 4.464568 5.204415 2.376229 8.334551 2.411272 5.019208 2.841787 5.336161 1.409109 5.874584 2.477452 6.423421 0.000000 4.154224 8.389557 10.187400 9.369077 4.247367 4.587275 4.294617 5.204437 4.464645 8.333973 2.376252 5.019072 2.411280 5.335588 2.841795 5.874705 1.409107 6.422766 2.477456 6.871980 0.000000 4.643908 2.982727 3.610775 3.005697 8.960273 10.614834 10.042187 5.331534 5.331410 1.437338 8.718671 2.748965 5.499969 2.421862 6.074948 2.427561 6.067334 1.411428 7.094177 1.409903 7.081546 0.000000 4.643896 8.963436 10.616208 10.042974 2.981970 3.610758 3.006435 5.331326 5.331506 8.718433 1.437343 5.500020 2.748961 6.074605 2.421856 6.067716 2.427550 7.093815 1.411424 7.081879 1.409903 7.511609 0.000000 6.984299 1.421018 1.388520 1.420961 10.709550 12.317035 12.054483 7.776152 7.414891 1.378658 10.545580 5.113312 7.736099 4.369534 8.358980 4.880525 8.064991 2.962445 9.234538 3.673551 8.963393 2.465409 9.480914 0.000000 6.984266 10.711561 12.317070 12.054256 1.420972 1.388522 1.421012 7.415014 7.776303 10.543792 1.378657 7.735504 5.113269 8.357795 4.369533 8.064604 4.880466 9.232994 2.962477 8.962647 3.673499 9.479641 2.465397 11.315654 0.000000 2.941878 4.929891 6.460990 4.908459 8.392473 9.438030 8.932710 4.398880 2.609435 4.691282 7.272683 2.171538 3.814904 1.094796 5.035758 3.454087 3.821652 2.188053 6.043666 3.935559 5.067435 3.426668 6.019468 5.078949 8.389260 0.000000 2.941813 8.395742 9.439373 8.932549 4.929943 6.461053 4.908618 2.609103 4.398680 7.273163 4.691272 3.815280 2.171522 5.035937 1.094797 3.822394 3.454081 6.043961 2.188070 5.068208 3.935569 6.020034 3.426677 8.390508 5.079016 5.423463 0.000000 2.945749 6.284858 6.774065 6.327200 7.420119 9.205297 7.982822 2.613525 4.405931 4.564802 7.343753 2.175338 3.811256 3.454846 3.819951 1.094516 5.030708 3.949888 5.063762 2.189523 6.025203 3.432600 6.008581 5.837258 7.870470 4.340889 3.249605 0.000000 2.945791 7.420949 9.205211 7.982523 6.282936 6.773993 6.328990 4.406076 2.613780 7.342958 4.564809 3.810890 2.175347 3.819166 3.454852 5.030491 1.094516 5.062893 3.949880 6.024824 2.189513 6.007943 3.432587 7.870377 5.837204 3.248651 4.340881 5.420848 0.000000 5.014670 2.587583 4.092487 2.518327 9.578795 10.872387 10.585074 6.179171 5.049886 2.807013 8.881959 3.413486 5.814405 2.174009 6.771513 3.948395 5.909983 1.092140 7.699788 3.470290 6.946632 2.195180 7.741950 2.711521 9.874520 2.521214 7.019745 5.041642 5.487833 0.000000 5.014656 9.583053 10.874561 10.586018 2.589179 4.092548 2.517028 5.049653 6.179009 8.882492 2.806943 5.814824 3.413495 6.771640 2.174020 5.910865 3.948388 7.700046 1.092141 6.947615 3.470281 7.742628 2.195163 9.876509 2.711603 7.019598 2.521262 5.488945 5.041632 8.547107 0.000000 5.031352 4.651319 4.528837 4.695514 8.744572 10.681352 9.808763 5.079228 6.191023 2.539690 8.952478 3.418805 5.826087 3.934186 5.934834 2.189934 6.770625 3.453762 6.968138 1.093009 7.688111 2.167731 7.746237 3.917757 9.447900 5.027953 5.525071 2.553985 7.013059 4.356275 7.351068 0.000000 5.031370 8.746450 10.681962 9.809393 4.649492 4.528764 4.697208 6.191088 5.079358 8.951648 2.539730 5.825851 3.418813 5.934107 3.934194 6.770627 2.189932 6.967263 3.453766 7.687947 1.093008 7.745697 2.167737 9.448464 3.917705 5.524137 5.027964 7.013342 2.553972 7.349804 4.356263 8.541289 0.000000 0.3226327 0.0706337 0.0634311 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= 245 245 245 245 245 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 14535 NPrTT= 76014 LenC2= 10862 LenP2D= 33821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 237 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1833.66082021809 -1833.61503803943 0.045782178663 -1834.25456559807 -0.639527558639 -1834.26086544764 -0.006299849572 -1834.38672469388 -0.125859246245 -1834.39524331493 -0.008518621046 -1834.39646872806 -0.001225413132 -1834.39656439499 -0.000095666930 -1834.39656658098 -0.000002185991 -1834.39656757568 -0.000000994695 -1834.39646669014 0.000100885540 -1834.39646697370 -0.000000283558 -1834.39646692611 0.000000047583 -1834.39646704624 -0.000000120132 -1834.39646705689 -0.000000010643 -1834.39646705723 -0.000000000337 -1834.39646705741 -0.000000000184 -1834.39646705739 0.000000000018 -1834.39646706 18 1.830051192403e+03 -9.154784619324e+03 3.076396855337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367630. IVT= 247680 IEndB= 247680 NGot= 4160749568 MDV= 3450780239 LenX= 3450780239 LenY= 3450704722 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16004753e-02 -1.28604645e+00 -6.90908897e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008385601 -0.098572812 0.001906003 0.042602879 -0.017910494 0.006678467 -0.022578719 -0.018067309 -0.020010234 -0.014877965 0.001752253 0.043339539 -0.042689699 -0.018025193 -0.006713968 0.022645119 -0.018271787 0.020057794 0.014926526 0.001618180 -0.043423276 0.014252445 0.086912634 -0.157186245 -0.014208618 0.086398365 0.156080153 -0.039162836 -0.032701662 -0.010795670 0.039559285 -0.033116597 0.010708368 -0.035384514 -0.035434615 -0.000423158 0.011036657 -0.021053887 -0.001817368 0.001329594 0.000260293 0.010024522 0.006003288 -0.004700030 -0.015111086 0.002974869 0.001966217 -0.009412280 0.003140485 -0.002975843 0.015819021 -0.000636272 0.003121363 0.011901019 0.002181147 0.002316114 -0.013329385 -0.005173710 -0.001719558 -0.011882716 0.006297227 -0.002630386 0.013752512 0.031421919 0.020960823 0.007221895 -0.031652623 0.021314943 -0.007383008 -0.006087527 0.034136254 -0.029048534 0.005929879 0.034745013 0.029250309 0.003140262 0.004688834 0.004222733 -0.003519608 0.005027576 -0.004286173 0.003858064 0.004721423 -0.003235593 -0.004154423 0.005073139 0.003120579 -0.003748719 -0.001968125 0.003932088 0.003982390 -0.002141143 -0.003877199 -0.003097332 -0.002786990 -0.003732013 0.003304929 -0.002936992 0.003652906 0.157186245 0.032240423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1834.49432287062 -1834.49434491934 -0.000022048721 -1834.49434501673 -0.000000097390 -1834.49434507650 -0.000000059765 -1834.49434510346 -0.000000026961 -1834.49434511277 -0.000000009315 -1834.49434511289 -0.000000000118 -1834.49434511296 -0.000000000065 -1834.49434511308 -0.000000000128 -1834.49434511 9 1.827247684568e+03 -8.936676364682e+03 2.969460818481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367630. IVT= 247680 IEndB= 247680 NGot= 4160749568 MDV= 3450780239 LenX= 3450780239 LenY= 3450704722 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74101 1.22740 0.97769 1.00504 1.12192 0.65556 1.79785 1.79727 1.79667 0.20941 0.20932 0.20761 0.70874 0.70019 0.71169 0.49915 0.49307 0.26487 1.13105 0.86121 1.03301 0.91135 1.32942 1.29098 1.28336 0.45629 0.43817 0.42540 1.13104 0.86120 1.03705 0.89720 1.24100 1.31092 1.35802 0.38936 0.43227 0.45902 1.13105 0.86121 1.03308 0.91158 1.34129 1.25604 1.30631 0.46330 0.41792 0.43753 1.13105 0.86121 1.03302 0.91134 1.32855 1.29121 1.28401 0.45582 0.43827 0.42573 1.13104 0.86120 1.03705 0.89720 1.24160 1.31036 1.35797 0.38973 0.43193 0.45900 1.13105 0.86121 1.03308 0.91159 1.34080 1.25716 1.30568 0.46307 0.41853 0.43721 1.13287 0.85890 0.97965 1.01566 1.24983 1.14123 0.86895 0.49765 0.45644 0.32376 1.13287 0.85890 0.97965 1.01566 1.24991 1.14105 0.86904 0.49769 0.45634 0.32382 1.13228 0.85935 0.94741 0.87593 1.09867 1.20806 1.15397 0.27047 0.37079 0.32152 1.13228 0.85935 0.94741 0.87594 1.09954 1.20720 1.15396 0.27133 0.36992 0.32153 1.17445 0.81389 0.74481 0.58094 0.80918 0.81920 0.94143 0.08215 0.13902 -0.01694 1.17445 0.81389 0.74481 0.58094 0.80928 0.81911 0.94142 0.08266 0.13851 -0.01692 1.17439 0.81402 0.75506 0.55970 0.85185 0.80561 0.95376 0.04054 0.12372 0.14072 1.17439 0.81402 0.75506 0.55970 0.85156 0.80588 0.95377 0.04092 0.12328 0.14077 1.17439 0.81406 0.75630 0.54285 0.86535 0.80596 0.94073 0.08487 0.12377 0.09725 1.17439 0.81406 0.75630 0.54284 0.86507 0.80627 0.94071 0.08528 0.12339 0.09720 1.17433 0.81410 0.75227 0.53301 0.88245 0.82819 0.92254 0.13009 0.17189 0.09219 1.17433 0.81410 0.75227 0.53302 0.88227 0.82838 0.92253 0.13046 0.17152 0.09217 1.17435 0.81409 0.75282 0.56035 0.86688 0.82401 0.93531 0.10565 0.17128 0.13930 1.17435 0.81409 0.75282 0.56035 0.86662 0.82426 0.93532 0.10593 0.17098 0.13933 1.17450 0.81402 0.78107 0.30827 0.75290 0.79324 0.97231 0.01778 0.11305 -0.10968 1.17450 0.81402 0.78106 0.30829 0.75306 0.79309 0.97229 0.01808 0.11272 -0.10964 1.17480 0.81416 0.82435 0.19777 0.76944 0.75622 0.75517 0.09602 0.09455 0.11645 1.17480 0.81416 0.82435 0.19777 0.76927 0.75639 0.75516 0.09596 0.09460 0.11645 0.50509 0.20863 0.50509 0.20861 0.50550 0.20542 0.50550 0.20544 0.50902 0.20849 0.50901 0.20848 0.50765 0.21348 0.50765 0.21348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F F F F O O O O C C C C C C C C C C C C C C H H H H H H H H 0.875534 -0.160243 -0.117072 -0.159315 -0.160206 -0.117076 -0.159358 -0.524946 -0.524922 -0.238453 -0.238458 -0.088120 -0.088148 -0.219358 -0.219355 -0.205546 -0.205507 -0.301052 -0.301052 -0.344037 -0.344044 0.382553 0.382539 0.401082 0.401090 0.286283 0.286308 0.289085 0.289057 0.282497 0.282502 0.278870 0.278869 0.00000 -8.25115431e-04 -1.04671879e+00 1.63135404e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 -2.6605 0.0004 2.6605 -169.4906 -179.7878 -138.7917 -0.0026 3.7588 -0.0041 -6.8005 -17.0977 23.8983 -0.0026 3.7588 -0.0041 0.5792 -195.3629 0.0625 -0.0984 33.7632 -0.0171 0.0760 -43.4202 0.0301 -0.9148 -15252.4066 -3050.8192 -924.2307 6.8002 196.5883 6.1481 -0.0578 178.6294 -0.0439 -2919.5150 -2402.4328 -700.2017 -0.0850 59.8521 1.8112 0 -1834.4943451 2.644E-9 1.185E-5 -5.0560304,-12.7117545,17.767785,-0.0019008,2.7945902,-0.0030601 C01 [X(C14H8F6O4S1)] -0.0008251 -1.0467188 0.0001631 @ -0.000000365 0.000011185 0.000003324 -0.000001233 -0.000000402 0.000003140 -0.000004177 -0.000000129 0.000000150 -0.000008460 0.000004421 0.000003264 -0.000000141 -0.000004635 -0.000005106 0.000003440 -0.000000191 -0.000000453 0.000005912 0.000000742 -0.000000828 0.000000328 0.000003531 0.000002797 -0.000000051 0.000000178 -0.000005109 -0.000023009 -0.000006543 0.000026751 0.000014299 -0.000017806 -0.000025887 -0.000016924 -0.000016037 -0.000000297 0.000023025 -0.000019356 0.000001615 0.000007575 0.000011544 0.000001906 -0.000014236 0.000011224 -0.000002070 0.000012310 0.000003478 0.000000597 -0.000016064 0.000007979 -0.000002956 -0.000014557 -0.000015374 -0.000013257 0.000013221 -0.000017770 0.000013259 -0.000004721 -0.000005055 -0.000003992 0.000007191 -0.000005155 0.000003039 0.000023212 0.000015500 0.000000669 -0.000016885 0.000021410 0.000000656 0.000025420 -0.000001565 -0.000047240 -0.000016522 0.000011638 0.000046263 0.000000305 -0.000000166 -0.000003134 0.000001061 0.000000303 0.000003594 -0.000002599 -0.000002258 -0.000001208 0.000002499 -0.000002571 0.000000587 0.000001600 0.000005367 -0.000002579 -0.000002185 0.000005303 0.000002682 0.000001846 0.000000343 -0.000000909 -0.000001114 0.000000868 0.000000730 378.20281919999985 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,24,25,2,3,4,5,6,7,8,9,10,11,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1/rA:33SFFFFFFO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1;s1;;;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s10s18s20;s11s19s21;s2s3s4s10;s5s6s7s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074432 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H8F6O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.20281919999985 0 1 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,24,25,2,3,4,5,6,7,8,9,10,11,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1/rA:33SFFFFFFO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1;s1;;;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s10s18s20;s11s19s21;s2s3s4s10;s5s6s7s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9899.inp" -scrdir="/scratch/" chk=000074432-Freq.chk nprocshared=8 mem=31GB #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 000074432 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 32 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000049 0.000017 0.011487 0.004248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.644486e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2305.4735273344 274 644 274 97 97 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.20281919999985 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,24,25,2,3,4,5,6,7,8,9,10,11,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1/rA:33SFFFFFFO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1;s1;;;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s10s18s20;s11s19s21;s2s3s4s10;s5s6s7s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070165 0.000000 8.237235 2.273129 0.000000 7.098275 2.269495 2.271821 0.000000 7.068903 10.130460 11.600675 11.581072 0.000000 8.237197 11.602576 13.299762 13.067625 2.273164 0.000000 7.099458 11.583392 13.067676 12.758014 2.269489 2.271794 0.000000 1.636728 8.079251 8.906892 7.944446 7.425629 8.752491 7.249698 0.000000 1.636733 7.426224 8.752363 7.248599 8.077952 8.907048 7.946249 2.893750 0.000000 6.075940 2.340384 2.235097 2.341732 9.902535 11.632193 11.170234 6.681203 6.741538 0.000000 6.075931 9.906302 11.634142 11.171682 2.340373 2.235100 2.341752 6.741402 6.681148 9.848381 0.000000 1.895579 5.284421 6.346122 5.328080 7.524415 8.963445 8.081685 2.832099 2.833458 4.181747 6.872388 0.000000 1.895573 7.526587 8.964069 8.081425 5.283209 6.346075 5.329176 2.833416 2.832098 6.872207 4.181752 3.021077 0.000000 2.840994 4.381233 5.715309 4.392247 8.190017 9.475858 8.877600 4.078119 3.081246 3.773670 7.363689 1.402168 3.800127 0.000000 2.840974 8.193142 9.477119 8.877697 4.380812 5.715305 4.392689 3.081058 4.078010 7.363893 3.773651 3.800390 1.402171 4.811910 0.000000 2.841798 5.278576 5.919438 5.327542 7.636169 9.344012 8.345387 3.080334 4.082149 3.685382 7.403136 1.404403 3.796913 2.473013 4.124542 0.000000 2.841817 7.637883 9.344422 8.345376 5.276902 5.919367 5.329060 4.082207 3.080456 7.402575 3.685392 3.796712 1.404409 4.123957 2.473015 4.805811 0.000000 4.161385 3.064372 4.321070 3.055895 8.900326 10.312818 9.851605 5.210903 4.468668 2.515593 8.305012 2.420559 5.028872 1.412616 5.891019 2.856369 5.337304 0.000000 4.161361 8.903955 10.314483 9.852260 3.064501 4.321095 3.055888 4.468487 5.210791 8.305194 2.515567 5.029126 2.420557 5.890954 1.412610 5.337941 2.856363 6.896636 0.000000 4.154212 4.248955 4.587338 4.293157 8.387296 10.186602 9.368565 4.464567 5.204415 2.376230 8.334551 2.411271 5.019208 2.841787 5.336161 1.409110 5.874584 2.477452 6.423421 0.000000 4.154224 8.389557 10.187399 9.369077 4.247367 4.587275 4.294618 5.204437 4.464645 8.333973 2.376252 5.019073 2.411279 5.335588 2.841795 5.874705 1.409106 6.422766 2.477455 6.871980 0.000000 4.643909 2.982726 3.610774 3.005697 8.960273 10.614834 10.042188 5.331534 5.331411 1.437338 8.718671 2.748965 5.499969 2.421863 6.074948 2.427561 6.067334 1.411428 7.094177 1.409903 7.081546 0.000000 4.643896 8.963437 10.616208 10.042974 2.981970 3.610758 3.006435 5.331327 5.331507 8.718433 1.437343 5.500020 2.748961 6.074605 2.421856 6.067716 2.427550 7.093815 1.411424 7.081878 1.409903 7.511610 0.000000 6.984299 1.421018 1.388520 1.420961 10.709550 12.317035 12.054484 7.776152 7.414890 1.378658 10.545580 5.113311 7.736099 4.369534 8.358980 4.880525 8.064991 2.962445 9.234537 3.673551 8.963393 2.465408 9.480914 0.000000 6.984267 10.711561 12.317070 12.054256 1.420972 1.388521 1.421012 7.415015 7.776304 10.543792 1.378658 7.735504 5.113269 8.357795 4.369533 8.064604 4.880466 9.232995 2.962478 8.962648 3.673500 9.479642 2.465397 11.315655 0.000000 2.941878 4.929891 6.460990 4.908459 8.392473 9.438030 8.932710 4.398881 2.609435 4.691282 7.272683 2.171539 3.814905 1.094796 5.035758 3.454088 3.821652 2.188053 6.043665 3.935559 5.067435 3.426669 6.019469 5.078949 8.389260 0.000000 2.941812 8.395742 9.439372 8.932549 4.929943 6.461053 4.908618 2.609103 4.398680 7.273163 4.691273 3.815279 2.171522 5.035936 1.094798 3.822393 3.454081 6.043961 2.188071 5.068208 3.935569 6.020034 3.426677 8.390508 5.079017 5.423463 0.000000 2.945750 6.284858 6.774065 6.327201 7.420120 9.205296 7.982822 2.613525 4.405931 4.564803 7.343752 2.175338 3.811256 3.454847 3.819951 1.094516 5.030707 3.949888 5.063762 2.189523 6.025202 3.432601 6.008581 5.837259 7.870470 4.340890 3.249604 0.000000 2.945790 7.420948 9.205211 7.982523 6.282936 6.773993 6.328990 4.406076 2.613780 7.342957 4.564809 3.810890 2.175347 3.819166 3.454852 5.030490 1.094516 5.062893 3.949880 6.024823 2.189512 6.007943 3.432587 7.870377 5.837205 3.248651 4.340881 5.420847 0.000000 5.014670 2.587583 4.092487 2.518328 9.578795 10.872387 10.585074 6.179170 5.049886 2.807013 8.881959 3.413486 5.814405 2.174009 6.771513 3.948395 5.909983 1.092140 7.699787 3.470290 6.946631 2.195180 7.741950 2.711521 9.874520 2.521214 7.019745 5.041643 5.487832 0.000000 5.014656 9.583054 10.874561 10.586018 2.589179 4.092548 2.517029 5.049653 6.179010 8.882492 2.806943 5.814824 3.413495 6.771640 2.174020 5.910865 3.948388 7.700046 1.092142 6.947615 3.470282 7.742628 2.195163 9.876509 2.711604 7.019599 2.521262 5.488945 5.041632 8.547107 0.000000 5.031352 4.651318 4.528836 4.695513 8.744573 10.681352 9.808764 5.079229 6.191023 2.539690 8.952478 3.418805 5.826087 3.934186 5.934835 2.189934 6.770625 3.453761 6.968138 1.093008 7.688111 2.167731 7.746237 3.917756 9.447901 5.027953 5.525071 2.553985 7.013058 4.356274 7.351068 0.000000 5.031370 8.746450 10.681962 9.809393 4.649491 4.528764 4.697208 6.191088 5.079358 8.951649 2.539730 5.825852 3.418813 5.934107 3.934194 6.770627 2.189933 6.967263 3.453766 7.687947 1.093009 7.745697 2.167737 9.448464 3.917705 5.524137 5.027965 7.013342 2.553973 7.349805 4.356263 8.541289 0.000000 C14H8F6O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.20281919999985 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,24,25,2,3,4,5,6,7,8,9,10,11,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1/rA:33SFFFFFFO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s1;s1;;;s1;s1;s12;s13;s12;s13;s14;s15;s16;s17;s10s18s20;s11s19s21;s2s3s4s10;s5s6s7s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3226327 0.0706337 0.0634311 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= 14535 NPrTT= 76014 LenC2= 10862 LenP2D= 33821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 237 239 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1833.71061846510 -1833.21305925483 0.497559210273 -1834.07154505953 -0.858485804703 -1833.61022000781 0.461325051723 -1834.46652874607 -0.856308738263 -1834.48241726359 -0.015888517522 -1834.49391542047 -0.011498156877 -1834.49440899921 -0.000493578740 -1834.49442462438 -0.000015625164 -1834.49443591543 -0.000011291058 -1834.49443741277 -0.000001497332 -1834.49436842137 0.000068991394 -1834.49436864465 -0.000000223282 -1834.49436854168 0.000000102978 -1834.49436871107 -0.000000169393 -1834.49436872655 -0.000000015484 -1834.49436872784 -0.000000001283 -1834.49436872821 -0.000000000368 -1834.49436872822 -0.000000000010 -1834.49436873 19 1.827247512806e+03 -8.936675984413e+03 2.969460575545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368074. IVT= 248124 IEndB= 248124 NGot= 4160749568 MDV= 3450779795 LenX= 3450779795 LenY= 3450704278 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= 37675 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160748960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720130222. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.39D+02 8.89D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.01D+02 4.21D+00. 99 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.14D+00 1.89D-01. 99 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.27D-03 3.53D-03. 96 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.38D-07 7.49D-05. 27 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.69D-11 7.88D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.37D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 522 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.699 0.010 153.603 0.116 -0.011 177.053 377.008 0.020 284.386 -16.111 -0.030 455.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2228.600S Tue Jun 6 16:54:31 2017 -88.31209 -24.34134 -24.34133 -24.33608 -24.33606 -24.33577 -24.33575 -18.87763 -18.87763 -18.77813 -18.77813 -10.22917 -10.22917 -10.03140 -10.03140 -9.98308 -9.98307 -9.96615 -9.96615 -9.96548 -9.96548 -9.96430 -9.96429 -9.96170 -9.96169 -7.90403 -5.92387 -5.92192 -5.92119 -1.23557 -1.23557 -1.15398 -1.15398 -1.14475 -1.14475 -1.06034 -1.06034 -0.98352 -0.89323 -0.84223 -0.84161 -0.76591 -0.75623 -0.73815 -0.73792 -0.70048 -0.67694 -0.64474 -0.61865 -0.61657 -0.61189 -0.59676 -0.56574 -0.56253 -0.56115 -0.56114 -0.55525 -0.55391 -0.52300 -0.48490 -0.47976 -0.47075 -0.45110 -0.44961 -0.44060 -0.43825 -0.43294 -0.43069 -0.43011 -0.42936 -0.42266 -0.42229 -0.41589 -0.41560 -0.41022 -0.40036 -0.39748 -0.39733 -0.39608 -0.38634 -0.38541 -0.37906 -0.37737 -0.37663 -0.37662 -0.35702 -0.35519 -0.35466 -0.35120 -0.28306 -0.28194 -0.27441 -0.26730 -0.26698 -0.25517 -0.25450 -0.24883 -0.10932 -0.09573 -0.08937 -0.08749 -0.08551 -0.02789 -0.01900 -0.00801 -0.00790 -0.00723 -0.00026 0.00057 0.02476 0.02780 0.04714 0.04951 0.05596 0.06365 0.08666 0.08857 0.10498 0.10639 0.11193 0.11928 0.12849 0.13255 0.15559 0.15745 0.16914 0.17376 0.18493 0.18671 0.19491 0.21648 0.22163 0.23872 0.24148 0.24745 0.24800 0.25184 0.26740 0.26997 0.27043 0.27597 0.27801 0.29553 0.29958 0.30193 0.30525 0.31165 0.31506 0.31968 0.32628 0.33822 0.34672 0.35118 0.35620 0.35780 0.36840 0.37227 0.37765 0.38313 0.38717 0.38883 0.39347 0.40039 0.41816 0.43045 0.43791 0.45175 0.45938 0.46701 0.51235 0.51798 0.53901 0.55709 0.56497 0.56736 0.57996 0.57999 0.58549 0.60715 0.61497 0.63064 0.63070 0.65756 0.67217 0.67658 0.67835 0.68874 0.69677 0.71204 0.71888 0.74614 0.74995 0.75057 0.76553 0.76740 0.78021 0.79139 0.79194 0.83677 0.84316 0.84444 0.85652 0.86717 0.87003 0.87079 0.87502 0.87791 0.91229 0.91909 0.93060 0.93147 0.96215 0.96556 0.97478 0.98392 0.99816 1.00165 1.03623 1.04964 1.06899 1.07442 1.07781 1.07812 1.11375 1.12874 1.13958 1.14846 1.17359 1.17407 1.20855 1.21198 1.31833 1.34896 1.40067 1.42043 1.44089 1.50314 1.64771 1.65301 1.71874 1.71879 1.83081 1.83214 2.17588 2.17958 5.04594 5.09562 5.15894 7.44199 22.18091 22.18927 22.21545 22.24107 22.46115 22.48676 22.52179 22.52336 22.56843 22.59235 22.65838 22.66526 22.71466 22.73465 41.42451 41.42985 41.48125 41.48194 52.85266 52.85267 52.89688 52.89761 53.03686 53.03743 191.70051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F F F F O O O O C C C C C C C C C C C C C C H H H H H H H H 0.875559 -0.160240 -0.117070 -0.159317 -0.160203 -0.117075 -0.159361 -0.524945 -0.524921 -0.238458 -0.238465 -0.088156 -0.088185 -0.219317 -0.219313 -0.205544 -0.205507 -0.301137 -0.301136 -0.344023 -0.344029 0.382616 0.382601 0.401071 0.401080 0.286271 0.286296 0.289086 0.289059 0.282510 0.282515 0.278870 0.278869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S F F F F F F O O O O C C C C C C C C C C C C C C 0.875559 -0.160240 -0.117070 -0.159317 -0.160203 -0.117075 -0.159361 -0.524945 -0.524921 -0.238458 -0.238465 -0.088156 -0.088185 0.066955 0.066983 0.083542 0.083552 -0.018627 -0.018621 -0.065152 -0.065160 0.382616 0.382601 0.401071 0.401080 0.00000 2.84732031e-04 -1.04666147e+00 4.74178020e-05 2.54698914e+02 1.02014563e-02 1.53602573e+02 1.16287478e-01 -1.05380219e-02 1.77053095e+02 -3.3509 -0.9855 -0.0015 -0.0009 0.0015 4.8328 11.1264 16.5007 22.7919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1262 16.0541 22.7916 36.6868 39.2204 56.8740 62.3177 83.2192 89.6252 108.1390 135.6065 138.7818 164.7842 201.4697 202.0716 256.4782 274.8900 291.1178 304.7786 331.3386 338.3554 344.9582 373.4104 373.7175 398.1288 409.2745 410.8505 419.6997 446.2928 463.7052 486.0244 520.2248 523.2124 532.4400 532.8113 582.8895 586.0645 614.6919 618.4566 645.0828 650.8455 711.2642 714.0094 729.9822 732.4256 784.2795 824.3968 827.3116 846.5722 847.0329 848.9606 855.8727 928.6146 954.6416 957.9829 974.0843 977.1375 991.6032 992.3854 992.6001 995.5593 1048.0513 1052.5047 1067.4776 1069.5705 1113.2394 1118.7376 1144.9042 1148.1213 1166.9532 1174.5547 1188.1655 1191.4458 1291.8290 1295.1447 1392.1594 1394.6818 1401.9859 1405.0811 1466.2971 1469.4827 1587.8104 1587.9044 1609.9956 1613.1642 3157.9079 3158.1932 3160.3628 3160.6889 3184.7303 3184.7448 3189.7270 3189.8448 15.8054 14.0603 11.5096 4.7092 6.9976 5.7059 9.7650 13.0399 12.0854 10.4092 11.0300 9.3647 10.7731 13.2334 13.1780 10.8607 8.0923 9.4833 9.8327 7.1171 10.7352 7.2150 13.1592 14.1487 7.3348 2.9305 2.9268 10.4782 12.1242 12.3162 5.7810 3.6543 5.3628 9.1671 8.3286 10.8618 10.7054 8.1539 8.3187 10.1827 9.9827 3.7933 3.8475 9.9988 9.5084 15.1837 1.2858 1.3073 3.0816 3.1285 2.0859 2.1854 16.3934 1.3976 1.4037 1.3776 1.4046 8.3354 5.3742 9.1575 5.1274 2.6911 3.0545 7.4488 5.7135 1.3176 1.3231 8.4632 6.2306 2.1318 2.3052 1.6568 1.6717 1.2712 1.2650 11.2442 9.7634 3.0401 3.2026 2.2361 2.2304 6.1488 6.1676 8.0862 8.1413 1.0905 1.0907 1.0901 1.0904 1.0964 1.0964 1.0959 1.0960 0.0012 0.0021 0.0035 0.0037 0.0063 0.0109 0.0223 0.0532 0.0572 0.0717 0.1195 0.1063 0.1724 0.3165 0.3170 0.4209 0.3603 0.4735 0.5381 0.4604 0.7241 0.5058 1.0811 1.1643 0.6850 0.2892 0.2911 1.0875 1.4228 1.5603 0.8046 0.5827 0.8650 1.5312 1.3931 2.1743 2.1664 1.8152 1.8747 2.4966 2.4915 1.1307 1.1557 3.1392 3.0053 5.5026 0.5149 0.5272 1.3012 1.3225 0.8858 0.9432 8.3289 0.7504 0.7590 0.7702 0.7901 4.8290 3.1183 5.3159 2.9942 1.7416 1.9936 5.0010 3.8510 0.9620 0.9757 6.5361 4.8390 1.7104 1.8737 1.3781 1.3981 1.2499 1.2502 12.8398 11.1893 3.5207 3.7253 2.8326 2.8376 9.1336 9.1625 12.3494 12.4825 6.4074 6.4099 6.4150 6.4181 6.5521 6.5518 6.5696 6.5707 0.1147 0.3119 0.0296 0.0262 0.2581 0.8164 0.1376 5.4112 0.2266 4.4499 1.9929 1.0604 0.0104 1.8000 4.4240 1.1117 13.0635 3.2004 4.4882 0.6112 34.6759 12.1233 0.4632 0.6868 7.0963 0.1535 0.0465 10.3136 24.7369 0.2652 12.7459 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