Gaussian 09 GINC-KIMIK2030 CBGUSER 000179834 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.2083031999998 0 1 AuxInfo=1/0/N:12,13,23,22,19,18,15,14,16,21,17,20,2,11,10,9,3,7,8,4,5,6,1/CRV:9.3,10.3,11.3,12.3,17.1,19.1,20.1,22.1/rA:43SFO1O1OO1OO1NNNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10;s11s12;s3s9s13;s4s9s14;s1s14;s9;s5s6s15;s7s8s19;s1;s2s22;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s10;s10;s11;s11;s22;s22;s23;s23;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13151.inp" -scrdir="/scratch/" chk=000179834.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 000179834 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 32 19 16 16 16 16 16 16 14 14 14 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 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 2 2 2 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 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 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 R40 R41 R42 1 1 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 19 22 22 22 23 23 18 22 23 16 17 20 42 20 21 43 21 16 17 19 14 34 35 15 36 37 13 15 24 25 16 26 27 17 18 28 20 29 30 31 21 32 33 23 38 39 40 41 1.8125 1.8158 1.3737 1.2102 1.2194 1.3661 0.9964 1.2107 1.3811 0.9957 1.2017 1.4596 1.4224 1.4821 1.4865 1.0169 1.0174 1.474 1.0173 1.0161 1.5302 1.5405 1.1137 1.113 1.501 1.1173 1.1194 1.5432 1.5324 1.1344 1.5382 1.1298 1.1088 1.1096 1.5194 1.1267 1.1196 1.5169 1.1125 1.1073 1.1139 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 18 20 21 16 16 17 14 14 34 15 15 36 13 13 13 15 15 24 12 12 12 16 16 26 10 10 10 17 17 18 11 11 11 12 12 20 3 3 9 4 4 9 1 1 1 14 14 30 9 9 9 21 21 32 5 5 6 7 7 8 1 1 1 23 23 38 2 2 2 22 22 40 1 5 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 42 43 17 19 19 34 35 35 36 37 37 15 24 25 24 25 25 16 26 27 26 27 27 17 18 28 18 28 28 12 20 29 20 29 29 9 13 13 9 14 14 14 30 31 30 31 31 21 32 33 32 33 33 6 15 15 8 19 19 23 38 39 38 39 39 22 40 41 40 41 41 104.6918 113.5186 112.9473 123.9212 115.1394 120.8492 110.72 111.5318 107.7086 112.052 111.76 107.9225 113.7881 110.3522 109.542 109.2134 108.4294 105.1395 111.1709 111.6873 110.7855 110.1214 109.4609 103.3376 105.9671 113.8552 108.2152 109.5014 109.8836 109.3345 111.4959 112.3978 107.9235 108.5967 108.3253 107.9631 117.1625 125.6636 117.1683 118.9501 121.5874 119.4625 110.6836 105.8271 110.9937 111.0265 111.6217 106.4594 109.7399 109.6017 111.3174 108.3751 111.474 106.2223 120.6039 110.1243 129.2681 120.1975 108.9347 130.8524 107.4795 111.2926 108.9454 111.9091 111.1016 106.1163 108.7607 106.7603 106.5668 111.9464 112.9768 109.4957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 22 18 18 18 42 42 43 43 17 17 19 19 16 16 19 19 16 16 16 17 17 17 34 34 34 35 35 35 36 36 36 37 37 37 15 15 15 24 24 24 25 25 25 13 13 13 24 24 24 25 25 25 12 12 26 26 27 27 10 10 18 18 28 28 10 10 10 17 17 17 28 28 28 11 11 12 12 29 29 9 9 32 32 33 33 1 1 1 38 38 38 39 39 39 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 18 18 22 22 22 20 20 21 21 16 16 16 16 17 17 17 17 19 19 19 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 14 30 31 23 38 39 6 15 8 19 3 13 3 13 4 14 4 14 21 32 33 21 32 33 17 18 28 17 18 28 12 20 29 12 20 29 16 26 27 16 26 27 16 26 27 11 20 29 11 20 29 11 20 29 3 9 3 9 3 9 4 9 4 9 4 9 1 30 31 1 30 31 1 30 31 5 6 5 6 5 6 7 8 7 8 7 8 2 40 41 2 40 41 2 40 41 -86.5878 153.0371 37.9357 124.0459 1.1859 -115.4789 -3.0576 177.5841 -3.533 177.7451 164.7776 -16.0339 -11.7849 167.4036 -4.2833 175.8374 172.0917 -7.7876 -94.7488 24.153 141.366 88.5736 -152.5245 -35.3116 -168.1548 71.4352 -50.3425 71.9209 -48.4892 -170.2668 -59.079 63.1306 -177.93 179.6433 -58.1471 60.7923 157.9437 34.5057 -80.108 34.7752 -88.6628 156.7234 -80.5182 156.0438 41.4301 62.4216 -61.9524 -178.9673 -173.7905 61.8355 -55.1794 -59.7328 175.8932 58.8783 8.3256 -170.7857 132.6543 -46.4571 -114.3895 66.4992 -101.6833 78.1927 21.5181 -158.6059 141.6228 -38.5012 -159.4094 -42.1869 76.4256 82.1864 -160.5912 -41.9787 -38.2535 78.969 -162.4185 143.4477 -35.8389 -92.715 87.9985 24.5315 -154.7551 -102.9675 78.4929 137.3779 -41.1616 20.8261 -157.7134 -50.9626 -168.6862 67.143 71.5168 -46.2068 -170.3776 -170.065 72.2114 -51.9594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14639 LenP2D= 45250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.98D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00224 0.00285 0.00331 0.00407 0.00458 0.00474 0.00520 0.00705 0.00743 0.00790 0.01083 0.01425 0.01832 0.02144 0.02247 0.02569 0.02920 0.03023 0.03463 0.03564 0.03894 0.03980 0.04152 0.04248 0.04408 0.04594 0.04794 0.04910 0.05202 0.05309 0.05353 0.05439 0.05553 0.05595 0.05743 0.06030 0.06208 0.06351 0.06513 0.07183 0.08217 0.08994 0.09569 0.09954 0.11461 0.11829 0.12207 0.12959 0.13300 0.13937 0.15352 0.15730 0.15826 0.15981 0.15990 0.16008 0.16037 0.16064 0.16352 0.17406 0.18497 0.19097 0.20441 0.21162 0.22005 0.22166 0.22851 0.23720 0.24125 0.24453 0.24751 0.24929 0.25050 0.25294 0.25541 0.25693 0.26942 0.27839 0.28287 0.28577 0.28952 0.29201 0.29891 0.30111 0.30433 0.30637 0.30757 0.31156 0.31600 0.31773 0.31921 0.32086 0.32166 0.32281 0.32315 0.32371 0.32685 0.32737 0.32869 0.32901 0.33499 0.33913 0.34394 0.34942 0.37473 0.40418 0.43872 0.44217 0.44765 0.44819 0.44953 0.46201 0.48334 0.48433 0.49053 0.51564 0.58472 0.86741 0.97179 0.99577 1.01681 1.18335 RFO step: Lambda=-3.82357554D-08. 1 2 0.00060221 0.00000035 0.00000029 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 R40 R41 R42 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 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.58170 3.58872 2.77969 2.38138 2.38765 2.64223 1.88236 2.36897 2.65146 1.88061 2.35476 2.73884 2.67195 2.79264 2.81534 1.93854 1.93966 2.77069 1.93844 1.93613 2.91128 2.94740 2.08641 2.08505 2.86558 2.08912 2.08793 2.93754 2.92441 2.08920 2.91661 2.08745 2.08764 2.08438 2.87418 2.08223 2.09492 2.87632 2.08156 2.08759 2.08995 2.08725 1.79980 1.91971 1.90451 2.17668 2.00081 2.10569 1.98433 1.98170 1.95088 1.98048 1.98927 1.94087 1.95531 1.92891 1.92090 1.90788 1.87447 1.87382 1.94954 1.95266 1.93526 1.88274 1.89829 1.84106 1.87196 1.96144 1.89136 1.94202 1.89421 1.90109 1.95188 1.97622 1.89869 1.89891 1.86788 1.86518 2.05454 2.14737 2.08039 2.13966 2.09734 2.04573 2.03427 1.79744 1.89330 1.89511 1.93381 1.90228 1.97958 1.89676 1.88900 1.87891 1.92637 1.89129 2.13056 1.94605 2.20635 2.14275 1.90363 2.23637 1.97139 1.87951 1.85916 1.93865 1.90553 1.90715 1.92004 1.84860 1.85112 1.93836 1.96086 1.93943 -1.49982 2.71095 0.69654 2.01245 -0.13471 -2.17894 -0.05396 3.06643 0.02349 3.13577 3.08255 -0.10300 -0.05721 3.04043 -0.28259 2.89150 2.85706 -0.25203 -1.43744 0.65152 2.70197 1.70590 -2.48832 -0.43787 -2.96914 1.17434 -0.92735 1.05763 -1.08208 3.09943 -1.22697 0.92590 2.99680 2.81068 -1.31963 0.75127 2.97320 0.86051 -1.18956 0.84097 -1.27172 2.96140 -1.22575 2.94474 0.89467 0.96455 -1.23141 3.04228 3.10873 0.91277 -1.09672 -1.14674 2.94049 0.93099 0.12820 -2.96698 2.28104 -0.81413 -2.01347 1.17454 -1.82838 1.28154 0.32332 -2.84994 2.41487 -0.75839 -2.73620 -0.71754 1.37107 1.44732 -2.81720 -0.72859 -0.64015 1.37852 -2.81606 2.75934 -0.40458 -1.34209 1.77718 0.66915 -2.49476 2.95062 -0.22232 0.85150 -2.32143 -1.20955 1.90070 -1.14744 3.09484 0.91046 0.96650 -1.07440 3.02441 3.07080 1.02989 -1.15448 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00006 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00003 0.00003 -0.00003 0.00005 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00005 -0.00001 0.00011 0.00007 0.00010 0.00032 0.00042 0.00037 0.00004 -0.00009 -0.00001 0.00029 -0.00066 -0.00053 -0.00081 -0.00068 0.00014 0.00037 0.00030 0.00053 0.00003 -0.00018 -0.00004 -0.00012 -0.00033 -0.00018 0.00047 0.00054 0.00058 0.00040 0.00047 0.00051 -0.00067 -0.00073 -0.00072 -0.00056 -0.00062 -0.00061 0.00045 0.00033 0.00038 0.00045 0.00033 0.00038 0.00046 0.00034 0.00038 0.00037 0.00044 0.00041 0.00040 0.00047 0.00044 0.00040 0.00047 0.00044 0.00034 0.00020 0.00042 0.00029 0.00049 0.00035 0.00007 -0.00015 0.00003 -0.00019 0.00006 -0.00016 -0.00043 -0.00043 -0.00038 -0.00035 -0.00035 -0.00031 -0.00047 -0.00048 -0.00043 0.00044 0.00031 0.00041 0.00028 0.00044 0.00031 0.00140 0.00172 0.00169 0.00201 0.00150 0.00182 0.00010 0.00009 0.00008 0.00000 0.00000 -0.00002 0.00006 0.00006 0.00005 3.58177 3.58879 2.77968 2.38135 2.38765 2.64219 1.88236 2.36896 2.65156 1.88063 2.35468 2.73886 2.67195 2.79270 2.81530 1.93853 1.93966 2.77070 1.93846 1.93614 2.91128 2.94746 2.08643 2.08504 2.86557 2.08910 2.08795 2.93755 2.92442 2.08919 2.91660 2.08745 2.08764 2.08438 2.87416 2.08227 2.09490 2.87632 2.08157 2.08757 2.08996 2.08725 1.79980 1.91973 1.90443 2.17671 2.00075 2.10572 1.98435 1.98174 1.95090 1.98044 1.98924 1.94084 1.95526 1.92896 1.92088 1.90788 1.87451 1.87380 1.94956 1.95267 1.93513 1.88281 1.89829 1.84108 1.87192 1.96145 1.89134 1.94199 1.89435 1.90106 1.95190 1.97617 1.89870 1.89889 1.86791 1.86521 2.05450 2.14738 2.08042 2.13966 2.09726 2.04580 2.03420 1.79743 1.89328 1.89517 1.93385 1.90227 1.97947 1.89660 1.88911 1.87888 1.92642 1.89144 2.13057 1.94607 2.20632 2.14276 1.90370 2.23630 1.97133 1.87949 1.85919 1.93863 1.90557 1.90720 1.92000 1.84863 1.85110 1.93834 1.96091 1.93942 -1.49971 2.71103 0.69664 2.01277 -0.13429 -2.17858 -0.05392 3.06635 0.02348 3.13606 3.08189 -0.10352 -0.05802 3.03975 -0.28245 2.89186 2.85736 -0.25151 -1.43741 0.65133 2.70193 1.70579 -2.48865 -0.43806 -2.96868 1.17487 -0.92676 1.05802 -1.08161 3.09994 -1.22764 0.92517 2.99608 2.81012 -1.32025 0.75066 2.97366 0.86084 -1.18918 0.84143 -1.27139 2.96177 -1.22530 2.94508 0.89505 0.96492 -1.23097 3.04269 3.10913 0.91324 -1.09628 -1.14634 2.94096 0.93143 0.12854 -2.96678 2.28147 -0.81385 -2.01298 1.17489 -1.82831 1.28139 0.32336 -2.85012 2.41494 -0.75854 -2.73663 -0.71797 1.37069 1.44697 -2.81755 -0.72890 -0.64062 1.37804 -2.81649 2.75978 -0.40427 -1.34168 1.77746 0.66960 -2.49445 2.95202 -0.22060 0.85319 -2.31942 -1.20806 1.90252 -1.14734 3.09494 0.91055 0.96650 -1.07440 3.02439 3.07086 1.02996 -1.15443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.004264 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429349e-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 R40 R41 R42 1 1 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 19 22 22 22 23 23 18 22 23 16 17 20 42 20 21 43 21 16 17 19 14 34 35 15 36 37 13 15 24 25 16 26 27 17 18 28 20 29 30 31 21 32 33 23 38 39 40 41 1.8954 1.8991 1.471 1.2602 1.2635 1.3982 0.9961 1.2536 1.4031 0.9952 1.2461 1.4493 1.4139 1.4778 1.4898 1.0258 1.0264 1.4662 1.0258 1.0246 1.5406 1.5597 1.1041 1.1034 1.5164 1.1055 1.1049 1.5545 1.5475 1.1056 1.5434 1.1046 1.1047 1.103 1.521 1.1019 1.1086 1.5221 1.1015 1.1047 1.106 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 18 20 21 16 16 17 14 14 34 15 15 36 13 13 13 15 15 24 12 12 12 16 16 26 10 10 10 17 17 18 11 11 11 12 12 20 3 3 9 4 4 9 1 1 1 14 14 30 9 9 9 21 21 32 5 5 6 7 7 8 1 1 1 23 23 38 2 2 2 22 22 40 1 5 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 42 43 17 19 19 34 35 35 36 37 37 15 24 25 24 25 25 16 26 27 26 27 27 17 18 28 18 28 28 12 20 29 20 29 29 9 13 13 9 14 14 14 30 31 30 31 31 21 32 33 32 33 33 6 15 15 8 19 19 23 38 39 38 39 39 22 40 41 40 41 41 103.1207 109.9913 109.1204 124.7147 114.6382 120.6471 113.6939 113.5433 111.7774 113.4733 113.9769 111.2038 112.0313 110.5182 110.0593 109.3135 107.3991 107.3619 111.7003 111.8789 110.8824 107.873 108.764 105.4848 107.2554 112.3822 108.3671 111.2697 108.5305 108.9243 111.8343 113.2291 108.7871 108.7998 107.0218 106.8668 117.7166 123.035 119.1974 122.5932 120.1688 117.2117 116.5551 102.9856 108.478 108.5819 110.799 108.9928 113.4216 108.6764 108.2319 107.6534 110.3731 108.3632 122.0719 111.5006 126.4148 122.7706 109.0702 128.1343 112.9526 107.6881 106.5221 111.0767 109.1787 109.2717 110.01 105.917 106.0613 111.0599 112.3488 111.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 22 22 22 18 18 18 42 42 43 43 17 17 19 19 16 16 19 19 16 16 16 17 17 17 34 34 34 35 35 35 36 36 36 37 37 37 15 15 15 24 24 24 25 25 25 13 13 13 24 24 24 25 25 25 12 12 26 26 27 27 10 10 18 18 28 28 10 10 10 17 17 17 28 28 28 11 11 12 12 29 29 9 9 32 32 33 33 1 1 1 38 38 38 39 39 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 18 18 18 22 22 22 20 20 21 21 16 16 16 16 17 17 17 17 19 19 19 19 19 19 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 14 30 31 23 38 39 6 15 8 19 3 13 3 13 4 14 4 14 21 32 33 21 32 33 17 18 28 17 18 28 12 20 29 12 20 29 16 26 27 16 26 27 16 26 27 11 20 29 11 20 29 11 20 29 3 9 3 9 3 9 4 9 4 9 4 9 1 30 31 1 30 31 1 30 31 5 6 5 6 5 6 7 8 7 8 7 8 2 40 41 2 40 41 2 40 -85.9335 155.3262 39.909 115.3046 -7.7184 -124.8442 -3.0917 175.6937 1.3461 179.6662 176.6169 -5.9013 -3.2779 174.2038 -16.1913 165.6706 163.6976 -14.4405 -82.3595 37.3292 154.8113 97.741 -142.5704 -25.0882 -170.1194 67.2844 -53.133 60.5976 -61.9985 177.584 -70.3003 53.0502 171.7042 161.0401 -75.6094 43.0445 170.352 49.3036 -68.1567 48.1842 -72.8642 169.6755 -70.2304 168.7212 51.2609 55.2646 -70.5547 174.3098 178.1173 52.298 -62.8375 -65.7033 168.4774 53.3419 7.3454 -169.9953 130.6942 -46.6464 -115.3633 67.296 -104.7587 73.4269 18.5251 -163.2893 138.3621 -43.4523 -156.7728 -41.112 78.5565 82.9255 -161.4137 -41.7452 -36.6777 78.9831 -161.3484 158.0983 -23.1806 -76.8963 101.8247 38.3396 -142.9393 169.0579 -12.7379 48.7874 -133.0084 -69.3023 108.902 -65.7434 177.3215 52.1658 55.3767 -61.5585 173.2858 175.9438 59.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 333.2083031999998 AuxInfo=1/0/N:12,13,23,22,19,18,15,14,16,21,17,20,2,11,10,9,3,7,8,4,5,6,1/CRV:9.3,10.3,11.3,12.3,17.1,19.1,20.1,22.1/rA:43SFO1O1OO1OO1NNNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10;s11s12;s3s9s13;s4s9s14;s1s14;s9;s5s6s15;s7s8s19;s1;s2s22;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s10;s10;s11;s11;s22;s22;s23;s23;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850318 0.000000 6.543554 4.658870 0.000000 3.581244 3.465245 4.002832 0.000000 7.460042 5.014733 5.162911 6.068557 0.000000 5.610699 3.696005 5.178540 4.497079 2.239637 0.000000 4.285348 3.531809 4.735661 4.746715 7.677998 6.885307 0.000000 5.444146 3.391924 3.571087 5.106713 6.108228 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H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74099 1.22743 0.97671 1.00894 1.06540 0.83677 1.79200 1.80264 1.80321 0.21200 0.21042 0.21019 0.61822 0.75261 0.76163 0.38043 0.68478 0.68610 1.13091 0.86145 1.01553 0.92364 1.36865 1.19902 1.37908 0.47037 0.37450 0.48395 1.13244 0.85921 0.97322 0.84332 1.32392 1.05694 1.03109 0.42515 0.23172 0.30947 1.13240 0.85925 0.96440 0.86088 1.19871 1.14315 1.08470 0.28901 0.37931 0.33108 1.13231 0.85942 0.95229 0.86895 1.23965 1.20405 1.02389 0.47479 0.42484 0.21707 1.13242 0.85925 0.96958 0.82962 1.05132 1.08802 1.28302 0.31607 0.25003 0.45043 1.13232 0.85943 0.95031 0.87333 1.12517 1.15730 1.18322 0.34967 0.39483 0.41208 1.13246 0.85919 0.97807 0.82045 1.18232 1.12890 1.09749 0.36625 0.38116 0.22478 1.15930 0.83086 0.82707 0.74818 0.95284 1.05665 1.04660 0.09207 0.23557 0.27283 1.15938 0.83102 0.84029 0.78632 0.95325 1.13525 0.97486 0.19433 0.48142 0.21210 1.15936 0.83103 0.84083 0.79372 0.98374 1.11626 0.96962 0.18549 0.39996 0.26585 1.17425 0.81416 0.72059 0.64949 0.85046 0.88015 0.94110 0.03026 0.12123 0.22357 1.17418 0.81409 0.71942 0.67479 0.85815 0.91572 0.93271 0.06664 0.17437 0.19318 1.17436 0.81391 0.72607 0.61624 0.84542 0.82666 0.92285 0.11140 -0.00389 0.19072 1.17436 0.81410 0.72982 0.61918 0.92981 0.86061 0.80178 0.19673 0.06557 0.03712 1.17457 0.81392 0.79777 0.23913 0.87036 0.84514 0.76352 0.04454 0.07603 0.12089 1.17455 0.81391 0.79766 0.23405 0.92271 0.77693 0.77923 0.02339 0.07168 0.11354 1.17429 0.81410 0.71171 0.83406 0.94556 0.83947 0.88606 0.30351 0.12016 0.19547 1.17421 0.81421 0.72571 0.71443 0.89730 0.91280 0.85967 0.15145 0.15412 0.08672 1.17465 0.81379 0.81462 0.24888 0.75339 0.87670 0.81955 0.13557 0.11963 0.10309 1.17461 0.81395 0.81353 0.19567 0.77459 0.77775 0.90640 0.08633 0.13548 0.10044 1.17424 0.81420 0.71713 0.78117 0.81651 0.96357 0.91091 0.11075 0.30798 0.12853 1.17440 0.81416 0.76068 0.56344 0.94594 0.73714 0.89322 0.17767 0.05391 0.08565 0.50516 0.25327 0.50744 0.24299 0.50107 0.21876 0.49585 0.22500 0.49232 0.16578 0.50298 0.23150 0.50667 0.22233 0.50212 0.21377 0.49071 0.22849 0.49435 0.20637 0.50698 0.20822 0.50619 0.22003 0.50647 0.20496 0.50955 0.22256 0.49818 0.19443 0.50808 0.22718 0.50730 0.23258 0.51670 0.28380 0.47046 0.15308 0.46910 0.14888 -1.3756 2.7743 1.5850 3.4787 -122.0183 -149.1894 -139.7391 12.2329 -8.4695 -7.4561 14.9640 -12.2072 -2.7568 12.2329 -8.4695 -7.4561 49.5757 -50.7861 11.7064 56.5396 -8.4923 -7.9367 9.6817 10.9351 -5.8489 1.1546 -5262.2683 -2698.9441 -1617.1300 292.0117 151.0673 224.4318 -227.0372 116.2238 -269.0262 -1454.0791 -1046.8891 -707.3026 -68.3437 111.2922 101.2912 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 0 0 0 0 0 0 333.2083031999998 AuxInfo=1/0/N:12,13,23,22,19,18,15,14,16,21,17,20,2,11,10,9,3,7,8,4,5,6,1/CRV:9.3,10.3,11.3,12.3,17.1,19.1,20.1,22.1/rA:43SFO1O1OO1OO1NNNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10;s11s12;s3s9s13;s4s9s14;s1s14;s9;s5s6s15;s7s8s19;s1;s2s22;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s10;s10;s11;s11;s22;s22;s23;s23;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260860 0.000000 6.764396 4.423695 0.000000 3.733196 3.149411 4.175533 0.000000 7.472019 4.354208 5.218974 6.072464 0.000000 5.966016 3.425649 5.577525 4.694929 2.321192 0.000000 6.591226 5.548167 4.022045 5.877218 8.076208 8.306106 0.000000 4.885421 3.382467 3.628043 4.656893 6.277738 6.335975 2.326823 0.000000 4.727013 3.319524 2.321100 2.349529 5.979130 5.475947 3.703627 2.913529 0.000000 4.223630 5.079816 5.258677 3.306577 8.755688 7.737481 4.623911 4.481563 3.093558 0.000000 7.494427 5.172848 5.080731 4.703322 3.701199 2.923554 8.727813 7.341428 5.460470 7.838960 0.000000 7.029380 4.199154 2.802683 4.275968 3.089879 3.404919 6.555523 5.359102 3.875254 6.806117 2.506668 0.000000 5.703800 3.252615 2.443561 2.760700 3.954496 3.491798 5.771074 4.517670 2.558173 5.328784 2.979059 1.540582 0.000000 2.934244 3.663170 4.843280 2.446817 7.578930 6.482594 4.575391 3.687069 2.534909 1.489816 6.999460 6.009708 4.517101 0.000000 7.401864 4.607523 4.348617 4.892553 2.432889 2.500148 7.962398 6.511448 5.102821 7.835032 1.466185 1.559697 2.570743 6.902158 0.000000 5.692759 3.492465 1.260172 2.939833 4.937254 4.786624 4.345731 3.479954 1.449330 4.499696 4.442772 2.529909 1.516400 3.901953 3.912584 0.000000 3.622455 3.042316 3.640509 1.263492 6.358002 5.331527 4.662087 3.599754 1.413933 2.451509 5.522409 4.517775 3.001349 1.554481 5.433649 2.536499 0.000000 1.895356 3.895664 6.125981 2.802258 7.997728 6.528534 5.995855 4.823738 3.842587 2.523932 7.322882 6.786670 5.287193 1.547533 7.394165 5.046418 2.560582 0.000000 5.386367 4.306957 2.662186 3.668489 7.016914 6.788790 2.382532 2.491316 1.477799 3.003714 6.820631 4.971823 3.868260 2.899430 6.340449 2.463785 2.512638 4.424100 0.000000 6.755564 3.858343 4.947175 5.030883 1.398210 1.253605 8.024919 6.226080 5.363060 7.980514 2.513329 2.523148 3.118968 6.826949 1.543404 4.389558 5.532153 7.135610 6.596365 0.000000 5.424757 4.175001 3.210429 4.606510 6.930979 6.969862 1.403094 1.246085 2.506800 3.920439 7.510064 5.460478 4.550817 3.523372 6.785234 3.226771 3.426709 4.914565 1.520950 6.771848 0.000000 1.899071 2.452077 6.364566 3.228371 6.032420 4.246192 7.255808 5.288012 4.676165 5.150528 5.944524 5.885415 4.730474 3.752838 5.933905 5.205427 3.635733 2.972037 5.747017 5.183673 5.915614 0.000000 2.859662 1.470951 5.814209 3.716300 4.789540 3.333977 6.879932 4.685759 4.571058 5.809743 5.524175 5.161483 4.275058 4.334184 5.176551 4.799173 3.940812 4.015795 5.618357 4.182486 5.523462 1.522085 0.000000 7.221644 4.161970 2.644731 4.870246 2.737687 3.685921 6.145206 4.920224 4.050823 7.109914 3.445922 1.104083 2.187410 6.262612 2.188774 2.702413 4.880175 7.129245 4.930358 2.688047 5.128270 6.184787 5.247344 0.000000 7.876036 5.194801 2.854439 4.797990 3.965556 4.381976 6.848970 5.990476 4.266480 7.142666 2.776793 1.103361 2.181020 6.547019 2.163157 2.867132 5.024457 7.425647 5.239296 3.457702 5.889850 6.804162 6.192498 1.778606 0.000000 4.840601 2.269589 3.184000 2.465397 3.649940 2.780836 5.909566 4.280825 2.729006 5.248225 3.188219 2.205651 1.105516 4.180572 2.765498 2.133222 2.801024 4.719598 4.101161 2.746874 4.573147 3.724984 3.181151 2.640076 3.105739 0.000000 5.859637 3.903345 3.115254 2.440019 4.720638 3.884803 6.401808 5.313798 2.885085 5.213938 2.738421 2.192631 1.104882 4.559508 2.897094 2.144321 3.015902 5.209753 4.259080 3.667441 5.208247 4.857436 4.715380 3.102280 2.479944 1.759304 0.000000 2.950492 3.481861 4.821167 3.234074 7.518011 6.654392 3.859055 2.848693 2.698328 2.116556 7.468723 6.204038 4.817469 1.105556 7.162706 4.040801 2.175090 2.174133 2.704666 6.950374 2.839189 3.974051 4.275921 6.263054 6.810196 4.421877 5.094794 0.000000 8.461027 5.558457 4.875111 5.959501 2.509922 3.261803 8.592785 7.241211 5.982556 8.818032 2.100739 2.159067 3.494756 7.924772 1.104632 4.682778 6.445272 8.475452 7.118898 2.142813 7.503218 6.987366 6.142363 2.500194 2.406993 3.800608 3.838309 8.140616 0.000000 2.398711 4.886557 6.989637 3.821855 9.070743 7.609201 6.347412 5.422339 4.676911 2.627923 8.402977 7.846423 6.336965 2.169068 8.492569 5.979206 3.484127 1.104731 5.005327 8.233215 5.438932 3.850559 4.947794 8.166917 8.451465 5.807835 6.237367 2.621212 9.571463 0.000000 2.476730 4.203892 6.305774 2.439991 7.977373 6.305897 6.755101 5.587614 4.087985 2.946157 6.838361 6.647068 5.144654 2.196299 7.119550 5.139328 2.682957 1.103009 4.908161 6.963804 5.621799 2.950922 4.182711 7.148880 7.232381 4.617530 4.856330 3.078965 8.217024 1.797275 0.000000 6.455217 5.133265 2.303424 4.339741 7.251569 7.251856 2.525600 3.217978 2.107336 3.777319 6.926968 4.940926 4.060380 3.900578 6.423049 2.562550 3.331007 5.426356 1.101868 6.887653 2.131632 6.693926 6.498779 4.879031 4.989293 4.550991 4.419593 3.795468 7.083256 6.000035 5.809560 0.000000 5.241168 4.858204 3.685229 3.788405 7.959743 7.505675 2.731129 3.140612 2.106645 2.119007 7.514313 5.881363 4.641790 2.476513 7.187991 3.354674 2.597576 4.009983 1.108582 7.438046 2.171684 5.887500 6.019240 5.946028 6.124685 4.807300 4.842229 2.398953 8.025161 4.390676 4.533882 1.792405 0.000000 4.441214 5.729240 6.093886 4.245745 9.592356 8.580895 4.803780 4.852502 3.975608 1.025832 8.832604 7.760500 6.293724 2.121363 8.796642 5.410180 3.379099 2.845798 3.638620 8.866429 4.306694 5.674535 6.384228 8.001990 8.118687 6.158233 6.225058 2.421776 9.781319 2.548738 3.436180 4.411836 2.640715 0.000000 4.660676 5.558573 5.564760 3.220503 9.032366 7.873882 5.462184 5.336974 3.469208 1.026425 7.683084 6.905092 5.415622 2.120081 7.862695 4.744869 2.700296 2.804331 3.614338 8.134689 4.743346 5.393531 6.195380 7.354080 7.152147 5.415992 5.090161 3.002254 8.852473 2.915955 2.841288 4.228085 2.794212 1.699166 0.000000 6.655518 4.643164 5.101669 3.908708 4.080380 2.729400 8.488401 7.031156 5.031641 7.142578 1.025780 2.844186 2.761838 6.272728 2.097633 4.245191 4.859179 6.461035 6.466037 2.731357 7.210666 5.100149 4.871489 3.814623 3.269843 2.760605 2.337867 6.817238 2.983541 7.529948 5.912953 6.701830 7.053386 8.121653 6.951297 0.000000 8.206339 5.948634 6.067424 5.584492 4.003831 3.229743 9.729909 8.287170 6.472470 8.781162 1.024558 3.405978 3.992716 7.918244 2.102452 5.462113 6.473013 8.132400 7.841434 2.904196 8.505157 6.546443 6.127046 4.247932 3.610963 4.115841 3.736064 8.401639 2.355628 9.207740 7.591698 7.948820 8.527607 9.769760 8.591354 1.691801 0.000000 2.467986 2.686322 5.923373 2.362849 5.971340 4.075326 7.227335 5.438371 4.210377 4.738701 5.249492 5.365100 4.119473 3.464066 5.433686 4.694735 3.072193 2.786811 5.426513 4.939878 5.870138 1.101512 2.176221 5.835916 6.184992 3.229931 4.038617 3.958210 6.524572 3.777280 2.427980 6.292339 5.546750 5.398901 4.805369 4.334147 5.884287 0.000000 2.453586 3.402969 7.409655 4.142102 6.541178 4.585911 8.328937 6.329684 5.761073 6.058723 6.429321 6.693827 5.632664 4.720491 6.531340 6.241561 4.677423 3.708216 6.845352 5.675897 7.000161 1.104707 2.154504 7.028048 7.624674 4.610575 5.688044 4.968870 7.556328 4.429593 3.556731 7.791741 6.949677 6.520646 6.231384 5.560725 6.893922 1.799151 0.000000 3.847722 2.068604 6.003307 4.071839 4.079103 2.382516 7.614950 5.425583 5.067106 6.610076 4.831718 4.815359 4.172586 5.175780 4.521416 5.008232 4.525659 4.879365 6.250105 3.391187 6.239025 2.179379 1.105956 4.964955 5.867603 3.081158 4.581016 5.221522 5.440753 5.860379 4.856321 7.024514 6.747356 7.271453 6.894074 4.236791 5.310376 2.544270 2.500863 0.000000 3.017735 2.069461 6.467741 4.683322 5.223621 4.054755 7.051238 4.779173 5.272679 6.363267 6.487856 5.977078 5.184531 4.874850 6.006579 5.561418 4.723496 4.515386 6.129026 4.866904 5.775942 2.194364 1.104524 5.900866 7.036959 4.110995 5.728385 4.601063 6.897916 5.305761 4.866697 7.051004 6.518922 6.808823 6.866548 5.898306 7.055791 3.106883 2.565764 1.823037 0.000000 7.247014 4.220362 5.809143 6.368433 0.996103 2.408309 8.263101 6.300282 6.342042 8.970011 4.457107 3.920624 4.554208 7.697207 3.305995 5.462588 6.617927 8.001015 7.343321 1.974720 7.103717 5.820376 4.464524 3.514545 4.870372 4.042402 5.350130 7.551944 3.475797 9.044353 8.048274 7.690914 8.253802 9.745801 9.312558 4.689898 4.715620 5.936032 6.242163 3.744931 4.717850 0.000000 6.863387 5.785780 4.661665 6.560304 8.240984 8.606738 0.995177 2.406059 4.452355 5.378150 9.279288 7.055048 6.364876 5.191677 8.407702 5.016581 5.357314 6.506577 3.257110 8.330605 1.968196 7.572374 7.075443 6.521678 7.423915 6.406439 7.092697 4.333299 8.999713 6.828556 7.344340 3.461715 3.626046 5.470823 6.276950 9.064838 10.258780 7.676213 8.612661 7.831144 7.098339 8.335640 0.000000 0.2751843 0.1772104 0.1376571 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= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14493 LenP2D= 44487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.24D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1580.70640621122 -1580.44763912620 0.258767085013 -1581.08425006352 -0.636610937317 -1581.12292210923 -0.038672045714 -1581.25618883639 -0.133266727152 -1581.27021753005 -0.014028693663 -1581.27300353950 -0.002786009451 -1581.27321878401 -0.000215244510 -1581.27323262672 -0.000013842705 -1581.27322876074 0.000003865974 -1581.27322642986 0.000002330880 -1581.27322977982 -0.000003349954 -1581.27322979712 -0.000000017301 -1581.27322983588 -0.000000038768 -1581.27322983904 -0.000000003160 -1581.27322983937 -0.000000000329 -1581.27322983938 -0.000000000005 -1581.27322983943 -0.000000000051 -1581.27322984 18 1.576205442224e+03 -8.490428067632e+03 2.949086296655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41184150e-01 1.09150782e+00 6.23568617e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 8 8 8 8 8 8 7 7 7 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 1 1 1 1 -0.027543877 0.029131774 -0.006112583 -0.021333452 -0.058430267 -0.025555805 0.017460899 -0.056713254 -0.035926626 0.038230345 0.029464666 0.047088170 0.014254792 -0.010328535 -0.027099706 -0.038866366 0.051582393 0.024742136 -0.028331555 0.012705320 0.007876197 0.044689352 -0.002856048 -0.055930467 -0.011407703 -0.001942179 0.002598949 -0.000937956 0.000855716 -0.003493457 -0.001866859 -0.003592570 -0.004000748 0.004690505 -0.015914750 -0.007492827 0.009160039 0.011442238 0.011278413 -0.008519285 -0.008697250 -0.011531144 0.013615728 -0.003670751 0.002398921 -0.024561813 0.049056238 0.034693488 -0.029239754 -0.026132000 -0.043623003 -0.004392102 -0.010893645 0.018347454 -0.005018002 -0.020399127 0.004034830 0.033078883 -0.042109209 -0.009945580 -0.030047112 -0.005320510 0.040015955 0.026500996 0.008753811 0.011136085 0.036113988 0.041466002 0.007380549 0.000358482 0.003461343 0.003979825 0.000566834 0.005108117 -0.002095129 -0.001081620 -0.008330347 0.000091476 -0.000692201 -0.001720395 -0.009790584 0.007636699 -0.001853433 0.018043246 -0.014095018 0.006821644 0.003784632 0.000690867 -0.002535393 -0.003617287 -0.000498044 -0.000762546 -0.003699666 0.001073234 0.015506835 0.003263793 0.010337554 0.008001711 -0.003708775 -0.011244283 -0.002080792 -0.004372247 0.007252938 -0.003660414 0.010024739 -0.009777219 0.000716202 0.005621403 0.011282162 0.004572597 0.001511705 -0.006059763 0.001910672 -0.005988840 0.000456963 -0.000551331 -0.003454422 -0.004726852 0.005960472 0.002928970 0.000136947 0.003867698 0.003542581 -0.001633649 0.000203898 0.003578453 0.004286281 -0.002094600 -0.000523077 0.058430267 0.019507196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1581.31583564887 -1581.31595186419 -0.000116215317 -1581.31595092024 0.000000943949 -1581.31603055040 -0.000079630158 -1581.31602378209 0.000006768303 -1581.31603158107 -0.000007798978 -1581.31603171888 -0.000000137808 -1581.31603173434 -0.000000015457 -1581.31603173614 -0.000000001806 -1581.31603173625 -0.000000000108 -1581.31603173622 0.000000000034 -1581.31603174 11 1.574915051815e+03 -8.376040009118e+03 2.893005447259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -88.073903 -24.235947 -18.815425 -18.813195 -18.773735 -18.770760 -18.763528 -18.755785 -14.061552 -14.011403 -13.980760 -10.041408 -10.037645 -10.026984 -10.017824 -9.965378 -9.962013 -9.951463 -9.948474 -9.930907 -9.925388 -9.899312 -9.896584 -7.674565 -5.698222 -5.693185 -5.683288 -1.052351 -1.021187 -1.020191 -0.982064 -0.963369 -0.941197 -0.941176 -0.867156 -0.835901 -0.816975 -0.733529 -0.718287 -0.694731 -0.691711 -0.661136 -0.642914 -0.604486 -0.587230 -0.567399 -0.555546 -0.527848 -0.522468 -0.498507 -0.481154 -0.468379 -0.456585 -0.448762 -0.445437 -0.436623 -0.436403 -0.428336 -0.420779 -0.417978 -0.413935 -0.410223 -0.404792 -0.395862 -0.393520 -0.388001 -0.381316 -0.379305 -0.363803 -0.359937 -0.357885 -0.348439 -0.345084 -0.341387 -0.339012 -0.329179 -0.323514 -0.317567 -0.308116 -0.299773 -0.282798 -0.280748 -0.279671 -0.277339 -0.263157 -0.247955 -0.239874 -0.233999 -0.231307 -0.220622 -0.216495 -0.189833 -0.186697 -0.080572 -0.057538 -0.052449 -0.024408 0.003639 0.009566 0.031165 0.033256 0.042197 0.057624 0.058891 0.087169 0.096298 0.100511 0.106736 0.109038 0.117540 0.122672 0.126509 0.130585 0.137362 0.138705 0.141841 0.146045 0.157463 0.158661 0.164080 0.165538 0.171945 0.175918 0.180396 0.183907 0.191652 0.194847 0.197981 0.208671 0.211060 0.222825 0.228595 0.232596 0.240971 0.249690 0.255503 0.263310 0.272603 0.279787 0.290769 0.295215 0.298108 0.306014 0.314194 0.317342 0.323332 0.337384 0.340161 0.351567 0.356228 0.362355 0.368517 0.372324 0.385766 0.387423 0.396334 0.401814 0.404115 0.410447 0.421309 0.430994 0.435583 0.447147 0.457310 0.462102 0.468535 0.476288 0.481939 0.491405 0.493750 0.499573 0.508651 0.514173 0.523232 0.531164 0.554947 0.565688 0.585823 0.594888 0.605388 0.612179 0.615229 0.623798 0.635421 0.650719 0.663815 0.668826 0.678140 0.682024 0.704033 0.720270 0.736364 0.742569 0.755741 0.760349 0.769891 0.785787 0.803532 0.812541 0.827477 0.839148 0.845409 0.854380 0.864405 0.878279 0.885014 0.894325 0.911940 0.917726 0.925824 0.934043 0.951755 0.955511 0.960827 0.980383 0.987230 1.005521 1.015415 1.024749 1.030018 1.041918 1.050666 1.062054 1.075672 1.084724 1.092702 1.111105 1.127454 1.140000 1.176268 1.183364 1.194082 1.221493 1.226196 1.241600 1.256957 1.299797 1.319932 1.365515 1.394327 1.427802 1.472363 1.495127 1.569835 1.580737 1.613733 1.686549 1.722255 1.736786 1.742573 1.881732 5.154557 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74105 1.22735 0.97773 1.00859 1.07164 0.85632 1.79088 1.79868 1.80541 0.21244 0.21135 0.21020 0.59889 0.69689 0.78427 0.40899 0.64257 0.78548 1.13100 0.86141 1.01903 0.93861 1.40746 1.11264 1.38794 0.50885 0.37158 0.50222 1.13253 0.85915 0.97433 0.86916 1.32538 1.03271 1.01736 0.44143 0.26753 0.31695 1.13250 0.85917 0.97016 0.87713 1.18632 1.15148 1.04529 0.31330 0.38307 0.33422 1.13237 0.85936 0.95529 0.88500 1.25063 1.16340 1.02984 0.49804 0.38216 0.24805 1.13252 0.85917 0.97339 0.85413 1.02574 1.09891 1.25592 0.36467 0.25928 0.43458 1.13237 0.85938 0.95454 0.88908 1.17886 1.19499 1.07005 0.42102 0.42823 0.28447 1.13256 0.85912 0.97961 0.85562 1.10207 1.06078 1.20744 0.38040 0.26561 0.37313 1.15927 0.83089 0.82579 0.73996 0.95834 1.03645 1.06903 0.09631 0.18994 0.28452 1.15932 0.83116 0.83006 0.77916 0.94268 1.12703 1.00286 0.19642 0.46805 0.27050 1.15929 0.83117 0.83065 0.78011 0.95510 1.19117 0.93714 0.15867 0.50766 0.22084 1.17428 0.81416 0.72411 0.64088 0.83880 0.89026 0.93188 0.02573 0.14789 0.17847 1.17418 0.81410 0.72133 0.66857 0.84819 0.92817 0.93168 0.07300 0.18536 0.17509 1.17438 0.81398 0.73008 0.59209 0.83770 0.83195 0.91826 0.10701 -0.01100 0.17069 1.17436 0.81409 0.73004 0.61757 0.93310 0.85732 0.80426 0.18308 0.08616 0.02433 1.17465 0.81392 0.79817 0.27162 0.86713 0.81625 0.75684 0.04578 0.08583 0.11072 1.17460 0.81400 0.79549 0.25914 0.90377 0.77998 0.76982 0.04640 0.08555 0.11208 1.17438 0.81409 0.71373 0.83445 0.93866 0.80955 0.87908 0.26221 0.11864 0.22432 1.17420 0.81413 0.73144 0.69853 0.87780 0.92354 0.88041 0.14100 0.15627 0.10379 1.17477 0.81380 0.81547 0.27202 0.70613 0.90243 0.78928 0.16826 0.10747 0.09295 1.17470 0.81399 0.81410 0.21330 0.74090 0.79690 0.88108 0.14283 0.09843 0.11703 1.17432 0.81423 0.71900 0.78339 0.78308 0.95801 0.91136 0.12698 0.25662 0.14328 1.17454 0.81416 0.76368 0.58477 0.97620 0.64136 0.91145 0.14930 0.04114 0.10631 0.50938 0.25069 0.51152 0.24510 0.50218 0.20194 0.50336 0.22601 0.51056 0.19469 0.51288 0.22433 0.50840 0.23762 0.50437 0.21729 0.49949 0.19449 0.49112 0.16953 0.49863 0.20565 0.49665 0.21076 0.49840 0.20773 0.50233 0.22201 0.50192 0.19321 0.50720 0.23954 0.50880 0.24541 0.51373 0.27366 0.47263 0.15051 0.47261 0.14717 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 38 39 40 41 42 43 S F O O O O O O N N N 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 H H H H 0.171280 -0.240742 -0.236535 -0.252638 -0.404137 -0.258327 -0.412984 -0.216336 -0.190510 -0.607244 -0.571798 -0.366453 -0.519673 -0.165141 -0.224295 0.259089 0.259178 -0.769121 -0.501117 0.157424 0.206751 -0.670259 -0.162895 0.239924 0.243376 0.295874 0.270631 0.294749 0.262793 0.253980 0.278340 0.306023 0.339342 0.295722 0.292591 0.293865 0.275654 0.304869 0.253263 0.245792 0.212613 0.376859 0.380220 0.00000 -6.51359459e-01 6.57544724e-01 6.74733075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6556 1.6713 1.7150 2.9113 -117.4631 -149.0633 -134.0514 12.9420 -7.3877 -3.8181 16.0628 -15.5374 -0.5255 12.9420 -7.3877 -3.8181 71.1272 -37.2071 -29.0708 61.0818 -39.7786 10.6175 -1.9121 -25.1220 -13.9000 -14.9852 -5114.2111 -3266.2219 -1419.8305 103.2579 241.6603 55.1024 -427.2828 291.1334 -296.9331 -1666.3445 -1013.5319 -751.0022 -76.7717 90.2221 164.3783 0 -1581.3160317 7.786E-9 1.346E-5 11.9423178,-11.5516413,-0.3906765,9.6220281,-5.4925467,-2.838681 C01 [X(C12H20F1N3O6S1)] -0.6513595 0.6575447 0.6747331 @ -0.000003772 0.000009919 -0.000017980 -0.000003271 0.000011856 0.000001235 -0.000013888 0.000012501 0.000023966 -0.000008739 0.000011951 0.000001884 -0.000008135 -0.000006681 0.000012156 -0.000001732 -0.000010349 0.000002926 -0.000018374 -0.000034074 -0.000014770 0.000001094 -0.000048258 0.000034097 0.000018840 0.000003853 0.000026377 0.000014082 0.000000589 -0.000003054 -0.000000484 -0.000016742 0.000005262 -0.000004269 -0.000012488 0.000007621 -0.000015766 0.000004275 -0.000012284 -0.000001642 0.000009660 -0.000022573 0.000005558 -0.000001918 -0.000008488 0.000008546 -0.000008632 -0.000030592 -0.000003374 0.000003457 0.000004230 -0.000008902 -0.000015257 0.000019847 -0.000018287 -0.000031309 -0.000025890 0.000017165 0.000005047 -0.000008578 0.000002032 0.000064626 -0.000001917 0.000024648 0.000019582 0.000006593 0.000003303 -0.000022197 -0.000008857 0.000003963 -0.000010397 -0.000000521 -0.000009705 -0.000006339 0.000000541 0.000006198 -0.000003682 0.000002445 0.000009139 -0.000002823 0.000004756 -0.000007250 0.000007434 0.000013937 -0.000003188 -0.000000289 0.000002362 0.000003480 0.000009447 0.000000106 -0.000002092 0.000009685 -0.000000692 0.000018277 0.000007812 0.000000501 -0.000014087 0.000024108 0.000000162 -0.000002699 0.000005166 -0.000004690 -0.000006911 0.000010161 0.000006908 -0.000005983 0.000009180 0.000003783 0.000007307 -0.000001715 0.000002779 0.000004255 -0.000005939 -0.000005838 0.000003845 -0.000005152 -0.000006681 0.000003137 0.000001095 -0.000001727 0.000008629 -0.000000862 -0.000005031 0.000002650 -0.000008204 -0.000000218 -0.000003600 0.000011902 -0.000004093 333.2083031999998 AuxInfo=1/0/N:12,13,23,22,19,18,15,14,16,21,17,20,2,11,10,9,3,7,8,4,5,6,1/CRV:9.3,10.3,11.3,12.3,17.1,19.1,20.1,22.1/rA:43SFO1O1OO1OO1NNNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10;s11s12;s3s9s13;s4s9s14;s1s14;s9;s5s6s15;s7s8s19;s1;s2s22;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s10;s10;s11;s11;s22;s22;s23;s23;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000179834 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H20FN3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.2083031999998 0 1 AuxInfo=1/0/N:12,13,23,22,19,18,15,14,16,21,17,20,2,11,10,9,3,7,8,4,5,6,1/CRV:9.3,10.3,11.3,12.3,17.1,19.1,20.1,22.1/rA:43SFO1O1OO1OO1NNNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10;s11s12;s3s9s13;s4s9s14;s1s14;s9;s5s6s15;s7s8s19;s1;s2s22;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s10;s10;s11;s11;s22;s22;s23;s23;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14711.inp" -scrdir="/scratch/" chk=000179834-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 000179834 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 32 19 16 16 16 16 16 16 14 14 14 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 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 2 2 2 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 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 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| 0.000408 0.000081 0.105331 0.026151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.110615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2326.8034943538 278 644 278 93 93 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 43 43 43 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 0 0 0 0 0 0 333.2083031999998 AuxInfo=1/0/N:12,13,23,22,19,18,15,14,16,21,17,20,2,11,10,9,3,7,8,4,5,6,1/CRV:9.3,10.3,11.3,12.3,17.1,19.1,20.1,22.1/rA:43SFO1O1OO1OO1NNNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10;s11s12;s3s9s13;s4s9s14;s1s14;s9;s5s6s15;s7s8s19;s1;s2s22;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s10;s10;s11;s11;s22;s22;s23;s23;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260859 0.000000 6.764396 4.423695 0.000000 3.733196 3.149411 4.175533 0.000000 7.472018 4.354208 5.218974 6.072464 0.000000 5.966016 3.425649 5.577524 4.694929 2.321192 0.000000 6.591226 5.548167 4.022045 5.877218 8.076207 8.306105 0.000000 4.885421 3.382466 3.628044 4.656893 6.277738 6.335974 2.326824 0.000000 4.727013 3.319524 2.321100 2.349529 5.979130 5.475946 3.703627 2.913530 0.000000 4.223630 5.079816 5.258677 3.306578 8.755688 7.737481 4.623910 4.481563 3.093558 0.000000 7.494427 5.172849 5.080730 4.703322 3.701199 2.923555 8.727812 7.341427 5.460469 7.838959 0.000000 7.029380 4.199155 2.802683 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3.003713 6.820630 4.971823 3.868260 2.899429 6.340449 2.463785 2.512636 4.424099 0.000000 6.755563 3.858343 4.947175 5.030883 1.398210 1.253604 8.024918 6.226079 5.363059 7.980513 2.513330 2.523148 3.118968 6.826949 1.543404 4.389558 5.532153 7.135610 6.596365 0.000000 5.424757 4.175001 3.210430 4.606511 6.930979 6.969862 1.403094 1.246085 2.506800 3.920439 7.510064 5.460479 4.550817 3.523372 6.785234 3.226771 3.426708 4.914564 1.520951 6.771848 0.000000 1.899071 2.452077 6.364566 3.228370 6.032419 4.246192 7.255808 5.288012 4.676165 5.150528 5.944523 5.885415 4.730473 3.752839 5.933905 5.205427 3.635734 2.972037 5.747016 5.183672 5.915614 0.000000 2.859662 1.470951 5.814209 3.716301 4.789540 3.333976 6.879932 4.685758 4.571058 5.809743 5.524175 5.161484 4.275058 4.334185 5.176551 4.799173 3.940813 4.015796 5.618357 4.182485 5.523462 1.522086 0.000000 7.221644 4.161970 2.644730 4.870246 2.737688 3.685921 6.145205 4.920224 4.050822 7.109914 3.445922 1.104083 2.187409 6.262612 2.188774 2.702413 4.880174 7.129244 4.930357 2.688048 5.128270 6.184787 5.247344 0.000000 7.876036 5.194801 2.854438 4.797991 3.965556 4.381976 6.848970 5.990476 4.266480 7.142666 2.776794 1.103360 2.181020 6.547019 2.163157 2.867132 5.024456 7.425647 5.239295 3.457703 5.889850 6.804162 6.192498 1.778606 0.000000 4.840601 2.269589 3.183999 2.465397 3.649940 2.780835 5.909566 4.280825 2.729006 5.248225 3.188219 2.205651 1.105516 4.180573 2.765498 2.133222 2.801024 4.719598 4.101160 2.746874 4.573147 3.724984 3.181152 2.640076 3.105739 0.000000 5.859636 3.903346 3.115253 2.440019 4.720639 3.884803 6.401807 5.313797 2.885084 5.213938 2.738421 2.192631 1.104882 4.559507 2.897094 2.144321 3.015902 5.209752 4.259079 3.667441 5.208247 4.857435 4.715381 3.102280 2.479944 1.759304 0.000000 2.950493 3.481861 4.821167 3.234074 7.518011 6.654392 3.859055 2.848693 2.698328 2.116555 7.468722 6.204038 4.817469 1.105556 7.162706 4.040800 2.175090 2.174132 2.704665 6.950374 2.839189 3.974052 4.275922 6.263053 6.810196 4.421877 5.094793 0.000000 8.461027 5.558457 4.875110 5.959501 2.509923 3.261803 8.592784 7.241211 5.982555 8.818032 2.100739 2.159067 3.494756 7.924772 1.104632 4.682778 6.445272 8.475451 7.118898 2.142814 7.503218 6.987366 6.142363 2.500194 2.406993 3.800608 3.838310 8.140616 0.000000 2.398711 4.886557 6.989637 3.821855 9.070743 7.609201 6.347411 5.422339 4.676911 2.627922 8.402977 7.846423 6.336965 2.169068 8.492569 5.979205 3.484127 1.104732 5.005326 8.233215 5.438932 3.850560 4.947795 8.166916 8.451465 5.807836 6.237367 2.621212 9.571463 0.000000 2.476730 4.203892 6.305773 2.439990 7.977372 6.305896 6.755101 5.587614 4.087984 2.946157 6.838360 6.647067 5.144654 2.196298 7.119550 5.139327 2.682957 1.103009 4.908160 6.963803 5.621798 2.950922 4.182711 7.148879 7.232380 4.617530 4.856329 3.078964 8.217023 1.797276 0.000000 6.455217 5.133266 2.303424 4.339742 7.251569 7.251856 2.525600 3.217979 2.107337 3.777320 6.926968 4.940926 4.060381 3.900578 6.423049 2.562550 3.331007 5.426356 1.101869 6.887653 2.131632 6.693926 6.498779 4.879030 4.989293 4.550992 4.419593 3.795468 7.083256 6.000035 5.809560 0.000000 5.241169 4.858205 3.685229 3.788406 7.959743 7.505676 2.731128 3.140612 2.106646 2.119007 7.514313 5.881363 4.641790 2.476514 7.187991 3.354674 2.597576 4.009983 1.108582 7.438046 2.171684 5.887500 6.019240 5.946027 6.124685 4.807301 4.842229 2.398953 8.025161 4.390676 4.533882 1.792405 0.000000 4.441215 5.729240 6.093886 4.245745 9.592356 8.580895 4.803780 4.852503 3.975608 1.025832 8.832603 7.760500 6.293724 2.121362 8.796642 5.410180 3.379099 2.845798 3.638620 8.866429 4.306694 5.674535 6.384229 8.001989 8.118686 6.158233 6.225057 2.421775 9.781319 2.548737 3.436180 4.411836 2.640715 0.000000 4.660676 5.558573 5.564760 3.220503 9.032366 7.873882 5.462184 5.336974 3.469208 1.026425 7.683083 6.905092 5.415622 2.120080 7.862695 4.744868 2.700295 2.804331 3.614337 8.134688 4.743346 5.393530 6.195380 7.354080 7.152146 5.415992 5.090161 3.002253 8.852473 2.915954 2.841288 4.228085 2.794212 1.699165 0.000000 6.655517 4.643164 5.101668 3.908707 4.080380 2.729400 8.488400 7.031155 5.031640 7.142578 1.025781 2.844186 2.761838 6.272728 2.097633 4.245190 4.859178 6.461035 6.466036 2.731357 7.210666 5.100149 4.871488 3.814623 3.269844 2.760605 2.337868 6.817237 2.983542 7.529948 5.912952 6.701830 7.053386 8.121652 6.951296 0.000000 8.206338 5.948634 6.067423 5.584491 4.003831 3.229743 9.729909 8.287170 6.472470 8.781162 1.024558 3.405978 3.992716 7.918244 2.102452 5.462113 6.473013 8.132400 7.841434 2.904197 8.505158 6.546443 6.127046 4.247933 3.610964 4.115841 3.736065 8.401639 2.355628 9.207740 7.591698 7.948820 8.527607 9.769760 8.591354 1.691801 0.000000 2.467986 2.686322 5.923372 2.362849 5.971339 4.075325 7.227335 5.438371 4.210376 4.738701 5.249491 5.365100 4.119472 3.464067 5.433685 4.694734 3.072193 2.786811 5.426512 4.939877 5.870138 1.101511 2.176222 5.835916 6.184991 3.229930 4.038616 3.958210 6.524571 3.777281 2.427980 6.292339 5.546751 5.398901 4.805369 4.334146 5.884286 0.000000 2.453585 3.402969 7.409654 4.142101 6.541177 4.585911 8.328936 6.329683 5.761072 6.058722 6.429321 6.693827 5.632663 4.720491 6.531340 6.241561 4.677423 3.708216 6.845351 5.675896 7.000161 1.104707 2.154504 7.028048 7.624674 4.610575 5.688044 4.968870 7.556328 4.429594 3.556730 7.791741 6.949677 6.520645 6.231383 5.560724 6.893922 1.799151 0.000000 3.847721 2.068604 6.003307 4.071839 4.079103 2.382516 7.614950 5.425582 5.067106 6.610076 4.831719 4.815360 4.172586 5.175781 4.521417 5.008232 4.525660 4.879365 6.250105 3.391187 6.239025 2.179379 1.105956 4.964956 5.867604 3.081158 4.581016 5.221523 5.440753 5.860380 4.856320 7.024514 6.747356 7.271453 6.894074 4.236791 5.310377 2.544270 2.500863 0.000000 3.017734 2.069461 6.467741 4.683323 5.223621 4.054756 7.051238 4.779172 5.272679 6.363267 6.487857 5.977078 5.184531 4.874851 6.006580 5.561418 4.723496 4.515386 6.129026 4.866904 5.775941 2.194365 1.104524 5.900866 7.036959 4.110995 5.728385 4.601063 6.897917 5.305762 4.866697 7.051004 6.518922 6.808822 6.866548 5.898306 7.055792 3.106883 2.565764 1.823037 0.000000 7.247013 4.220363 5.809143 6.368434 0.996103 2.408309 8.263101 6.300282 6.342042 8.970011 4.457108 3.920625 4.554207 7.697208 3.305995 5.462588 6.617927 8.001015 7.343321 1.974720 7.103718 5.820376 4.464523 3.514546 4.870373 4.042402 5.350130 7.551944 3.475797 9.044354 8.048274 7.690915 8.253803 9.745801 9.312558 4.689898 4.715621 5.936031 6.242163 3.744931 4.717850 0.000000 6.863388 5.785781 4.661665 6.560306 8.240984 8.606738 0.995178 2.406060 4.452355 5.378150 9.279288 7.055049 6.364877 5.191678 8.407703 5.016581 5.357314 6.506576 3.257110 8.330605 1.968196 7.572374 7.075444 6.521678 7.423915 6.406440 7.092697 4.333299 8.999714 6.828555 7.344340 3.461715 3.626045 5.470823 6.276950 9.064838 10.258781 7.676213 8.612661 7.831145 7.098339 8.335640 0.000000 C12H20FN3O6S 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 0 0 0 0 0 0 333.2083031999998 AuxInfo=1/0/N:12,13,23,22,19,18,15,14,16,21,17,20,2,11,10,9,3,7,8,4,5,6,1/CRV:9.3,10.3,11.3,12.3,17.1,19.1,20.1,22.1/rA:43SFO1O1OO1OO1NNNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10;s11s12;s3s9s13;s4s9s14;s1s14;s9;s5s6s15;s7s8s19;s1;s2s22;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s10;s10;s11;s11;s22;s22;s23;s23;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2751843 0.1772104 0.1376571 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= 16653 NPrTT= 83978 LenC2= 14493 LenP2D= 44487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.24D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1580.72906468650 -1580.33816791418 0.390896772317 -1581.10770317864 -0.769535264457 -1581.20978830371 -0.102085125077 -1581.30250603081 -0.092717727098 -1581.31336868933 -0.010862658520 -1581.31577184731 -0.002403157982 -1581.31591438221 -0.000142534893 -1581.31593050035 -0.000016118141 -1581.31604147586 -0.000110975510 -1581.31604008556 0.000001390301 -1581.31604220734 -0.000002121783 -1581.31604229538 -0.000000088040 -1581.31604235147 -0.000000056093 -1581.31604235467 -0.000000003195 -1581.31604235513 -0.000000000466 -1581.31604235517 -0.000000000040 -1581.31604235516 0.000000000011 -1581.31604236 18 1.574915050742e+03 -8.376040069722e+03 2.893005482272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873765. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.01D+02 7.56D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.19D+02 2.18D+00. 129 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.78D-01 5.22D-02. 129 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.99D-04 9.85D-04. 93 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.07D-08 1.03D-05. 9 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.70D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 6.05D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.475 -3.185 195.978 -6.196 -0.882 161.802 310.998 -10.984 373.567 -13.673 -14.451 290.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4990.400S Sat Oct 7 05:27:25 2017 -88.07392 -24.23595 -18.81542 -18.81318 -18.77374 -18.77073 -18.76354 -18.75580 -14.06155 -14.01140 -13.98075 -10.04139 -10.03763 -10.02699 -10.01784 -9.96539 -9.96202 -9.95146 -9.94847 -9.93091 -9.92538 -9.89931 -9.89657 -7.67458 -5.69824 -5.69320 -5.68330 -1.05235 -1.02119 -1.02018 -0.98207 -0.96338 -0.94120 -0.94116 -0.86716 -0.83590 -0.81697 -0.73353 -0.71829 -0.69473 -0.69171 -0.66113 -0.64291 -0.60449 -0.58723 -0.56740 -0.55555 -0.52785 -0.52247 -0.49851 -0.48115 -0.46837 -0.45658 -0.44876 -0.44544 -0.43663 -0.43640 -0.42834 -0.42078 -0.41798 -0.41393 -0.41021 -0.40479 -0.39586 -0.39352 -0.38800 -0.38131 -0.37931 -0.36381 -0.35994 -0.35789 -0.34843 -0.34508 -0.34138 -0.33901 -0.32918 -0.32352 -0.31757 -0.30811 -0.29977 -0.28280 -0.28075 -0.27966 -0.27734 -0.26316 -0.24795 -0.23987 -0.23398 -0.23131 -0.22063 -0.21650 -0.18983 -0.18671 -0.08058 -0.05754 -0.05244 -0.02442 0.00364 0.00956 0.03117 0.03326 0.04218 0.05762 0.05890 0.08715 0.09631 0.10052 0.10674 0.10904 0.11755 0.12268 0.12651 0.13059 0.13736 0.13871 0.14184 0.14605 0.15746 0.15866 0.16407 0.16555 0.17195 0.17591 0.18040 0.18390 0.19165 0.19485 0.19799 0.20867 0.21107 0.22284 0.22862 0.23260 0.24098 0.24970 0.25551 0.26331 0.27261 0.27979 0.29079 0.29522 0.29811 0.30603 0.31422 0.31736 0.32335 0.33740 0.34013 0.35159 0.35625 0.36236 0.36853 0.37232 0.38575 0.38744 0.39637 0.40181 0.40416 0.41049 0.42131 0.43104 0.43558 0.44714 0.45730 0.46209 0.46852 0.47633 0.48194 0.49141 0.49375 0.49956 0.50866 0.51416 0.52321 0.53116 0.55495 0.56571 0.58583 0.59489 0.60540 0.61218 0.61522 0.62380 0.63541 0.65071 0.66380 0.66882 0.67814 0.68203 0.70401 0.72028 0.73636 0.74258 0.75573 0.76034 0.76986 0.78574 0.80351 0.81254 0.82748 0.83916 0.84539 0.85438 0.86439 0.87826 0.88500 0.89431 0.91194 0.91773 0.92583 0.93404 0.95175 0.95549 0.96083 0.98038 0.98722 1.00553 1.01541 1.02474 1.03002 1.04192 1.05068 1.06206 1.07568 1.08471 1.09269 1.11110 1.12748 1.14001 1.17627 1.18337 1.19408 1.22150 1.22620 1.24160 1.25696 1.29980 1.31993 1.36551 1.39432 1.42780 1.47236 1.49512 1.56986 1.58075 1.61382 1.68656 1.72226 1.73679 1.74258 1.88172 5.15452 5.17890 5.24819 7.42390 22.37014 22.39674 22.42472 22.45154 22.45453 22.56032 22.58294 22.59305 22.61063 22.64833 22.65320 22.69824 31.44290 31.47902 31.52683 41.44464 41.45039 41.52536 41.54102 41.55960 41.56279 52.95218 191.66067 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 38 39 40 41 42 43 S F O O O O O O N N N 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 H H H H 0.171232 -0.240746 -0.236445 -0.252625 -0.404204 -0.258440 -0.413004 -0.216361 -0.190416 -0.607257 -0.571812 -0.366532 -0.519716 -0.165341 -0.224215 0.258948 0.259030 -0.769091 -0.501287 0.157723 0.206884 -0.669902 -0.163046 0.239904 0.243377 0.295952 0.270659 0.294873 0.262753 0.253998 0.278374 0.306023 0.339373 0.295729 0.292590 0.293858 0.275637 0.304829 0.253204 0.245846 0.212620 0.376821 0.380202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S F O O O O O O N N N C C C C C C C C C C C C 0.171232 -0.240746 -0.236445 -0.252625 -0.027383 -0.258440 -0.032802 -0.216361 -0.190416 -0.018938 -0.002318 0.116749 0.046895 0.129533 0.038538 0.258948 0.259030 -0.236718 0.144110 0.157723 0.206884 -0.111869 0.295419 0.00000 6.93183427e-01 8.54338131e-01 -3.19328485e-01 2.02475090e+02 -3.18528588e+00 1.95978359e+02 -6.19556073e+00 -8.81743178e-01 1.61801858e+02 -6.4443 -3.6560 -3.3199 -0.0018 -0.0018 -0.0013 17.7427 23.2747 29.6435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5969 23.1972 29.5010 35.3457 49.1005 57.4587 60.3304 62.3493 73.3712 81.2253 88.3968 101.0657 118.0687 129.6841 164.6683 167.0689 174.6477 196.6199 212.3909 229.7529 245.8776 254.2126 270.2742 295.6060 316.3226 330.9354 347.8471 359.5884 375.3830 383.3131 403.8306 416.0124 424.9203 446.5356 494.9009 499.3981 548.7178 556.7317 582.7659 608.4369 614.3831 626.0739 637.3461 660.7351 665.1777 667.0529 717.4275 728.3755 731.6160 741.8515 780.9798 790.3914 818.6689 858.4956 869.7708 893.0173 918.9514 927.0579 979.2680 1000.1443 1017.4421 1029.0153 1043.8548 1054.9007 1058.3048 1066.2480 1075.1212 1087.2639 1119.2071 1148.3501 1154.5760 1160.0292 1171.0334 1185.9652 1204.5451 1212.8477 1233.6086 1235.6898 1263.7559 1265.6727 1275.8104 1295.6289 1299.0666 1315.2239 1322.9951 1332.7610 1364.2084 1366.2671 1371.4708 1378.6299 1383.7525 1415.5294 1421.3322 1429.9064 1454.9124 1457.6576 1463.6259 1597.0460 1615.2162 1640.8926 1642.7501 1651.9430 1681.4056 2951.7654 3008.6933 3010.1045 3019.8004 3025.2168 3025.5607 3030.3059 3043.7267 3059.1819 3082.0809 3084.5648 3093.8779 3098.0645 3108.8393 3444.0820 3458.3267 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