Gaussian 09 GINC-KIMIK2030 CBGUSER 000145888 EM64L-G09RevD.01 21-Jul-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 274.18579999999986 0 1 AuxInfo=1/0/N:13,14,16,15,19,10,11,12,18,17,9,8,4,2,5,6,7,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1/rA:36SOOOOO1O1NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;;s2;s8s9;s8;s9;s11;s11;s12;s12;s3s15;s4s16;s17s18;s9;s10;s10;s11;s8;s13;s13;s13;s14;s14;s14;s15;s16;s2;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2048.inp" -scrdir="/scratch/" chk=000145888.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145888 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 32 16 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 0 2 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 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 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 R35 R36 1 1 1 1 2 2 3 4 4 5 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 3 5 6 7 9 33 17 18 35 36 10 11 24 10 12 20 21 22 13 14 23 15 16 25 26 27 28 29 30 17 31 18 32 19 19 34 1.6443 1.6324 1.4513 1.4514 1.427 0.9724 1.3611 1.3611 0.9727 0.9861 1.4547 1.4622 1.0196 1.5336 1.5131 1.0972 1.0974 1.0926 1.5261 1.5255 1.0975 1.3842 1.384 1.0965 1.0961 1.0947 1.0957 1.0954 1.0959 1.395 1.0861 1.3948 1.0866 1.3948 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 3 3 3 5 5 6 9 1 18 1 10 10 11 2 2 2 10 10 12 8 8 8 9 9 21 8 8 8 13 13 14 9 9 15 11 11 11 25 25 26 11 11 11 28 28 29 12 12 17 12 12 18 3 3 15 4 4 16 17 17 18 1 1 1 1 1 1 2 3 4 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 33 17 35 36 11 24 24 10 12 20 12 20 20 9 21 22 21 22 22 13 14 23 14 23 23 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 15 19 19 16 19 19 18 34 34 103.8419 108.9845 107.6579 107.9054 107.3594 119.9345 107.3528 118.9871 108.9171 115.2735 110.737 109.7558 109.7635 110.2835 108.2088 107.0991 111.4818 109.6484 110.012 110.8309 110.7416 109.5953 109.6943 107.5804 108.3097 110.2847 109.4439 109.7737 111.0481 108.8371 107.4002 119.2215 119.2275 121.551 110.2322 111.888 112.5235 107.106 105.9579 108.8234 111.0929 110.7469 111.474 107.523 107.9917 107.8504 119.2263 121.6081 119.1544 119.232 121.1313 119.6368 120.002 120.0018 119.9962 120.0077 119.993 119.9993 119.9953 119.6802 120.3244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 3 6 7 33 33 33 1 1 35 35 11 11 11 24 24 24 10 10 10 24 24 24 2 2 2 12 12 12 20 20 20 2 2 10 10 20 20 8 8 8 14 14 14 23 23 23 8 8 8 13 13 13 23 23 23 9 9 16 16 9 9 15 15 12 12 31 31 12 12 32 32 3 3 15 15 4 4 16 16 1 1 1 1 1 1 2 2 2 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 5 5 5 9 9 9 17 17 18 18 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 17 17 36 36 36 10 12 20 15 19 16 19 9 21 22 9 21 22 13 14 23 13 14 23 8 21 22 8 21 22 8 21 22 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 3 19 3 19 4 19 4 19 18 34 18 34 17 34 17 34 -174.8055 -59.9948 71.5588 -46.6975 -162.2733 67.1522 55.2932 177.4728 -63.9651 -89.9982 89.9601 179.9734 0.0018 179.9019 -58.1164 61.3155 -58.7557 63.226 -177.342 -59.5737 177.9783 60.3384 179.0884 56.6404 -60.9994 -59.7806 177.6273 60.0187 179.9904 57.3983 -60.2103 57.9166 -64.6755 177.7159 -63.679 116.3385 57.7635 -122.219 179.6272 -0.3554 -167.3315 -48.2595 74.6311 -45.8314 73.2407 -163.8688 72.1925 -168.7355 -45.845 -59.0229 -178.4426 61.4743 178.986 59.5663 -60.5168 60.0946 -59.325 -179.4082 179.9991 1.2275 -0.0188 -178.7904 179.9891 0.0072 0.007 -179.9749 179.9756 0.0173 -1.2223 178.8193 -179.9652 0.0064 0.017 179.9886 -179.9626 0.1431 -0.0043 -179.8985 179.9639 -0.1425 -0.0077 179.8859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 9886 LenP2D= 30997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.63D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00347 0.00423 0.00485 0.00581 0.00696 0.00803 0.01083 0.01717 0.01970 0.02117 0.02146 0.02162 0.02178 0.02186 0.02204 0.02233 0.02258 0.02438 0.02714 0.02890 0.04077 0.04364 0.04816 0.05120 0.05379 0.05535 0.05668 0.05689 0.05750 0.05971 0.06244 0.07023 0.07905 0.09127 0.10078 0.12409 0.12851 0.13164 0.14786 0.15516 0.15934 0.15961 0.15991 0.16005 0.16011 0.16029 0.16068 0.16112 0.16251 0.16448 0.16957 0.17558 0.17852 0.18193 0.18512 0.20295 0.21003 0.23057 0.23550 0.23623 0.23937 0.24819 0.24976 0.25983 0.26523 0.29357 0.29964 0.30214 0.32137 0.33689 0.33877 0.33960 0.34008 0.34112 0.34136 0.34182 0.34206 0.34250 0.34571 0.34715 0.35159 0.35224 0.35329 0.36592 0.37430 0.40741 0.42414 0.43752 0.44328 0.44574 0.46208 0.46750 0.48159 0.49103 0.50179 0.50478 0.52797 0.53015 0.54142 0.63136 0.94815 RFO step: Lambda=-1.43904757D-07. 1 2 0.00146417 0.00000088 0.00000060 0.00000019 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 R35 R36 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 A61 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 4.18303 3.47122 3.05219 3.07739 2.73998 1.93925 2.55425 2.64408 1.87024 1.89797 2.79979 2.83900 1.94415 3.00069 2.86998 2.10232 2.09389 2.08437 2.91564 2.91378 2.10677 2.66355 2.67074 2.08830 2.08889 2.08786 2.09267 2.08561 2.08917 2.71204 2.06486 2.69937 2.07054 2.71148 2.64907 2.07119 1.50921 2.21207 1.81979 1.84932 1.91799 2.06367 1.77068 1.96492 1.94691 1.80266 2.05184 1.96291 1.93815 1.87309 1.92552 1.92815 1.91694 1.90413 1.91549 1.88871 1.98039 1.89108 1.92296 1.89675 1.88227 1.93664 1.88548 1.91546 1.94213 1.89209 1.89154 2.08015 2.11862 2.08226 1.91455 1.92481 1.97406 1.89235 1.86752 1.88805 1.94807 1.92598 1.92670 1.88002 1.89233 1.88901 2.09554 2.08740 2.10019 2.10621 2.11698 2.05999 2.08589 2.09470 2.10241 2.01294 2.16064 2.10953 2.06883 2.07138 2.14285 2.48934 -1.92075 0.57580 -0.19428 -2.41578 1.61914 0.38020 2.46824 -1.69386 -1.21960 1.90177 3.13218 0.00348 2.38654 -1.75692 0.33287 -1.61268 0.52706 2.61684 -1.22325 2.92660 0.86750 2.76467 0.63133 -1.42777 -0.51574 -2.69011 1.53428 -2.60926 1.49955 -0.55924 1.57373 -0.60064 -2.65944 -0.58579 2.62668 1.47551 -1.59520 -2.71437 0.49810 -3.13942 -1.05634 1.06045 -1.03939 1.04369 -3.12270 1.03912 3.12221 -1.04418 -1.04395 -3.13386 1.06197 3.10927 1.01937 -1.06799 1.03043 -1.05948 3.13635 -3.02187 0.10863 0.05034 -3.10234 3.04119 -0.09979 -0.02944 3.11276 3.09821 -0.02307 -0.03222 3.12969 3.13378 -0.02029 -0.00840 3.12071 3.13612 0.01086 -0.02588 3.13204 -3.10794 0.01661 0.04723 -3.11140 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00008 0.00004 0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00007 -0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00005 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00077 -0.00017 0.00009 0.00002 -0.00013 -0.00011 -0.00010 0.00000 0.00001 0.00001 -0.00016 -0.00013 -0.00001 0.00000 0.00007 0.00003 0.00005 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-0.00017 0.00017 -0.00004 0.00013 0.00023 0.00013 0.00056 0.00046 0.00033 0.00023 -0.00101 -0.00093 -0.00103 -0.00096 -0.00088 -0.00099 -0.00098 -0.00090 -0.00101 -0.00078 -0.00081 -0.00068 -0.00077 -0.00080 -0.00067 -0.00077 -0.00080 -0.00066 -0.00037 -0.00027 -0.00027 -0.00018 0.00033 0.00032 0.00023 0.00022 0.00022 0.00010 0.00012 0.00000 -0.00008 -0.00001 -0.00007 0.00000 0.00000 -0.00012 0.00012 0.00000 -0.00009 0.00004 -0.00017 -0.00004 4.18235 3.47103 3.05230 3.07742 2.73990 1.93931 2.55426 2.64414 1.87024 1.89794 2.79949 2.83881 1.94408 3.00091 2.86997 2.10234 2.09388 2.08439 2.91573 2.91372 2.10675 2.66352 2.67074 2.08827 2.08889 2.08784 2.09264 2.08559 2.08918 2.71202 2.06484 2.69933 2.07053 2.71145 2.64908 2.07117 1.50881 2.21276 1.81951 1.84922 1.91805 2.06357 1.77109 1.96535 1.94682 1.80262 2.05197 1.96310 1.93835 1.87337 1.92555 1.92814 1.91687 1.90407 1.91530 1.88895 1.98047 1.89099 1.92288 1.89665 1.88222 1.93659 1.88554 1.91546 1.94214 1.89210 1.89152 2.08019 2.11861 2.08225 1.91463 1.92486 1.97390 1.89235 1.86758 1.88803 1.94808 1.92593 1.92674 1.88007 1.89238 1.88891 2.09553 2.08757 2.10004 2.10623 2.11698 2.05998 2.08581 2.09473 2.10247 2.01294 2.16062 2.10955 2.06877 2.07141 2.14288 2.48928 -1.92113 0.57578 -0.19353 -2.41562 1.61946 0.38001 2.46816 -1.69415 -1.21996 1.90153 3.13205 0.00327 2.38648 -1.75684 0.33286 -1.61210 0.52776 2.61746 -1.22464 2.92519 0.86608 2.76267 0.62931 -1.42980 -0.51571 -2.69028 1.53428 -2.60940 1.49921 -0.55941 1.57389 -0.60068 -2.65930 -0.58557 2.62681 1.47607 -1.59474 -2.71404 0.49833 -3.14043 -1.05727 1.05942 -1.04036 1.04281 -3.12369 1.03814 3.12131 -1.04519 -1.04474 -3.13467 1.06129 3.10850 1.01857 -1.06865 1.02966 -1.06027 3.13569 -3.02224 0.10836 0.05007 -3.10252 3.04152 -0.09947 -0.02921 3.11298 3.09843 -0.02298 -0.03209 3.12969 3.13370 -0.02030 -0.00847 3.12071 3.13613 0.01074 -0.02576 3.13204 -3.10803 0.01665 0.04706 -3.11145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.006579 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.745162e-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 R34 R35 R36 1 1 1 1 2 2 3 4 4 5 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 3 5 6 7 9 33 17 18 35 36 10 11 24 10 12 20 21 22 13 14 23 15 16 25 26 27 28 29 30 17 31 18 32 19 19 34 2.2136 1.8369 1.6151 1.6285 1.4499 1.0262 1.3517 1.3992 0.9897 1.0044 1.4816 1.5023 1.0288 1.5879 1.5187 1.1125 1.108 1.103 1.5429 1.5419 1.1149 1.4095 1.4133 1.1051 1.1054 1.1048 1.1074 1.1037 1.1055 1.4351 1.0927 1.4284 1.0957 1.4349 1.4018 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 3 3 3 5 5 6 9 1 18 1 10 10 11 2 2 2 10 10 12 8 8 8 9 9 21 8 8 8 13 13 14 9 9 15 11 11 11 25 25 26 11 11 11 28 28 29 12 12 17 12 12 18 3 3 15 4 4 16 17 17 18 1 1 1 1 1 1 2 3 4 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 33 17 35 36 11 24 24 10 12 20 12 20 20 9 21 22 21 22 22 13 14 23 14 23 23 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 15 19 19 16 19 19 18 34 34 86.4711 126.7423 104.2662 105.9583 109.8926 118.2398 101.4523 112.5815 111.55 103.2847 117.5618 112.4666 111.048 107.32 110.3242 110.4746 109.8324 109.0987 109.7494 108.2152 113.4682 108.3507 110.1772 108.6757 107.8461 110.9612 108.0303 109.7479 111.2759 108.409 108.3775 119.184 121.3882 119.3048 109.6957 110.2837 113.1054 108.4237 107.0011 108.1772 111.6163 110.3503 110.3917 107.717 108.4223 108.2324 120.0658 119.599 120.3322 120.6772 121.2938 118.029 119.5129 120.0174 120.4594 115.3329 123.7957 120.8673 118.535 118.6814 122.7765 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 3 6 7 33 33 33 1 1 35 35 11 11 11 24 24 24 10 10 10 24 24 24 2 2 2 12 12 12 20 20 20 2 2 10 10 20 20 8 8 8 14 14 14 23 23 23 8 8 8 13 13 13 23 23 23 9 9 16 16 9 9 15 15 12 12 31 31 12 12 32 32 3 3 15 15 4 4 16 1 1 1 1 1 1 2 2 2 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 5 5 5 9 9 9 17 17 18 18 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 17 17 36 36 36 10 12 20 15 19 16 19 9 21 22 9 21 22 13 14 23 13 14 23 8 21 22 8 21 22 8 21 22 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 3 19 3 19 4 19 4 19 18 34 18 34 17 34 17 142.6289 -110.0507 32.9912 -11.1314 -138.4137 92.7697 21.7839 141.4196 -97.051 -69.8782 108.9632 179.4605 0.1993 136.7385 -100.6639 19.0722 -92.3996 30.1981 149.9342 -70.087 167.6817 49.7039 158.4039 36.1727 -81.8052 -29.5499 -154.1321 87.9078 -149.4996 85.9182 -32.0419 90.1678 -34.4144 -152.3744 -33.5635 150.4975 84.5406 -91.3984 -155.5222 28.5389 -179.8757 -60.5237 60.7595 -59.5529 59.799 -178.9177 59.5374 178.8894 -59.8274 -59.8141 -179.5567 60.8467 178.1482 58.4056 -61.1911 59.0391 -60.7036 179.6998 -173.1404 6.2243 2.8842 -177.751 174.2473 -5.7177 -1.6868 178.3482 177.5142 -1.322 -1.8459 179.3179 179.5526 -1.1626 -0.4812 178.8035 179.6866 0.6222 -1.483 179.4525 -178.072 0.9518 2.7059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 274.18579999999986 AuxInfo=1/0/N:13,14,16,15,19,10,11,12,18,17,9,8,4,2,5,6,7,3,1/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1/rA:36SOOOOO1O1NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;;s2;s8s9;s8;s9;s11;s11;s12;s12;s3s15;s4s16;s17s18;s9;s10;s10;s11;s8;s13;s13;s13;s14;s14;s14;s15;s16;s2;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.266481 0.000000 1.644313 5.181916 0.000000 5.662986 5.708983 4.773502 0.000000 1.632408 7.440169 2.579315 6.951069 0.000000 1.451344 7.029445 2.522469 5.194143 2.495585 0.000000 1.451405 5.881487 2.501637 6.362575 2.486997 2.513024 0.000000 7.075961 2.878950 6.598417 7.121584 8.405889 7.716890 6.207011 0.000000 5.768478 1.426994 4.886826 4.886735 7.150360 6.305164 5.371007 2.460648 0.000000 5.718970 2.430149 5.233331 5.886549 7.116162 6.303150 4.968960 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74097 1.22750 0.97488 1.00712 1.20610 0.22045 1.79974 1.79834 1.79864 0.20764 0.20837 0.20826 0.74823 0.72898 0.73155 0.32249 0.41124 0.37782 1.13228 0.85951 0.94130 0.91221 1.07764 1.35442 1.03504 0.29198 0.52697 0.30637 1.13226 0.85937 0.93524 0.92771 1.27920 1.05481 1.14870 0.44594 0.26793 0.43375 1.13224 0.85948 0.94812 0.88246 1.04231 1.17033 1.27130 0.22845 0.39534 0.48181 1.13237 0.85935 0.94731 0.94485 1.19364 1.18694 1.07501 0.46494 0.44851 0.30926 1.13262 0.85893 0.97195 1.00372 1.17484 1.18081 1.02969 0.40062 0.41819 0.30931 1.13259 0.85896 0.96806 0.99898 1.01256 1.14926 1.23200 0.30114 0.39703 0.43489 1.15937 0.83091 0.83621 0.77807 0.92582 0.93337 1.19590 0.09264 0.11163 0.42590 1.17435 0.81392 0.73791 0.63485 0.90370 0.93954 0.74423 0.16967 0.17645 -0.00587 1.17425 0.81416 0.73254 0.62252 0.80826 0.92494 0.93651 0.02648 0.12478 0.26633 1.17433 0.81417 0.73559 0.51332 0.87605 0.82562 0.90273 0.01005 0.04707 0.13047 1.17433 0.81387 0.76222 0.32113 0.91422 0.90440 0.80080 -0.20037 -0.31915 0.10730 1.17421 0.81430 0.72744 0.67690 0.92356 0.88316 0.92233 0.21793 0.15942 0.22774 1.17422 0.81426 0.72714 0.68357 0.87266 0.92082 0.93117 0.13558 0.22983 0.23310 1.17426 0.81392 0.74852 0.55579 0.91191 0.92884 0.82461 0.13938 0.21947 0.22902 1.17427 0.81399 0.74673 0.57742 0.91433 0.92489 0.82627 0.22157 0.23929 0.23491 1.17432 0.81393 0.76738 0.28770 0.91284 0.80350 0.86608 -0.11511 -0.04223 0.13635 1.17438 0.81395 0.77919 0.25177 0.94300 0.82046 0.80561 -0.12366 -0.01103 0.15107 1.17424 0.81401 0.74303 0.56966 0.93456 0.89694 0.84226 0.19404 0.15983 0.25531 0.52597 0.27622 0.51942 0.27103 0.52162 0.22246 0.52442 0.28054 0.51454 0.24244 0.51366 0.26770 0.51068 0.25657 0.51685 0.24828 0.51610 0.27877 0.51412 0.27121 0.51179 0.25876 0.51313 0.21222 0.51456 0.21661 0.49012 0.15582 0.51285 0.23933 0.49220 0.14564 0.46601 0.11763 -1.4916 0.7548 -0.6166 1.7818 -105.3067 -121.1532 -125.0619 3.6259 -13.8771 12.7356 11.8673 -3.9793 -7.8880 3.6259 -13.8771 12.7356 -42.2147 43.3638 -12.6724 -1.2336 70.1147 -17.9390 -0.1108 -1.7710 -29.6266 35.9614 -6619.2455 -2723.7180 -527.7103 303.4937 -125.9541 36.1692 72.2896 -19.3042 40.3052 -1392.8072 -1170.6919 -496.8519 135.3743 -90.1401 -14.5256 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 0 0 0 274.18579999999986 AuxInfo=1/0/N:13,14,16,15,19,10,11,12,18,17,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,14.1;2.1,3.1,4.3/rA:36S3OO1OOO1O1NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s8s9;s8;s9;s11;s11;s12;s12;s3s15;s4s16;s17s18;s9;s10;s10;s11;s8;s13;s13;s13;s14;s14;s14;s15;s16;s2;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.737508 0.000000 2.213565 5.046236 0.000000 6.268499 6.065807 4.880745 0.000000 1.836889 6.157004 2.788097 7.559461 0.000000 1.615148 7.262478 3.433090 6.975947 2.759395 0.000000 1.628483 4.729564 3.054250 6.307977 2.839326 2.783832 0.000000 6.340931 2.582827 6.437227 7.055041 7.113544 7.593337 4.866935 0.000000 5.645444 1.449933 4.929441 4.943551 6.468820 7.033113 4.624037 2.487426 0.000000 5.603380 2.448383 5.490474 5.609396 6.635121 6.815023 4.271508 1.481582 1.587898 0.000000 6.175605 3.671566 6.766329 8.026052 6.885461 7.281367 4.578906 1.502334 3.757658 2.551843 0.000000 4.736384 2.436911 3.690355 3.701834 5.690206 6.072404 4.073904 3.751295 1.518730 2.542503 4.767998 0.000000 5.069715 3.645196 5.861108 8.062938 5.537561 6.220611 3.528900 2.509172 4.027584 3.165206 1.542892 4.704204 0.000000 7.552968 4.571544 8.160652 9.430039 8.070621 8.655725 5.968525 2.463425 4.893725 3.839340 1.541906 6.091432 2.546463 0.000000 3.527188 2.813658 2.407861 4.227134 4.316885 4.977272 3.114614 4.308775 2.526030 3.305960 4.992291 1.409492 4.479336 6.358772 0.000000 5.401843 3.710601 4.172399 2.389256 6.553035 6.523282 4.956264 4.777193 2.557301 3.402738 5.851233 1.413294 5.943903 7.191237 2.435998 0.000000 3.004106 4.235439 1.351652 3.752603 3.926546 4.245171 3.250475 5.635248 3.847394 4.521069 6.199779 2.464379 5.572286 7.629530 1.435147 2.820941 0.000000 5.092128 4.873952 3.674410 1.399186 6.312356 6.003513 5.059679 6.006683 3.868168 4.600653 6.919452 2.469385 6.815034 8.342968 2.832203 1.428447 2.438365 0.000000 3.986792 5.103610 2.413754 2.470802 5.122079 4.872149 4.316375 6.374296 4.383127 5.063242 7.073702 2.868852 6.663623 8.540963 2.491226 2.461767 1.434852 1.401830 0.000000 6.677376 2.113863 5.795113 4.949840 7.521082 8.033419 5.701563 2.987770 1.112497 2.216997 4.428277 2.164726 4.949245 5.384168 3.409165 2.693177 4.614773 4.110466 4.902849 0.000000 6.276623 3.369983 6.146641 5.413695 7.486308 7.345578 4.989289 2.174945 2.227765 1.108041 3.187736 3.014658 4.060214 4.357848 4.010894 3.436720 5.067450 4.636608 5.330351 2.414717 0.000000 4.634622 2.920989 4.812699 5.508427 5.781601 5.771848 3.250934 2.107294 2.204473 1.103001 2.569969 2.575995 2.764448 4.069035 2.934935 3.474818 3.985558 4.411622 4.623858 3.075224 1.787025 0.000000 6.217053 4.460847 7.002210 7.979416 7.156180 7.127777 4.595905 2.152146 4.228749 2.760517 1.114853 5.076810 2.170212 2.168938 5.348131 5.984034 6.415410 6.967396 7.155390 4.866631 3.088381 2.584932 0.000000 7.344722 3.157684 7.361244 7.501982 8.135870 8.576267 5.873396 1.028799 2.986812 2.102019 2.103720 4.386101 3.383045 2.513354 5.139613 5.256111 6.476294 6.573263 7.102510 3.127717 2.372853 2.942775 2.606054 0.000000 5.336473 4.735338 6.470480 8.942502 5.716192 6.293098 3.830966 3.462079 5.114411 4.153404 2.179675 5.714595 1.105080 2.785073 5.380968 6.919196 6.342607 7.702070 7.455050 6.035110 4.949666 3.649991 2.495318 4.231585 0.000000 5.346927 3.266503 5.886705 8.345011 5.495819 6.649268 3.968467 2.771408 4.036516 3.561449 2.187440 4.783844 1.105393 2.796222 4.480882 6.133093 5.655006 7.042195 6.852070 4.934474 4.575190 3.354648 3.094700 3.592468 1.793102 0.000000 4.025376 3.513372 4.859122 7.210127 4.682405 5.194771 2.459334 2.815625 3.689144 2.918260 2.222408 4.029560 1.104846 3.528163 3.640356 5.223875 4.599505 5.943951 5.686545 4.721558 3.823226 2.198486 2.548162 3.809931 1.776476 1.790127 0.000000 8.379116 5.046485 8.898525 9.642810 9.023469 9.453255 6.777967 2.730064 5.181780 4.065906 2.204959 6.477915 3.519149 1.107393 6.951604 7.441816 8.241236 8.665458 9.023474 5.471591 4.330160 4.480701 2.520860 2.360713 3.796607 3.823567 4.395471 0.000000 7.754345 5.482030 8.625103 10.209717 8.209503 8.730756 6.171792 3.432698 5.828366 4.698681 2.186120 6.913606 2.785143 1.103655 7.036199 8.030154 8.225044 9.098627 9.189444 6.401702 5.209297 4.731817 2.510842 3.573297 2.567283 3.132467 3.807343 1.785562 0.000000 7.787181 4.284706 8.218601 9.686908 8.092471 9.015206 6.280689 2.719290 4.905751 4.173748 2.188061 6.168873 2.808919 1.105541 6.387607 7.360302 7.722322 8.548071 8.716173 5.364470 4.834705 4.505826 3.094819 2.755376 3.158954 2.604633 3.834538 1.795083 1.789908 0.000000 3.404717 2.468829 2.663256 5.319170 3.841193 4.982172 2.821385 4.026986 2.718618 3.372837 4.530094 2.168417 3.783423 5.800952 1.092679 3.425807 2.199425 3.924693 3.481310 3.727839 4.292081 2.973191 5.040741 4.935100 4.658513 3.615894 3.024969 6.518548 6.416846 5.725387 0.000000 6.431771 4.090639 5.267598 2.559368 7.619145 7.508361 5.870024 4.901198 2.798876 3.561519 6.110234 2.192395 6.457934 7.351476 3.439356 1.095680 3.916057 2.170699 3.435027 2.508448 3.307187 3.887636 6.198997 5.173980 7.456691 6.674576 5.856275 7.441583 8.255466 7.546002 4.345504 0.000000 6.040074 1.026207 5.694965 6.813395 6.466554 7.514010 4.821876 1.797544 1.935528 2.235986 2.809013 3.168119 2.958975 3.567823 3.527130 4.430541 4.958455 5.636055 5.868214 2.555055 3.205061 2.773755 3.709174 2.379127 4.034534 2.581896 3.104739 4.060616 4.499051 3.265468 3.051220 4.728514 0.000000 4.169234 6.163647 2.645340 2.783976 5.271389 4.758672 4.837782 7.414462 5.477317 6.100999 8.033479 3.964202 7.542934 9.522138 3.472940 3.471826 2.183944 2.197714 1.096026 5.987817 6.334102 5.586336 8.060922 8.161755 8.259775 7.754154 6.518742 10.029349 10.118473 9.720585 4.372611 4.357780 6.926040 0.000000 6.309272 6.841310 4.904690 0.989690 7.588302 6.846227 6.580855 7.876681 5.788358 6.425956 8.763223 4.448269 8.688317 10.207180 4.733074 3.244454 3.972481 1.988589 2.554183 5.877129 6.271127 6.209939 8.686629 8.380691 9.516293 8.981686 7.769846 10.469480 10.939303 10.476410 5.813508 3.537134 7.607171 2.449804 0.000000 2.287091 5.716230 2.308511 7.165096 1.004363 3.456381 3.212293 7.019159 6.100453 6.502205 6.983332 5.269660 5.693574 8.164864 3.862608 6.135080 3.466840 5.899796 4.711242 7.101626 7.381448 5.763060 7.361759 8.017377 6.034436 5.513122 4.858259 9.095998 8.419436 8.088402 3.392233 7.210785 6.151195 4.901936 7.212502 0.000000 0.3366143 0.2331010 0.1547980 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10078 LenP2D= 31505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1331.24426642124 -1330.73226555518 0.512000866056 -1331.54887047721 -0.816604922034 -1328.89872892710 2.650141550119 -1331.89263997150 -2.993911044400 -1331.93334890449 -0.040708932994 -1332.00487279836 -0.071523893866 -1332.00860350417 -0.003730705814 -1332.00902670093 -0.000423196761 -1332.00913736057 -0.000110659636 -1332.00914289083 -0.000005530258 -1332.00905392808 0.000088962741 -1332.00905362818 0.000000299903 -1332.00905424727 -0.000000619093 -1332.00905434340 -0.000000096123 -1332.00905437117 -0.000000027771 -1332.00905437490 -0.000000003731 -1332.00905437495 -0.000000000051 -1332.00905437497 -0.000000000014 -1332.00905437498 -0.000000000016 -1332.00905437 20 1.329228291477e+03 -6.461110050427e+03 2.135143014621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86851338e-01 2.96946262e-01 -2.42570465e-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 33 34 35 36 16 8 8 8 8 8 8 7 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 1 0.017575938 -0.001960976 -0.031745477 0.013852007 0.000182028 -0.026147768 0.021965491 0.021819241 -0.079990579 -0.002785209 0.025325586 0.010984186 0.052735553 -0.030642058 -0.038034015 0.082403132 0.053510198 0.123491408 -0.144003499 -0.081160985 0.020182715 0.000716567 0.002908614 -0.012593268 0.003235091 -0.002133636 0.011107049 0.009763646 0.009654453 -0.001616603 -0.013826209 -0.007845786 -0.007441541 -0.026351460 0.005525783 -0.002003160 -0.000527701 -0.010464943 0.002883577 -0.004348464 -0.000809932 -0.000097875 0.006052180 -0.020722402 -0.009863138 -0.000111359 0.014061956 0.007821540 -0.026670548 0.036057447 0.012049433 -0.003769732 -0.012759773 -0.006856826 0.014539109 -0.005615216 -0.001124270 -0.001296801 0.008824629 0.011327115 0.008194274 -0.000811179 0.012049018 0.001453879 -0.004391779 -0.001636656 0.003645868 -0.002477607 0.013969776 -0.005950864 0.010212287 0.003101154 -0.004225692 -0.003934915 0.002526764 -0.000034866 0.002985170 -0.005702491 0.005908527 -0.001001781 0.000641827 -0.003361342 0.006712765 0.002427907 -0.002684560 -0.004392277 0.003636697 0.000219593 0.000083422 -0.006038033 -0.003003529 -0.003225407 -0.002495789 -0.002165641 0.004399183 0.001257916 -0.018860872 -0.006420578 -0.003686244 0.007240817 -0.001526838 0.000865683 0.016067401 0.003373772 0.003835337 -0.001590726 -0.003338464 -0.007085364 0.144003499 0.026382861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1332.11364852942 -1332.11366601962 -0.000017490207 -1332.11354532089 0.000120698727 -1332.11365796337 -0.000112642475 -1332.11366928565 -0.000011322285 -1332.11377016564 -0.000100879986 -1332.11376936338 0.000000802261 -1332.11376965319 -0.000000289810 -1332.11377001970 -0.000000366513 -1332.11377043535 -0.000000415649 -1332.11377063902 -0.000000203671 -1332.11377064238 -0.000000003358 -1332.11377064288 -0.000000000501 -1332.11377064301 -0.000000000131 -1332.11377064298 0.000000000035 -1332.11377064296 0.000000000020 -1332.11377064 16 1.326743738381e+03 -6.412148040738e+03 2.113254674228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300619 -18.822673 -18.810427 -18.808690 -18.801866 -18.801484 -18.742001 -14.015182 -10.004827 -9.994215 -9.963531 -9.946163 -9.946150 -9.944969 -9.942164 -9.936972 -9.933927 -9.898226 -9.883087 -7.891431 -5.911759 -5.910998 -5.906481 -1.004801 -1.002017 -0.957086 -0.926225 -0.925151 -0.906669 -0.842060 -0.804357 -0.726501 -0.709349 -0.693523 -0.654713 -0.627591 -0.625127 -0.599581 -0.573665 -0.547589 -0.531425 -0.506155 -0.483271 -0.476516 -0.464088 -0.457159 -0.450769 -0.441136 -0.436014 -0.423109 -0.416601 -0.401032 -0.399317 -0.391999 -0.385161 -0.372261 -0.362926 -0.356769 -0.350433 -0.344105 -0.340442 -0.340162 -0.332606 -0.323053 -0.313725 -0.305487 -0.296411 -0.288819 -0.285815 -0.276039 -0.271855 -0.256777 -0.253006 -0.242451 -0.228474 -0.215679 -0.206422 -0.192340 -0.101281 -0.062290 -0.054032 -0.032300 0.009249 0.016435 0.039424 0.054145 0.067791 0.070210 0.079489 0.087431 0.093636 0.104809 0.109660 0.114639 0.121376 0.125097 0.132647 0.146200 0.152293 0.155959 0.163945 0.170150 0.174020 0.177265 0.178662 0.186877 0.197183 0.207845 0.209181 0.229895 0.237980 0.240916 0.253566 0.263037 0.268289 0.276500 0.279992 0.291707 0.297242 0.303798 0.318438 0.323257 0.326558 0.333503 0.339677 0.342613 0.348203 0.364484 0.369485 0.377390 0.388640 0.390775 0.395880 0.400292 0.410707 0.415605 0.430558 0.438646 0.455341 0.459130 0.471554 0.479716 0.486443 0.496045 0.523675 0.532998 0.545629 0.554824 0.566618 0.591136 0.607369 0.616643 0.619946 0.633553 0.638334 0.643448 0.665437 0.674298 0.683551 0.684662 0.693843 0.710354 0.734722 0.746048 0.762579 0.773891 0.782065 0.798341 0.805238 0.822978 0.840390 0.855872 0.868257 0.884864 0.897757 0.913306 0.929820 0.936280 0.945991 0.969664 0.977186 0.983388 1.002655 1.017230 1.027598 1.031727 1.039875 1.053718 1.069929 1.074557 1.086421 1.114344 1.119273 1.142622 1.196056 1.225406 1.253340 1.279267 1.295758 1.306062 1.334893 1.354337 1.415462 1.433049 1.520547 1.564845 1.672206 1.728212 1.757331 5.000971 5.028548 5.077686 7.108976 22.263126 22.485032 22.498342 22.519181 22.568601 22.609096 22.629508 22.639655 22.649588 22.661412 22.746201 31.484372 41.357847 41.367641 41.427063 41.483413 41.528829 41.556768 191.303080 121.098171 29.116736 29.118098 29.118767 29.118404 29.118606 29.117723 22.049266 15.956974 15.956158 15.958969 15.953623 15.961357 15.954088 15.958040 15.953251 15.952754 15.956521 15.956189 18.406905 17.469029 17.473735 17.480439 2.599781 2.583739 2.618574 2.771172 2.371242 2.903653 1.845233 1.633373 1.686358 1.515664 1.788445 1.602156 1.773479 2.711921 1.602990 1.756985 1.744184 1.355931 1.572516 2.006065 1.222760 1.509993 1.242770 2.175369 1.299959 1.411487 2.563080 1.258186 1.524906 1.225243 1.464970 1.667945 1.803758 2.120364 1.358562 1.243409 1.548216 1.772756 1.343158 1.932047 1.369663 1.176714 1.341234 1.701418 2.204977 2.300175 2.130387 2.263328 2.448183 2.429335 1.788365 1.917857 2.042096 1.921934 2.704028 3.331826 1.699988 1.880057 3.097040 1.495884 3.054647 1.350212 1.649697 1.739269 1.487280 1.370934 1.435733 1.259373 1.423839 1.205424 1.510885 1.251541 1.474369 1.541643 1.435028 2.113390 1.091843 1.240560 1.168846 1.618709 1.274332 1.351096 1.475642 1.897124 1.448585 1.293325 1.622139 1.518495 1.910053 1.749325 1.575317 1.490132 1.465210 1.354989 1.659297 1.577232 1.498762 1.433701 1.883951 1.776829 1.420365 1.664726 1.904821 2.281233 1.931069 1.813112 2.058571 1.981094 2.170108 2.535108 2.422334 2.245744 2.227357 2.064471 2.141555 2.338067 2.287896 2.139549 2.342521 2.428651 2.123227 2.246824 2.490303 2.732975 2.804841 2.123851 2.269549 2.588581 2.390930 2.688727 2.500661 2.250064 2.217387 2.570311 2.454143 2.428117 2.477554 2.425053 2.368665 2.835952 2.550363 2.613186 2.790377 2.600634 2.650822 2.582466 2.830764 2.805937 2.768257 2.935974 2.991526 2.744521 2.867887 2.828936 2.836552 2.784315 2.937141 2.960952 2.920050 2.879205 2.973206 2.902275 2.851689 2.715968 2.797266 2.894972 2.749273 2.807378 2.670436 2.725859 2.634367 2.759211 2.769776 2.939333 2.870142 3.063857 3.368773 4.229075 3.845054 3.165627 3.377781 3.704003 4.583329 5.102108 5.251445 4.970037 13.811865 13.843971 13.870711 29.587355 57.409533 57.410439 57.407254 57.414636 57.403445 57.386039 57.388816 57.392860 57.384982 57.398560 57.383627 80.071464 105.859267 105.857911 105.854168 105.845853 105.840311 105.847121 495.040099 1.326743738381D+03 PT9499.100S 2017-07-21T11:19:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O O N 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 H 1.281677 -0.437725 -0.484920 -0.411852 -0.562191 -0.480678 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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 C 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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74124 1.22708 0.98040 1.00399 1.21224 0.53084 1.79509 1.79772 1.79349 0.20898 0.21001 0.21018 0.67869 0.69357 0.64399 0.27440 0.52071 0.37649 1.13235 0.85944 0.94162 0.93475 1.15428 1.18760 1.09563 0.36511 0.40959 0.38793 1.13267 0.85899 0.97665 0.91556 1.24806 1.01586 1.04861 0.43855 0.30361 0.43051 1.13231 0.85943 0.94948 0.89875 1.05820 1.14671 1.24996 0.26089 0.39930 0.47354 1.13266 0.85916 0.96809 0.96620 1.32845 1.06740 0.93814 0.57178 0.43853 0.28902 1.13292 0.85881 0.99189 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-0.09101 -0.01801 0.15210 1.17430 0.81407 0.74265 0.58592 0.93022 0.88565 0.82505 0.19191 0.14827 0.24046 0.51768 0.27351 0.51453 0.25585 0.51314 0.22888 0.51636 0.27465 0.50288 0.21469 0.50910 0.27779 0.50858 0.27973 0.50950 0.22016 0.51098 0.28211 0.50929 0.26499 0.50802 0.26758 0.50363 0.18927 0.50908 0.22166 0.45251 0.17656 0.50675 0.23279 0.48112 0.15106 0.46849 0.13703 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 34 35 36 S O O O O O O N 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 H 1.100909 -0.468293 -0.369062 -0.428563 -0.559418 -0.471757 -0.508827 -0.423472 -0.200606 -0.437150 -0.040544 0.554675 -0.678496 -0.704118 -0.477285 -0.561861 0.338534 0.363768 -0.538496 0.208812 0.229620 0.257980 0.208995 0.282434 0.213113 0.211691 0.270343 0.206909 0.225721 0.224400 0.307096 0.269264 0.370935 0.260454 0.367819 0.394476 0.00000 -1.22412853e+00 2.06052018e+00 5.97343248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1114 5.2373 1.5183 6.2782 -99.3508 -133.5557 -126.9072 17.4134 -7.2465 10.3712 20.5871 -13.6178 -6.9693 17.4134 -7.2465 10.3712 -0.5587 152.4570 -17.2307 -27.4634 101.5778 20.0108 27.0532 22.8885 -12.2683 20.5738 -4662.5368 -3627.3440 -617.1313 262.9594 -49.5465 167.7836 4.5980 -88.4142 64.5553 -1365.6932 -962.4705 -683.8253 120.7021 -42.6152 25.3917 0 -1332.1137706 4.654E-9 2.585E-5 15.3060126,-10.1245226,-5.1814901,12.9464021,-5.3875587,7.7107619 C01 [X(C11H17N1O6S1)] -1.2241285 2.0605202 0.5973432 @ 0.000065508 0.000070927 -0.000001089 0.000073168 0.000064469 -0.000023965 -0.000038968 -0.000084163 0.000015346 0.000013395 0.000027502 0.000013733 0.000010803 0.000008386 -0.000034445 -0.000024575 -0.000031588 0.000000391 0.000006857 0.000006935 -0.000004604 0.000025813 0.000000538 0.000058772 0.000032668 0.000000639 -0.000072438 -0.000063023 -0.000020131 0.000056278 -0.000011189 0.000010163 0.000001507 -0.000009206 0.000012417 0.000016764 -0.000002325 -0.000000578 -0.000007675 -0.000002205 0.000025428 0.000015760 0.000019308 -0.000019586 -0.000008074 0.000017121 -0.000013302 0.000006431 -0.000048008 0.000065466 0.000021351 -0.000030582 -0.000023177 -0.000013396 0.000027249 -0.000015773 -0.000009105 0.000011509 0.000003783 0.000001645 0.000000012 -0.000003771 -0.000007998 -0.000004844 0.000002891 -0.000006283 -0.000001287 0.000006387 -0.000004214 0.000009668 -0.000014653 -0.000008861 -0.000000441 0.000005983 -0.000005280 0.000000840 -0.000005124 -0.000003485 -0.000010728 -0.000001885 -0.000011874 0.000004570 -0.000003433 -0.000003235 0.000006987 0.000001558 -0.000011974 -0.000004971 -0.000000436 -0.000004663 0.000007186 0.000004989 0.000001897 0.000000908 -0.000003439 0.000008280 -0.000067060 -0.000046484 0.000007123 -0.000006271 -0.000007304 0.000001107 -0.000000847 -0.000010519 0.000002420 -0.000007038 -0.000013114 0.000013853 274.18579999999986 AuxInfo=1/0/N:13,14,16,15,19,10,11,12,18,17,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,14.1;2.1,3.1,4.3/rA:36S3OO1OOO1O1NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s8s9;s8;s9;s11;s11;s12;s12;s3s15;s4s16;s17s18;s9;s10;s10;s11;s8;s13;s13;s13;s14;s14;s14;s15;s16;s2;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000145888 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.18579999999986 0 1 AuxInfo=1/0/N:13,14,16,15,19,10,11,12,18,17,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,14.1;2.1,3.1,4.3/rA:36S3OO1OOO1O1NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s8s9;s8;s9;s11;s11;s12;s12;s3s15;s4s16;s17s18;s9;s10;s10;s11;s8;s13;s13;s13;s14;s14;s14;s15;s16;s2;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5621.inp" -scrdir="/scratch/" chk=000145888-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145888 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 32 16 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 0 2 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 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 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| 0.000102 0.000031 0.020191 0.004208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.516991e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.0358578091 232 536 232 77 77 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 36 36 36 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 0 0 0 274.18579999999986 AuxInfo=1/0/N:13,14,16,15,19,10,11,12,18,17,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,14.1;2.1,3.1,4.3/rA:36S3OO1OOO1O1NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s8s9;s8;s9;s11;s11;s12;s12;s3s15;s4s16;s17s18;s9;s10;s10;s11;s8;s13;s13;s13;s14;s14;s14;s15;s16;s2;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.737507 0.000000 2.213565 5.046236 0.000000 6.268499 6.065808 4.880745 0.000000 1.836889 6.157003 2.788097 7.559461 0.000000 1.615148 7.262478 3.433090 6.975947 2.759395 0.000000 1.628483 4.729564 3.054250 6.307977 2.839326 2.783832 0.000000 6.340930 2.582828 6.437227 7.055041 7.113543 7.593336 4.866934 0.000000 5.645443 1.449933 4.929441 4.943552 6.468820 7.033112 4.624037 2.487426 0.000000 5.603380 2.448383 5.490474 5.609397 6.635121 6.815023 4.271508 1.481581 1.587898 0.000000 6.175606 3.671566 6.766330 8.026052 6.885461 7.281368 4.578907 1.502334 3.757658 2.551843 0.000000 4.736383 2.436910 3.690355 3.701836 5.690205 6.072404 4.073904 3.751295 1.518730 2.542503 4.767998 0.000000 5.069715 3.645196 5.861108 8.062938 5.537561 6.220610 3.528900 2.509171 4.027583 3.165205 1.542892 4.704203 0.000000 7.552968 4.571544 8.160653 9.430040 8.070621 8.655726 5.968525 2.463425 4.893725 3.839340 1.541906 6.091431 2.546463 0.000000 3.527188 2.813658 2.407861 4.227134 4.316885 4.977271 3.114613 4.308775 2.526030 3.305960 4.992292 1.409492 4.479336 6.358772 0.000000 5.401843 3.710602 4.172399 2.389256 6.553035 6.523282 4.956263 4.777192 2.557301 3.402739 5.851233 1.413295 5.943903 7.191237 2.435997 0.000000 3.004105 4.235440 1.351651 3.752604 3.926545 4.245171 3.250475 5.635248 3.847394 4.521070 6.199780 2.464380 5.572286 7.629531 1.435147 2.820941 0.000000 5.092128 4.873953 3.674410 1.399186 6.312357 6.003513 5.059679 6.006683 3.868169 4.600654 6.919453 2.469386 6.815034 8.342969 2.832204 1.428447 2.438366 0.000000 3.986792 5.103610 2.413754 2.470802 5.122079 4.872149 4.316375 6.374296 4.383126 5.063242 7.073703 2.868852 6.663622 8.540963 2.491225 2.461766 1.434853 1.401830 0.000000 6.677375 2.113863 5.795113 4.949840 7.521082 8.033418 5.701563 2.987770 1.112497 2.216997 4.428277 2.164725 4.949245 5.384168 3.409164 2.693176 4.614773 4.110466 4.902848 0.000000 6.276623 3.369983 6.146642 5.413696 7.486309 7.345579 4.989290 2.174944 2.227765 1.108041 3.187737 3.014658 4.060214 4.357849 4.010894 3.436720 5.067451 4.636609 5.330351 2.414717 0.000000 4.634622 2.920989 4.812699 5.508428 5.781601 5.771848 3.250934 2.107294 2.204474 1.103001 2.569969 2.575994 2.764448 4.069036 2.934935 3.474818 3.985559 4.411623 4.623858 3.075224 1.787026 0.000000 6.217053 4.460848 7.002210 7.979416 7.156180 7.127777 4.595905 2.152145 4.228749 2.760517 1.114853 5.076809 2.170211 2.168938 5.348131 5.984034 6.415411 6.967397 7.155390 4.866631 3.088381 2.584932 0.000000 7.344721 3.157685 7.361244 7.501982 8.135870 8.576266 5.873395 1.028799 2.986812 2.102018 2.103720 4.386100 3.383045 2.513355 5.139613 5.256110 6.476294 6.573263 7.102510 3.127716 2.372852 2.942775 2.606054 0.000000 5.336474 4.735338 6.470480 8.942503 5.716192 6.293098 3.830967 3.462080 5.114411 4.153404 2.179675 5.714595 1.105081 2.785073 5.380969 6.919197 6.342608 7.702071 7.455051 6.035110 4.949666 3.649991 2.495319 4.231585 0.000000 5.346926 3.266503 5.886705 8.345011 5.495818 6.649268 3.968467 2.771409 4.036516 3.561449 2.187440 4.783844 1.105393 2.796222 4.480882 6.133093 5.655006 7.042196 6.852070 4.934474 4.575190 3.354648 3.094700 3.592469 1.793103 0.000000 4.025375 3.513372 4.859122 7.210128 4.682405 5.194771 2.459334 2.815625 3.689144 2.918260 2.222408 4.029559 1.104845 3.528163 3.640356 5.223875 4.599505 5.943951 5.686545 4.721557 3.823226 2.198487 2.548162 3.809931 1.776477 1.790127 0.000000 8.379115 5.046486 8.898525 9.642810 9.023469 9.453255 6.777967 2.730064 5.181780 4.065905 2.204958 6.477914 3.519149 1.107393 6.951604 7.441816 8.241237 8.665458 9.023474 5.471591 4.330159 4.480701 2.520859 2.360713 3.796607 3.823567 4.395471 0.000000 7.754345 5.482030 8.625103 10.209717 8.209503 8.730756 6.171792 3.432698 5.828365 4.698680 2.186119 6.913605 2.785143 1.103655 7.036199 8.030154 8.225044 9.098627 9.189444 6.401702 5.209297 4.731816 2.510842 3.573297 2.567283 3.132467 3.807343 1.785562 0.000000 7.787181 4.284706 8.218601 9.686909 8.092471 9.015207 6.280690 2.719291 4.905751 4.173747 2.188061 6.168873 2.808920 1.105541 6.387608 7.360302 7.722322 8.548072 8.716173 5.364470 4.834706 4.505826 3.094820 2.755377 3.158954 2.604633 3.834539 1.795083 1.789907 0.000000 3.404717 2.468829 2.663256 5.319171 3.841193 4.982172 2.821385 4.026986 2.718618 3.372838 4.530094 2.168416 3.783422 5.800952 1.092680 3.425808 2.199425 3.924694 3.481311 3.727839 4.292082 2.973191 5.040741 4.935100 4.658513 3.615893 3.024969 6.518548 6.416845 5.725387 0.000000 6.431771 4.090639 5.267599 2.559369 7.619145 7.508361 5.870023 4.901198 2.798876 3.561520 6.110234 2.192396 6.457934 7.351476 3.439356 1.095680 3.916057 2.170700 3.435026 2.508447 3.307187 3.887636 6.198997 5.173980 7.456692 6.674576 5.856274 7.441583 8.255466 7.546002 4.345504 0.000000 6.040073 1.026207 5.694965 6.813395 6.466554 7.514010 4.821876 1.797545 1.935528 2.235985 2.809013 3.168118 2.958974 3.567823 3.527130 4.430541 4.958455 5.636055 5.868213 2.555055 3.205061 2.773755 3.709175 2.379128 4.034535 2.581896 3.104738 4.060617 4.499051 3.265468 3.051219 4.728513 0.000000 4.169233 6.163646 2.645339 2.783977 5.271388 4.758671 4.837781 7.414461 5.477317 6.100999 8.033478 3.964202 7.542933 9.522138 3.472939 3.471826 2.183944 2.197714 1.096026 5.987817 6.334102 5.586336 8.060922 8.161754 8.259774 7.754154 6.518741 10.029349 10.118472 9.720584 4.372610 4.357780 6.926039 0.000000 6.309272 6.841310 4.904690 0.989689 7.588302 6.846227 6.580855 7.876680 5.788358 6.425956 8.763223 4.448269 8.688317 10.207180 4.733074 3.244454 3.972481 1.988589 2.554183 5.877129 6.271127 6.209938 8.686629 8.380690 9.516293 8.981686 7.769846 10.469480 10.939302 10.476410 5.813508 3.537134 7.607171 2.449805 0.000000 2.287091 5.716230 2.308512 7.165096 1.004362 3.456381 3.212292 7.019159 6.100453 6.502205 6.983332 5.269660 5.693574 8.164865 3.862608 6.135080 3.466839 5.899797 4.711242 7.101625 7.381448 5.763060 7.361759 8.017377 6.034436 5.513121 4.858259 9.095998 8.419435 8.088402 3.392232 7.210785 6.151194 4.901935 7.212503 0.000000 C11H17NO6S 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 0 0 0 274.18579999999986 AuxInfo=1/0/N:13,14,16,15,19,10,11,12,18,17,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,14.1;2.1,3.1,4.3/rA:36S3OO1OOO1O1NCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s8s9;s8;s9;s11;s11;s12;s12;s3s15;s4s16;s17s18;s9;s10;s10;s11;s8;s13;s13;s13;s14;s14;s14;s15;s16;s2;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3366143 0.2331010 0.1547980 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= 11628 NPrTT= 58419 LenC2= 10078 LenP2D= 31505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1331.30098828806 -1331.37164504245 -0.070656754391 -1326.90303256521 4.468612477244 -1331.18561085246 -4.282578287255 -1329.63696612685 1.548644725617 -1331.80833934920 -2.171373222349 -1330.20772283206 1.600616517131 -1331.58687839061 -1.379155558542 -1331.95818307706 -0.371304686456 -1332.03763120806 -0.079448130996 -1332.10395958777 -0.066328379711 -1332.11057254992 -0.006612962146 -1332.11318424880 -0.002611698889 -1332.11341273828 -0.000228489477 -1332.11348609231 -0.000073354032 -1332.11355519283 -0.000069100518 -1332.11361128785 -0.000056095017 -1332.11363987233 -0.000028584485 -1332.11365293195 -0.000013059613 -1332.11375712272 -0.000104190777 -1332.11375585154 0.000001271180 -1332.11375638547 -0.000000533924 -1332.11375656442 -0.000000178950 -1332.11375747529 -0.000000910868 -1332.11375765152 -0.000000176234 -1332.11375766243 -0.000000010914 -1332.11375766359 -0.000000001161 -1332.11375766372 -0.000000000122 -1332.11375766371 0.000000000003 -1332.11375766374 -0.000000000027 -1332.11375766 30 1.326743787388e+03 -6.412148087877e+03 2.113254685015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.64D+03 5.54D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.29D+03 7.54D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.29D+01 6.28D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 8.33D-03 1.44D-02. 78 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.94D-06 1.18D-04. 9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.32D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.045 22.289 295.131 9.054 -2.168 132.792 578.258 242.8731294 .325 64.464 141.981 346.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2817.800S 2017-07-21T11:31:18.000+02:00 -88.30062 -18.82267 -18.81043 -18.80869 -18.80187 -18.80149 -18.74200 -14.01518 -10.00483 -9.99422 -9.96353 -9.94617 -9.94615 -9.94497 -9.94217 -9.93697 -9.93393 -9.89822 -9.88309 -7.89143 -5.91176 -5.91100 -5.90648 -1.00480 -1.00202 -0.95709 -0.92623 -0.92515 -0.90667 -0.84206 -0.80436 -0.72650 -0.70935 -0.69352 -0.65471 -0.62759 -0.62513 -0.59958 -0.57367 -0.54759 -0.53142 -0.50615 -0.48327 -0.47652 -0.46409 -0.45716 -0.45077 -0.44113 -0.43601 -0.42311 -0.41660 -0.40103 -0.39932 -0.39200 -0.38516 -0.37226 -0.36293 -0.35677 -0.35043 -0.34410 -0.34044 -0.34016 -0.33261 -0.32305 -0.31372 -0.30549 -0.29641 -0.28882 -0.28581 -0.27604 -0.27186 -0.25678 -0.25301 -0.24245 -0.22847 -0.21568 -0.20642 -0.19234 -0.10128 -0.06229 -0.05403 -0.03230 0.00925 0.01644 0.03943 0.05415 0.06779 0.07021 0.07949 0.08743 0.09363 0.10481 0.10966 0.11464 0.12138 0.12510 0.13265 0.14620 0.15229 0.15596 0.16394 0.17015 0.17402 0.17727 0.17866 0.18688 0.19719 0.20785 0.20918 0.22989 0.23798 0.24091 0.25356 0.26304 0.26829 0.27650 0.27999 0.29171 0.29724 0.30379 0.31844 0.32326 0.32656 0.33351 0.33967 0.34261 0.34821 0.36448 0.36949 0.37739 0.38864 0.39077 0.39588 0.40029 0.41070 0.41561 0.43055 0.43864 0.45534 0.45913 0.47155 0.47971 0.48644 0.49604 0.52367 0.53299 0.54563 0.55482 0.56662 0.59114 0.60737 0.61664 0.61995 0.63355 0.63833 0.64344 0.66544 0.67430 0.68355 0.68466 0.69384 0.71036 0.73472 0.74604 0.76258 0.77388 0.78207 0.79834 0.80524 0.82298 0.84039 0.85587 0.86826 0.88486 0.89776 0.91330 0.92982 0.93628 0.94599 0.96967 0.97719 0.98339 1.00266 1.01723 1.02759 1.03173 1.03987 1.05372 1.06992 1.07456 1.08642 1.11434 1.11928 1.14262 1.19606 1.22540 1.25334 1.27927 1.29576 1.30606 1.33489 1.35433 1.41546 1.43305 1.52055 1.56484 1.67221 1.72821 1.75733 5.00098 5.02856 5.07768 7.10898 22.26313 22.48503 22.49834 22.51918 22.56860 22.60910 22.62951 22.63965 22.64959 22.66141 22.74620 31.48437 41.35785 41.36764 41.42706 41.48341 41.52883 41.55677 191.30308 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 34 35 36 S O O O O O O N 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 H 1.100931 -0.468306 -0.369059 -0.428566 -0.559414 -0.471762 -0.508829 -0.423464 -0.200546 -0.437246 -0.040537 0.554684 -0.678437 -0.704090 -0.477240 -0.561907 0.338486 0.363794 -0.538503 0.208801 0.229640 0.258002 0.208995 0.282432 0.213100 0.211674 0.270326 0.206900 0.225710 0.224388 0.307090 0.269275 0.370938 0.260452 0.367817 0.394474 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 S O O O O O O N C C C C C C C C C C C 1.100931 -0.097368 -0.369059 -0.060750 -0.164940 -0.471762 -0.508829 -0.141032 0.008256 0.050396 0.168458 0.554684 0.016662 -0.047092 -0.170150 -0.292632 0.338486 0.363794 -0.278051 0.00000 1.22852838e+00 2.05486381e+00 -6.07600164e-01 2.51045330e+02 2.22892010e+01 2.95131073e+02 9.05418098e+00 -2.16761413e+00 1.32791784e+02 -0.0020 -0.0017 -0.0017 1.0608 4.4106 8.4970 26.0019 29.2194 35.6088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9624 29.2043 35.3929 45.5340 49.4258 62.2331 84.4069 103.9217 117.5369 139.4964 155.9000 186.7116 212.8504 228.4992 242.2323 244.3416 259.5774 267.2544 288.4940 306.0611 328.4383 330.6517 342.0119 366.6880 377.4563 393.9791 403.3196 440.3958 464.1913 483.9979 492.5971 524.0771 558.0561 582.2575 591.8607 624.4569 652.3109 674.5192 709.6291 804.4553 824.4676 839.1751 854.0009 883.1619 892.3357 918.8171 922.5206 925.2000 930.7773 954.6548 963.0477 973.0114 989.4236 1016.4900 1056.8096 1077.6345 1089.5285 1128.6833 1133.2284 1141.6586 1155.8387 1165.8225 1177.9669 1223.4205 1255.6308 1271.0814 1305.8102 1313.0390 1317.8939 1332.2044 1356.4931 1382.9353 1383.5598 1401.8092 1411.0063 1433.4124 1442.1916 1455.5564 1461.9275 1467.7799 1479.1170 1485.1522 1495.2062 1573.7400 1580.6434 2911.7498 2929.0287 2975.3029 2979.1107 2982.1781 2992.6017 3067.2265 3076.4917 3080.5604 3083.6642 3094.0386 3149.8370 3152.9733 3190.7996 3441.8982 3447.7319 3582.0458 6.6368 6.7973 8.4801 4.8352 5.3677 2.8053 4.8302 11.6032 3.6039 5.9564 8.4820 5.6294 1.1820 4.1501 3.9581 1.8896 7.1215 1.2091 6.1713 5.5509 4.5760 3.7105 1.6317 3.7370 2.8451 5.5646 1.1660 2.2305 2.7177 4.8365 6.0951 8.4126 8.9243 3.7746 3.5983 3.5354 2.0727 2.1298 2.1940 2.6551 12.3693 1.6270 2.8500 1.1072 1.8466 1.9555 1.5490 2.3079 2.0181 1.4474 3.9015 5.2095 3.0065 2.4655 3.2650 2.8834 1.1829 1.6376 1.6198 1.9967 2.0434 1.4448 2.0209 1.3064 1.2743 1.2234 1.3244 3.1975 1.2685 1.4508 1.2814 1.3206 4.2263 1.2042 1.3782 4.1376 1.2406 2.3153 1.1668 1.0496 1.0831 1.0722 1.0507 5.1839 6.4381 1.0833 1.0829 1.0368 1.0640 1.0386 1.0634 1.0988 1.0993 1.0978 1.1000 1.0990 1.0925 1.0922 1.0921 1.0653 1.0748 1.0661 0.0026 0.0034 0.0063 0.0059 0.0077 0.0064 0.0203 0.0738 0.0293 0.0683 0.1215 0.1156 0.0316 0.1277 0.1368 0.0665 0.2827 0.0509 0.3026 0.3064 0.2908 0.2390 0.1125 0.2960 0.2388 0.5089 0.1117 0.2549 0.3450 0.6675 0.8714 1.3614 1.6375 0.7540 0.7426 0.8123 0.5196 0.5709 0.6510 1.0124 4.9538 0.6751 1.2246 0.5088 0.8663 0.9727 0.7767 1.1640 1.0301 0.7772 2.1320 2.9059 1.7341 1.5010 2.1484 1.9728 0.8273 1.2291 1.2256 1.5333 1.6084 1.1570 1.6522 1.1520 1.1837 1.1646 1.3306 3.2480 1.2981 1.5171 1.3893 1.4881 4.7666 1.3942 1.6167 5.0089 1.5203 2.8901 1.4692 1.3323 1.3962 1.3933 1.3839 7.5644 9.4771 5.4116 5.4736 5.4075 5.5638 5.4418 5.6112 6.0907 6.1302 6.1383 6.1627 6.1986 6.3863 6.3970 6.5509 7.4356 7.5274 8.0598 0.7883 2.7423 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