Gaussian 09 GINC-KIMIK2020 CBGUSER 000155148 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.16819999999984 0 1 AuxInfo=1/0/N:11,12,20,21,17,18,10,9,15,8,19,13,16,7,14,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OOOOO1CC3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s8s9;s6;s6;s3s8;s4s7;s13;s2s14s15;s15;s17;s2s5s18;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24790.inp" -scrdir="/scratch/" chk=000155148.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 000155148 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 16 16 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 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 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 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 R38 R39 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 17 17 18 18 20 20 20 21 21 21 6 7 16 19 13 20 14 21 19 9 11 12 8 14 10 13 10 22 23 24 25 26 27 28 29 15 16 16 17 18 30 19 31 32 33 34 35 36 37 1.4437 1.3662 1.4097 1.391 1.3674 1.4239 1.3621 1.4263 1.2261 1.5103 1.5334 1.5333 1.3985 1.3958 1.453 1.4036 1.3345 1.0874 1.0827 1.0964 1.0956 1.0967 1.0965 1.0967 1.0956 1.3975 1.3929 1.3907 1.4531 1.3353 1.0838 1.4747 1.0845 1.0936 1.0945 1.0944 1.0947 1.0933 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 6 16 13 14 1 1 1 9 9 11 1 1 8 7 7 10 6 6 10 8 8 9 6 6 6 24 24 25 6 6 6 27 27 28 3 3 8 4 4 7 13 13 16 2 2 14 15 15 18 17 17 19 2 2 5 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 19 20 21 9 11 12 11 12 12 8 14 14 10 13 13 10 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 8 15 15 7 16 16 16 17 17 14 15 15 18 30 30 19 31 31 5 18 18 32 33 34 33 34 34 35 36 37 36 37 37 119.2724 121.5689 116.8414 117.0376 115.9877 106.2813 106.3296 109.2625 109.2758 109.5327 123.6385 116.1603 120.2012 119.6913 119.8153 120.4934 123.1222 118.0819 118.7957 118.2861 121.2306 120.4809 110.8751 112.0444 110.8319 108.312 106.2683 108.2895 110.8722 110.8252 112.0531 106.2811 108.3073 108.2825 120.0229 119.7241 120.2529 120.6144 120.2672 119.1184 118.9152 122.2555 118.8293 117.6631 120.6399 121.697 120.2195 120.0437 119.7346 121.9375 120.6619 117.4003 122.0156 116.805 121.1794 108.1837 111.0781 110.9424 108.4486 108.4353 109.6682 110.6194 108.2334 110.6259 108.6261 110.0344 108.6357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 7 7 7 6 6 19 19 16 16 20 20 13 13 13 21 21 14 14 14 1 1 11 11 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 11 1 1 14 14 1 1 8 8 7 7 13 13 7 7 10 10 6 6 22 22 3 3 8 8 4 4 7 7 13 13 17 17 13 13 16 16 15 15 30 30 17 17 31 31 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 7 7 16 16 19 19 13 13 20 20 20 14 14 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 11 12 8 14 14 15 5 18 8 15 32 33 34 7 16 35 36 37 10 22 10 22 10 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 13 10 13 4 16 4 16 9 23 9 23 3 15 3 15 8 23 8 23 16 17 16 17 2 15 2 15 2 14 2 14 18 30 18 30 19 31 19 31 2 5 2 5 -0.4866 121.1622 -122.1888 0.3763 -179.6762 -179.9996 0.0187 179.9911 -0.0196 -89.9077 89.9993 178.9769 60.0578 -62.1999 90.0131 -90.0027 -61.1247 179.9779 61.0649 0.2917 -179.5145 -119.757 60.4368 120.4136 -59.3926 54.7721 175.9175 -62.9962 -179.381 -58.2356 62.8507 -59.7099 61.4355 -177.4782 -54.7401 63.0381 -175.8833 179.3739 -62.848 58.2306 59.711 177.4891 -61.4323 -0.0278 179.9617 -179.9732 0.0163 0.0202 -179.9641 179.9696 -0.0148 -0.1821 179.2573 179.8285 -0.7321 179.8977 -0.0088 -0.1129 179.9806 0.0385 -179.4052 179.8434 0.3997 -179.9069 0.0891 -0.0001 179.9958 0.0399 -179.9786 -179.9757 0.0058 179.9826 0.0016 -0.0135 -179.9945 -179.9848 0.5574 0.0112 -179.4466 -0.0132 -179.7837 179.4462 -0.3242 0.0173 -179.9933 179.7949 -0.2157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11195 LenP2D= 36122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.81D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00267 0.00312 0.00329 0.00525 0.01107 0.01284 0.01556 0.01651 0.01694 0.01800 0.01828 0.01889 0.02022 0.02032 0.02082 0.02114 0.02145 0.02218 0.02291 0.02344 0.02390 0.02609 0.04359 0.04668 0.05543 0.05600 0.05631 0.05671 0.06622 0.08616 0.09736 0.10141 0.10304 0.10675 0.12095 0.13578 0.15287 0.15375 0.15625 0.15816 0.15885 0.15979 0.16001 0.16011 0.16028 0.16047 0.16101 0.16184 0.16220 0.16367 0.16753 0.17328 0.18022 0.20216 0.22008 0.22565 0.23316 0.23611 0.24114 0.24450 0.24626 0.24988 0.25080 0.25361 0.27032 0.29138 0.29989 0.30506 0.31215 0.33153 0.34038 0.34070 0.34082 0.34134 0.34174 0.34211 0.34298 0.34303 0.34366 0.34430 0.34590 0.34854 0.35164 0.35328 0.35505 0.35626 0.35710 0.36790 0.37785 0.39178 0.41057 0.41392 0.42788 0.43545 0.44651 0.44902 0.47069 0.48276 0.49819 0.50954 0.54979 0.57008 0.62152 0.89451 RFO step: Lambda=-9.92886396D-09. 1 2 0.00021582 0.00000005 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.87314 2.62142 2.64167 2.77865 2.67899 2.79851 2.63404 2.80098 2.35305 2.87364 2.90403 2.92229 2.71184 2.68910 2.76773 2.66181 2.57298 2.07129 2.06713 2.08433 2.08778 2.08403 2.08618 2.08578 2.08870 2.69233 2.68556 2.70133 2.72412 2.60812 2.06893 2.75092 2.06462 2.07965 2.09191 2.09191 2.09101 2.07898 2.08084 2.07405 2.13636 1.99197 2.06477 1.93077 1.80805 1.86232 1.96326 1.93573 1.95707 2.11332 2.04091 2.12662 2.06006 2.07435 2.14759 2.12754 2.03478 2.11950 2.10697 2.05823 2.11785 1.91905 1.92201 1.93170 1.89661 1.89509 1.89873 1.91998 1.93070 1.92545 1.89965 1.89991 1.88744 2.08760 2.08108 2.11357 2.05075 2.17790 2.05047 2.06935 2.15272 2.06052 2.04858 2.10379 2.13053 2.12415 2.05793 2.10070 2.13185 2.13078 2.02049 2.02857 2.00886 2.24573 1.84289 1.93337 1.93849 1.92173 1.92091 1.90591 1.92526 1.82155 1.93815 1.91817 1.92498 1.93346 0.60637 2.71403 -1.50086 -0.42942 2.78416 -3.13355 -0.01711 -3.10939 0.03978 -1.67673 1.51080 -3.12020 1.08289 -1.03836 2.34112 -0.89997 -0.94935 -3.00889 1.19030 -0.42970 2.76742 -2.44231 0.75480 1.63327 -1.45280 0.97674 3.06616 -1.11692 3.06229 -1.13148 0.96863 -1.02481 1.06461 -3.11847 -1.00035 1.09894 -3.09662 -3.10440 -1.00511 1.08252 0.96777 3.06706 -1.12850 0.02118 -3.06952 3.08721 -0.00349 -0.12442 3.10927 3.08975 0.04026 0.16778 -2.99099 -3.02699 0.09743 -3.13594 -0.04116 0.05924 -3.12916 0.06444 -3.05939 -3.13535 0.02401 -3.14143 0.03799 0.04680 -3.05697 0.03961 -3.07641 3.08172 -0.03430 -3.12327 -0.00805 -0.01749 3.09774 3.13198 0.02092 0.02804 -3.08302 -0.00354 -3.13252 3.10679 -0.02220 -0.02932 3.12099 3.10041 -0.03247 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00020 0.00023 0.00023 -0.00016 -0.00017 -0.00007 -0.00006 0.00007 0.00001 0.00020 0.00020 -0.00035 -0.00036 -0.00036 -0.00026 -0.00033 0.00070 0.00073 0.00072 -0.00012 -0.00006 -0.00016 -0.00010 -0.00009 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00009 -0.00008 -0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00008 0.00008 0.00008 0.00003 0.00003 0.00004 0.00004 -0.00008 -0.00002 -0.00009 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00006 0.00000 -0.00003 -0.00006 -0.00003 -0.00007 0.00007 0.00005 0.00000 -0.00002 0.00003 0.00004 0.00007 0.00008 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00004 2.87303 2.62142 2.64165 2.77863 2.67897 2.79847 2.63404 2.80098 2.35306 2.87363 2.90404 2.92232 2.71187 2.68907 2.76775 2.66180 2.57298 2.07129 2.06713 2.08433 2.08778 2.08403 2.08619 2.08578 2.08869 2.69235 2.68559 2.70131 2.72412 2.60813 2.06893 2.75092 2.06463 2.07965 2.09191 2.09192 2.09102 2.07898 2.08084 2.07404 2.13637 1.99198 2.06480 1.93077 1.80808 1.86237 1.96327 1.93569 1.95704 2.11328 2.04094 2.12663 2.06005 2.07435 2.14760 2.12751 2.03479 2.11951 2.10696 2.05825 2.11784 1.91905 1.92202 1.93169 1.89662 1.89508 1.89874 1.91997 1.93070 1.92543 1.89966 1.89993 1.88746 2.08764 2.08104 2.11357 2.05074 2.17791 2.05046 2.06934 2.15272 2.06053 2.04857 2.10378 2.13054 2.12414 2.05794 2.10071 2.13185 2.13077 2.02050 2.02857 2.00886 2.24573 1.84290 1.93341 1.93847 1.92173 1.92090 1.90590 1.92528 1.82153 1.93812 1.91815 1.92499 1.93349 0.60657 2.71426 -1.50063 -0.42958 2.78399 -3.13361 -0.01717 -3.10932 0.03980 -1.67653 1.51100 -3.12055 1.08252 -1.03872 2.34086 -0.90030 -0.94865 -3.00816 1.19102 -0.42982 2.76736 -2.44247 0.75471 1.63318 -1.45283 0.97671 3.06614 -1.11693 3.06227 -1.13148 0.96864 -1.02490 1.06453 -3.11854 -1.00032 1.09898 -3.09658 -3.10437 -1.00507 1.08255 0.96784 3.06714 -1.12843 0.02121 -3.06950 3.08726 -0.00345 -0.12450 3.10925 3.08966 0.04023 0.16782 -2.99101 -3.02694 0.09742 -3.13595 -0.04117 0.05923 -3.12918 0.06444 -3.05932 -3.13541 0.02401 -3.14146 0.03792 0.04677 -3.05703 0.03968 -3.07635 3.08171 -0.03432 -3.12324 -0.00800 -0.01742 3.09782 3.13199 0.02091 0.02800 -3.08308 -0.00355 -3.13254 3.10680 -0.02219 -0.02929 3.12095 3.10044 -0.03250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001361 0.000216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.503389e-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 R38 R39 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 17 17 18 18 20 20 20 21 21 21 6 7 16 19 13 20 14 21 19 9 11 12 8 14 10 13 10 22 23 24 25 26 27 28 29 15 16 16 17 18 30 19 31 32 33 34 35 36 37 1.5204 1.3872 1.3979 1.4704 1.4177 1.4809 1.3939 1.4822 1.2452 1.5207 1.5367 1.5464 1.435 1.423 1.4646 1.4086 1.3616 1.0961 1.0939 1.103 1.1048 1.1028 1.104 1.1037 1.1053 1.4247 1.4211 1.4295 1.4415 1.3802 1.0948 1.4557 1.0926 1.1005 1.107 1.107 1.1065 1.1001 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 6 16 13 14 1 1 1 9 9 11 1 1 8 7 7 10 6 6 10 8 8 9 6 6 6 24 24 25 6 6 6 27 27 28 3 3 8 4 4 7 13 13 16 2 2 14 15 15 18 17 17 19 2 2 5 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 19 20 21 9 11 12 11 12 12 8 14 14 10 13 13 10 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 8 15 15 7 16 16 16 17 17 14 15 15 18 30 30 19 31 31 5 18 18 32 33 34 33 34 34 35 36 37 36 37 37 118.8341 122.4045 114.1312 118.3028 110.6251 103.5935 106.7031 112.4863 110.9094 112.1319 121.0842 116.9357 121.8466 118.0325 118.8514 123.0477 121.8988 116.5844 121.4382 120.7207 117.9279 121.3439 109.9535 110.1232 110.6782 108.6677 108.5808 108.7891 110.0066 110.6209 110.3204 108.8419 108.857 108.1425 119.6105 119.2371 121.0988 117.4992 124.7844 117.4835 118.565 123.3416 118.0593 117.375 120.5382 122.0705 121.7046 117.9107 120.3615 122.1462 122.0844 115.7657 116.2283 115.0994 128.6706 105.5897 110.7742 111.067 110.1071 110.0601 109.2008 110.3091 104.367 111.0478 109.9032 110.293 110.7791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 7 6 6 19 19 16 16 20 20 13 13 13 21 21 14 14 14 1 1 11 11 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 11 1 1 14 14 1 1 8 8 7 7 13 13 7 7 10 10 6 6 22 22 3 3 8 8 4 4 7 7 13 13 17 17 13 13 16 16 15 15 30 30 17 17 31 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 6 6 6 7 7 16 16 19 19 13 13 20 20 20 14 14 21 21 21 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 11 12 8 14 14 15 5 18 8 15 32 33 34 7 16 35 36 37 10 22 10 22 10 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 13 10 13 4 16 4 16 9 23 9 23 3 15 3 15 8 23 8 23 16 17 16 17 2 15 2 15 2 14 2 14 18 30 18 30 19 31 19 31 2 5 2 34.7425 155.5025 -85.9928 -24.6041 159.5206 -179.5389 -0.9805 -178.1549 2.2794 -96.0696 86.5623 -178.7744 62.0448 -59.4936 134.1363 -51.5646 -54.3939 -172.3967 68.1991 -24.6198 158.5616 -139.9343 43.2471 93.5795 -83.2391 55.9632 175.678 -63.9946 175.4561 -64.829 55.4984 -58.7174 60.9974 -178.6752 -57.3157 62.9649 -177.4232 -177.869 -57.5884 62.0235 55.4489 175.7295 -64.6585 1.2137 -175.8708 176.8844 -0.2001 -7.1287 178.1479 177.0298 2.3064 9.6131 -171.3709 -173.4335 5.5825 -179.6761 -2.3582 3.3942 -179.2879 3.6922 -175.2899 -179.6425 1.3754 -179.9908 2.1764 2.6814 -175.1513 2.2695 -176.2652 176.5694 -1.9653 -178.9503 -0.461 -1.0019 177.4874 179.4494 1.1988 1.6064 -176.6443 -0.2027 -179.4802 178.0057 -1.2718 -1.6797 178.8194 177.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:11,12,20,21,17,18,10,9,15,8,19,13,16,7,14,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OOOOO1CC3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s8s9;s6;s6;s3s8;s4s7;s13;s2s14s15;s15;s17;s2s5s18;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.741674 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6.551350 1.100501 8.200553 5.980507 3.510525 8.698559 8.326948 7.628509 8.385425 6.959602 7.912212 3.435337 5.825732 0.000000 5.260005 5.946990 2.140426 6.376368 7.513047 5.490937 4.386719 3.190949 4.380404 3.180070 6.423750 6.505208 2.739971 5.074906 3.734256 4.783801 4.265310 5.524101 6.326615 1.106990 7.052413 4.853255 2.634447 7.252877 6.961960 6.043009 7.352254 6.195000 7.000797 3.974751 6.179285 1.809457 0.000000 5.997941 5.134410 2.144082 6.366193 6.254809 6.558643 4.832126 3.802028 5.679792 4.373346 7.629837 7.418036 2.725403 5.043047 3.055663 4.271015 3.001855 4.124993 5.129983 1.106992 6.845255 6.340093 4.014035 8.312219 8.303637 7.310721 8.153347 6.925493 8.064440 2.578564 4.604736 1.808940 1.804687 0.000000 3.955784 3.324631 6.477663 2.135378 4.981108 5.454892 3.697369 4.825941 6.178789 5.942292 5.820446 6.222918 5.145909 2.736155 4.544836 3.328844 5.494370 5.498755 4.557889 6.810225 1.106515 7.172215 6.801617 5.558790 6.924890 5.593829 6.021831 6.245348 7.285169 6.477721 6.466350 7.906073 6.620264 6.477782 0.000000 4.318105 3.898234 7.554060 2.053417 5.406501 5.740391 4.338824 5.683947 6.791162 6.772439 6.044192 6.130735 6.146407 3.327491 5.510581 4.117236 6.469806 6.344192 5.192495 8.147050 1.100148 7.778548 7.751284 5.496472 7.100794 6.085826 5.632003 6.181560 7.195487 7.512109 7.298897 9.221134 8.020996 7.910569 1.806527 0.000000 4.735042 2.309789 6.665260 2.140513 3.615114 6.233257 4.196172 5.282416 6.980285 6.605747 6.882370 6.635008 5.323737 2.840731 4.356693 2.973530 5.034728 4.688696 3.448767 7.227587 1.101135 8.048898 7.447364 6.572383 7.955041 6.884073 6.359705 6.408723 7.739883 6.117478 5.579520 8.269639 7.305651 6.824810 1.811636 1.811728 0.000000 0.4775763 0.2338422 0.1680554 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= 234 234 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11120 LenP2D= 35729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.728726587886 -993.831722003038 -0.102995415153 -993.851455606616 -0.019733603578 -993.503775490014 0.347680116602 -994.074375695467 -0.570600205453 -994.093343317664 -0.018967622197 -994.098855658929 -0.005512341266 -994.099143968672 -0.000288309742 -994.099178875543 -0.000034906872 -994.099189340175 -0.000010464632 -994.099143507503 0.000045832673 -994.099142621429 0.000000886073 -994.099144074932 -0.000001453503 -994.099144173563 -0.000000098631 -994.099144283548 -0.000000109985 -994.099144288544 -0.000000004996 -994.099144288747 -0.000000000203 -994.099144288780 -0.000000000032 -994.099144288799 -0.000000000019 -994.099144289 19 9.909248437166e+02 -5.761613498645e+03 2.056976660520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42378723e+00 -1.86529829e+00 1.30328895e+00 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 8 8 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 0.010952571 0.010447322 0.001142973 -0.022839179 0.015570239 0.001491553 0.000504047 -0.021229480 -0.027275169 -0.002100435 0.020550914 -0.028309084 0.022132937 0.033279088 0.000551073 -0.041121250 -0.007048936 0.000157985 0.005829162 0.003171118 -0.002260310 0.001471116 -0.026852811 -0.001711746 -0.013992729 0.003561098 0.000342420 0.010783978 -0.002040952 0.000482975 0.000974553 0.004188043 0.009438698 0.000987650 0.004430570 -0.009521056 -0.009643531 0.021117664 0.004650192 0.005217978 0.003401301 0.006354384 0.020619268 -0.023066496 -0.001858613 0.015838286 0.011346053 -0.001838855 -0.030461863 -0.012847807 0.000144968 0.020042395 0.018728003 0.000369590 0.010309103 -0.043951172 -0.000740666 0.000455527 -0.011543077 0.016177256 -0.000130435 0.007970750 0.015843917 -0.008307604 0.003121832 -0.000148995 0.004692422 -0.006503154 -0.001226573 -0.001100485 0.005733559 -0.002897632 -0.004529906 -0.002902489 -0.001083212 0.002571645 -0.003955630 0.004093955 -0.000693629 0.005480873 0.002818204 0.002501970 -0.003528661 -0.003786894 -0.004590692 -0.003108685 0.001262757 -0.003820371 -0.007567601 -0.001170577 0.007155726 0.002989828 -0.000143774 0.000175883 -0.004667793 -0.003554895 -0.006334434 0.002389226 0.006820127 0.006411727 0.002740325 0.007004816 -0.006879442 -0.002178471 0.006266885 0.000076546 0.004151067 -0.003751585 0.006841496 -0.001375658 0.005864908 0.043951172 0.011848311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.125230635457 -994.125269221027 -0.000038585570 -994.125266472739 0.000002748288 -994.125269889365 -0.000003416627 -994.125269902478 -0.000000013112 -994.125269948707 -0.000000046230 -994.125269955031 -0.000000006324 -994.125269955271 -0.000000000239 -994.125269955293 -0.000000000022 -994.125269955281 0.000000000012 -994.125269955 10 9.894751660301e+02 -5.705068805437e+03 2.029887807305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 V V V V V V V V V V V -18.822002 -18.800004 -18.795008 -18.784009 -18.757300 -10.031094 -9.989836 -9.986539 -9.984216 -9.977856 -9.973823 -9.959761 -9.942687 -9.936698 -9.935399 -9.932708 -9.927988 -9.923161 -9.920323 -9.897905 -9.896707 -1.012303 -0.982374 -0.969779 -0.957782 -0.943650 -0.800039 -0.761679 -0.759250 -0.724560 -0.694361 -0.670860 -0.648511 -0.635771 -0.623798 -0.604465 -0.597299 -0.563981 -0.546544 -0.538746 -0.494596 -0.487427 -0.467489 -0.458157 -0.448261 -0.442291 -0.428292 -0.414960 -0.412006 -0.409290 -0.407732 -0.403992 -0.396253 -0.389344 -0.381376 -0.374237 -0.366992 -0.361700 -0.357134 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 1.13237 0.85927 0.94823 0.92046 0.95719 1.20758 1.25077 0.15700 0.37000 0.43457 1.13239 0.85926 0.95098 0.90305 0.98703 1.20672 1.22660 0.15868 0.37516 0.45998 1.13233 0.85942 0.94068 0.91627 1.36134 0.98393 1.08106 0.46117 0.20862 0.33397 1.13231 0.85941 0.94301 0.90360 1.25492 0.98372 1.19219 0.38788 0.20207 0.38989 1.13254 0.85912 0.97987 0.85321 1.14023 1.19644 1.03482 0.30138 0.32847 0.37348 1.17457 0.81385 0.75253 0.50254 0.72404 0.86426 0.89089 -0.01624 0.02812 0.03879 1.17438 0.81371 0.76459 0.39708 0.81283 0.91804 0.81324 0.03353 0.12191 0.19823 1.17424 0.81387 0.74417 0.45675 0.92117 0.89583 0.82931 -0.13713 -0.34339 0.23792 1.17440 0.81405 0.75095 0.52183 0.94630 0.88691 0.76410 0.12103 0.00319 0.24281 1.17436 0.81403 0.75179 0.52677 0.91081 0.94749 0.76412 0.01120 0.18752 0.24906 1.17424 0.81427 0.72729 0.70151 0.88633 0.92491 0.90601 0.15857 0.22161 0.19412 1.17425 0.81426 0.72771 0.69088 0.92740 0.92851 0.85509 0.22180 0.22220 0.12394 1.17437 0.81374 0.75800 0.38781 0.94955 0.76324 0.83060 0.23517 -0.01429 0.20282 1.17429 0.81391 0.75607 0.33815 0.92786 0.77603 0.87240 0.20575 -0.02351 0.22431 1.17421 0.81386 0.74310 0.45235 0.92022 0.89714 0.84172 -0.11977 -0.35890 0.23875 1.17437 0.81374 0.76232 0.39197 0.81893 0.89573 0.83405 0.01488 0.03516 0.20451 1.17442 0.81397 0.76007 0.52983 0.91494 0.96335 0.72154 -0.01600 0.18825 0.21616 1.17432 0.81416 0.74949 0.53236 0.95512 0.87585 0.80527 0.13636 0.02847 0.25536 1.17464 0.81389 0.80188 0.25442 0.76713 0.91221 0.76252 0.07980 0.13904 0.16986 1.17439 0.81428 0.74735 0.69426 0.95751 0.89636 0.76810 0.19774 0.17257 0.10381 1.17438 0.81431 0.74959 0.69342 0.90918 0.88064 0.83554 0.16398 0.16294 0.13174 0.51335 0.25074 0.51315 0.22351 0.50810 0.24961 0.50864 0.28714 0.50878 0.25366 0.50778 0.25057 0.50922 0.25102 0.50805 0.27745 0.51210 0.21508 0.50885 0.23965 0.51304 0.24692 0.51267 0.25850 0.51292 0.25729 0.51271 0.27606 0.51401 0.25196 0.50875 0.21744 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 37 O O 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 -0.237439 -0.259858 -0.278787 -0.249008 -0.199568 0.226648 -0.047534 0.407272 -0.225565 -0.337153 -0.708868 -0.686051 -0.101010 -0.065247 0.397329 0.054330 -0.266538 -0.326754 0.124616 -0.526365 -0.515712 0.235915 0.263341 0.242285 0.204215 0.237555 0.241648 0.239758 0.214500 0.272827 0.251500 0.240039 0.228825 0.229782 0.211227 0.234034 0.273809 0.00000 -1.81761990e+00 -1.78053450e+00 8.48234505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6199 -4.5257 2.1560 6.8172 -122.6733 -115.8068 -120.8477 -12.6774 2.8103 -1.7691 -2.8974 3.9691 -1.0718 -12.6774 2.8103 -1.7691 -107.4568 -27.2710 -36.6291 13.9361 -76.7678 -20.9997 23.5708 8.2799 25.3959 8.6613 -5502.6440 -2241.8995 -448.7378 -367.1943 56.5801 -85.1049 -64.1156 55.6674 -37.9521 -1392.4155 -989.6212 -477.5199 0.5446 34.8254 -11.4533 0 -994.12527 5.884E-9 7.417E-6 -2.1541275,2.9509626,-0.7968351,-9.4253076,2.0893724,-1.3153187 C01 [X(C16H16O5)] -1.8176199 -1.7805345 0.8482345 @ -0.000029054 -0.000019696 -0.000003847 -0.000000744 -0.000008631 -0.000005520 0.000024504 0.000001390 0.000006094 -0.000006242 0.000003546 -0.000000192 -0.000000948 0.000005078 0.000002497 0.000035376 0.000020688 0.000011666 0.000007854 0.000015488 0.000002162 0.000009054 -0.000008848 0.000001046 -0.000003807 -0.000006868 0.000001476 -0.000000803 0.000005657 0.000002041 -0.000006160 -0.000003461 0.000000131 -0.000006630 -0.000001784 -0.000008579 -0.000020303 -0.000005072 0.000000147 -0.000003747 -0.000002495 -0.000000106 0.000007878 0.000006530 -0.000005514 0.000006946 -0.000007589 -0.000001575 -0.000004529 -0.000001273 0.000001175 0.000001992 0.000006919 0.000000488 0.000001718 -0.000003090 -0.000006365 -0.000010437 0.000005029 -0.000013369 0.000002380 0.000007982 0.000006742 0.000001086 -0.000002622 -0.000001772 -0.000000668 -0.000001936 -0.000002155 -0.000000262 -0.000002239 0.000002404 -0.000000589 -0.000002340 0.000002040 -0.000000302 -0.000002188 0.000001577 -0.000000664 -0.000000739 0.000001742 0.000000212 -0.000000800 0.000001734 0.000000080 -0.000001934 0.000003330 0.000000706 0.000000967 -0.000000759 0.000000619 0.000002396 -0.000001275 0.000000887 -0.000000770 -0.000001268 0.000003297 0.000000514 0.000002260 0.000004944 0.000000527 -0.000002210 -0.000002801 -0.000000819 0.000002178 -0.000005815 -0.000001088 0.000001106 -0.000005029 0.000003571 0.000000472 272.16819999999984 AuxInfo=1/0/N:11,12,20,21,17,18,10,9,15,8,19,13,16,7,14,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OOOOO1CC3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s8s9;s6;s6;s3s8;s4s7;s13;s2s14s15;s15;s17;s2s5s18;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000155148 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:11,12,20,21,17,18,10,9,15,8,19,13,16,7,14,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OOOOO1CC3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s8s9;s6;s6;s3s8;s4s7;s13;s2s14s15;s15;s17;s2s5s18;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9148.inp" -scrdir="/scratch/" chk=000155148-Freq.chk nprocshared=12 mem=21GB #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 000155148 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 16 16 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 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 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 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| 0.000128 0.000029 0.049877 0.010643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.081802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.5805837839 242 568 242 76 76 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 37 37 37 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 0 272.16819999999984 AuxInfo=1/0/N:11,12,20,21,17,18,10,9,15,8,19,13,16,7,14,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OOOOO1CC3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s8s9;s6;s6;s3s8;s4s7;s13;s2s14s15;s15;s17;s2s5s18;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803650 0.000000 4.898885 4.906676 0.000000 2.699377 2.861122 5.673739 0.000000 7.110768 2.308874 6.438559 4.972185 0.000000 1.520397 6.136095 5.188221 4.152460 8.436690 0.000000 1.387195 3.696629 3.747754 2.408222 5.989253 2.504045 0.000000 2.457486 4.233981 2.442771 3.741506 6.365257 2.914649 1.435046 0.000000 2.500570 6.456396 4.262521 5.042411 8.693417 1.520663 2.843572 2.456911 0.000000 2.841634 5.696623 2.908662 4.891208 7.822068 2.520799 2.485968 1.464619 1.361560 0.000000 2.402391 7.197241 6.495174 4.877447 9.501563 1.536744 3.676533 4.229468 2.541954 3.723107 0.000000 2.460588 6.462899 5.744616 4.506920 8.685980 1.546409 3.218113 3.646208 2.526323 3.380383 2.558039 0.000000 3.724434 3.739804 1.417659 4.256429 5.574438 4.314493 2.448303 1.408567 3.752992 2.525716 5.631365 4.900019 0.000000 2.395341 2.408469 4.283336 1.393874 4.715734 3.767586 1.423007 2.497859 4.265978 3.809784 4.790072 4.262937 2.865692 0.000000 4.223583 2.455254 2.452060 3.794474 4.151911 5.162764 2.837623 2.467184 4.922477 3.827908 6.438158 5.639124 1.424722 2.494059 0.000000 3.683044 1.397910 3.749187 2.494526 3.598309 4.917075 2.431280 2.836797 5.099726 4.299693 6.061815 5.350636 2.453748 1.421136 1.429481 0.000000 5.662331 2.818761 2.910009 4.954500 3.659517 6.576080 4.276489 3.803973 6.238085 5.047599 7.871989 6.975866 2.523001 3.784343 1.441542 2.461720 0.000000 6.447703 2.469241 4.289994 5.158238 2.436151 7.528852 5.103575 4.930269 7.382490 6.272982 8.773219 7.862034 3.780542 4.260908 2.464561 2.840822 1.380159 0.000000 6.157137 1.470400 5.200257 4.329871 1.245183 7.416772 4.943730 5.184407 7.558942 6.629973 8.549371 7.715362 4.336546 3.785357 2.912319 2.513816 2.482339 1.455722 0.000000 5.643235 5.576927 1.480909 6.441410 6.942522 5.965118 4.571570 3.327096 4.918178 3.595362 7.069681 6.788569 2.432993 5.074395 3.250139 4.510010 3.483114 4.770780 5.750886 0.000000 3.910723 2.926818 6.575716 1.482214 4.609742 5.413186 3.629504 4.868183 6.268969 6.061886 5.914047 5.913216 5.185154 2.469610 4.480246 3.102342 5.417005 5.329364 4.253455 7.127297 0.000000 3.473899 7.543860 4.946566 6.094236 9.768579 2.237322 3.936495 3.464816 1.096078 2.147560 2.775562 3.046890 4.665942 5.358566 5.919145 6.178828 7.181996 8.377657 8.620182 5.478986 7.302961 0.000000 3.927121 6.318732 2.569312 5.863453 8.303925 3.524062 3.462535 2.200548 2.144736 1.093879 4.618395 4.298042 2.755400 4.684044 4.173135 4.934194 5.182636 6.504565 7.075339 3.058505 6.977424 2.502358 0.000000 2.588196 7.198234 7.205453 4.607601 9.466906 2.176009 3.972965 4.823523 3.489564 4.577341 1.102982 2.795216 6.194886 4.837711 6.809111 6.210541 8.249090 9.015478 8.617357 7.843678 5.557729 3.830856 5.552005 0.000000 3.389585 8.187508 7.056218 5.914457 10.495865 2.179543 4.588868 4.943445 2.837716 4.170400 1.104806 2.816792 6.345190 5.781582 7.275110 7.010273 8.689376 9.660199 9.513104 7.635632 6.997322 2.652175 4.920476 1.793670 0.000000 2.669424 7.248157 6.458753 5.044711 9.525656 2.185107 3.813545 4.291019 2.772241 3.780132 1.102819 3.516476 5.632514 4.894498 6.445704 6.110090 7.860032 8.769174 8.570149 6.808577 5.892909 2.975397 4.589478 1.791079 1.794900 0.000000 2.672069 6.512482 6.567350 4.258356 8.697367 2.185922 3.591247 4.352730 3.481986 4.320280 2.773593 1.103960 5.574129 4.361760 6.101729 5.564918 7.442013 8.177857 7.839179 7.621551 5.601260 4.023273 5.302958 2.555383 3.122958 3.786753 0.000000 2.728949 5.913394 5.108016 4.370337 8.051583 2.193602 2.996599 3.244282 2.766161 3.196926 3.513842 1.103748 4.303030 3.937769 4.988040 4.813033 6.233461 7.119212 7.058711 6.305777 5.843531 3.427816 4.044898 3.786716 3.839578 4.354874 1.795558 0.000000 3.437223 7.515909 6.305072 5.609956 9.724398 2.190931 4.206181 4.408423 2.797555 3.821445 2.851975 1.105290 5.649353 5.331297 6.526075 6.367836 7.826948 8.785610 8.727611 7.325443 7.006318 2.917451 4.568120 3.209387 2.663915 3.856339 1.796982 1.788763 0.000000 6.287850 3.912552 2.558224 5.917713 4.576082 7.019717 4.913055 4.145281 6.459689 5.171920 8.353303 7.419715 2.746238 4.665023 2.180422 3.444147 1.094832 2.151980 3.474589 3.006003 6.455189 7.303709 5.077236 8.843005 9.086353 8.326940 8.007175 6.639559 8.168828 0.000000 7.531014 3.447328 4.967034 6.215221 2.708900 8.580740 6.178180 5.919962 8.368149 7.208112 9.843805 8.884540 4.686781 5.352000 3.466897 3.932668 2.168040 1.092551 2.166913 5.327810 6.305452 9.334552 7.340746 10.103208 10.715237 9.830222 9.217366 8.100086 9.781877 2.514031 0.000000 6.580249 6.511994 2.068858 7.476465 7.724705 6.745291 5.542458 4.215346 5.565108 4.266622 7.863444 7.485157 3.330401 6.095430 4.149447 5.486870 4.158808 5.425145 6.551350 1.100501 8.200553 5.980507 3.510525 8.698559 8.326948 7.628509 8.385425 6.959602 7.912211 3.435338 5.825733 0.000000 5.260004 5.946989 2.140427 6.376368 7.513047 5.490936 4.386719 3.190948 4.380404 3.180070 6.423749 6.505208 2.739971 5.074905 3.734256 4.783801 4.265310 5.524102 6.326615 1.106990 7.052412 4.853255 2.634447 7.252877 6.961960 6.043008 7.352254 6.195000 7.000796 3.974751 6.179285 1.809457 0.000000 5.997942 5.134411 2.144082 6.366193 6.254809 6.558643 4.832127 3.802028 5.679793 4.373347 7.629837 7.418036 2.725404 5.043047 3.055663 4.271015 3.001855 4.124993 5.129983 1.106993 6.845255 6.340094 4.014036 8.312219 8.303637 7.310721 8.153347 6.925494 8.064441 2.578564 4.604735 1.808940 1.804687 0.000000 3.955784 3.324631 6.477663 2.135377 4.981108 5.454891 3.697368 4.825940 6.178789 5.942291 5.820445 6.222917 5.145908 2.736155 4.544835 3.328844 5.494370 5.498754 4.557889 6.810224 1.106515 7.172214 6.801617 5.558789 6.924889 5.593828 6.021831 6.245348 7.285168 6.477721 6.466349 7.906073 6.620264 6.477782 0.000000 4.318106 3.898234 7.554060 2.053417 5.406501 5.740390 4.338824 5.683947 6.791162 6.772439 6.044192 6.130734 6.146407 3.327492 5.510582 4.117236 6.469807 6.344193 5.192495 8.147051 1.100149 7.778548 7.751284 5.496471 7.100793 6.085826 5.632003 6.181560 7.195487 7.512109 7.298897 9.221134 8.020996 7.910570 1.806527 0.000000 4.735042 2.309789 6.665259 2.140513 3.615114 6.233256 4.196171 5.282416 6.980285 6.605747 6.882370 6.635008 5.323737 2.840731 4.356693 2.973530 5.034727 4.688696 3.448767 7.227587 1.101135 8.048898 7.447364 6.572382 7.955040 6.884073 6.359705 6.408723 7.739883 6.117477 5.579519 8.269639 7.305650 6.824809 1.811636 1.811729 0.000000 C16H16O5 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 0 272.16819999999984 AuxInfo=1/0/N:11,12,20,21,17,18,10,9,15,8,19,13,16,7,14,6,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:37OOOOO1CC3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s8s9;s6;s6;s3s8;s4s7;s13;s2s14s15;s15;s17;s2s5s18;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4775763 0.2338422 0.1680554 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= 12561 NPrTT= 64750 LenC2= 11120 LenP2D= 35729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.01D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.779531583602 -993.863099823566 -0.083568239965 -993.848029289386 0.015070534181 -993.618710407036 0.229318882349 -994.108092047330 -0.489381640294 -994.118263322003 -0.010171274673 -994.124982083235 -0.006718761232 -994.125322523817 -0.000340440581 -994.125391104427 -0.000068580611 -994.125403065722 -0.000011961294 -994.125214855736 0.000188209985 -994.125213246049 0.000001609687 -994.125215626390 -0.000002380340 -994.125215632738 -0.000000006348 -994.125215770544 -0.000000137807 -994.125215781958 -0.000000011413 -994.125215782648 -0.000000000690 -994.125215782714 -0.000000000066 -994.125215782723 -0.000000000009 -994.125215783 19 9.894754806588e+02 -5.705069681849e+03 2.029888401624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439656310. IVT= 199072 IEndB= 199072 NGot= 2818572288 MDV= 2386090311 LenX= 2386090311 LenY= 2386031306 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468232. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.37D+03 2.40D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.79D+02 2.64D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.60D+00 1.13D-01. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.59D-04 2.04D-03. 82 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.66D-07 3.27D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.35D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.80D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.476 -4.414 210.211 5.663 1.210 106.736 747.321 -28.045 416.329 24.270 8.777 168.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2904S 2017-08-31T23:34:52.000+02:00 -18.82200 -18.80000 -18.79500 -18.78401 -18.75730 -10.03109 -9.98983 -9.98654 -9.98421 -9.97784 -9.97382 -9.95976 -9.94268 -9.93669 -9.93540 -9.93269 -9.92798 -9.92314 -9.92031 -9.89790 -9.89671 -1.01230 -0.98237 -0.96977 -0.95778 -0.94365 -0.80003 -0.76167 -0.75925 -0.72456 -0.69436 -0.67086 -0.64851 -0.63577 -0.62380 -0.60446 -0.59730 -0.56398 -0.54654 -0.53874 -0.49459 -0.48742 -0.46748 -0.45815 -0.44826 -0.44229 -0.42829 -0.41496 -0.41200 -0.40929 -0.40773 -0.40399 -0.39625 -0.38934 -0.38137 -0.37423 -0.36699 -0.36170 -0.35713 -0.35330 -0.34609 -0.33098 -0.32717 -0.32411 -0.31563 -0.31524 -0.29863 -0.29504 -0.28663 -0.26817 -0.24795 -0.24173 -0.23502 -0.23017 -0.19663 -0.18991 -0.10095 -0.07688 -0.03242 -0.01047 0.01395 0.03121 0.04501 0.05148 0.06694 0.08012 0.08941 0.10125 0.10745 0.10956 0.11997 0.12061 0.12388 0.12753 0.13493 0.14084 0.14981 0.15143 0.15363 0.15803 0.16204 0.16919 0.17539 0.17722 0.18191 0.18580 0.18659 0.19309 0.19780 0.20525 0.21380 0.21575 0.22306 0.22986 0.23163 0.24932 0.25371 0.25976 0.26173 0.27094 0.27458 0.28341 0.29264 0.29592 0.30168 0.30349 0.31589 0.32271 0.32688 0.33241 0.33473 0.34219 0.35138 0.35417 0.36348 0.36591 0.37805 0.38110 0.38458 0.38941 0.39511 0.40246 0.40399 0.41630 0.42470 0.43846 0.44166 0.44716 0.45344 0.45922 0.46609 0.47922 0.49464 0.50635 0.51107 0.53166 0.53976 0.54886 0.56801 0.58281 0.59170 0.60412 0.61970 0.63409 0.65182 0.66111 0.68105 0.69364 0.73306 0.75400 0.77345 0.78531 0.79523 0.81404 0.82289 0.83903 0.84681 0.85775 0.87515 0.89461 0.89507 0.90316 0.91794 0.92816 0.95272 0.95888 0.96595 0.97634 0.98436 0.99027 1.02127 1.02376 1.05731 1.06438 1.07704 1.07860 1.09470 1.10238 1.11091 1.11373 1.12041 1.12952 1.13811 1.15245 1.15599 1.17282 1.19651 1.21302 1.22424 1.24138 1.24780 1.26406 1.29588 1.30874 1.39615 1.42489 1.65845 1.71336 1.74515 1.77689 1.82092 22.25156 22.43035 22.47304 22.50780 22.50902 22.52707 22.53001 22.58026 22.59204 22.62730 22.63089 22.66991 22.71320 22.73342 22.74017 22.80927 41.50608 41.54202 41.55304 41.56831 41.57959 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 37 O O 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 -0.237449 -0.259863 -0.278829 -0.249001 -0.199591 0.226692 -0.047680 0.407497 -0.225617 -0.337077 -0.708875 -0.686035 -0.100921 -0.065236 0.397350 0.054148 -0.266509 -0.326766 0.124669 -0.526369 -0.515694 0.235906 0.263292 0.242280 0.204204 0.237545 0.241643 0.239760 0.214501 0.272827 0.251503 0.240050 0.228811 0.229779 0.211227 0.234025 0.273804 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.237449 -0.259863 -0.278829 -0.249001 -0.199591 0.226692 -0.047680 0.407497 0.010289 -0.073785 -0.024845 0.009869 -0.100921 -0.065236 0.397350 0.054148 0.006318 -0.075262 0.124669 0.172271 0.203361 0.00000 -1.89013932e+00 1.68337300e+00 -8.87434204e-01 3.37476040e+02 -4.41373371e+00 2.10210509e+02 5.66306359e+00 1.20998242e+00 1.06736496e+02 -4.7178 -2.9780 0.0009 0.0010 0.0012 6.4008 35.5263 52.0345 55.7051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4845 52.0293 55.6993 69.7268 81.1446 93.4261 117.1781 148.5731 155.4948 157.8916 171.4814 187.6879 192.6674 229.4948 248.6270 255.9211 271.3893 276.2521 306.4916 309.5609 351.6382 364.9617 384.6650 408.1736 417.9452 445.7018 464.9470 472.6673 541.9689 545.7685 565.8010 601.4682 618.8114 640.4684 667.2680 683.0082 691.3859 714.6134 755.4260 765.1113 820.8155 825.6395 862.5972 869.7730 901.6554 905.2256 919.4058 944.7206 953.4259 972.4630 992.7161 996.9968 1022.5948 1053.7247 1091.3660 1109.2972 1110.0379 1115.1977 1127.5616 1148.5575 1156.9052 1176.2388 1195.1937 1218.7766 1235.4034 1269.8225 1310.6445 1362.3752 1373.7091 1381.4972 1393.9043 1397.8810 1416.9608 1431.0708 1438.0457 1449.3326 1450.7592 1456.9545 1458.2192 1459.3023 1468.3615 1475.0591 1480.2474 1481.8112 1549.9790 1581.9537 1603.5178 1648.6730 1689.0822 2961.9362 2983.2527 2986.7753 2996.5155 3051.4970 3086.6208 3095.5042 3096.7982 3098.2151 3108.1752 3120.9476 3132.1053 3134.7253 3151.7634 3165.7414 3188.2926 3.8610 3.2883 2.6436 3.2243 3.1103 4.6625 4.2055 3.5091 3.2782 1.0883 1.7299 1.1168 4.2396 1.1253 3.3054 4.0805 3.8683 4.2144 5.5293 4.6746 3.3968 4.9730 3.8962 4.3865 4.4588 6.7105 5.3924 4.6932 7.3843 4.4930 5.0374 7.6368 7.1304 4.5714 6.0652 3.8677 7.9465 7.7925 1.9498 8.4808 2.4805 2.3829 4.7324 4.4812 6.4979 4.5978 1.6588 1.9048 6.6377 1.3057 1.3198 1.3154 5.2103 4.1746 2.3980 1.2520 1.2334 3.5869 2.1363 1.4003 1.5541 1.8198 1.6226 2.3977 2.2228 3.6007 2.5776 1.7993 1.2378 3.2391 1.3551 5.6791 3.0851 1.5868 1.7001 1.0898 1.8113 1.0732 1.0593 1.0518 1.0915 1.0781 1.0555 1.0580 9.6574 9.4446 7.7123 7.7983 11.0746 1.0312 1.0338 1.0347 1.0355 1.1044 1.0995 1.0986 1.1007 1.1003 1.1009 1.1013 1.0869 1.1052 1.0893 1.0980 1.0959 0.0029 0.0052 0.0048 0.0092 0.0121 0.0240 0.0340 0.0456 0.0467 0.0160 0.0300 0.0232 0.0927 0.0349 0.1204 0.1575 0.1679 0.1895 0.3060 0.2639 0.2475 0.3903 0.3397 0.4306 0.4589 0.7854 0.6868 0.6178 1.2779 0.7885 0.9501 1.6278 1.6087 1.1048 1.5911 1.0631 2.2380 2.3446 0.6556 2.9251 0.9846 0.9571 2.0747 1.9973 3.1124 2.2198 0.8261 1.0016 3.5550 0.7275 0.7663 0.7704 3.2101 2.7310 1.6829 0.9077 0.8954 2.6283 1.6003 1.0884 1.2256 1.4834 1.3656 2.0984 1.9988 3.4208 2.6087 1.9677 1.3762 3.6423 1.5513 6.5384 3.6495 1.9147 2.0714 1.3487 2.2461 1.3422 1.3271 1.3197 1.3865 1.3820 1.3626 1.3687 13.6697 13.9259 11.6838 12.4888 18.6158 5.3300 5.4207 5.4385 5.4784 6.0590 6.1717 6.2020 6.2191 6.2225 6.2662 6.3200 6.2822 6.3988 6.3756 6.4833 6.5636 1.4454 0.5051 7.8274 1.7429 0.5156 4.2812 4.1300 1.5500 4.3551 0.0576 1.9306 0.1916 2.4113 0.4067 2.1813 2.1461 2.4774 1.2477 1.7736 5.0846 3.1762 9.7414 2.0782 3.0819 5.4839 2.2171 4.1450 11.2953 1.3000 7.0268 3.3970 2.9098 5.0068 4.3776 28.9190 9.4598 15.6236 2.2117 48.6771 19.7323 3.8348 41.4453 14.2380 5.1911 25.4314 10.4626 1.6640 12.7014 136.8646 2.6535 1.5386 1.3442 172.3434 21.0643 9.9610 10.5830 5.8997 232.7714 122.0107 11.6293 13.6677 19.0438 101.3136 23.9017 30.7167 20.3457 43.4079 20.5122 28.7175 225.7766 24.2741 5.1126 27.5251 9.8515 23.1088 9.3569 52.5347 10.7745 15.9790 4.6537 11.6524 2.1183 15.0357 19.4382 73.5866 155.6046 276.7963 47.3443 612.8551 55.9958 72.3205 14.2162 24.7186 33.0570 12.1476 30.4197 21.1641 21.9324 24.0972 27.1179 2.6920 12.7201 4.2945 16.4653 2.1646 8 8 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 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