Gaussian 09 GINC-KIMIK2072 CBGUSER 000227604 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.19159999999988 0 1 AuxInfo=1/0/N:11,9,10,15,14,6,7,16,12,8,13,5,3,4,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,14.1/rA:32SOOO1CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s9s10;s1s8;s3s4s8;s12;s14;s1s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12886.inp" -scrdir="/scratch/" chk=000227604.chk nprocshared=4 mem=3GB #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 000227604 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 32 16 16 16 12 12 12 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 16 12 16 5 28 13 32 13 6 7 8 9 17 18 10 19 20 12 13 21 11 22 23 11 24 25 26 27 14 15 29 16 30 31 1.7531 1.7423 1.4347 0.991 1.37 0.9969 1.2112 1.5431 1.5374 1.5735 1.5311 1.1112 1.1047 1.531 1.1075 1.1105 1.4821 1.516 1.1294 1.5347 1.1073 1.1073 1.5343 1.1075 1.1075 1.1061 1.1077 1.3625 1.4459 1.088 1.3597 1.0825 1.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 12 5 13 2 2 2 6 6 7 5 5 5 9 9 17 5 5 5 10 10 19 5 5 5 12 12 13 6 6 6 11 11 22 7 7 7 11 11 24 9 9 9 10 10 26 1 1 8 3 3 4 12 12 15 14 14 16 1 1 15 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 28 32 6 7 8 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 12 13 21 13 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 8 14 14 4 8 8 15 29 29 16 30 30 15 31 31 92.8393 111.4114 112.9394 108.3012 103.7531 109.8281 111.7838 110.9847 111.8844 112.007 107.5876 111.5082 109.848 110.7264 104.8624 112.0451 110.3032 107.948 110.6597 110.5697 105.0528 113.5829 110.2902 106.3815 107.9619 109.9848 108.5462 111.2845 109.562 110.2367 109.8285 110.044 105.7352 111.7327 110.0374 109.3742 110.0637 109.8203 105.6295 111.4891 109.9462 109.6677 109.9413 109.6577 105.9892 119.6108 109.9175 130.4678 120.1718 110.2924 129.5228 113.3753 124.1969 122.424 113.6602 121.2732 125.0665 110.2074 121.0646 128.7279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 16 16 12 12 28 28 28 32 32 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 13 13 21 21 5 5 12 12 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 8 8 12 12 29 29 14 14 30 30 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 12 12 16 16 5 5 5 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 8 14 15 31 6 7 8 4 8 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 12 13 21 12 13 21 12 13 21 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 1 14 1 14 1 14 3 4 3 4 3 4 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 29 15 29 16 30 16 30 1 31 1 31 -179.5246 -0.165 0.118 179.9763 64.8463 -176.2483 -56.5012 -3.6376 177.5516 166.632 45.8162 -68.6483 52.9388 -67.8769 177.6585 -72.737 166.4473 51.9827 -168.9271 67.3152 -46.9475 -52.4426 -176.2003 69.5371 72.7368 -51.021 -165.2836 -57.9601 63.3817 -179.0927 -177.6837 -56.3419 61.1837 56.6967 178.0385 -64.4359 -54.3811 -176.0337 68.0069 65.1163 -56.5363 -172.4957 -179.533 58.8144 -57.145 53.6914 -68.8893 175.501 177.2491 54.6684 -60.9413 -66.777 170.6423 55.0325 -144.2047 36.5867 93.1606 -86.048 -25.1132 155.6782 140.3063 -38.3608 -95.0651 86.2678 24.1259 -154.5412 55.3853 177.58 -66.2588 176.8826 -60.9227 55.2384 -67.1139 55.0808 171.242 -55.1145 -177.3121 66.5354 67.4511 -54.7464 -170.899 -176.6667 61.1357 -55.0169 0.169 179.4696 179.4372 -1.2622 -0.0847 179.99 -179.3993 0.6754 -0.0433 -179.8878 179.8786 0.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 8185 LenP2D= 27073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.22D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00283 0.00489 0.00522 0.00636 0.00980 0.01496 0.01796 0.01863 0.02001 0.02080 0.02085 0.02158 0.02242 0.02317 0.03638 0.03846 0.04100 0.04238 0.04390 0.04586 0.04756 0.04775 0.04963 0.05357 0.05436 0.05493 0.05877 0.06280 0.06656 0.07097 0.07725 0.08071 0.08135 0.08185 0.08445 0.08506 0.08693 0.09546 0.12048 0.12217 0.13525 0.14488 0.15246 0.15905 0.16044 0.16177 0.16844 0.17984 0.18744 0.20825 0.21918 0.22335 0.23550 0.24626 0.25125 0.26790 0.27070 0.27662 0.28032 0.28091 0.29079 0.29315 0.29874 0.30273 0.30601 0.31322 0.32528 0.32566 0.32859 0.32870 0.32878 0.32939 0.32957 0.33021 0.33048 0.33329 0.34999 0.35720 0.36410 0.36544 0.37393 0.38688 0.40798 0.48338 0.49095 0.49589 0.52321 0.57597 0.94397 RFO step: Lambda=-1.07546519D-07. 1 2 3 0.00148901 0.00000177 0.00000000 0.00000131 0.00000009 0.00000009 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 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 A57 A58 A59 A60 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.42753 3.38795 2.78890 1.88825 2.62943 1.88351 2.37724 2.94170 2.91716 2.98903 2.92737 2.09265 2.09400 2.92296 2.08634 2.09238 2.86713 2.89336 2.08555 2.92403 2.09191 2.09706 2.92398 2.09647 2.09100 2.09203 2.09676 2.62460 2.72666 2.06262 2.61877 2.06496 2.05704 1.57896 1.87212 1.91531 1.91249 1.84008 1.91961 1.91521 1.92799 1.94645 1.98174 1.85166 1.92788 1.90829 1.92985 1.85867 1.97402 1.91136 1.85524 1.93851 1.91408 1.86573 2.00060 1.93388 1.89176 1.88089 1.89467 1.85640 1.94114 1.90558 1.92742 1.92408 1.91249 1.85109 1.94447 1.92402 1.90536 1.91299 1.92240 1.85241 1.94150 1.92329 1.90213 1.92668 1.90197 1.86646 2.08645 1.92977 2.26682 2.12159 1.95158 2.20993 1.98689 2.12345 2.17227 1.98397 2.15394 2.14527 1.94514 2.08016 2.25788 -3.13317 -0.00804 0.00549 -3.13579 1.17292 -3.05028 -0.94968 -0.05507 3.07393 2.93379 0.83751 -1.17006 0.92120 -1.17508 3.10054 -1.23185 2.95506 0.94749 -2.98778 1.12319 -0.88648 -0.92962 -3.10184 1.17169 1.21253 -0.95969 -2.96935 -1.09785 1.03538 3.06615 3.07201 -1.07794 0.95283 0.93719 3.07043 -1.18199 -0.94224 -3.06931 1.18507 1.12164 -1.00543 -3.03423 -3.12052 1.03560 -0.99321 0.96770 -1.16016 3.09468 3.12506 0.99719 -1.03114 -1.09974 3.05558 1.02724 -2.31560 0.84608 1.80584 -1.31566 -0.19801 2.96367 2.52037 -0.63460 -1.56118 1.56704 0.46787 -2.68710 0.94290 3.08565 -1.15452 3.05918 -1.08126 0.96176 -1.19306 0.94969 2.99271 -0.95722 -3.09801 1.14030 1.17702 -0.96377 -3.00865 -3.07430 1.06809 -0.97679 0.00870 3.11541 3.13163 -0.04485 -0.00470 3.13311 -3.11029 0.02753 -0.00170 3.13954 -3.13953 0.00171 0.00002 -0.00002 -0.00003 -0.00001 -0.00013 -0.00001 -0.00009 -0.00001 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00007 -0.00009 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00018 -0.00003 -0.00026 -0.00004 0.00025 0.00004 -0.00007 -0.00001 0.00004 0.00012 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00011 -0.00014 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00017 -0.00013 0.00000 0.00004 -0.00005 0.00004 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00005 -0.00032 0.00000 0.00024 0.00008 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00020 -0.00006 0.00027 -0.00004 0.00001 0.00003 0.00004 0.00009 -0.00011 0.00002 0.00001 -0.00002 0.00000 0.00009 -0.00008 -0.00031 0.00011 -0.00005 -0.00015 0.00054 0.00060 0.00061 0.00022 0.00012 0.00000 -0.00004 0.00000 -0.00007 -0.00011 -0.00007 -0.00008 -0.00013 -0.00008 0.00011 0.00013 0.00014 0.00016 0.00018 0.00018 0.00015 0.00017 0.00017 0.00014 0.00018 0.00006 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0.00138 0.00125 0.00027 0.00024 0.00018 -0.00001 0.00007 0.00000 -0.00018 -0.00010 0.00017 -0.00002 0.00006 -0.00014 -0.00020 -0.00011 0.00003 -0.00002 0.00006 -0.00011 -0.00016 -0.00008 0.00011 0.00017 0.00016 0.00008 0.00014 0.00013 0.00011 0.00016 0.00016 -0.00001 0.00001 -0.00003 0.00013 0.00015 0.00011 0.00006 0.00008 0.00004 -0.00005 0.00000 0.00002 -0.00005 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00210 0.00172 0.00246 0.00208 0.00203 0.00164 -0.00321 -0.00324 -0.00348 -0.00351 -0.00312 -0.00315 0.00010 0.00007 0.00004 0.00013 0.00011 0.00007 0.00014 0.00012 0.00008 -0.00007 -0.00001 0.00001 -0.00011 -0.00006 -0.00004 -0.00017 -0.00011 -0.00010 0.00021 0.00005 0.00056 0.00041 -0.00018 -0.00017 -0.00003 -0.00002 0.00007 0.00012 0.00005 0.00010 3.42776 3.38790 2.78865 1.88824 2.62951 1.88353 2.37714 2.94166 2.91710 2.98916 2.92734 2.09264 2.09404 2.92299 2.08635 2.09238 2.86689 2.89303 2.08557 2.92399 2.09193 2.09704 2.92396 2.09647 2.09100 2.09204 2.09673 2.62447 2.72664 2.06260 2.61868 2.06494 2.05700 1.57891 1.87260 1.91520 1.91256 1.84015 1.91961 1.91531 1.92789 1.94632 1.98168 1.85172 1.92788 1.90843 1.92980 1.85857 1.97397 1.91134 1.85524 1.93859 1.91413 1.86567 2.00038 1.93349 1.89178 1.88129 1.89474 1.85657 1.94111 1.90564 1.92739 1.92404 1.91250 1.85111 1.94445 1.92400 1.90545 1.91297 1.92241 1.85236 1.94150 1.92323 1.90217 1.92669 1.90199 1.86643 2.08616 1.92972 2.26717 2.12158 1.95165 2.20988 1.98694 2.12355 2.17211 1.98396 2.15396 2.14526 1.94521 2.08011 2.25787 -3.13363 -0.00818 0.00553 -3.13579 1.17410 -3.04890 -0.94842 -0.05480 3.07417 2.93396 0.83750 -1.16999 0.92120 -1.17526 3.10044 -1.23168 2.95504 0.94756 -2.98792 1.12299 -0.88658 -0.92959 -3.10186 1.17175 1.21242 -0.95985 -2.96942 -1.09773 1.03555 3.06631 3.07209 -1.07780 0.95295 0.93730 3.07059 -1.18184 -0.94225 -3.06930 1.18504 1.12177 -1.00528 -3.03412 -3.12046 1.03568 -0.99317 0.96766 -1.16016 3.09470 3.12501 0.99719 -1.03113 -1.09978 3.05559 1.02726 -2.31350 0.84779 1.80830 -1.31359 -0.19598 2.96531 2.51716 -0.63784 -1.56466 1.56353 0.46474 -2.69025 0.94300 3.08572 -1.15448 3.05931 -1.08115 0.96183 -1.19292 0.94981 2.99279 -0.95728 -3.09802 1.14031 1.17691 -0.96383 -3.00869 -3.07447 1.06798 -0.97688 0.00891 3.11547 3.13219 -0.04444 -0.00489 3.13294 -3.11032 0.02751 -0.00163 3.13966 -3.13948 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000019 0.009357 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014201e-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 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 16 12 16 5 28 13 32 13 6 7 8 9 17 18 10 19 20 12 13 21 11 22 23 11 24 25 26 27 14 15 29 16 30 31 1.8138 1.7928 1.4758 0.9992 1.3914 0.9967 1.258 1.5567 1.5437 1.5817 1.5491 1.1074 1.1081 1.5468 1.104 1.1072 1.5172 1.5311 1.1036 1.5473 1.107 1.1097 1.5473 1.1094 1.1065 1.1071 1.1096 1.3889 1.4429 1.0915 1.3858 1.0927 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A57 A58 A59 A60 12 5 13 2 2 2 6 6 7 5 5 5 9 9 17 5 5 5 10 10 19 5 5 5 12 12 13 6 6 6 11 11 22 7 7 7 11 11 24 9 9 9 10 10 26 1 1 8 3 3 4 12 12 15 14 14 16 1 1 15 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 28 32 6 7 8 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 12 13 21 13 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 8 14 14 4 8 8 15 29 29 16 30 30 15 31 31 90.468 107.2648 109.7392 109.5776 105.429 109.9856 109.7334 110.4654 111.5236 113.5452 106.0923 110.4592 109.3367 110.5723 106.4941 113.103 109.5131 106.2975 111.0682 109.6688 106.8986 114.626 110.8033 108.3899 107.7673 108.5564 106.3641 111.219 109.1817 110.4328 110.2416 109.5773 106.0596 111.4098 110.2382 109.1693 109.6063 110.1452 106.1351 111.2395 110.1962 108.9838 110.3908 108.9747 106.9402 119.5449 110.5675 129.8794 121.5584 111.8172 126.6199 113.8404 121.6648 124.4619 113.6731 123.4117 122.9148 111.4486 119.1847 129.3668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 16 16 12 12 28 28 28 32 32 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 13 13 21 21 5 5 12 12 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 8 8 12 12 29 29 14 14 30 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 12 12 16 16 5 5 5 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 8 14 15 31 6 7 8 4 8 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 12 13 21 12 13 21 12 13 21 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 1 14 1 14 1 14 3 4 3 4 3 4 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 29 15 29 16 30 16 30 1 31 1 -179.5172 -0.4606 0.3147 -179.6674 67.2032 -174.768 -54.4125 -3.1552 176.123 168.0935 47.9857 -67.0396 52.7808 -67.3271 177.6477 -70.5796 169.3126 54.2873 -171.1874 64.3538 -50.7913 -53.2634 -177.7222 67.1327 69.4728 -54.986 -170.1311 -62.9021 59.3232 175.6776 176.0133 -61.7614 54.593 53.6971 175.9224 -67.7232 -53.9862 -175.8583 67.8995 64.2654 -57.6066 -173.8489 -178.7924 59.3356 -56.9067 55.4454 -66.4724 177.3124 179.0528 57.135 -59.0802 -63.0103 175.0719 58.8567 -132.6743 48.4767 103.4669 -75.382 -11.3452 169.8059 144.4066 -36.3598 -89.449 89.7847 26.8067 -153.9597 54.0243 176.7947 -66.1491 175.2782 -61.9514 55.1049 -68.3573 54.4131 171.4694 -54.8445 -177.5029 65.3343 67.4384 -55.22 -172.3829 -176.1444 61.1972 -55.9657 0.4987 178.5 179.4291 -2.5695 -0.2695 179.5139 -178.2063 1.5771 -0.0974 179.8824 -179.882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.19159999999988 AuxInfo=1/0/N:11,9,10,15,14,6,7,16,12,8,13,5,3,4,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,14.1/rA:32SOOO1CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s9s10;s1s8;s3s4s8;s12;s14;s1s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701941 0.000000 3.641553 4.299224 0.000000 4.492949 2.881589 2.238665 0.000000 4.103098 1.434660 3.630791 2.985163 0.000000 5.303051 2.414471 3.832428 3.272284 1.543081 0.000000 4.319138 2.338936 4.861253 4.470301 1.537412 2.550592 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74103 1.22737 0.97742 1.00731 1.08999 0.83744 1.79339 1.80409 1.80009 0.21087 0.20967 0.20970 0.64501 0.77638 0.73340 0.34965 0.75558 0.53133 1.13226 0.85950 0.93446 0.93180 1.30858 1.07048 1.09211 0.49736 0.27751 0.36702 1.13232 0.85940 0.95231 0.87640 1.25802 1.08270 1.12426 0.50601 0.28294 0.32617 1.13243 0.85923 0.97048 0.83701 1.03722 1.19551 1.18424 0.36737 0.31202 0.32408 1.17449 0.81390 0.74177 0.50043 0.86214 0.90125 0.73915 -0.01328 0.03028 -0.05069 1.17426 0.81410 0.72034 0.66462 0.86675 0.90734 0.90370 0.10445 0.18235 0.18401 1.17424 0.81412 0.72100 0.65610 0.92922 0.85072 0.89955 0.20328 0.09422 0.14459 1.17421 0.81390 0.71765 0.66187 0.88441 0.84368 0.94309 -0.01660 0.02683 0.18728 1.17427 0.81426 0.72205 0.62125 0.91031 0.87079 0.88754 0.17993 0.06973 0.15726 1.17426 0.81426 0.72128 0.62238 0.86925 0.90872 0.89118 0.08080 0.17803 0.15127 1.17428 0.81427 0.72301 0.62167 0.87947 0.86494 0.91927 0.11944 0.07668 0.19374 1.17431 0.81384 0.73852 0.63186 0.89899 0.85506 0.87113 -0.05364 0.29733 -0.04103 1.17461 0.81376 0.80845 0.23333 0.71663 0.93859 0.80145 0.17609 0.11642 0.05871 1.17435 0.81403 0.75029 0.53911 0.88512 0.79795 0.95055 0.05021 0.19381 0.16494 1.17438 0.81416 0.75715 0.44655 0.90444 0.80426 0.91979 0.10778 0.21688 0.01216 1.17434 0.81417 0.75770 0.61871 0.88894 0.84826 0.90918 0.15828 0.28901 0.08008 0.50896 0.26122 0.51698 0.26390 0.51196 0.24537 0.50919 0.26330 0.49948 0.22685 0.51457 0.28311 0.51644 0.27720 0.51623 0.27938 0.51459 0.28085 0.51575 0.27884 0.51379 0.29102 0.47595 0.16722 0.50757 0.17840 0.51639 0.23421 0.51182 0.21622 0.47022 0.15078 0.5955 -0.1707 1.5544 1.6733 -94.1133 -98.7673 -105.4512 -2.0029 1.2086 -4.6487 5.3306 0.6766 -6.0073 -2.0029 1.2086 -4.6487 -2.0188 -38.6839 -40.2541 12.2953 11.8080 -15.7161 1.0556 -12.9854 9.9818 -0.8942 -2752.0600 -1162.3366 -846.3069 -103.8876 102.4475 8.8499 -95.9975 148.5603 21.5002 -696.3519 -593.9467 -293.9456 18.0420 29.2162 -7.6860 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 0 224.19159999999988 AuxInfo=1/0/N:11,9,10,15,14,6,7,16,12,8,13,5,3,4,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,14.1/rA:32SOOO1CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s9s10;s1s8;s3s4s8;s12;s14;s1s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846498 0.000000 3.820872 4.345521 0.000000 4.750492 2.802618 2.313183 0.000000 4.130646 1.475825 3.711248 2.980829 0.000000 5.310981 2.478094 3.964795 3.358767 1.556682 0.000000 4.221528 2.402764 4.945128 4.464514 1.543696 2.535548 0.000000 2.881954 2.505117 2.421550 2.494923 1.581727 2.578163 2.583894 0.000000 5.474872 3.865712 4.378351 4.519051 2.597994 1.549097 2.983976 3.202849 0.000000 4.398362 3.810042 5.272994 5.385923 2.578625 2.973130 1.546766 3.190471 2.554023 0.000000 5.543295 4.295431 5.474242 5.607822 3.025678 2.555193 2.556152 3.804246 1.547329 1.547301 0.000000 1.813768 3.077764 3.166473 3.260095 2.608409 3.956051 3.057660 1.517221 4.557269 3.779889 4.823218 0.000000 3.738319 2.977101 1.391436 1.257981 2.562496 3.054193 3.931586 1.531102 3.881028 4.593838 4.898279 2.462516 0.000000 2.643616 3.099487 4.166871 3.638805 3.252226 4.743661 3.575619 2.633086 5.602964 4.633382 5.781941 1.388877 3.277636 0.000000 2.636598 4.498210 5.129476 4.923312 4.593775 6.099606 4.650562 3.852638 6.812354 5.527419 6.834121 2.372949 4.494952 1.442887 0.000000 1.792828 5.322096 5.086423 5.487202 5.048071 6.460931 5.005874 4.040722 6.886659 5.516863 6.844632 2.560686 4.777695 2.368133 1.385794 0.000000 6.194357 2.577984 4.987692 4.019136 2.145974 1.107384 2.781913 3.502447 2.182208 3.364230 2.827220 4.740048 3.967161 5.316595 6.688572 7.190591 0.000000 5.623967 2.798482 3.466650 2.742068 2.203866 1.108099 3.504439 2.777227 2.198622 3.989235 3.520164 4.232380 2.649455 5.011645 6.404485 6.791170 1.775096 0.000000 3.707563 2.671856 5.189081 4.719576 2.177259 3.495899 1.104042 2.775758 3.996891 2.199808 3.520893 2.652104 4.178551 2.892010 3.768768 4.172927 3.780622 4.349285 0.000000 5.278515 2.508201 5.807908 4.993677 2.137356 2.780408 1.107240 3.507658 3.365603 2.184343 2.823210 4.012794 4.686068 4.295799 5.384747 5.901954 2.566990 3.787139 1.776391 0.000000 2.824951 3.441371 2.431846 3.283699 2.195743 2.752365 2.872299 1.103628 2.799834 2.899748 3.375387 2.141424 2.124717 3.469499 4.483868 4.346999 3.792631 3.013653 3.192403 3.881163 0.000000 6.527295 4.641593 5.021202 5.125521 3.539852 2.179909 3.975486 4.189309 1.106990 3.514073 2.192007 5.605270 4.624817 6.634365 7.880334 7.970288 2.492089 2.522519 5.031385 4.168325 3.787427 0.000000 4.926905 4.299244 3.694857 4.386358 2.923434 2.198054 3.437895 2.938109 1.109714 2.865274 2.185501 4.272708 3.523687 5.489178 6.607215 6.500890 3.104604 2.527704 4.284236 4.085653 2.226543 1.771034 0.000000 3.582919 4.231356 4.769279 5.314876 2.890017 3.411121 2.193275 2.906960 2.857723 1.109402 2.185619 3.350458 4.328487 4.404062 5.155878 4.899208 4.070374 4.257528 2.529399 3.104501 2.344019 3.872123 2.724004 0.000000 4.944213 4.571892 6.317675 6.400178 3.521730 3.971054 2.177346 4.174363 3.513341 1.106511 2.190389 4.514357 5.630765 5.209357 5.924387 5.877648 4.177751 5.029284 2.523756 2.502670 3.910691 4.354429 3.873351 1.771278 0.000000 5.962256 5.365225 6.006966 6.464857 4.032431 3.515961 3.517737 4.569329 2.191475 2.193939 1.107056 5.534932 5.644366 6.594966 7.540929 7.375720 3.842334 4.363830 4.367352 3.838973 3.922989 2.547772 2.490911 2.499225 2.544070 0.000000 6.423590 4.431407 6.306678 6.103371 3.427230 2.838403 2.833329 4.534069 2.177688 2.177546 1.109556 5.534673 5.577512 6.321101 7.417525 7.576271 2.659944 3.843343 3.837347 2.649097 4.297117 2.486494 3.092360 3.093037 2.490024 1.781151 0.000000 5.081808 0.999221 3.899414 1.989422 2.012917 2.690648 3.273931 2.611355 4.167797 4.560736 4.893829 3.286548 2.520858 3.314815 4.739260 5.580538 2.899683 2.593988 3.553153 3.457390 3.598579 4.841947 4.483620 4.860088 5.420468 5.931922 5.094650 0.000000 3.695396 2.489487 4.519643 3.390667 3.129972 4.578749 3.585767 2.944443 5.680688 4.897504 5.925923 2.170696 3.393122 1.091491 2.248469 3.398870 4.969812 4.801236 3.009601 4.064766 3.955684 6.642791 5.743287 4.897507 5.484385 6.855050 6.304072 2.661301 0.000000 3.692067 5.080381 6.072412 5.629113 5.410503 6.939886 5.413176 4.825549 7.752920 6.398466 7.734014 3.399168 5.377506 2.238835 1.092728 2.181786 7.427720 7.239302 4.466875 6.009633 5.531013 8.811187 7.619570 6.117955 6.709114 8.480272 8.231601 5.310904 2.662373 0.000000 2.510460 6.398869 5.954405 6.516171 6.097337 7.492329 5.954518 5.068314 7.822880 6.337353 7.700921 3.620536 5.783064 3.425019 2.240303 1.088538 8.233059 7.836368 5.084014 6.846065 5.266106 8.907662 7.384200 5.652508 6.591907 8.143236 8.456408 6.666488 4.415781 2.671089 0.000000 4.644010 4.886678 0.996712 2.390837 4.459672 4.597229 5.798041 3.292136 5.112835 6.207622 6.322996 3.967237 1.966297 4.786930 5.721520 5.755063 5.549682 3.905952 6.048514 6.592018 3.410822 5.629404 4.469737 5.750062 7.266736 6.867910 7.103568 4.268235 5.031096 6.581617 6.591972 0.000000 0.6535036 0.3803286 0.3266024 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 8175 LenP2D= 26947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.37D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1089.16643732731 -1089.16149539589 0.004941931421 -1089.51706023179 -0.355564835895 -1089.48774090783 0.029319323958 -1089.61809993655 -0.130359028727 -1089.62743628890 -0.009336352341 -1089.62819991421 -0.000763625314 -1089.62827191231 -0.000071998104 -1089.62827842172 -0.000006509402 -1089.62828851688 -0.000010095168 -1089.62828889837 -0.000000381481 -1089.62828885384 0.000000044526 -1089.62828919616 -0.000000342317 -1089.62828922422 -0.000000028064 -1089.62828922574 -0.000000001523 -1089.62828922581 -0.000000000070 -1089.62828922588 -0.000000000065 -1089.62828922587 0.000000000006 -1089.62828923 18 1.086044592914e+03 -5.175591830720e+03 1.692494692466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34269446e-01 -6.71702383e-02 6.11548801e-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 29 30 31 32 16 8 8 8 6 6 6 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 0.005169058 0.002118802 0.044029256 -0.010746094 -0.006008519 -0.028001086 -0.001152000 -0.001916005 0.029068565 -0.002499999 -0.037930406 -0.059295365 0.001083987 -0.001659964 0.000285169 0.006000576 0.000876898 -0.001767889 -0.001773446 0.005424703 -0.001675627 0.022423368 0.009857024 0.008966778 0.009063102 -0.003759721 0.004657445 -0.000556408 0.009422330 0.001739026 0.005378471 0.004211146 0.004111142 0.004910433 0.000517630 0.000907150 0.006202173 0.029004845 0.041408746 -0.020589453 0.003096127 -0.024209052 0.007851713 -0.005403298 -0.026842559 -0.011409250 0.004816935 0.005930419 -0.002477083 0.002849676 0.001555734 -0.002293280 -0.001663077 0.001078033 0.001027805 -0.002708135 0.001029493 0.001746730 -0.003530562 0.002603078 -0.008244793 -0.009214392 -0.010316229 0.000100635 -0.000323266 0.000306591 -0.000664109 0.000481715 0.001544268 0.000192900 -0.000676464 0.001682157 -0.000291542 -0.000051360 0.000175689 0.000442680 0.000306922 0.001069986 -0.000472306 -0.000675855 -0.001955519 0.001244830 -0.003664281 0.003784519 0.002864494 -0.000456361 0.000223822 -0.006341177 0.002166990 -0.003282127 -0.006025025 0.002713733 0.005206832 -0.000166989 0.001776191 -0.004018446 0.059295365 0.012459044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.64280462688 -1089.64283958226 -0.000034955377 -1089.64283949563 0.000000086632 -1089.64283983303 -0.000000337404 -1089.64283991722 -0.000000084189 -1089.64283993709 -0.000000019869 -1089.64283993759 -0.000000000501 -1089.64283993768 -0.000000000088 -1089.64283993767 0.000000000006 -1089.64283994 9 1.085200366854e+03 -5.139783212377e+03 1.675089486897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.00442 -0.00226 0.00032 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74106 1.22732 0.97810 1.00708 1.09250 0.85725 1.79347 1.80319 1.79883 0.21106 0.21002 0.21018 0.64239 0.76127 0.71281 0.40534 0.74323 0.55954 1.13234 0.85943 0.93994 0.94078 1.30372 1.06326 1.07451 0.50566 0.27009 0.37742 1.13237 0.85934 0.95668 0.88696 1.25531 1.07103 1.11790 0.49974 0.27465 0.34127 1.13252 0.85917 0.97243 0.86286 1.03779 1.20450 1.13792 0.38537 0.34824 0.31495 1.17455 0.81391 0.73916 0.52272 0.85457 0.89324 0.72920 -0.00029 0.04680 -0.03445 1.17429 0.81412 0.72089 0.66044 0.85994 0.90486 0.89920 0.09694 0.18056 0.17532 1.17426 0.81413 0.72157 0.66017 0.93195 0.84708 0.89357 0.20551 0.09218 0.13155 1.17425 0.81390 0.71874 0.67275 0.87553 0.83165 0.94779 0.00722 0.02512 0.17678 1.17430 0.81426 0.72210 0.62767 0.90896 0.86504 0.88145 0.17910 0.07269 0.15866 1.17429 0.81427 0.72132 0.63028 0.86474 0.90722 0.88574 0.08476 0.17347 0.14666 1.17430 0.81428 0.72272 0.62865 0.87450 0.86015 0.91810 0.11878 0.08279 0.19221 1.17444 0.81386 0.73817 0.64941 0.88671 0.83269 0.83848 -0.03089 0.26258 -0.02069 1.17472 0.81378 0.80840 0.27255 0.69910 0.92021 0.78705 0.18547 0.11624 0.04874 1.17438 0.81407 0.75270 0.53800 0.87694 0.80874 0.93148 0.04834 0.19769 0.14527 1.17441 0.81421 0.75840 0.45603 0.90375 0.80633 0.89969 0.11426 0.19171 0.02255 1.17444 0.81418 0.75687 0.63428 0.85420 0.85049 0.88850 0.15644 0.28729 0.09604 0.51023 0.26097 0.51536 0.27412 0.51268 0.24640 0.51084 0.26868 0.50997 0.21821 0.51419 0.28333 0.51554 0.28295 0.51530 0.28079 0.51451 0.28224 0.51498 0.27962 0.51310 0.29487 0.47182 0.17318 0.50609 0.19983 0.51102 0.24401 0.50711 0.23038 0.47122 0.14591 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 S O O O C C C 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 0.245380 -0.467145 -0.395252 -0.255759 0.260583 -0.486547 -0.471959 -0.243735 -0.404212 -0.402751 -0.386488 -0.144740 0.173744 -0.287617 -0.141336 -0.512726 0.228801 0.210521 0.240917 0.220481 0.271820 0.202479 0.201508 0.203914 0.203248 0.205404 0.192028 0.354997 0.294081 0.244976 0.262510 0.382875 0.00000 1.36406515e-01 -5.65977649e-02 7.59032578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3467 -0.1439 1.9293 1.9654 -93.2321 -98.2082 -107.4756 -1.6934 1.7145 -4.2583 6.4066 1.4304 -7.8370 -1.6934 1.7145 -4.2583 -7.2422 -49.7456 -34.2407 6.2918 11.8205 -17.3282 -1.1255 -11.3961 11.5625 -3.0297 -2730.0801 -1227.2314 -884.0167 -96.6132 122.5614 31.7280 -139.3196 151.5965 -15.7454 -696.9066 -594.9174 -322.9272 11.1723 20.2443 -0.6957 0 -1089.6428399 9.342E-9 3.08E-5 4.7631211,1.0634847,-5.8266058,-1.2589743,1.2747221,-3.1659758 C01 [X(C12H16O3S1)] 0.1364065 -0.0565978 0.7590326 @ -0.000024821 0.000008831 0.000031680 0.000022804 -0.000016518 0.000045701 0.000021268 0.000028557 -0.000130050 -0.000015960 0.000071328 0.000056382 -0.000001085 0.000030143 0.000019716 -0.000000218 0.000034837 -0.000006986 -0.000017406 -0.000039110 0.000008029 -0.000071846 -0.000090605 0.000014713 -0.000024510 0.000012159 -0.000011080 0.000007645 0.000004720 -0.000004411 -0.000015939 -0.000018686 -0.000026505 0.000058369 -0.000007357 -0.000118194 0.000043887 -0.000025101 0.000038658 -0.000009913 -0.000015427 0.000068417 -0.000008586 0.000013527 0.000039153 0.000011957 -0.000034103 -0.000056922 -0.000009728 -0.000018321 -0.000003757 0.000011704 -0.000000339 -0.000006116 -0.000012141 -0.000002363 -0.000014378 -0.000016128 0.000003249 -0.000007627 0.000015358 0.000028501 0.000017367 0.000014920 0.000013923 0.000002398 0.000000973 0.000003304 -0.000004052 -0.000002166 0.000004920 0.000000303 -0.000008270 0.000006144 0.000012561 0.000008444 0.000003749 -0.000003615 -0.000007926 0.000014277 0.000006133 -0.000020928 0.000011237 -0.000012031 0.000007894 -0.000001115 0.000001460 0.000003408 -0.000012379 0.000012861 0.000025663 -0.000018781 0.000017942 0.000013274 0.000006799 0.000012250 224.19159999999988 AuxInfo=1/0/N:11,9,10,15,14,6,7,16,12,8,13,5,3,4,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,14.1/rA:32SOOO1CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s9s10;s1s8;s3s4s8;s12;s14;s1s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000227604 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.19159999999988 0 1 AuxInfo=1/0/N:11,9,10,15,14,6,7,16,12,8,13,5,3,4,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,14.1/rA:32SOOO1CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s9s10;s1s8;s3s4s8;s12;s14;s1s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13668.inp" -scrdir="/scratch/" chk=000227604-Freq.chk nprocshared=4 mem=3GB #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 000227604 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 32 16 16 16 12 12 12 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000121 0.046094 0.013781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.184960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.8505478570 200 460 200 64 64 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 32 32 32 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 0 224.19159999999988 AuxInfo=1/0/N:11,9,10,15,14,6,7,16,12,8,13,5,3,4,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,14.1/rA:32SOOO1CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s9s10;s1s8;s3s4s8;s12;s14;s1s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846498 0.000000 3.820872 4.345521 0.000000 4.750491 2.802619 2.313182 0.000000 4.130646 1.475826 3.711247 2.980829 0.000000 5.310981 2.478094 3.964795 3.358767 1.556681 0.000000 4.221527 2.402764 4.945128 4.464514 1.543696 2.535548 0.000000 2.881954 2.505117 2.421550 2.494923 1.581726 2.578163 2.583894 0.000000 5.474872 3.865712 4.378351 4.519051 2.597994 1.549097 2.983977 3.202848 0.000000 4.398361 3.810042 5.272994 5.385924 2.578625 2.973131 1.546766 3.190471 2.554024 0.000000 5.543295 4.295431 5.474242 5.607822 3.025678 2.555193 2.556152 3.804246 1.547329 1.547302 0.000000 1.813769 3.077764 3.166473 3.260094 2.608409 3.956051 3.057660 1.517221 4.557269 3.779889 4.823218 0.000000 3.738320 2.977102 1.391436 1.257980 2.562496 3.054193 3.931586 1.531103 3.881028 4.593839 4.898279 2.462516 0.000000 2.643616 3.099487 4.166870 3.638805 3.252226 4.743660 3.575619 2.633085 5.602964 4.633382 5.781941 1.388876 3.277636 0.000000 2.636598 4.498211 5.129476 4.923312 4.593775 6.099606 4.650562 3.852638 6.812354 5.527419 6.834121 2.372949 4.494953 1.442887 0.000000 1.792828 5.322095 5.086423 5.487201 5.048070 6.460930 5.005874 4.040721 6.886659 5.516862 6.844631 2.560685 4.777695 2.368132 1.385793 0.000000 6.194357 2.577983 4.987691 4.019136 2.145975 1.107384 2.781913 3.502446 2.182209 3.364231 2.827220 4.740048 3.967161 5.316595 6.688572 7.190590 0.000000 5.623967 2.798482 3.466649 2.742069 2.203866 1.108099 3.504439 2.777227 2.198621 3.989236 3.520163 4.232380 2.649455 5.011645 6.404486 6.791170 1.775096 0.000000 3.707562 2.671856 5.189080 4.719576 2.177259 3.495899 1.104041 2.775757 3.996891 2.199808 3.520893 2.652104 4.178551 2.892009 3.768768 4.172926 3.780622 4.349285 0.000000 5.278515 2.508201 5.807907 4.993677 2.137355 2.780407 1.107240 3.507657 3.365603 2.184343 2.823210 4.012794 4.686068 4.295798 5.384746 5.901953 2.566990 3.787139 1.776390 0.000000 2.824950 3.441371 2.431845 3.283699 2.195743 2.752365 2.872299 1.103627 2.799835 2.899748 3.375387 2.141424 2.124717 3.469498 4.483868 4.346998 3.792632 3.013653 3.192402 3.881163 0.000000 6.527294 4.641593 5.021201 5.125521 3.539851 2.179909 3.975486 4.189308 1.106990 3.514073 2.192006 5.605270 4.624816 6.634364 7.880333 7.970288 2.492090 2.522518 5.031385 4.168324 3.787427 0.000000 4.926905 4.299244 3.694856 4.386358 2.923433 2.198054 3.437895 2.938108 1.109714 2.865274 2.185501 4.272707 3.523686 5.489177 6.607214 6.500889 3.104605 2.527703 4.284236 4.085652 2.226543 1.771034 0.000000 3.582918 4.231356 4.769278 5.314876 2.890016 3.411121 2.193274 2.906959 2.857723 1.109401 2.185618 3.350458 4.328487 4.404062 5.155878 4.899208 4.070373 4.257528 2.529399 3.104501 2.344019 3.872122 2.724003 0.000000 4.944212 4.571892 6.317674 6.400178 3.521729 3.971054 2.177346 4.174362 3.513341 1.106510 2.190390 4.514357 5.630765 5.209356 5.924386 5.877648 4.177752 5.029284 2.523756 2.502670 3.910691 4.354429 3.873351 1.771278 0.000000 5.962256 5.365225 6.006966 6.464856 4.032430 3.515961 3.517737 4.569328 2.191475 2.193939 1.107056 5.534933 5.644366 6.594966 7.540929 7.375720 3.842334 4.363829 4.367352 3.838973 3.922989 2.547771 2.490911 2.499224 2.544071 0.000000 6.423590 4.431407 6.306677 6.103371 3.427230 2.838403 2.833329 4.534068 2.177689 2.177546 1.109556 5.534673 5.577513 6.321100 7.417524 7.576271 2.659945 3.843343 3.837347 2.649097 4.297117 2.486494 3.092360 3.093036 2.490024 1.781151 0.000000 5.081808 0.999221 3.899414 1.989422 2.012918 2.690648 3.273932 2.611356 4.167797 4.560737 4.893829 3.286547 2.520858 3.314815 4.739261 5.580537 2.899682 2.593989 3.553153 3.457390 3.598579 4.841947 4.483620 4.860088 5.420468 5.931922 5.094650 0.000000 3.695396 2.489487 4.519642 3.390667 3.129972 4.578749 3.585767 2.944443 5.680688 4.897504 5.925923 2.170695 3.393122 1.091491 2.248469 3.398869 4.969812 4.801236 3.009601 4.064766 3.955683 6.642790 5.743287 4.897507 5.484384 6.855049 6.304072 2.661301 0.000000 3.692067 5.080381 6.072412 5.629112 5.410502 6.939885 5.413175 4.825549 7.752920 6.398466 7.734014 3.399167 5.377506 2.238835 1.092728 2.181786 7.427719 7.239302 4.466875 6.009633 5.531012 8.811186 7.619569 6.117955 6.709113 8.480272 8.231600 5.310903 2.662372 0.000000 2.510460 6.398870 5.954405 6.516171 6.097336 7.492328 5.954518 5.068314 7.822880 6.337352 7.700921 3.620536 5.783064 3.425019 2.240303 1.088539 8.233059 7.836368 5.084014 6.846065 5.266106 8.907662 7.384199 5.652509 6.591907 8.143236 8.456407 6.666488 4.415781 2.671090 0.000000 4.644010 4.886678 0.996712 2.390836 4.459672 4.597229 5.798040 3.292136 5.112834 6.207622 6.322996 3.967236 1.966297 4.786930 5.721520 5.755062 5.549681 3.905951 6.048513 6.592018 3.410821 5.629403 4.469736 5.750061 7.266736 6.867909 7.103568 4.268235 5.031095 6.581617 6.591972 0.000000 C12H16O3S 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 0 224.19159999999988 AuxInfo=1/0/N:11,9,10,15,14,6,7,16,12,8,13,5,3,4,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,14.1/rA:32SOOO1CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s7;s9s10;s1s8;s3s4s8;s12;s14;s1s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6535036 0.3803287 0.3266024 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= 8778 NPrTT= 43748 LenC2= 8175 LenP2D= 26947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.37D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1089.19019447051 -1089.13382181960 0.056372650909 -1089.49377381078 -0.359951991180 -1089.35217350296 0.141600307826 -1089.60862397758 -0.256450474624 -1089.64037554572 -0.031751568138 -1089.64238814112 -0.002012595398 -1089.64260090871 -0.000212767596 -1089.64263159157 -0.000030682856 -1089.64263659757 -0.000005006001 -1089.64289458253 -0.000257984964 -1089.64289470050 -0.000000117964 -1089.64289481380 -0.000000113298 -1089.64289490203 -0.000000088237 -1089.64289491240 -0.000000010370 -1089.64289491299 -0.000000000586 -1089.64289491305 -0.000000000066 -1089.64289491305 0.000000000005 -1089.64289491 18 1.085200131054e+03 -5.139782661875e+03 1.675089088052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084705. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 2.37D+02 7.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 5.54D+01 2.29D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 2.27D-01 6.14D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 1.72D-04 1.27D-03. 62 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 2.07D-08 1.42D-05. 8 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 2.76D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 1.05D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.818 16.141 132.791 -4.992 5.200 139.504 273.623 45.819 220.892 -4.878 31.892 309.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2076.699S Sun Jan 7 17:17:27 2018 -88.11791 -18.82896 -18.78709 -18.74428 -10.05714 -9.96458 -9.94375 -9.94356 -9.93047 -9.91217 -9.90654 -9.89625 -9.89377 -9.89178 -9.89169 -9.88567 -7.71956 -5.74138 -5.73663 -5.73133 -1.03681 -0.95609 -0.91733 -0.80864 -0.75863 -0.72579 -0.67229 -0.67106 -0.65971 -0.64015 -0.57902 -0.55432 -0.53758 -0.51180 -0.50133 -0.48117 -0.46454 -0.46065 -0.43265 -0.42982 -0.41416 -0.40957 -0.39715 -0.38649 -0.37177 -0.36217 -0.35595 -0.34811 -0.34393 -0.33887 -0.33271 -0.32878 -0.31711 -0.30668 -0.29889 -0.29391 -0.28953 -0.27577 -0.27304 -0.26574 -0.24671 -0.22751 -0.21355 -0.20462 -0.07705 -0.04370 -0.00617 0.02036 0.02438 0.05044 0.07097 0.08062 0.09544 0.10161 0.10882 0.12100 0.12689 0.13354 0.13750 0.13996 0.14469 0.14658 0.16158 0.17152 0.17779 0.18256 0.18639 0.19169 0.19778 0.20625 0.21124 0.21385 0.22961 0.23397 0.24144 0.24907 0.25384 0.26937 0.27674 0.28692 0.28905 0.29429 0.30181 0.30669 0.31599 0.32599 0.32788 0.33456 0.35057 0.36141 0.36629 0.37623 0.38533 0.40231 0.40861 0.42250 0.42597 0.43379 0.44927 0.45868 0.46172 0.47486 0.48010 0.48798 0.49989 0.50779 0.52057 0.52674 0.53601 0.55775 0.57316 0.58750 0.58908 0.61240 0.61468 0.63973 0.65289 0.66111 0.69820 0.72736 0.73078 0.74944 0.76965 0.79623 0.81621 0.83490 0.85135 0.86150 0.87175 0.87666 0.90409 0.90962 0.95873 0.97424 0.98710 0.98928 1.01432 1.03541 1.04245 1.08264 1.08556 1.10937 1.12303 1.12595 1.14251 1.15743 1.18100 1.18795 1.20118 1.22264 1.27073 1.28825 1.32442 1.40808 1.42528 1.42708 1.46815 1.61486 1.73297 1.78859 5.09950 5.11553 5.23448 7.43804 22.33763 22.44338 22.47641 22.52599 22.59187 22.61362 22.62918 22.66594 22.67265 22.69344 22.70307 22.73524 41.44457 41.53208 41.58335 191.69858 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 S O O O C C C 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 0.245502 -0.467188 -0.395245 -0.255736 0.260850 -0.486585 -0.472367 -0.243590 -0.403872 -0.402328 -0.386897 -0.144848 0.173690 -0.287772 -0.141347 -0.512667 0.228804 0.210512 0.240957 0.220550 0.271695 0.202444 0.201389 0.203843 0.203209 0.205412 0.192103 0.355008 0.294133 0.244977 0.262487 0.382876 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 S O O O C C C C C C C C C C C C 0.245502 -0.112180 -0.012369 -0.255736 0.260850 -0.047270 -0.010860 0.028105 -0.000039 0.004724 0.010618 -0.144848 0.173690 0.006361 0.103630 -0.250180 0.00000 3.52534632e-02 9.15005595e-03 -7.72441970e-01 1.68818198e+02 1.61406608e+01 1.32791297e+02 -4.99188520e+00 5.19990479e+00 1.39504322e+02 -12.5526 0.0022 0.0024 0.0025 10.0100 14.5095 26.7210 48.7829 62.5701 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2119 48.5741 62.5335 87.0264 98.1453 131.1356 176.2900 194.4643 248.2818 256.2396 274.1387 299.4024 333.5719 359.2839 409.4880 432.0979 450.9729 473.6004 484.9240 540.6361 553.5495 579.8170 587.6210 604.0749 618.6583 671.3260 693.4856 697.0373 769.2877 778.2179 802.8124 813.0478 829.6775 843.1976 848.2037 881.7212 910.7289 917.8249 927.7824 942.0761 951.4698 1020.2518 1031.7150 1049.7627 1061.5625 1071.2252 1078.2058 1098.2149 1122.0173 1132.6107 1153.9287 1178.5804 1218.9606 1228.3568 1250.0261 1259.4745 1268.1851 1288.8550 1315.6557 1325.6386 1332.4343 1335.6799 1338.4002 1346.4477 1348.1014 1392.1495 1462.3912 1465.6921 1468.8823 1470.8436 1478.9167 1484.5474 1546.0590 1627.1095 2966.0204 2970.1023 2971.8026 2982.2936 2999.1425 3026.7786 3032.6064 3038.5667 3042.1595 3046.4462 3066.0621 3174.8029 3197.1511 3237.1299 3421.1407 3497.4719 6.7638 6.7942 5.1550 5.5986 3.7838 4.0399 4.8721 3.6770 3.6780 4.0770 4.4576 2.9123 6.1361 1.9744 3.6901 3.3116 3.4861 4.2305 2.9948 1.8382 2.6277 2.2204 1.5993 2.2604 3.7669 2.5848 5.2427 1.2024 3.8840 1.5436 4.3795 2.9964 3.7735 1.3838 1.8806 2.5898 2.2801 1.4274 1.4433 2.7684 2.4049 2.5497 2.1263 1.8376 2.0852 1.3270 1.3698 1.5151 1.7948 1.7957 2.3374 1.4795 1.4573 1.4064 1.3158 1.2520 1.4143 1.5915 1.4617 1.8828 1.4439 1.5183 1.5676 1.6630 1.6195 1.6280 1.0892 1.1269 3.4849 1.2332 1.0804 1.0929 5.6205 7.4839 1.0646 1.0645 1.0624 1.0615 1.0636 1.0957 1.0960 1.1005 1.0872 1.0970 1.1004 1.0902 1.0973 1.1003 1.0652 1.0638 0.0027 0.0094 0.0119 0.0250 0.0215 0.0409 0.0892 0.0819 0.1336 0.1577 0.1974 0.1538 0.4023 0.1502 0.3646 0.3643 0.4177 0.5591 0.4149 0.3166 0.4744 0.4398 0.3254 0.4860 0.8495 0.6863 1.4855 0.3442 1.3543 0.5508 1.6630 1.1670 1.5304 0.5797 0.7972 1.1862 1.1142 0.7085 0.7320 1.4476 1.2827 1.5637 1.3335 1.1931 1.3845 0.8972 0.9383 1.0766 1.3313 1.3572 1.8338 1.2109 1.2758 1.2503 1.2113 1.1701 1.3401 1.5577 1.4907 1.9495 1.5104 1.5959 1.6545 1.7763 1.7341 1.8590 1.3724 1.4263 4.4301 1.5718 1.3923 1.4191 7.9154 11.6738 5.5182 5.5326 5.5281 5.5626 5.6364 5.9144 5.9385 5.9865 5.9284 5.9985 6.0948 6.4741 6.6084 6.7933 7.3456 7.6672 0.2350 1.1020 0.5581 1.6703 0.4038 0.2179 1.3523 1.4130 1.5862 0.3522 1.4565 6.8453 6.2792 1.2563 5.5197 1.1364 2.2809 1.3292 14.6476 3.8251 49.2265 30.9178 114.7572 99.5971 32.9262 84.7847 20.2584 115.4260 16.5923 1.8825 2.9419 7.9708 1.1368 15.6498 18.6510 8.0629 5.9731 1.0422 5.4102 9.3353 8.1411 20.8022 29.0692 0.7136 247.4841 4.3871 19.6479 0.0535 27.8494 2.5234 5.5746 16.2484 10.7198 11.0380 6.0387 6.6322 3.9003 39.4026 2.1525 51.3751 11.1970 9.4329 3.5588 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