Gaussian 09 GINC-KIMIK2034 CBGUSER 000239573 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,9,10,11,12,13,14,6,7,8,17,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:35OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s2s4;s4;s5;s7;s7;s8;s8;s11;s12;s9;s10;s3s13s14;s15s16;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9922.inp" -scrdir="/scratch/" chk=000239573.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239573 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 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 19 19 19 4 5 5 6 17 19 6 7 20 8 21 22 23 9 10 11 12 15 24 16 25 13 26 14 27 17 28 17 29 18 30 18 31 32 33 34 35 1.4509 1.4431 1.4387 1.4469 1.376 1.4482 1.5462 1.5084 1.1144 1.5058 1.1088 1.1025 1.1008 1.404 1.3989 1.4078 1.3975 1.3965 1.0877 1.3984 1.0925 1.388 1.0921 1.3986 1.0934 1.4127 1.0872 1.4 1.0839 1.3997 1.0885 1.3976 1.089 1.0882 1.0937 1.098 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 4 5 17 1 1 1 6 6 7 1 1 1 2 2 8 2 2 2 4 4 22 4 4 9 5 5 11 7 7 15 7 7 16 8 8 13 8 8 14 11 11 17 12 12 17 9 9 18 10 10 18 3 3 13 15 15 16 3 3 3 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 6 19 6 7 20 7 20 20 2 8 21 8 21 21 4 22 23 22 23 23 9 10 10 11 12 12 15 24 24 16 25 25 13 26 26 14 27 27 17 28 28 17 29 29 18 30 30 18 31 31 13 14 14 16 32 32 33 34 35 34 35 35 109.914 108.8526 117.9626 104.4465 111.6017 102.9788 113.0669 113.2477 110.869 105.3257 111.5097 106.3122 112.6079 106.2902 114.1712 105.2108 107.7839 104.5003 113.4806 114.2053 110.8761 118.7751 121.2977 119.9212 118.9261 121.0252 120.0342 119.8753 120.3568 119.7677 119.9933 119.346 120.6607 120.4434 119.5356 120.0199 120.7196 119.3649 119.9149 118.5624 121.9309 119.5066 118.3228 119.9291 121.7481 120.1711 119.8941 119.9347 120.1365 119.7545 120.1089 112.4995 125.5836 121.9168 119.9016 119.9995 120.0989 110.3226 101.7608 110.323 111.0103 111.9849 110.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 5 5 5 19 19 17 17 17 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 1 1 2 2 21 21 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 7 7 24 24 7 7 25 25 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 29 9 9 30 30 10 10 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 5 5 5 6 6 6 17 17 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 7 20 2 8 21 1 8 21 4 22 23 13 14 33 34 35 2 22 23 2 22 23 2 22 23 9 10 9 10 9 10 11 12 11 12 11 12 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 18 30 18 30 18 31 18 31 17 28 17 28 17 29 17 29 3 14 3 14 3 13 3 13 16 32 16 32 15 32 15 32 -10.5684 111.9228 -129.1009 22.4402 -100.0015 134.9751 -25.8338 95.8981 -138.3842 19.202 -102.1864 139.8119 -179.8986 0.0261 -62.1379 179.9808 62.1176 -5.1827 112.4114 -119.1812 -126.711 -9.1168 119.2906 106.1073 -136.2985 -7.8911 175.0748 -4.0323 -67.5213 113.3717 60.9031 -118.204 -55.5647 125.8215 -173.7194 7.6668 64.952 -113.6618 -179.457 0.3979 -0.3373 179.5175 179.446 -0.5581 0.3491 -179.6551 -178.8699 1.5032 -0.242 -179.8689 178.6988 -1.0274 0.1003 -179.6259 0.1164 -179.971 -179.7393 0.1733 -0.14 179.8102 179.8642 -0.1855 0.1615 -179.9202 179.7866 -0.2951 0.1147 -179.9224 179.8394 -0.1977 179.9872 0.0593 0.0669 -179.861 179.8853 -0.1966 -0.0769 179.8411 0.0928 -179.9934 -179.8198 0.094 -0.0813 -179.995 179.9686 0.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9698 LenP2D= 31696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00267 0.00777 0.00883 0.01054 0.01600 0.01711 0.01988 0.02009 0.02029 0.02044 0.02084 0.02095 0.02101 0.02102 0.02105 0.02111 0.02115 0.02118 0.02121 0.02136 0.02148 0.02177 0.02284 0.04556 0.05140 0.05360 0.05869 0.06544 0.08328 0.08876 0.09583 0.09940 0.10596 0.10843 0.10973 0.15748 0.15787 0.15920 0.15992 0.15997 0.15999 0.16000 0.16002 0.16009 0.16017 0.16020 0.16347 0.16461 0.17012 0.21406 0.21828 0.21991 0.22030 0.22168 0.23043 0.23391 0.23929 0.24526 0.25357 0.25598 0.26639 0.27836 0.28560 0.32046 0.32210 0.32471 0.32903 0.33448 0.33598 0.33914 0.34368 0.34389 0.34446 0.34569 0.34637 0.34938 0.34978 0.34998 0.35037 0.35121 0.35214 0.35566 0.36601 0.38796 0.40468 0.41129 0.41692 0.41814 0.42130 0.44815 0.45400 0.45583 0.45758 0.45936 0.46125 0.46811 0.49143 0.49826 RFO step: Lambda=-5.69924082D-08. 1 2 0.00160545 0.00000085 0.00000050 0.00000032 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 R37 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 A62 A63 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 2.83218 2.80526 2.77951 2.79178 2.65235 2.76780 2.93332 2.86289 2.09229 2.88248 2.08797 2.09304 2.07782 2.67620 2.68112 2.68250 2.67035 2.67149 2.07366 2.66626 2.07059 2.65729 2.06899 2.67155 2.07001 2.68040 2.06786 2.67795 2.06756 2.67048 2.07063 2.67541 2.07084 2.07080 2.09311 2.07841 2.09295 1.88065 1.81210 2.05108 1.79446 1.94137 1.87512 2.00340 1.91785 1.92416 1.85546 1.93399 1.88804 1.96472 1.84992 1.96571 1.79969 1.93374 1.87351 1.93595 1.98496 1.93089 2.09039 2.11323 2.07918 2.10567 2.09993 2.07657 2.10519 2.08683 2.09116 2.09984 2.08523 2.09780 2.10576 2.07920 2.09816 2.11230 2.07748 2.09331 2.09271 2.12000 2.07048 2.08324 2.08485 2.11510 2.09403 2.09303 2.09610 2.09949 2.09056 2.09313 2.01217 2.17526 2.09575 2.08859 2.09720 2.09737 1.94361 1.83494 1.94362 1.91422 1.91180 1.91425 0.22142 2.37414 -1.80171 0.21009 -1.92999 2.19046 -0.57907 1.54149 -2.58549 0.70972 -1.36251 2.81064 -3.13845 0.00365 -1.07314 3.13824 1.06639 -0.57009 1.50061 -2.59290 -2.68088 -0.61019 1.57949 1.42213 -2.79036 -0.60068 2.29208 -0.88011 -1.96302 1.14798 0.21384 -2.95835 -0.54781 2.64288 -2.62305 0.56764 1.56979 -1.52271 3.10024 -0.04602 -0.01136 3.12557 -3.10563 0.06293 0.00556 -3.10906 -3.09978 0.05495 -0.00664 -3.13509 3.10496 -0.05177 0.01165 3.13810 0.00763 3.14124 -3.12928 0.00432 0.00395 -3.13463 3.11838 -0.02020 0.00002 -3.13930 3.12833 -0.01099 -0.00993 3.13215 -3.13625 0.00583 -3.13933 0.00177 0.00005 3.14115 -3.13902 0.00311 0.00208 -3.13898 0.00198 3.13534 -3.13161 0.00175 -0.00774 -3.14110 3.13083 -0.00253 -0.00005 0.00009 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00005 0.00005 -0.00002 0.00005 -0.00005 -0.00006 0.00004 -0.00004 -0.00008 -0.00014 0.00008 0.00019 -0.00001 0.00005 -0.00003 -0.00004 0.00001 -0.00007 0.00007 0.00014 -0.00012 -0.00001 -0.00015 0.00015 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00066 -0.00070 -0.00064 0.00066 0.00064 0.00080 -0.00035 -0.00043 -0.00026 -0.00005 -0.00007 -0.00012 0.00012 0.00010 -0.00003 -0.00005 -0.00008 0.00047 0.00047 0.00052 0.00049 0.00049 0.00054 0.00053 0.00053 0.00058 -0.00085 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-0.00066 -0.00065 -0.00038 0.00017 0.00014 0.00015 0.00021 0.00018 -0.00018 -0.00019 -0.00020 0.00039 0.00028 0.00049 0.00029 0.00019 0.00039 0.00035 0.00025 0.00045 -0.00146 -0.00097 -0.00124 -0.00075 -0.00131 -0.00083 -0.00139 -0.00129 -0.00143 -0.00133 -0.00188 -0.00178 0.00056 0.00051 0.00009 0.00004 -0.00051 -0.00045 -0.00002 0.00003 0.00015 0.00037 0.00005 0.00027 -0.00012 0.00004 -0.00002 0.00014 -0.00007 -0.00005 -0.00002 0.00000 -0.00006 0.00002 -0.00012 -0.00004 -0.00003 -0.00003 -0.00025 -0.00026 -0.00003 -0.00001 -0.00019 -0.00017 -0.00005 -0.00002 -0.00005 -0.00002 0.00008 0.00005 0.00006 0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00008 0.00009 0.00000 0.00001 2.83208 2.80570 2.77904 2.79185 2.65237 2.76779 2.93336 2.86293 2.09231 2.88249 2.08795 2.09299 2.07781 2.67616 2.68116 2.68254 2.67030 2.67147 2.07365 2.66627 2.07060 2.65731 2.06898 2.67157 2.07002 2.68041 2.06785 2.67791 2.06755 2.67048 2.07063 2.67540 2.07084 2.07080 2.09310 2.07841 2.09294 1.88046 1.81211 2.05101 1.79462 1.94134 1.87504 2.00346 1.91778 1.92412 1.85542 1.93392 1.88771 1.96493 1.85016 1.96568 1.79962 1.93365 1.87344 1.93604 1.98500 1.93096 2.09058 2.11306 2.07916 2.10551 2.10010 2.07655 2.10519 2.08679 2.09119 2.09986 2.08527 2.09773 2.10575 2.07927 2.09809 2.11232 2.07746 2.09331 2.09270 2.11998 2.07051 2.08322 2.08484 2.11513 2.09404 2.09305 2.09607 2.09946 2.09056 2.09315 2.01220 2.17521 2.09578 2.08859 2.09718 2.09738 1.94362 1.83495 1.94362 1.91421 1.91178 1.91425 0.22068 2.37356 -1.80241 0.21098 -1.92929 2.19145 -0.57972 1.54085 -2.58587 0.70989 -1.36237 2.81080 -3.13824 0.00384 -1.07332 3.13805 1.06619 -0.56970 1.50089 -2.59241 -2.68059 -0.61000 1.57988 1.42248 -2.79011 -0.60023 2.29062 -0.88108 -1.96426 1.14723 0.21253 -2.95918 -0.54920 2.64159 -2.62448 0.56631 1.56791 -1.52449 3.10080 -0.04551 -0.01127 3.12561 -3.10614 0.06248 0.00553 -3.10903 -3.09964 0.05531 -0.00658 -3.13482 3.10484 -0.05174 0.01163 3.13824 0.00757 3.14119 -3.12930 0.00433 0.00389 -3.13461 3.11826 -0.02024 -0.00001 -3.13933 3.12808 -0.01124 -0.00996 3.13214 -3.13644 0.00566 -3.13938 0.00175 0.00000 3.14113 -3.13894 0.00316 0.00214 -3.13894 0.00196 3.13532 -3.13165 0.00170 -0.00766 -3.14101 3.13083 -0.00252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.005606 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.666919e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 19 19 19 4 5 5 6 17 19 6 7 20 8 21 22 23 9 10 11 12 15 24 16 25 13 26 14 27 17 28 17 29 18 30 18 31 32 33 34 35 1.4987 1.4845 1.4709 1.4773 1.4036 1.4647 1.5522 1.515 1.1072 1.5253 1.1049 1.1076 1.0995 1.4162 1.4188 1.4195 1.4131 1.4137 1.0973 1.4109 1.0957 1.4062 1.0949 1.4137 1.0954 1.4184 1.0943 1.4171 1.0941 1.4132 1.0957 1.4158 1.0958 1.0958 1.1076 1.0998 1.1075 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 4 5 17 1 1 1 6 6 7 1 1 1 2 2 8 2 2 2 4 4 22 4 4 9 5 5 11 7 7 15 7 7 16 8 8 13 8 8 14 11 11 17 12 12 17 9 9 18 10 10 18 3 3 13 15 15 16 3 3 3 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 5 6 19 6 7 20 7 20 20 2 8 21 8 21 21 4 22 23 22 23 23 9 10 10 11 12 12 15 24 24 16 25 25 13 26 26 14 27 27 17 28 28 17 29 29 18 30 30 18 31 31 13 14 14 16 32 32 33 34 35 34 35 35 107.7532 103.8259 117.5184 102.8151 111.2325 107.4364 114.7864 109.8848 110.2462 106.3102 110.8094 108.1768 112.5704 105.9925 112.6267 103.1149 110.7953 107.3442 110.9218 113.7295 110.6318 119.7703 121.0789 119.128 120.646 120.317 118.9784 120.6184 119.5666 119.8144 120.3118 119.4747 120.1954 120.6509 119.1292 120.2156 121.0256 119.0306 119.9381 119.9035 121.4668 118.6295 119.3607 119.4532 121.1861 119.9788 119.9221 120.0975 120.2922 119.7802 119.9274 115.2889 124.6332 120.0779 119.6672 120.1605 120.1706 111.3609 105.1342 111.3612 109.6766 109.5382 109.6782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 5 5 5 19 19 17 17 17 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 1 1 2 2 21 21 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 7 7 24 24 7 7 25 25 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 29 9 9 30 30 10 10 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 5 5 5 6 6 6 17 17 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 6 7 20 2 8 21 1 8 21 4 22 23 13 14 33 34 35 2 22 23 2 22 23 2 22 23 9 10 9 10 9 10 11 12 11 12 11 12 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 18 30 18 30 18 31 18 31 17 28 17 28 17 29 17 29 3 14 3 14 3 13 3 13 16 32 16 32 15 32 15 12.6862 136.0281 -103.2304 12.0372 -110.5803 125.5039 -33.178 88.3211 -148.1377 40.6639 -78.0663 161.0379 -179.8201 0.2093 -61.4861 179.8078 61.0997 -32.6638 85.9784 -148.5624 -153.6032 -34.961 90.4982 81.482 -159.8758 -34.4166 131.3266 -50.4263 -112.4728 65.7743 12.2522 -169.5007 -31.3871 151.4259 -150.2898 32.5232 89.9422 -87.2448 177.6307 -2.6367 -0.6507 179.0819 -177.9397 3.6057 0.3184 -178.1361 -177.6044 3.1481 -0.3802 -179.6277 177.901 -2.9664 0.6674 179.8001 0.4373 179.9797 -179.2946 0.2477 0.2264 -179.601 178.6697 -1.1576 0.001 -179.8687 179.2403 -0.6294 -0.5688 179.4589 -179.6937 0.3341 -179.8705 0.1015 0.0029 179.9749 -179.8526 0.1782 0.1192 -179.8501 0.1134 179.6417 -179.4281 0.1002 -0.4437 -179.972 179.3834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,9,10,11,12,13,14,6,7,8,17,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:35OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s2s4;s4;s5;s7;s7;s8;s8;s11;s12;s9;s10;s3s13s14;s15s16;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291306 0.000000 6.308787 6.392845 0.000000 1.450884 2.378725 6.959285 0.000000 1.443120 1.438732 5.650624 2.369387 0.000000 2.369616 1.446948 6.936121 1.546187 2.347124 0.000000 2.447789 3.539278 6.662092 1.508382 3.386359 2.548232 0.000000 2.437914 2.450082 4.146704 3.268682 1.505766 3.220936 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13233 0.85936 0.94252 0.90113 0.95637 1.34376 1.13814 0.15679 0.46366 0.37561 1.13233 0.85939 0.94425 0.89236 1.03855 1.29536 1.10507 0.24531 0.43082 0.31111 1.13228 0.85938 0.94367 0.89101 1.20055 1.11442 1.13628 0.37599 0.29040 0.31512 1.17440 0.81393 0.74449 0.60020 0.80736 0.93311 0.83344 0.11489 0.11025 0.07393 1.17453 0.81383 0.76260 0.58381 0.82589 0.97190 0.70497 0.04181 0.18538 0.11464 1.17440 0.81411 0.75145 0.61128 0.74288 0.94237 0.91667 0.08028 0.19282 0.12457 1.17436 0.81392 0.75917 0.37515 0.88605 0.88765 0.83373 -0.07892 -0.13763 0.08608 1.17430 0.81396 0.75583 0.37017 0.84431 0.86114 0.92383 0.10767 -0.02383 -0.22803 1.17434 0.81406 0.75001 0.53196 0.88327 0.91942 0.83424 0.13682 0.11924 0.23053 1.17436 0.81394 0.75429 0.54857 0.90164 0.90824 0.81864 0.20416 0.04015 0.20033 1.17435 0.81402 0.75152 0.53588 0.82325 0.86809 0.93905 0.16491 0.12897 0.15238 1.17436 0.81397 0.74985 0.57179 0.81967 0.86006 0.94572 0.15596 0.12057 0.16329 1.17432 0.81407 0.74950 0.54158 0.84247 0.87687 0.92249 0.17875 0.13576 0.13798 1.17427 0.81410 0.74504 0.51803 0.85366 0.88593 0.92202 0.18943 0.15247 0.11554 1.17439 0.81413 0.75582 0.50714 0.89116 0.90864 0.82156 0.17519 0.01408 0.16998 1.17439 0.81410 0.75598 0.51127 0.88019 0.91811 0.82286 0.07842 0.07844 0.20253 1.17445 0.81400 0.78007 0.29566 0.79271 0.78447 0.96980 0.10960 0.04200 -0.09752 1.17439 0.81415 0.75533 0.52025 0.87691 0.92628 0.81871 0.06357 0.15044 0.14602 1.17432 0.81428 0.75153 0.68068 0.94652 0.90300 0.80312 0.18560 0.17271 0.10913 0.51210 0.23935 0.51584 0.24004 0.51610 0.25962 0.51698 0.25441 0.52091 0.24630 0.51321 0.20873 0.51686 0.22197 0.51324 0.22509 0.51455 0.22632 0.51954 0.23413 0.51992 0.25172 0.51930 0.24775 0.51971 0.24927 0.51695 0.25903 0.51421 0.24133 0.51696 0.25946 -0.1615 1.9764 2.0271 2.8357 -100.5621 -107.1110 -107.5463 6.8771 -0.3730 3.3680 4.5110 -2.0379 -2.4732 6.8771 -0.3730 3.3680 -6.9646 31.7697 2.0932 3.1497 23.5501 47.8395 20.9604 11.1209 -1.1550 29.1982 -4243.5432 -1979.6867 -730.6837 -145.9149 -142.3973 -229.9621 124.1053 -188.0036 89.8223 -904.8727 -840.4085 -475.6365 95.3184 -19.3252 -58.7033 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,9,10,11,12,13,14,6,7,8,17,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:35OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s2s4;s4;s5;s7;s7;s8;s8;s11;s12;s9;s10;s3s13s14;s15s16;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365053 0.000000 6.436961 6.504687 0.000000 1.498726 2.373330 7.265409 0.000000 1.484479 1.470853 5.761605 2.409696 0.000000 2.384881 1.477346 6.853788 1.552246 2.320456 0.000000 2.487146 3.724336 7.471420 1.514976 3.621694 2.583870 0.000000 2.477745 2.492453 4.237291 3.415884 1.525345 3.119040 4.219507 0.000000 3.654229 4.829185 8.840492 2.536001 4.873144 3.612768 1.416185 5.611872 0.000000 3.008350 4.288137 6.540004 2.554850 3.960905 3.233636 1.418787 4.029433 2.444300 0.000000 2.869054 3.759396 3.685557 3.981836 2.559124 4.096226 4.391880 1.419519 5.766743 3.868877 0.000000 3.746668 2.897699 3.762156 4.409234 2.549423 3.636995 5.225811 1.413087 6.610829 4.962147 2.440388 0.000000 4.252626 4.908051 2.383855 5.254708 3.853405 5.210498 5.484648 2.455120 6.852260 4.687496 1.406178 2.821145 0.000000 4.898838 4.287664 2.497791 5.593407 3.855886 4.860994 6.180618 2.460641 7.584260 5.631387 2.829677 1.413722 2.456593 0.000000 4.832187 6.094309 9.352616 3.840494 6.071142 4.806334 2.458345 6.599646 1.413691 2.826940 6.551042 7.570276 7.467323 8.383422 0.000000 4.357989 5.672058 7.213199 3.848534 5.361510 4.525978 2.454446 5.314501 2.820306 1.410924 4.956201 6.179288 5.542015 6.665369 2.445801 0.000000 5.098215 5.121737 1.403562 5.945902 4.361701 5.530973 6.289647 2.837003 7.688861 5.509464 2.444981 2.443637 1.418408 1.417108 8.335023 6.375859 0.000000 5.119125 6.450420 8.627046 4.355498 6.276883 5.181540 2.841125 6.478064 2.447860 2.451582 6.212821 7.388086 6.903908 7.985197 1.413156 1.415766 7.762847 0.000000 7.492369 7.155621 1.464655 8.210945 6.637428 7.563549 8.495371 5.142033 9.866921 7.605252 4.896009 4.301429 3.725509 2.888717 10.402033 8.284742 2.452517 9.688079 0.000000 2.113410 2.799352 8.281323 1.107190 3.001813 2.191906 2.163780 4.268456 2.619388 3.457966 4.894200 5.251797 6.227270 6.520269 4.029940 4.615287 6.935179 4.847387 9.216588 0.000000 2.108986 2.068749 6.245978 3.179027 1.104906 3.209979 4.487075 2.200976 5.630422 4.938343 3.111170 3.082856 4.366987 4.356760 6.885113 6.326383 4.872775 7.184422 7.100455 3.475167 0.000000 2.862368 2.138027 6.146195 2.205465 2.727264 1.107586 2.702048 2.959753 3.853016 2.858327 3.808023 3.283606 4.705033 4.292736 4.814536 4.060775 4.909888 4.901571 6.811711 3.095118 3.768989 0.000000 3.327857 2.088070 7.791917 2.234303 3.260020 1.099538 3.137701 4.140715 3.818413 3.967663 5.184891 4.479789 6.269505 5.701479 5.006648 5.120560 6.491559 5.560482 8.392413 2.447697 3.993187 1.814929 0.000000 3.929387 4.920284 9.624400 2.734241 5.109012 3.807936 2.177920 6.087739 1.097331 3.438855 6.396503 7.083916 7.586392 8.182323 2.178356 3.917584 8.403182 3.440922 10.623997 2.354380 5.722708 4.307661 3.796133 0.000000 2.782903 3.930861 5.454482 2.762326 3.428002 3.148403 2.177925 3.150817 3.436153 1.095708 2.893366 4.035804 3.622425 4.594308 3.922430 2.178615 4.414976 3.444970 6.532989 3.817542 4.438391 2.595033 4.064751 4.342409 0.000000 2.523928 4.087287 4.556896 3.752323 2.753786 4.279622 4.019072 2.174131 5.293134 3.561948 1.094862 3.429507 2.173857 3.924469 6.038558 4.589352 3.439757 5.745899 5.861583 4.577673 3.217340 4.143721 5.372651 5.914388 2.768766 0.000000 4.084227 2.557342 4.666563 4.523362 2.738878 3.468985 5.514205 2.167727 6.825160 5.462621 3.430392 1.095402 3.916505 2.178121 7.876213 6.727181 3.438223 7.836438 4.965396 5.235500 3.168706 3.254782 4.098612 7.172871 4.661529 4.329329 0.000000 4.911887 5.881047 2.560956 5.939167 4.743572 6.081232 5.971625 3.455114 7.264891 5.039622 2.186596 3.915189 1.094264 3.438027 7.728839 5.681545 2.167180 7.035895 4.022486 6.903847 5.216325 5.561558 7.156589 8.063290 4.037427 2.528438 5.010576 0.000000 5.856032 4.917544 2.789928 6.435277 4.720485 5.516027 7.049245 3.444387 8.429325 6.512561 3.923667 2.171819 3.455549 1.094104 9.221156 7.506727 2.193395 8.815155 2.586491 7.336013 5.174030 4.911352 6.228282 9.007271 5.502937 5.018403 2.498391 4.348992 0.000000 5.758103 6.977438 10.445188 4.712968 7.023502 5.682482 3.448587 7.643336 2.178193 3.922654 7.617319 8.617773 8.552291 9.461967 1.095732 3.440634 9.430313 2.179596 11.490851 4.708130 7.783117 5.770566 5.742265 2.505855 5.018092 7.067255 8.877071 8.793597 10.288548 0.000000 5.043468 6.316168 6.792313 4.727102 5.911499 5.260283 3.445342 5.589255 3.916117 2.174268 5.042817 6.349169 5.352265 6.603963 3.439170 1.095842 6.142783 2.180210 7.858041 5.584536 6.891968 4.629808 5.920868 5.013365 2.506363 4.753062 7.001696 5.342872 7.410985 4.347117 0.000000 6.183363 7.524748 9.267964 5.451276 7.337864 6.240810 3.936941 7.455772 3.441968 3.444230 7.095447 8.331306 7.664222 8.827616 2.180344 2.182803 8.517284 1.095819 10.320858 5.922041 8.250088 5.898690 6.585734 4.347098 4.350131 6.619310 8.813597 7.689816 9.634223 2.513202 2.513220 0.000000 7.495221 6.954050 2.133978 8.022509 6.640116 7.232532 8.260811 5.196096 9.597348 7.369874 5.129189 4.229225 4.097642 2.876598 10.100788 8.012470 2.778639 9.385266 1.107626 9.044107 7.220624 6.394793 7.972378 10.360097 6.343047 6.131693 4.760283 4.522682 2.380312 11.173545 7.592580 10.001919 0.000000 8.412048 8.211417 2.048420 9.152319 7.634864 8.570734 9.338923 6.121220 10.688946 8.356987 5.717697 5.367710 4.431992 3.961248 11.133087 8.915090 3.328844 10.323240 1.099847 10.177302 8.092047 7.786572 9.415323 11.494265 7.295374 6.605300 6.061717 4.487951 3.680320 12.216366 8.380546 10.877807 1.804681 0.000000 7.641103 7.112414 2.133918 8.433177 6.622635 7.720377 8.900277 5.193491 10.299516 8.147366 5.125762 4.224166 4.094059 2.873968 10.956942 8.960932 2.775870 10.353192 1.107543 9.373991 6.939832 7.078694 8.520190 10.975029 7.066130 6.131650 4.757714 4.519617 2.381235 12.048527 8.633966 11.057762 1.809426 1.804630 0.000000 0.6623731 0.2001157 0.1675212 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9441 LenP2D= 30572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.94D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.576756268853 -843.666882524040 -0.090126255187 -843.814928818912 -0.148046294872 -843.821037408289 -0.006108589377 -843.828089869684 -0.007052461395 -843.828704877652 -0.000615007968 -843.828733291822 -0.000028414169 -843.828738512909 -0.000005221088 -843.828765395484 -0.000026882575 -843.828765686230 -0.000000290745 -843.828765720972 -0.000000034742 -843.828765891538 -0.000000170567 -843.828765902669 -0.000000011130 -843.828765902934 -0.000000000266 -843.828765902965 -0.000000000031 -843.828765903002 -0.000000000037 -843.828765903 16 8.406112892975e+02 -4.760712238691e+03 1.680136716556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35418324e-02 7.77562160e-01 7.97507147e-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 8 8 8 6 6 6 6 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 0.001027885 -0.005635545 -0.024135219 0.013318355 -0.017400317 0.012675808 0.007236294 0.008338964 -0.005377934 -0.010908699 -0.003135270 -0.006554434 0.008094843 -0.007997358 0.001165909 -0.003298622 -0.003346306 0.012812537 -0.002556149 -0.007145485 0.000824462 -0.000576014 -0.006674085 0.001174667 -0.002039299 -0.002026051 0.001951174 0.009224472 -0.002226517 -0.005913800 -0.001463727 -0.005086028 -0.007115863 -0.004086067 -0.004496923 0.007730859 -0.001354933 -0.001667213 0.000998051 0.001313606 0.003008330 0.002333264 -0.008586962 0.003835808 0.004862746 0.005022666 0.005306648 -0.004846923 0.001481360 0.000724385 -0.011621823 -0.003422614 0.010197682 -0.001460339 0.005218392 0.005244832 -0.011361556 -0.001455971 0.004985990 0.007853007 0.003265472 0.004123523 -0.000487220 -0.006858781 0.004193577 -0.001194446 -0.005865036 0.003298796 0.000530803 -0.003634131 -0.004406124 0.003613984 -0.001206556 -0.000036619 0.000008271 -0.000765074 -0.001574140 -0.002419734 0.000012379 -0.001724587 0.000166308 0.002331062 0.002659551 -0.002565763 0.001940386 0.003370787 0.005610788 -0.004369630 0.001786445 0.002170090 0.002468109 0.002882650 -0.002744459 -0.001780282 0.004983112 -0.000819771 -0.004155138 0.004123547 0.007205781 0.002356729 0.003860040 0.006931394 0.004071676 -0.002346098 0.007999377 0.024135219 0.005883268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.843857540273 -843.843881277647 -0.000023737373 -843.843880846348 0.000000431298 -843.843881454819 -0.000000608471 -843.843881464606 -0.000000009786 -843.843881468516 -0.000000003910 -843.843881468688 -0.000000000173 -843.843881468696 -0.000000000008 -843.843881469 8 8.396669343467e+02 -4.667409943352e+03 1.634032385308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.793979 -18.777720 -18.767598 -9.997801 -9.965987 -9.962008 -9.952737 -9.952578 -9.918102 -9.909716 -9.909316 -9.908875 -9.908532 -9.908333 -9.908061 -9.908007 -9.905703 -9.905439 -9.903439 -0.985838 -0.969414 -0.897897 -0.782378 -0.777434 -0.724085 -0.693070 -0.679325 -0.676747 -0.662443 -0.635748 -0.582150 -0.577454 -0.551670 -0.549076 -0.523785 -0.520548 -0.482152 -0.467766 -0.461918 -0.443043 -0.435120 -0.423886 -0.414294 -0.410303 -0.404185 -0.397523 -0.383028 -0.377183 -0.375601 -0.374244 -0.366518 -0.356269 -0.345215 -0.335454 -0.330390 -0.317280 -0.314126 -0.301590 -0.295251 -0.283887 -0.276912 -0.274449 -0.234725 -0.229371 -0.227699 -0.221337 -0.207361 -0.193744 -0.046923 -0.040369 -0.039140 -0.031337 0.042377 0.049951 0.056762 0.086127 0.089183 0.093241 0.097825 0.100461 0.106469 0.113392 0.128489 0.130256 0.137303 0.142316 0.149670 0.152028 0.156346 0.160543 0.165558 0.166329 0.171060 0.175946 0.179695 0.186250 0.198993 0.207154 0.210907 0.216335 0.229238 0.230555 0.231612 0.247995 0.262146 0.273578 0.274172 0.281774 0.287490 0.296395 0.300130 0.302803 0.306558 0.318966 0.320641 0.326862 0.334087 0.337449 0.347660 0.350585 0.356079 0.364802 0.367436 0.371284 0.373833 0.387225 0.393292 0.401121 0.401570 0.404584 0.408051 0.418145 0.422881 0.429041 0.438104 0.444263 0.452290 0.456957 0.462385 0.468865 0.490790 0.493199 0.495411 0.510005 0.518529 0.534574 0.556706 0.580223 0.589719 0.620151 0.621963 0.629256 0.644889 0.655017 0.667786 0.668802 0.685077 0.709785 0.728411 0.736424 0.764057 0.782368 0.793333 0.797178 0.854629 0.866055 0.895457 0.903198 0.910926 0.921207 0.930296 0.941285 0.960622 0.980752 0.990117 0.999145 1.017368 1.027437 1.036803 1.045774 1.047406 1.058290 1.073885 1.083077 1.103438 1.111138 1.123058 1.146247 1.162275 1.186682 1.206977 1.229043 1.270684 1.297420 1.316034 1.354456 1.378737 1.405307 1.488229 1.496830 1.700671 1.778814 1.822847 22.280522 22.316783 22.500573 22.510345 22.525756 22.554048 22.560093 22.578684 22.580555 22.623134 22.645178 22.671380 22.690544 22.717630 22.780025 22.785841 41.515888 41.554152 41.566462 29.116500 29.117339 29.117179 15.959532 15.957193 15.958212 15.958349 15.957389 15.954749 15.954928 15.955773 15.956296 15.954945 15.953678 15.954758 15.955841 15.954802 15.954246 15.954495 2.258253 2.539735 2.759045 1.508040 1.537624 1.587835 1.689844 1.617739 1.605705 1.669863 1.688251 1.625044 1.789886 1.489139 1.447348 1.545325 1.602915 1.301118 1.107757 1.275330 1.528554 1.462330 1.394140 1.160552 1.473361 1.344379 1.310348 1.363888 1.275281 1.284140 1.387009 1.407047 1.390067 1.502788 1.161435 1.299443 1.414116 1.519128 1.383027 1.710023 2.239992 1.942867 1.787299 1.607176 1.180074 1.190515 2.029520 2.069247 1.723720 1.499614 1.397265 1.385889 1.638811 1.895331 2.029721 2.191712 1.560508 1.208016 1.478066 1.558452 1.309298 1.297539 1.320756 1.337696 1.879505 1.220629 1.253932 1.539599 1.538782 1.484339 1.557723 1.484404 1.199375 1.622180 1.486897 1.533606 1.681222 1.566031 1.225061 1.650759 1.313678 1.137948 1.062414 1.283884 1.528527 1.319150 1.552360 1.578790 1.680890 1.502133 1.752336 1.792574 1.518117 1.611414 1.508928 1.539657 1.555424 1.662087 1.602557 1.687980 1.879350 1.944699 1.630995 1.812595 1.850188 1.621680 1.813861 1.802203 1.878742 1.849242 1.905691 1.636648 1.833907 1.963176 1.770223 2.108494 2.103704 2.129038 1.794911 1.855509 1.918721 1.906222 1.762246 2.117779 1.800127 1.943564 1.964612 1.975325 2.154875 2.316262 2.363112 2.525983 3.129219 2.277765 2.491967 1.849050 2.372257 2.036621 2.377054 2.504249 2.701562 2.477742 2.704898 2.528693 2.565606 2.861378 2.794920 2.798327 2.830331 2.888081 2.808831 2.930528 2.827941 2.918848 2.930835 2.914605 2.849689 2.981345 2.929897 2.798094 2.701798 2.865686 3.013313 2.890958 2.856823 2.917795 2.863476 2.882278 2.693213 2.787838 2.592191 2.774918 2.709479 2.772337 2.833585 2.940654 2.753407 2.834050 3.117642 2.978447 2.965127 5.050281 5.349290 5.169989 57.408627 57.409088 57.406113 57.392504 57.410055 57.405684 57.398254 57.408003 57.395176 57.398002 57.390812 57.391869 57.397625 57.397745 57.382208 57.382763 105.845524 105.843026 105.844183 8.396669343467D+02 PT5101.500S Sun Feb 4 16:44:19 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C 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 -0.269676 -0.254559 -0.259106 -0.206011 -0.179369 -0.350819 0.400451 0.400634 -0.393884 -0.364312 -0.352421 -0.375245 -0.373791 -0.370488 -0.232089 -0.236279 0.334765 -0.246043 -0.540891 0.248554 0.244123 0.224282 0.228611 0.232788 0.278066 0.261165 0.261670 0.259134 0.246331 0.228362 0.232957 0.231024 0.224021 0.244464 0.223579 0.00000 -9.96201 -9.95274 -9.95258 -9.91810 -9.90972 -9.90932 -9.90887 -9.90853 -9.90833 -9.90806 -9.90801 -9.90570 -9.90544 -9.90344 -0.98584 -0.96941 -0.89790 -0.78238 -0.77743 -0.72409 -0.69307 -0.67933 -0.67675 -0.66244 -0.63575 -0.58215 -0.57745 -0.55167 -0.54908 -0.52378 -0.52055 -0.48215 -0.46777 -0.46192 -0.44304 -0.43512 -0.42389 -0.41429 -0.41030 -0.40419 -0.39752 -0.38303 -0.37718 -0.37560 -0.37424 -0.36652 -0.35627 -0.34522 -0.33545 -0.33039 -0.31728 -0.31413 -0.30159 -0.29525 -0.28389 -0.27691 -0.27445 -0.23472 -0.22937 -0.22770 -0.22134 -0.20736 -0.19374 -0.04692 -0.04037 -0.03914 -0.03134 0.04238 0.04995 0.05676 0.08613 0.08918 0.09324 0.09783 0.10046 0.10647 0.11339 0.12849 0.13026 0.13730 0.14232 0.14967 0.15203 0.15635 0.16054 0.16556 0.16633 0.17106 0.17595 0.17969 0.18625 0.19899 0.20715 0.21091 0.21633 0.22924 0.23055 0.23161 0.24799 0.26215 0.27358 0.27417 0.28177 0.28749 0.29640 0.30013 0.30280 0.30656 0.31897 0.32064 0.32686 0.33409 0.33745 0.34766 0.35059 0.35608 0.36480 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13245 0.85926 0.94855 0.92763 0.94429 1.33765 1.10940 0.18876 0.46546 0.37324 1.13245 0.85928 0.95271 0.90828 1.09465 1.22079 1.08041 0.31405 0.37826 0.30784 1.13233 0.85936 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0.246831 0.230174 0.240683 0.231766 0.262192 0.271489 0.259264 0.252946 0.240473 0.227298 0.228249 0.229297 0.220599 0.245540 0.221880 0.00000 4.82137625e-02 6.70522933e-01 8.03463649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1225 1.7043 2.0422 2.6627 -90.4937 -109.1831 -110.7804 5.3296 7.8035 0.8179 12.9921 -5.6974 -7.2947 5.3296 7.8035 0.8179 20.5116 8.0763 5.4256 3.7733 25.3965 40.0657 26.3761 10.0564 -8.0457 31.3969 -5408.6493 -1556.5428 -786.0147 -43.9823 -112.6295 -273.6307 189.8804 -470.8859 175.3168 -1145.1223 -1134.2789 -410.6817 88.4868 -85.7262 -73.6659 0 -843.8438815 9.975E-9 2.632E-5 9.6592795,-4.2358511,-5.4234284,3.962408,5.8017299,0.6081009 C01 [X(C16H16O3)] 0.0482138 0.6705229 0.8034636 @ -0.000110129 0.000028618 -0.000057396 0.000007260 0.000005853 -0.000071305 0.000016811 0.000013859 -0.000003216 0.000089603 -0.000001924 -0.000008181 0.000055013 -0.000008939 0.000155789 -0.000008558 0.000018322 0.000008166 -0.000075693 -0.000030068 0.000014783 -0.000002188 -0.000013439 0.000031093 0.000019305 0.000013387 -0.000006024 0.000014851 0.000007567 -0.000004062 -0.000010855 -0.000028321 -0.000012516 -0.000013061 0.000009669 -0.000019607 0.000015993 0.000011662 -0.000007470 0.000018059 0.000016541 -0.000001447 0.000005763 0.000002592 -0.000005430 0.000010703 0.000007116 -0.000005293 -0.000024220 -0.000029839 0.000006005 -0.000002848 -0.000004106 -0.000001709 -0.000003977 -0.000009953 -0.000009100 -0.000007712 -0.000008316 0.000009583 -0.000010608 0.000001376 -0.000009398 0.000003878 -0.000005095 0.000003135 0.000004527 0.000005139 0.000004893 0.000000225 0.000005059 0.000009209 0.000003251 0.000001027 0.000002730 -0.000001107 0.000007342 0.000004087 -0.000000372 0.000000454 0.000004525 -0.000003034 -0.000012098 -0.000001920 -0.000002792 0.000000674 -0.000002467 0.000002011 0.000004085 0.000001367 0.000000421 -0.000002231 -0.000004366 0.000001453 -0.000001495 -0.000005620 0.000005170 -0.000000492 -0.000008081 0.000002967 -0.000004038 -0.000006850 -0.000000110 0.000000009 -0.000003907 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,9,10,11,12,13,14,6,7,8,17,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:35OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s2s4;s4;s5;s7;s7;s8;s8;s11;s12;s9;s10;s3s13s14;s15s16;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239573 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,9,10,11,12,13,14,6,7,8,17,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:35OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s2s4;s4;s5;s7;s7;s8;s8;s11;s12;s9;s10;s3s13s14;s15s16;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10851.inp" -scrdir="/scratch/" chk=000239573-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 000239573 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 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000271 0.000078 0.083262 0.029298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.724988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.8667084984 222 520 222 68 68 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 35 35 35 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,9,10,11,12,13,14,6,7,8,17,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:35OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s2s4;s4;s5;s7;s7;s8;s8;s11;s12;s9;s10;s3s13s14;s15s16;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365052 0.000000 6.436962 6.504687 0.000000 1.498726 2.373329 7.265409 0.000000 1.484479 1.470853 5.761605 2.409696 0.000000 2.384881 1.477346 6.853788 1.552245 2.320456 0.000000 2.487146 3.724335 7.471420 1.514976 3.621693 2.583869 0.000000 2.477745 2.492453 4.237291 3.415884 1.525345 3.119040 4.219507 0.000000 3.654230 4.829185 8.840492 2.536002 4.873145 3.612768 1.416186 5.611873 0.000000 3.008350 4.288137 6.540005 2.554851 3.960906 3.233636 1.418787 4.029433 2.444300 0.000000 2.869055 3.759397 3.685556 3.981837 2.559124 4.096227 4.391880 1.419519 5.766744 3.868878 0.000000 3.746669 2.897699 3.762156 4.409234 2.549424 3.636995 5.225811 1.413088 6.610829 4.962148 2.440388 0.000000 4.252627 4.908052 2.383855 5.254708 3.853406 5.210498 5.484648 2.455120 6.852261 4.687496 1.406178 2.821145 0.000000 4.898838 4.287664 2.497791 5.593407 3.855886 4.860994 6.180618 2.460641 7.584260 5.631388 2.829678 1.413722 2.456593 0.000000 4.832187 6.094309 9.352616 3.840494 6.071143 4.806334 2.458345 6.599646 1.413691 2.826939 6.551042 7.570276 7.467324 8.383422 0.000000 4.357989 5.672058 7.213199 3.848534 5.361511 4.525978 2.454446 5.314501 2.820306 1.410924 4.956201 6.179288 5.542015 6.665369 2.445800 0.000000 5.098214 5.121737 1.403563 5.945902 4.361701 5.530972 6.289646 2.837003 7.688861 5.509464 2.444980 2.443637 1.418408 1.417108 8.335023 6.375859 0.000000 5.119125 6.450420 8.627046 4.355499 6.276883 5.181540 2.841126 6.478064 2.447860 2.451582 6.212822 7.388086 6.903908 7.985197 1.413156 1.415766 7.762847 0.000000 7.492369 7.155621 1.464655 8.210945 6.637428 7.563549 8.495371 5.142033 9.866921 7.605252 4.896009 4.301429 3.725509 2.888717 10.402033 8.284741 2.452518 9.688078 0.000000 2.113411 2.799351 8.281323 1.107190 3.001814 2.191906 2.163780 4.268456 2.619388 3.457967 4.894201 5.251798 6.227271 6.520269 4.029941 4.615288 6.935179 4.847388 9.216588 0.000000 2.108986 2.068748 6.245978 3.179027 1.104906 3.209980 4.487074 2.200976 5.630423 4.938344 3.111171 3.082857 4.366987 4.356760 6.885113 6.326383 4.872774 7.184422 7.100455 3.475167 0.000000 2.862368 2.138027 6.146195 2.205465 2.727264 1.107586 2.702048 2.959753 3.853016 2.858327 3.808024 3.283606 4.705034 4.292735 4.814537 4.060775 4.909887 4.901572 6.811711 3.095118 3.768989 0.000000 3.327857 2.088070 7.791917 2.234303 3.260021 1.099538 3.137700 4.140716 3.818413 3.967663 5.184892 4.479790 6.269506 5.701479 5.006648 5.120560 6.491559 5.560482 8.392414 2.447697 3.993188 1.814929 0.000000 3.929387 4.920284 9.624400 2.734242 5.109013 3.807936 2.177921 6.087740 1.097331 3.438855 6.396504 7.083916 7.586393 8.182323 2.178356 3.917584 8.403182 3.440922 10.623997 2.354380 5.722709 4.307662 3.796134 0.000000 2.782903 3.930861 5.454481 2.762327 3.428003 3.148402 2.177925 3.150817 3.436153 1.095708 2.893366 4.035804 3.622426 4.594309 3.922429 2.178615 4.414976 3.444970 6.532989 3.817542 4.438391 2.595033 4.064751 4.342409 0.000000 2.523928 4.087286 4.556896 3.752323 2.753786 4.279621 4.019071 2.174131 5.293134 3.561948 1.094862 3.429507 2.173857 3.924469 6.038558 4.589352 3.439756 5.745899 5.861583 4.577673 3.217340 4.143721 5.372651 5.914388 2.768765 0.000000 4.084227 2.557342 4.666563 4.523361 2.738877 3.468985 5.514205 2.167727 6.825160 5.462622 3.430392 1.095401 3.916505 2.178121 7.876212 6.727181 3.438223 7.836438 4.965395 5.235500 3.168706 3.254781 4.098612 7.172872 4.661528 4.329328 0.000000 4.911887 5.881046 2.560957 5.939167 4.743572 6.081232 5.971625 3.455114 7.264892 5.039622 2.186595 3.915189 1.094264 3.438027 7.728838 5.681545 2.167180 7.035895 4.022486 6.903847 5.216324 5.561558 7.156589 8.063290 4.037427 2.528438 5.010575 0.000000 5.856032 4.917545 2.789928 6.435277 4.720485 5.516027 7.049245 3.444388 8.429326 6.512562 3.923667 2.171819 3.455549 1.094104 9.221156 7.506727 2.193395 8.815155 2.586490 7.336013 5.174030 4.911352 6.228283 9.007272 5.502938 5.018404 2.498391 4.348992 0.000000 5.758102 6.977438 10.445188 4.712969 7.023502 5.682482 3.448587 7.643336 2.178192 3.922654 7.617319 8.617774 8.552291 9.461967 1.095732 3.440635 9.430313 2.179597 11.490851 4.708130 7.783117 5.770566 5.742265 2.505854 5.018092 7.067255 8.877071 8.793597 10.288548 0.000000 5.043468 6.316168 6.792313 4.727103 5.911500 5.260283 3.445343 5.589255 3.916118 2.174268 5.042817 6.349169 5.352265 6.603963 3.439170 1.095843 6.142782 2.180210 7.858041 5.584537 6.891968 4.629808 5.920868 5.013366 2.506363 4.753062 7.001695 5.342872 7.410985 4.347118 0.000000 6.183363 7.524748 9.267964 5.451276 7.337865 6.240810 3.936942 7.455772 3.441968 3.444230 7.095447 8.331306 7.664223 8.827616 2.180344 2.182803 8.517283 1.095819 10.320857 5.922042 8.250089 5.898690 6.585734 4.347099 4.350130 6.619310 8.813597 7.689816 9.634223 2.513203 2.513220 0.000000 7.495221 6.954050 2.133978 8.022509 6.640116 7.232532 8.260811 5.196096 9.597348 7.369874 5.129189 4.229224 4.097642 2.876598 10.100788 8.012470 2.778639 9.385265 1.107626 9.044107 7.220624 6.394793 7.972378 10.360097 6.343046 6.131693 4.760283 4.522682 2.380312 11.173545 7.592580 10.001918 0.000000 8.412049 8.211418 2.048421 9.152320 7.634865 8.570734 9.338923 6.121220 10.688946 8.356988 5.717698 5.367710 4.431993 3.961249 11.133087 8.915091 3.328845 10.323240 1.099848 10.177302 8.092047 7.786573 9.415324 11.494266 7.295374 6.605301 6.061717 4.487952 3.680320 12.216367 8.380546 10.877807 1.804681 0.000000 7.641103 7.112415 2.133919 8.433177 6.622635 7.720377 8.900277 5.193491 10.299516 8.147367 5.125762 4.224166 4.094060 2.873968 10.956942 8.960932 2.775871 10.353192 1.107543 9.373992 6.939832 7.078694 8.520191 10.975030 7.066131 6.131651 4.757714 4.519618 2.381235 12.048527 8.633966 11.057762 1.809426 1.804631 0.000000 C16H16O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,9,10,11,12,13,14,6,7,8,17,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:35OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s2s4;s4;s5;s7;s7;s8;s8;s11;s12;s9;s10;s3s13s14;s15s16;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6623730 0.2001157 0.1675212 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= 10731 NPrTT= 55062 LenC2= 9441 LenP2D= 30572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.94D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.611760315541 -843.691879525431 -0.080119209890 -843.828413517206 -0.136533991776 -843.836864481214 -0.008450964007 -843.842962433580 -0.006097952366 -843.843523982529 -0.000561548949 -843.843558044667 -0.000034062138 -843.843563641847 -0.000005597180 -843.843845066879 -0.000281425032 -843.843846156737 -0.000001089858 -843.843845855173 0.000000301563 -843.843846513226 -0.000000658053 -843.843846522813 -0.000000009587 -843.843846524162 -0.000000001349 -843.843846524318 -0.000000000156 -843.843846524336 -0.000000000018 -843.843846524336 0.000000000000 -843.843846524 17 8.396671398783e+02 -4.667410329840e+03 1.634032634939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922953. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.66D+02 8.30D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 8.23D+01 1.51D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.38D-01 6.56D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.33D-04 1.40D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.62D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.10D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.13D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.969 -11.311 180.095 11.411 6.589 115.950 380.188 -37.901 358.255 29.933 26.740 215.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2653.100S Sun Feb 4 16:55:40 2018 -18.79396 -18.77774 -18.76759 -9.99780 -9.96598 -9.96201 -9.95273 -9.95259 -9.91809 -9.90971 -9.90931 -9.90887 -9.90853 -9.90832 -9.90805 -9.90800 -9.90569 -9.90544 -9.90343 -0.98585 -0.96940 -0.89790 -0.78238 -0.77744 -0.72408 -0.69306 -0.67932 -0.67675 -0.66244 -0.63574 -0.58215 -0.57746 -0.55167 -0.54908 -0.52378 -0.52055 -0.48216 -0.46776 -0.46193 -0.44305 -0.43512 -0.42389 -0.41428 -0.41030 -0.40419 -0.39752 -0.38302 -0.37718 -0.37560 -0.37425 -0.36651 -0.35627 -0.34521 -0.33544 -0.33039 -0.31728 -0.31412 -0.30159 -0.29525 -0.28388 -0.27690 -0.27444 -0.23472 -0.22937 -0.22769 -0.22135 -0.20736 -0.19373 -0.04692 -0.04036 -0.03913 -0.03133 0.04239 0.04995 0.05677 0.08613 0.08920 0.09324 0.09782 0.10046 0.10647 0.11339 0.12848 0.13025 0.13730 0.14232 0.14968 0.15203 0.15635 0.16055 0.16556 0.16634 0.17106 0.17595 0.17969 0.18625 0.19900 0.20716 0.21091 0.21634 0.22928 0.23055 0.23162 0.24801 0.26215 0.27359 0.27418 0.28179 0.28750 0.29638 0.30014 0.30280 0.30661 0.31898 0.32066 0.32689 0.33412 0.33746 0.34767 0.35060 0.35608 0.36481 0.36744 0.37131 0.37387 0.38724 0.39331 0.40113 0.40159 0.40462 0.40805 0.41816 0.42290 0.42910 0.43813 0.44427 0.45229 0.45697 0.46240 0.46887 0.49080 0.49320 0.49544 0.50998 0.51853 0.53462 0.55673 0.58023 0.58974 0.62019 0.62197 0.62927 0.64491 0.65503 0.66781 0.66880 0.68511 0.70983 0.72844 0.73644 0.76408 0.78239 0.79336 0.79717 0.85464 0.86608 0.89547 0.90320 0.91092 0.92120 0.93030 0.94129 0.96062 0.98075 0.99011 0.99914 1.01737 1.02745 1.03682 1.04580 1.04744 1.05832 1.07390 1.08311 1.10345 1.11115 1.12304 1.14625 1.16229 1.18666 1.20698 1.22905 1.27070 1.29743 1.31604 1.35445 1.37875 1.40533 1.48825 1.49684 1.70067 1.77884 1.82286 22.28053 22.31679 22.50057 22.51036 22.52576 22.55405 22.56009 22.57869 22.58055 22.62314 22.64518 22.67139 22.69055 22.71764 22.78003 22.78585 41.51587 41.55417 41.56647 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 O O O C C C C 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 -0.286846 -0.248731 -0.266265 -0.226683 -0.138209 -0.366503 0.521403 0.348903 -0.458708 -0.371721 -0.356496 -0.379414 -0.352145 -0.345997 -0.219057 -0.235098 0.323849 -0.239628 -0.538254 0.226901 0.246805 0.230217 0.240705 0.231796 0.262182 0.271492 0.259140 0.252954 0.240574 0.227299 0.228237 0.229311 0.220588 0.245522 0.221876 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 O O O C C C C C C C C C C C C C C C C -0.286846 -0.248731 -0.266265 0.000218 0.108596 0.104419 0.521403 0.348903 -0.226912 -0.109539 -0.085004 -0.120274 -0.099192 -0.105423 0.008242 -0.006861 0.323849 -0.010317 0.149732 0.00000 -2.44108201e-01 3.07602891e-01 -9.71194293e-01 2.33968891e+02 -1.13114677e+01 1.80095489e+02 1.14113229e+01 6.58850596e+00 1.15949843e+02 -6.5391 -1.4144 -0.0007 0.0003 0.0005 12.0888 17.6855 29.9793 46.3771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2484 29.9518 46.3612 66.2049 96.3866 113.7177 139.7287 153.8757 219.1032 223.6361 245.6185 284.3506 292.9996 307.5138 343.7154 404.8428 414.2380 428.0903 477.9803 507.2279 524.1074 559.6724 571.0373 614.7842 627.0425 634.6364 691.3702 703.2534 705.3339 760.9611 767.1610 794.6267 809.3139 829.4601 854.4295 861.1587 865.8121 890.2356 908.7214 921.6548 955.2049 970.5532 976.9860 980.8921 988.2175 989.9835 997.2900 1005.9127 1026.4080 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