Gaussian 09 GINC-KIMIK2035 CBGUSER 000000747 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 370.25169999999986 -1 1 AuxInfo=1/0/N:16,17,23,20,18,15,19,24,21,22,14,13,12,3,10,11,4,5,6,7,8,9,1,2/E:(20,21,22)/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1,20.1,21.1,22.1/rA:40SSO1O1OO1O1O1O1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2;s2;;;;;;s12;;s16;s14s16;s3s12s17;s1s15;s4s13s15;s5s6s18;s13;s10s11s23;s15;s16;s16;s17;s17;s18;s12;s20;s20;s13;s14;s14;s23;s23;s5;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8757.inp" -scrdir="/scratch/" chk=000000747.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 000000747 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 32 32 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 2 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 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 2 3 4 5 5 6 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 20 20 23 23 23 2 20 7 8 9 19 21 22 39 22 24 40 24 15 19 31 21 23 34 18 35 36 20 21 25 17 18 26 27 19 28 29 22 30 32 33 24 37 38 2.125 1.8227 1.4597 1.4598 1.4597 1.228 1.2294 1.3587 0.9811 1.2247 1.3532 0.981 1.2249 1.4447 1.3872 1.0163 1.3876 1.4443 1.0153 1.4649 1.0195 1.0194 1.5308 1.5273 1.0982 1.5301 1.5328 1.0982 1.0987 1.5193 1.0964 1.0957 1.518 1.0956 1.0956 1.0944 1.507 1.094 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 7 7 8 22 24 15 15 19 21 21 23 18 18 35 12 12 12 20 20 21 17 17 17 18 18 26 16 16 16 19 19 28 14 14 14 16 16 22 3 3 12 1 1 1 15 15 32 4 4 13 5 5 6 13 13 13 24 24 37 10 10 11 1 2 2 2 2 2 2 5 10 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 20 7 8 9 8 9 9 39 40 19 31 31 23 34 34 35 36 36 20 21 25 21 25 25 18 26 27 26 27 27 19 28 29 28 29 29 16 22 30 22 30 30 12 17 17 15 32 33 32 33 33 13 15 15 6 18 18 24 37 38 37 38 38 11 23 23 102.3426 103.2062 102.1234 103.2063 115.1344 115.3339 115.145 111.8714 112.0096 122.8264 118.1303 119.0285 122.6409 119.7327 117.6162 109.5559 109.5504 106.0952 112.0878 108.9562 107.4049 113.4473 107.9093 106.7173 112.85 109.1404 108.7114 109.3975 110.0843 106.4503 112.4177 109.9787 110.5844 108.2314 107.2636 108.2251 109.5185 106.6553 108.6843 111.3065 111.1014 109.4419 125.1803 123.2571 111.5613 113.7643 107.7894 107.7218 109.601 110.562 107.1525 124.7668 122.9989 112.2241 122.6521 112.2627 125.0733 112.9177 109.3126 107.2221 108.5929 108.5966 110.1829 123.2084 113.5707 123.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 2 2 2 39 39 40 40 19 19 19 31 31 31 15 15 31 31 23 23 34 34 21 21 21 34 34 34 35 35 35 36 36 36 12 12 12 21 21 21 25 25 25 12 12 20 20 25 25 18 18 18 26 26 26 27 27 27 17 17 17 26 26 26 27 27 27 16 16 28 28 29 29 14 14 16 16 30 30 13 13 37 37 38 38 1 1 1 1 1 1 5 5 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 2 2 2 20 20 20 22 22 24 24 15 15 15 15 15 15 19 19 19 19 21 21 21 21 23 23 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 7 8 9 15 32 33 6 18 11 23 20 21 25 20 21 25 3 17 3 17 4 15 4 15 24 37 38 24 37 38 16 22 30 16 22 30 1 32 33 1 32 33 1 32 33 4 13 4 13 4 13 19 28 29 19 28 29 19 28 29 14 22 30 14 22 30 14 22 30 3 12 3 12 3 12 5 6 5 6 5 6 10 11 10 11 10 11 59.9979 -59.7801 -179.5697 179.9992 58.248 -57.073 0.3341 179.1381 0.0422 179.9716 -88.2947 145.3045 30.0647 90.2892 -36.1115 -151.3513 0.0008 -179.6002 -178.571 1.828 -0.0027 178.8609 -178.8169 0.0467 89.9983 -30.997 -150.4284 -91.1638 147.8409 28.4096 175.0448 -64.3952 53.5045 59.0464 179.6064 -62.4939 -64.8584 55.8823 173.7829 59.0686 179.8093 -62.2901 177.0815 -62.1778 55.7228 5.9453 -172.9415 -119.6703 61.4428 121.6283 -57.2586 177.0166 56.3475 -63.1252 55.1634 -65.5056 175.0217 -60.5605 178.7705 59.2978 179.9779 62.2904 -59.9488 -58.314 -176.0015 61.7594 58.3275 -59.3601 178.4008 0.3928 -179.9972 122.0625 -58.3275 -121.3747 58.2353 148.0429 -33.1875 -92.5505 86.2191 30.6429 -150.5875 0.5615 -179.5092 121.9649 -58.1058 -118.2162 61.7131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 240 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 40 40 40 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= 17020 NPrTT= 85628 LenC2= 12957 LenP2D= 38519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.47D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00280 0.00340 0.00404 0.00461 0.00488 0.00662 0.00722 0.00946 0.01163 0.01422 0.01516 0.01695 0.01773 0.01845 0.02089 0.02260 0.02409 0.03072 0.03429 0.03488 0.03890 0.04208 0.04469 0.04625 0.04752 0.04889 0.05318 0.05419 0.05553 0.05722 0.05865 0.06567 0.06806 0.07040 0.07238 0.08767 0.09149 0.09425 0.09924 0.10833 0.11837 0.12539 0.12841 0.13279 0.14261 0.14640 0.14802 0.15923 0.16013 0.16227 0.16349 0.17492 0.17895 0.18152 0.18553 0.19597 0.21276 0.21832 0.22073 0.22469 0.22808 0.23634 0.23740 0.24314 0.24566 0.24802 0.24885 0.25199 0.26311 0.26985 0.28623 0.28665 0.29331 0.29699 0.29906 0.30538 0.32141 0.32905 0.33226 0.33603 0.33830 0.33855 0.33931 0.34122 0.34189 0.34271 0.34386 0.34470 0.34661 0.35979 0.36523 0.39087 0.39331 0.40345 0.43857 0.44434 0.44969 0.45157 0.47660 0.49752 0.51001 0.51516 0.53475 0.55752 0.85910 0.88999 0.91239 0.91604 0.91758 0.93172 1.08877 3.38362 8.87433 RFO step: Lambda=-3.47219271D-07. 1 2 3 0.00202499 0.00000281 0.00000000 0.00000150 0.00000063 0.00000063 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 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 4.83222 3.56094 3.18617 3.10493 3.06253 2.41333 2.41541 2.64421 1.88205 2.36812 2.56269 2.07241 2.37512 2.77548 2.59148 1.94641 2.58362 2.78207 1.94396 2.76409 1.92972 1.92556 2.93416 2.93943 2.10038 2.91493 2.94032 2.09201 2.08830 2.90537 2.09818 2.08395 2.88729 2.12331 2.08051 2.10085 2.92235 2.08094 2.09279 1.64102 1.86044 1.77720 1.86530 1.95411 1.93738 2.05015 1.89837 2.13660 2.15293 1.98259 2.13414 2.12376 2.09107 1.97315 2.02642 2.01995 2.03314 1.96291 1.83917 1.89000 2.02094 1.84921 1.89827 2.01440 1.86718 1.94190 1.86757 1.90645 1.85799 1.93966 1.90432 1.94847 1.86297 1.94578 1.85834 1.92778 1.87319 1.98541 2.00045 1.85885 1.81855 2.14408 2.12977 2.00893 2.00210 1.90401 1.84405 1.88379 1.95466 1.87080 2.15608 2.09882 2.02795 2.11910 1.96842 2.19481 1.92234 1.90234 1.93763 1.91108 1.90153 1.88848 2.21707 1.92641 2.13944 2.10522 0.05517 -2.10510 -2.40893 1.75899 -0.24721 -0.00108 -3.10083 0.67843 -2.48783 -1.24523 2.82111 0.79222 2.06902 -0.14783 -2.17672 0.01260 3.12412 2.96688 -0.20478 0.23949 -2.92991 2.89451 -0.27490 2.08656 -0.01042 -2.08893 -0.59838 -2.69536 1.50931 -2.69200 -0.49994 1.50207 1.11348 -2.97764 -0.97563 -1.30032 0.82599 2.88122 0.81560 2.94191 -1.28604 2.92121 -1.23567 0.81956 -0.06010 3.10833 -2.24115 0.92728 1.96312 -1.15163 2.75955 0.70992 -1.33926 0.68393 -1.36570 2.86830 -1.33873 2.89483 0.84565 -2.83920 1.32573 -0.67532 -0.76380 -2.88205 1.40009 1.24089 -0.87737 -2.87842 -0.64586 2.52552 1.42877 -1.68303 -2.83174 0.33964 -2.99120 0.19439 -0.84330 2.34229 1.18113 -1.91646 0.47081 -2.69416 2.56250 -0.60246 -1.65841 1.45981 -0.00014 -0.00002 0.00010 0.00005 0.00004 -0.00008 -0.00001 -0.00008 0.00000 0.00009 -0.00002 0.00002 0.00000 -0.00002 0.00006 0.00001 0.00008 -0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00006 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00006 0.00000 0.00001 0.00000 -0.00015 0.00001 0.00007 0.00002 0.00002 0.00002 -0.00002 0.00007 -0.00002 0.00000 0.00002 0.00009 -0.00007 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00010 -0.00003 -0.00017 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00001 0.00003 0.00006 -0.00003 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00012 -0.00003 0.00000 -0.00002 -0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00006 0.00012 0.00008 0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00006 -0.00003 -0.00005 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00047 0.00010 0.00000 0.00000 -0.00004 -0.00006 -0.00001 -0.00015 0.00002 0.00012 -0.00011 0.00000 0.00008 -0.00007 0.00006 -0.00003 -0.00013 -0.00023 -0.00015 -0.00019 0.00002 -0.00004 0.00007 0.00008 0.00004 -0.00005 -0.00013 0.00000 0.00003 0.00001 0.00001 0.00003 0.00015 0.00014 -0.00005 -0.00005 0.00000 -0.00002 0.00007 0.00011 0.00014 -0.00010 -0.00007 0.00008 -0.00011 0.00007 -0.00007 0.00031 -0.00014 0.00008 0.00000 0.00002 -0.00001 0.00028 -0.00021 0.00015 -0.00002 0.00028 -0.00002 -0.00005 -0.00006 -0.00026 0.00012 -0.00005 0.00014 -0.00015 0.00007 0.00011 -0.00012 0.00009 0.00016 -0.00012 0.00008 -0.00019 -0.00002 0.00045 -0.00005 -0.00014 0.00000 -0.00013 -0.00017 -0.00008 0.00020 -0.00013 0.00004 -0.00006 0.00023 0.00005 -0.00036 0.00012 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0.00291 0.00271 0.00270 0.00087 0.00102 0.00125 0.00140 0.00102 0.00116 0.00295 0.00271 0.00312 0.00289 0.00291 0.00268 4.83134 3.56095 3.18609 3.10499 3.06254 2.41322 2.41538 2.64394 1.88207 2.36829 2.56251 2.07200 2.37519 2.77536 2.59161 1.94639 2.58367 2.78188 1.94383 2.76380 1.92973 1.92554 2.93426 2.93960 2.10040 2.91485 2.94009 2.09203 2.08834 2.90540 2.09817 2.08398 2.88744 2.12349 2.08047 2.10078 2.92227 2.08090 2.09288 1.64118 1.86026 1.77732 1.86519 1.95432 1.93733 2.05014 1.89824 2.13689 2.15278 1.98268 2.13419 2.12379 2.09094 1.97383 2.02632 2.02016 2.03316 1.96311 1.83938 1.88999 2.02078 1.84884 1.89841 2.01439 1.86724 1.94178 1.86762 1.90661 1.85784 1.93975 1.90454 1.94846 1.86308 1.94551 1.85823 1.92813 1.87308 1.98542 2.00048 1.85876 1.81834 2.14403 2.13001 2.00874 2.00234 1.90381 1.84415 1.88380 1.95422 1.87110 2.15601 2.09876 2.02809 2.11905 1.96878 2.19450 1.92262 1.90229 1.93771 1.91118 1.90117 1.88844 2.21717 1.92615 2.13959 2.10575 0.05549 -2.10478 -2.40847 1.75942 -0.24709 -0.00105 -3.10066 0.67863 -2.48787 -1.24577 2.82049 0.79134 2.06858 -0.14834 -2.17750 0.01265 3.12420 2.96683 -0.20481 0.23865 -2.93048 2.89525 -0.27388 2.08509 -0.01214 -2.09061 -0.60114 -2.69837 1.50634 -2.69159 -0.49934 1.50233 1.11369 -2.97725 -0.97557 -1.30016 0.82606 2.88142 0.81608 2.94230 -1.28552 2.92150 -1.23546 0.81989 -0.05989 3.10828 -2.24125 0.92691 1.96350 -1.15152 2.75812 0.70817 -1.34100 0.68240 -1.36754 2.86647 -1.34005 2.89319 0.84402 -2.83934 1.32546 -0.67528 -0.76383 -2.88222 1.40023 1.24079 -0.87760 -2.87834 -0.64331 2.52806 1.43169 -1.68012 -2.82904 0.34234 -2.99033 0.19541 -0.84205 2.34369 1.18215 -1.91530 0.47375 -2.69144 2.56562 -0.59957 -1.65551 1.46248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000038 0.007734 0.002025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.542360e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 5 5 6 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 20 20 23 23 23 2 20 7 8 9 19 21 22 39 22 24 40 24 15 19 31 21 23 34 18 35 36 20 21 25 17 18 26 27 19 28 29 22 30 32 33 24 37 38 2.5571 1.8844 1.686 1.6431 1.6206 1.2771 1.2782 1.3993 0.9959 1.2532 1.3561 1.0967 1.2569 1.4687 1.3713 1.03 1.3672 1.4722 1.0287 1.4627 1.0212 1.019 1.5527 1.5555 1.1115 1.5425 1.5559 1.107 1.1051 1.5375 1.1103 1.1028 1.5279 1.1236 1.101 1.1117 1.5464 1.1012 1.1075 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 1 1 1 7 7 8 22 24 15 15 19 21 21 23 18 18 35 12 12 12 20 20 21 17 17 17 18 18 26 16 16 16 19 19 28 14 14 14 16 16 22 3 3 12 1 1 1 15 15 32 4 4 13 5 5 6 13 13 13 24 24 37 10 10 11 1 2 2 2 2 2 2 5 10 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 20 7 8 9 8 9 9 39 40 19 31 31 23 34 34 35 36 36 20 21 25 21 25 25 18 26 27 26 27 27 19 28 29 28 29 29 16 22 30 22 30 30 12 17 17 15 32 33 32 33 33 13 15 15 6 18 18 24 37 38 37 38 38 11 23 23 94.0234 106.5956 101.8262 106.8735 111.9625 111.0039 117.4652 108.7683 122.4182 123.3541 113.5938 122.2775 121.6826 119.8096 113.053 116.1052 115.7345 116.4905 112.4664 105.3768 108.2891 115.7916 105.9521 108.763 115.4169 106.9815 111.2625 107.0041 109.2314 106.4549 111.1342 109.1097 111.6392 106.7404 111.4851 106.475 110.4535 107.3261 113.7555 114.6174 106.5043 104.1954 122.8465 122.0268 115.1035 114.7121 109.092 105.6563 107.9332 111.9938 107.1888 123.5342 120.2536 116.1931 121.4156 112.7822 125.7536 110.1418 108.9961 111.0182 109.4969 108.9499 108.2022 127.0285 110.375 122.5809 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 20 20 20 2 2 2 39 39 40 40 19 19 19 31 31 31 15 15 31 31 23 23 34 34 21 21 21 34 34 34 35 35 35 36 36 36 12 12 12 21 21 21 25 25 25 12 12 20 20 25 25 18 18 18 26 26 26 27 27 27 17 17 17 26 26 26 27 27 27 16 16 28 28 29 29 14 14 16 16 30 30 13 13 37 37 38 1 1 1 1 1 1 5 5 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 2 2 2 20 20 20 22 22 24 24 15 15 15 15 15 15 19 19 19 19 21 21 21 21 23 23 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 7 8 9 15 32 33 6 18 11 23 20 21 25 20 21 25 3 17 3 17 4 15 4 15 24 37 38 24 37 38 16 22 30 16 22 30 1 32 33 1 32 33 1 32 33 4 13 4 13 4 13 19 28 29 19 28 29 19 28 29 14 22 30 14 22 30 14 22 30 3 12 3 12 3 12 5 6 5 6 5 6 10 11 10 11 10 120.6203 3.1608 -120.6135 -138.0215 100.7826 -14.1643 -0.0616 -177.6645 38.8712 -142.5422 -71.3464 161.6375 45.3909 118.5461 -8.4699 -124.7166 0.7217 178.9991 169.9898 -11.7328 13.722 -167.8716 165.8432 -15.7505 119.551 -0.597 -119.6869 -34.2849 -154.4329 86.4772 -154.2405 -28.6444 86.0621 63.7977 -170.6061 -55.8997 -74.5029 47.3259 165.0818 46.7304 168.5592 -73.6849 167.3727 -70.7985 46.9574 -3.4438 178.0941 -128.4086 53.1292 112.4785 -65.9837 158.1105 40.6753 -76.734 39.1862 -78.249 164.3417 -76.7035 165.8613 48.452 -162.6741 75.9589 -38.6928 -43.7623 -165.1292 80.219 71.0975 -50.2695 -164.9212 -37.0052 144.7018 81.8624 -96.4306 -162.2469 19.46 -171.383 11.1379 -48.3174 134.2035 67.674 -109.8051 26.9753 -154.3637 146.8204 -34.5187 -95.0201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 370.25169999999986 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3.921298 4.486333 5.993018 7.473743 6.164359 7.190959 6.943883 8.055168 1.371350 4.905890 4.931369 2.500507 2.540330 1.537457 3.926188 0.000000 1.884370 3.281126 3.247482 3.654752 7.368854 9.121648 4.392353 3.039721 4.346422 4.173903 5.796931 2.512156 3.071789 8.015526 1.552691 5.723183 4.562132 7.033951 3.201512 0.000000 3.272464 4.865058 4.324099 1.278180 6.990231 8.925315 5.159902 4.747391 6.259203 3.743934 4.537216 2.405876 1.367193 8.454923 1.555478 5.976207 4.799846 7.350410 3.710338 2.632878 0.000000 8.491267 10.872810 5.429824 7.280381 1.399257 1.253157 11.867027 10.883520 11.429381 11.341321 11.889406 5.646060 9.125642 2.409360 7.073567 2.595380 3.328556 1.527888 4.791108 7.889095 7.776043 0.000000 4.470254 5.097236 6.714597 2.866011 9.199477 11.210380 4.585905 5.091579 6.651676 2.385548 2.462611 4.875548 1.472210 10.906029 3.863771 8.428915 7.246599 9.787838 6.186833 4.393052 2.480103 10.099856 0.000000 4.350242 4.366126 7.544955 4.042120 10.220652 12.307010 3.428915 4.643067 5.848548 1.356118 1.256859 5.779468 2.475240 11.931638 4.691420 9.457379 8.171121 10.774794 7.079710 4.733093 3.541363 11.150720 1.546440 0.000000 3.826684 5.140845 2.699381 3.123012 6.868547 8.417870 5.978757 4.469453 6.381561 4.902499 6.354995 2.101684 2.809668 7.335462 1.111472 4.985591 4.169764 6.499131 2.709347 2.143553 2.183364 7.278048 4.249891 5.191425 0.000000 6.721152 8.663587 2.424009 6.281871 4.002062 4.468006 9.904571 8.289912 9.250189 9.453796 10.622436 3.915397 7.358170 2.572807 4.979211 1.107045 2.145316 2.157310 2.584774 5.556498 6.189626 3.496221 8.654559 9.628345 4.844057 0.000000 7.202801 9.330170 3.326142 5.739110 3.098150 3.672990 10.351957 9.000948 10.121364 9.547896 10.411354 3.913111 7.189701 2.819674 5.102822 1.105082 2.199292 2.185156 2.945467 6.094460 5.950478 2.774979 8.324144 9.487294 4.982954 1.771955 0.000000 5.159931 7.470687 2.898389 5.216408 3.199522 4.752917 8.584742 7.590157 7.929187 8.435551 9.291564 2.986205 6.604189 4.016894 4.323518 2.175666 1.110308 2.732001 2.140080 4.695756 5.324992 3.515357 7.728803 8.486689 4.785326 2.595988 3.094806 0.000000 5.466747 7.888994 3.346433 4.179240 2.479894 4.422270 8.748284 7.962689 8.639531 8.135550 8.701289 2.560945 5.982520 4.389357 4.022435 2.202279 1.102777 3.035335 2.195873 4.925617 4.620958 3.221686 6.955017 7.942437 4.460360 3.070194 2.496631 1.772961 0.000000 7.451062 9.684151 4.393901 7.256558 2.698794 3.066111 10.872585 9.714702 10.022762 10.718536 11.559334 5.097918 8.767012 2.173953 6.449667 2.162592 2.682550 1.123608 4.008484 6.884889 7.464872 2.106877 9.899250 10.753350 6.700229 2.594029 3.071460 2.322215 3.175051 0.000000 3.739654 6.065569 3.253158 2.048179 4.671792 6.676067 6.715899 6.145635 7.084407 5.876817 6.468241 1.029998 3.728957 6.409715 2.104526 3.965467 2.635575 5.169983 2.109524 3.219693 2.366385 5.498861 4.693809 5.660334 2.848009 4.431973 4.086342 3.172492 2.291562 5.240736 0.000000 2.473885 3.802268 2.600463 4.447869 7.104787 8.691922 5.158163 3.485774 4.539483 5.212283 6.878921 2.651219 4.116440 7.343169 2.162328 5.209390 4.174222 6.454636 2.841422 1.100958 3.539976 7.465928 5.474191 5.827500 2.516031 4.891974 5.714464 4.186075 4.760501 6.242328 3.529128 0.000000 2.432583 2.818678 3.948938 4.234970 8.411176 10.105062 3.921607 2.120024 4.050092 3.655143 5.608795 3.465685 2.990300 8.875367 2.222542 6.618522 5.564379 7.981844 4.122944 1.111723 3.035347 8.886565 4.282837 4.468551 2.423684 6.351963 6.922896 5.746005 5.953702 7.875164 4.171375 1.780855 0.000000 3.386118 3.725313 5.321693 3.233683 8.939187 10.797622 3.826346 3.272266 5.315214 2.128580 3.800889 4.020349 1.028701 10.003560 2.631880 7.573758 6.465660 9.009960 5.129840 2.740816 2.079849 9.625047 2.100406 2.555222 2.830730 7.550803 7.603865 6.883332 6.497828 9.067997 4.295122 3.777293 2.316904 0.000000 9.856517 11.997359 5.992117 9.091685 3.880652 2.333817 13.209123 11.787578 12.430201 12.799408 13.683764 7.056136 10.610181 1.021163 8.337374 3.377114 4.699165 2.120545 5.873510 8.981525 9.333051 2.494711 11.765556 12.810005 8.301453 3.585671 3.606348 4.801242 5.090600 2.713034 7.222203 8.323508 9.863628 10.945929 0.000000 8.914688 10.850439 4.780202 8.603835 4.511843 3.733178 12.173722 10.520676 11.236256 11.876190 13.011734 6.293259 9.809053 1.018964 7.421180 2.789810 4.128291 2.114722 4.974132 7.890423 8.613581 3.343942 11.083763 12.050780 7.292869 2.459471 3.266289 4.195193 4.855952 2.529962 6.691828 7.116268 8.686779 10.002148 1.734738 0.000000 4.676201 5.714323 6.867314 2.412449 8.664517 10.742937 5.202856 5.905945 7.183391 3.255178 2.664518 4.797540 2.106041 10.698494 4.081906 8.236926 7.014290 9.509558 6.151788 4.787554 2.551672 9.666041 1.101186 2.177340 4.613700 8.599714 8.109736 7.495773 6.567209 9.622199 4.387679 5.833638 4.912387 2.957466 11.502423 10.970512 0.000000 5.484231 5.903760 7.302528 3.561558 9.849762 11.773643 5.333853 5.683851 7.497467 2.932962 2.940120 5.597069 2.136214 11.460593 4.548251 9.006556 7.940222 10.411664 6.851158 5.186817 3.210716 10.706950 1.107459 2.174915 4.704108 9.210191 8.788081 8.521805 7.646312 10.617513 5.444892 6.239145 4.951389 2.647163 12.317725 11.642341 1.789123 0.000000 8.480482 10.995795 6.348165 6.813118 0.995936 2.376257 11.755383 11.206825 11.629408 11.124949 11.285214 5.811993 8.943703 4.366287 7.250977 3.878907 3.949167 3.297029 5.384379 8.182225 7.589330 1.961262 9.675056 10.718546 7.647474 4.951584 3.894315 4.141424 3.283357 3.568320 5.321710 7.988846 9.226602 9.597398 4.391447 5.283257 9.051751 10.301098 0.000000 3.658052 2.540667 7.466418 5.232854 10.852252 12.886568 1.384499 3.026450 3.940502 1.096670 2.777131 6.126583 3.436068 12.158695 4.921685 9.765352 8.459459 11.057020 7.244212 4.268482 4.383662 11.664728 3.354378 2.153210 5.423695 9.747850 9.994702 8.574107 8.471762 10.879921 6.284200 5.218658 3.746272 2.867198 13.089554 12.117320 4.085023 4.004383 11.478107 0.000000 0.3612918 0.0722605 0.0649186 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= 266 266 266 267 267 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 85628 LenC2= 12714 LenP2D= 37980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.68D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 260 260 260 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2025.33075218296 -2024.58265124287 0.748100940087 -2023.45651603624 1.126135206630 -2025.82648446442 -2.369968428178 -2026.23504221468 -0.408557750259 -2026.21504574694 0.019996467737 -2026.29282773118 -0.077781984240 -2026.30044708518 -0.007619353994 -2026.30084612463 -0.000399039451 -2026.30098024399 -0.000134119367 -2026.30098355565 -0.000003311656 -2026.30109266478 -0.000109109134 -2026.30109154797 0.000001116818 -2026.30109327514 -0.000001727172 -2026.30109332889 -0.000000053753 -2026.30109339276 -0.000000063870 -2026.30109339514 -0.000000002381 -2026.30109339553 -0.000000000391 -2026.30109339555 -0.000000000018 -2026.30109339550 0.000000000051 -2026.30109340 20 2.021925316058e+03 -9.758604760434e+03 3.232327328696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.86141670e+00 -4.19817670e+00 -2.79989372e-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 16 16 8 8 8 8 8 8 8 8 8 7 7 7 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 0.039198217 -0.079324384 0.050140042 0.018880476 -0.029865711 0.004220338 -0.001814325 0.011942483 -0.057318307 0.010477589 -0.031175570 0.038704322 -0.017911817 0.010180591 0.027020524 0.022806863 -0.029821590 -0.012940033 -0.138658468 -0.045422986 -0.108713431 0.124975675 0.101457880 -0.082785246 -0.045858819 0.051920633 0.160856777 0.011649286 0.017437615 -0.006219404 -0.033790640 -0.031722657 0.015900154 0.012890675 0.001787980 -0.007129446 0.013956371 -0.007554849 -0.004329860 0.009028216 0.007721048 -0.006961918 0.002408592 0.002857447 0.001440804 -0.007199063 -0.004974560 0.000364534 0.004331543 0.003078475 -0.000593888 0.005690636 0.000767344 -0.002520937 -0.009310145 -0.012725383 0.053865090 -0.003178521 0.008032695 -0.018151225 -0.020467618 0.026598861 -0.035512555 -0.007668663 0.019932992 -0.011429557 0.008067770 0.012003640 -0.005146786 0.012442278 0.006312079 -0.005455254 0.002840367 0.002329363 -0.007965278 0.000070442 0.005012608 -0.001795292 0.004660484 -0.001177180 -0.002381870 -0.000875682 0.002022949 0.007511350 0.001789663 -0.004617478 0.005683448 -0.012788806 0.001024407 0.012168815 -0.003048274 -0.002507340 0.004681393 0.004584109 0.002159967 -0.003828728 -0.006876196 -0.000363918 -0.005537475 -0.000321706 0.006746682 0.000518807 0.012415782 -0.004442199 0.003504947 -0.003894715 0.006431832 -0.010634806 0.000849692 -0.006294795 0.002638377 -0.005674847 -0.008411620 -0.002372972 0.002352001 -0.011538794 0.002572517 -0.007028421 0.004181444 0.007932029 0.160856777 0.032807759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2026.46830690712 -2026.46835628057 -0.000049373448 -2026.46835173986 0.000004540712 -2026.46835678006 -0.000005040207 -2026.46835695828 -0.000000178222 -2026.46835703994 -0.000000081655 -2026.46835706003 -0.000000020094 -2026.46835706078 -0.000000000749 -2026.46835706131 -0.000000000526 -2026.46835706136 -0.000000000055 -2026.46835706133 0.000000000034 -2026.46835706 11 2.018947243575e+03 -9.668060303060e+03 3.188767917462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V -88.189880 -87.980695 -18.764725 -18.721080 -18.665153 -18.664768 -18.662875 -18.662142 -18.657261 -18.648349 -18.647188 -13.941922 -13.939250 -13.918340 -9.988373 -9.923932 -9.922548 -9.917247 -9.897711 -9.874855 -9.851553 -9.835019 -9.832358 -9.832008 -7.779529 -7.579748 -5.799432 -5.799063 -5.795689 -5.602473 -5.600191 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105.853519 105.842596 105.852192 105.845157 105.844348 105.843091 495.011741 495.120836 2.018947243575D+03 PT20963S 2017-04-11T19:02:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O O O O N N N 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 -0.008976 1.003349 -0.246656 -0.244138 -0.396857 -0.196972 -0.615753 -0.610435 -0.613301 -0.347320 -0.247811 -0.368365 -0.338390 -0.541330 -0.222618 -0.399984 -0.574942 -0.193899 0.224457 -0.651293 0.230595 0.126621 -0.465220 0.199958 0.265154 0.232194 0.252898 0.245010 0.242932 0.233388 0.338657 0.317186 0.254447 0.317348 0.253324 0.260742 0.279995 0.242912 0.372956 0.390138 -1.00000 -18.66477 -18.66288 -18.66214 -18.65726 -18.64835 -18.64719 -13.94192 -13.93925 -13.91834 -9.98837 -9.92393 -9.92255 -9.91725 -9.89771 -9.87486 -9.85155 -9.83502 -9.83236 -9.83201 -7.77953 -7.57975 -5.79943 -5.79906 -5.79569 -5.60247 -5.60019 -5.58864 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74113 1.22722 0.97923 1.00812 1.08134 0.91910 1.79225 1.80760 1.79226 0.21369 0.21053 0.21288 0.59051 0.80158 0.60583 0.60971 0.93415 0.50296 0.74111 1.22729 0.97798 1.00641 1.18367 0.52066 1.79680 1.79613 1.79558 0.21035 0.20927 0.20884 0.68042 0.68557 0.68524 0.52967 0.37470 0.31904 1.13250 0.85922 0.96917 0.86107 1.29647 1.04590 1.03876 0.46414 0.32453 0.30749 1.13250 0.85924 0.96761 0.86606 1.22070 1.11754 1.04443 0.42744 0.32951 0.35431 1.13237 0.85936 0.95522 0.88812 1.18450 1.10862 1.15110 0.40788 0.33180 0.38745 1.13254 0.85917 0.97598 0.85068 1.06414 1.17578 1.13669 0.24190 0.40408 0.41502 1.13272 0.85909 0.96353 0.99418 0.97948 1.09517 1.22789 0.39676 0.41484 0.53739 1.13286 0.85895 0.97716 1.01375 1.19479 1.23108 0.83077 0.50379 0.52320 0.29977 1.13288 0.85890 0.98220 1.01209 1.20969 0.90283 1.14199 0.50099 0.33453 0.46394 1.13226 0.85955 0.93695 0.87839 1.25344 1.03502 1.18221 0.50795 0.22384 0.47940 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0.87096 0.93906 0.07806 0.13530 0.19620 1.17466 0.81413 0.80538 0.21321 0.83632 0.80651 0.78330 0.12841 0.09765 0.12803 0.50667 0.22608 0.50633 0.24654 0.51194 0.26539 0.50763 0.27717 0.51196 0.23770 0.50784 0.28364 0.47562 0.17993 0.50695 0.17722 0.49483 0.19308 0.47794 0.15592 0.49305 0.20430 0.50067 0.22206 0.50312 0.22372 0.51015 0.25484 0.47319 0.14884 0.40545 0.17511 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 S S O O O O O O O O O N N N 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 -0.030097 1.051263 -0.299247 -0.319340 -0.406410 -0.255976 -0.601047 -0.566114 -0.540041 -0.489007 -0.261738 -0.386489 -0.347571 -0.649786 -0.132682 -0.371961 -0.540875 -0.101637 0.228301 -0.746885 0.198851 0.166645 -0.445682 0.212389 0.267246 0.247136 0.222668 0.215200 0.250340 0.208514 0.344449 0.315837 0.312088 0.366147 0.302653 0.277271 0.273167 0.235007 0.377969 0.419444 -1.00000 6.14634960e+00 -1.80083119e+00 -5.72475389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.6225 -4.5773 -1.4551 16.3441 -276.8717 -194.2532 -168.0707 24.8067 27.5113 1.0384 -63.8065 18.8120 44.9945 24.8067 27.5113 1.0384 478.5927 -161.2968 -16.2324 234.6432 -4.4283 -77.6374 99.4775 -56.8638 -34.9511 -26.5918 -21169.3214 -3306.1721 -881.4061 1360.5807 483.5276 825.0826 -100.7646 88.9873 -39.0157 -3717.9445 -3019.8357 -670.8300 -44.2225 218.6721 170.8841 0 -2026.4683571 6.576E-9 4.613E-5 -47.438562,13.9862762,33.4522857,18.4431608,20.4539673,0.7720255 C01 [X(C10H16N3O9S2)] 5.4826488 -1.5162023 -0.4400267 @ -0.000107728 0.000062327 -0.000045393 0.000177401 0.000001199 0.000020404 0.000001917 -0.000071169 0.000044977 -0.000021816 0.000003634 -0.000000462 0.000057640 0.000049436 -0.000017944 0.000095995 0.000001717 0.000017326 -0.000041832 -0.000095766 0.000038375 0.000010832 0.000003803 -0.000045624 -0.000023005 0.000028211 0.000027679 0.000016354 -0.000045955 0.000032945 0.000012194 0.000003551 0.000010837 -0.000038412 0.000026080 0.000023524 -0.000074889 -0.000089091 0.000085422 -0.000064822 -0.000049246 0.000051598 0.000108445 -0.000015810 0.000011139 0.000007497 -0.000017232 0.000043037 0.000022109 0.000009626 -0.000008889 0.000058710 0.000072218 -0.000049857 0.000039080 0.000110882 -0.000091111 -0.000006074 -0.000013344 -0.000050272 0.000003340 0.000010345 -0.000018834 -0.000182569 -0.000087915 -0.000015126 0.000064867 0.000099840 -0.000048474 -0.000067624 0.000005532 0.000007534 -0.000006108 0.000041696 -0.000003472 0.000003816 -0.000003163 -0.000009322 -0.000005556 -0.000006524 -0.000008924 -0.000002537 -0.000026901 0.000007969 -0.000014379 -0.000004803 -0.000002324 -0.000020084 0.000005233 0.000019527 -0.000011895 -0.000013992 0.000001774 0.000014345 -0.000008950 0.000034873 0.000006138 -0.000018291 0.000023209 0.000035930 0.000022762 -0.000021526 0.000017134 -0.000007251 -0.000012417 0.000017591 0.000012381 0.000000603 -0.000017468 -0.000023005 -0.000015537 -0.000036571 0.000000618 -0.000005197 0.000007860 -0.000007339 -0.000009303 -0.000035825 0.000034655 -0.000022744 370.25169999999986 AuxInfo=1/0/N:16,17,23,20,18,15,19,24,21,22,14,13,12,3,10,11,4,5,6,1;7,8,9,2/E:;(1,2,3)/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1,20.1;1.1,2.1,3.1,4.3/rA:40S1S3O1O1OO1O1O1O1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;;;;s12;;s16;s14s16;s3s12s17;s1s15;s4s13s15;s5s6s18;s13;s10s11s23;s15;s16;s16;s17;s17;s18;s12;s20;s20;s13;s14;s14;s23;s23;s5;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000000747 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H16N3O9S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.25169999999986 -1 1 AuxInfo=1/0/N:16,17,23,20,18,15,19,24,21,22,14,13,12,3,10,11,4,5,6,1;7,8,9,2/E:;(1,2,3)/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1,20.1;1.1,2.1,3.1,4.3/rA:40S1S3O1O1OO1O1O1O1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;;;;s12;;s16;s14s16;s3s12s17;s1s15;s4s13s15;s5s6s18;s13;s10s11s23;s15;s16;s16;s17;s17;s18;s12;s20;s20;s13;s14;s14;s23;s23;s5;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20374.inp" -scrdir="/scratch/" chk=000000747-Freq.chk nprocshared=8 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 000000747 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 32 32 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 2 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 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| 0.000310 0.000082 0.093780 0.027160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.784650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.8767938035 288 664 288 101 101 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 40 40 40 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 0 370.25169999999986 AuxInfo=1/0/N:16,17,23,20,18,15,19,24,21,22,14,13,12,3,10,11,4,5,6,1;7,8,9,2/E:;(1,2,3)/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1,20.1;1.1,2.1,3.1,4.3/rA:40S1S3O1O1OO1O1O1O1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;;;;s12;;s16;s14s16;s3s12s17;s1s15;s4s13s15;s5s6s18;s13;s10s11s23;s15;s16;s16;s17;s17;s18;s12;s20;s20;s13;s14;s14;s23;s23;s5;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.557100 0.000000 4.689057 6.382012 0.000000 3.966320 5.854913 4.817976 0.000000 7.758867 10.239257 5.403531 6.342363 0.000000 9.741162 12.124677 6.567673 8.376709 2.314369 0.000000 3.441559 1.686049 7.632066 6.016079 11.089409 13.111211 0.000000 3.310668 1.643059 5.892581 5.936615 10.394375 12.114921 2.759451 0.000000 3.401603 1.620621 7.110542 7.169823 10.851103 12.676114 2.725429 2.789668 0.000000 3.911609 3.301266 7.202129 4.587514 10.525597 12.536346 2.455743 3.406081 4.835515 0.000000 5.114459 5.094807 8.619470 4.786936 10.864523 13.027945 3.866518 5.626847 6.419332 2.339151 0.000000 3.457004 5.628989 2.326229 2.608737 5.040055 6.851164 6.484707 5.522983 6.619961 5.763336 6.720716 0.000000 3.605862 4.464035 5.311904 2.331038 8.355278 10.269624 4.457822 4.218162 6.017567 2.602497 3.622904 3.671189 0.000000 8.960636 11.049053 4.984101 8.297329 3.667806 2.732078 12.279720 10.795189 11.508317 11.872018 12.840601 6.160239 9.708163 0.000000 2.899664 4.604913 2.875704 2.461028 6.497714 8.265294 5.394863 4.289979 5.812282 4.499161 5.767910 1.468723 2.483166 7.397863 0.000000 6.707450 8.860993 2.903798 5.846853 2.936820 3.674099 9.979660 8.630170 9.505195 9.434105 10.372371 3.699517 7.241049 2.480130 4.967363 0.000000 5.309367 7.602070 2.465201 4.645292 3.009195 4.562902 8.641844 7.558078 8.264200 8.182846 9.028354 2.456289 6.108410 3.861722 3.856712 1.542517 0.000000 7.804305 10.034447 4.291901 7.102531 2.438869 2.478375 11.179971 9.929854 10.524241 10.787803 11.620034 5.040345 8.655061 1.462691 6.387049 1.555950 2.619269 0.000000 4.315701 6.394045 1.277081 3.921298 4.486332 5.993017 7.473744 6.164359 7.190959 6.943883 8.055168 1.371350 4.905889 4.931369 2.500507 2.540330 1.537456 3.926188 0.000000 1.884371 3.281126 3.247482 3.654753 7.368854 9.121648 4.392353 3.039721 4.346422 4.173903 5.796931 2.512156 3.071789 8.015527 1.552691 5.723183 4.562132 7.033952 3.201512 0.000000 3.272465 4.865059 4.324098 1.278180 6.990231 8.925314 5.159903 4.747390 6.259203 3.743934 4.537217 2.405876 1.367192 8.454922 1.555478 5.976207 4.799845 7.350410 3.710338 2.632878 0.000000 8.491268 10.872811 5.429824 7.280381 1.399257 1.253156 11.867028 10.883520 11.429382 11.341321 11.889407 5.646060 9.125642 2.409359 7.073567 2.595380 3.328557 1.527887 4.791108 7.889096 7.776043 0.000000 4.470254 5.097235 6.714596 2.866011 9.199476 11.210380 4.585905 5.091578 6.651676 2.385547 2.462611 4.875548 1.472210 10.906028 3.863771 8.428914 7.246598 9.787838 6.186833 4.393051 2.480103 10.099856 0.000000 4.350242 4.366125 7.544954 4.042120 10.220652 12.307010 3.428915 4.643066 5.848548 1.356117 1.256859 5.779468 2.475239 11.931638 4.691420 9.457378 8.171120 10.774795 7.079710 4.733093 3.541363 11.150720 1.546440 0.000000 3.826684 5.140845 2.699381 3.123012 6.868547 8.417870 5.978757 4.469452 6.381561 4.902499 6.354995 2.101685 2.809668 7.335462 1.111472 4.985591 4.169764 6.499132 2.709348 2.143552 2.183364 7.278048 4.249891 5.191425 0.000000 6.721153 8.663587 2.424009 6.281871 4.002063 4.468006 9.904572 8.289912 9.250190 9.453796 10.622437 3.915397 7.358169 2.572808 4.979211 1.107046 2.145317 2.157310 2.584774 5.556498 6.189625 3.496221 8.654558 9.628345 4.844058 0.000000 7.202801 9.330170 3.326142 5.739110 3.098150 3.672989 10.351957 9.000947 10.121364 9.547896 10.411354 3.913111 7.189700 2.819674 5.102822 1.105082 2.199293 2.185155 2.945467 6.094460 5.950478 2.774979 8.324144 9.487294 4.982955 1.771956 0.000000 5.159932 7.470687 2.898390 5.216407 3.199522 4.752917 8.584743 7.590157 7.929188 8.435551 9.291565 2.986205 6.604188 4.016894 4.323518 2.175665 1.110308 2.732002 2.140080 4.695756 5.324991 3.515357 7.728803 8.486689 4.785326 2.595989 3.094806 0.000000 5.466747 7.888994 3.346433 4.179239 2.479894 4.422270 8.748285 7.962688 8.639532 8.135549 8.701289 2.560945 5.982519 4.389357 4.022435 2.202279 1.102777 3.035335 2.195873 4.925617 4.620957 3.221686 6.955016 7.942436 4.460360 3.070194 2.496631 1.772961 0.000000 7.451062 9.684151 4.393901 7.256558 2.698794 3.066111 10.872586 9.714702 10.022762 10.718536 11.559333 5.097917 8.767011 2.173954 6.449666 2.162591 2.682550 1.123608 4.008484 6.884889 7.464872 2.106876 9.899249 10.753349 6.700229 2.594029 3.071459 2.322215 3.175051 0.000000 3.739655 6.065570 3.253158 2.048178 4.671791 6.676066 6.715899 6.145635 7.084407 5.876816 6.468241 1.029998 3.728957 6.409715 2.104526 3.965467 2.635575 5.169983 2.109524 3.219693 2.366384 5.498861 4.693809 5.660334 2.848010 4.431973 4.086342 3.172492 2.291562 5.240736 0.000000 2.473886 3.802269 2.600462 4.447869 7.104787 8.691922 5.158163 3.485774 4.539483 5.212283 6.878921 2.651219 4.116440 7.343169 2.162328 5.209390 4.174222 6.454637 2.841422 1.100958 3.539976 7.465928 5.474191 5.827500 2.516031 4.891974 5.714464 4.186075 4.760501 6.242327 3.529128 0.000000 2.432583 2.818679 3.948938 4.234970 8.411176 10.105062 3.921608 2.120023 4.050093 3.655143 5.608795 3.465685 2.990300 8.875368 2.222543 6.618522 5.564378 7.981844 4.122944 1.111723 3.035347 8.886565 4.282837 4.468551 2.423683 6.351963 6.922897 5.746005 5.953702 7.875164 4.171375 1.780856 0.000000 3.386118 3.725312 5.321693 3.233684 8.939187 10.797622 3.826346 3.272265 5.315213 2.128579 3.800888 4.020350 1.028702 10.003561 2.631880 7.573758 6.465660 9.009960 5.129841 2.740816 2.079849 9.625047 2.100406 2.555222 2.830730 7.550803 7.603866 6.883332 6.497828 9.067997 4.295123 3.777293 2.316904 0.000000 9.856517 11.997359 5.992118 9.091684 3.880652 2.333816 13.209123 11.787578 12.430202 12.799408 13.683764 7.056135 10.610180 1.021163 8.337374 3.377114 4.699166 2.120545 5.873509 8.981525 9.333051 2.494710 11.765556 12.810005 8.301454 3.585672 3.606347 4.801242 5.090600 2.713034 7.222203 8.323508 9.863628 10.945929 0.000000 8.914688 10.850439 4.780201 8.603835 4.511844 3.733178 12.173721 10.520675 11.236256 11.876190 13.011733 6.293259 9.809053 1.018965 7.421180 2.789810 4.128291 2.114722 4.974132 7.890423 8.613581 3.343942 11.083762 12.050779 7.292869 2.459470 3.266289 4.195193 4.855952 2.529962 6.691828 7.116268 8.686778 10.002148 1.734739 0.000000 4.676202 5.714323 6.867315 2.412450 8.664517 10.742937 5.202856 5.905945 7.183392 3.255178 2.664518 4.797540 2.106041 10.698494 4.081906 8.236926 7.014290 9.509559 6.151789 4.787555 2.551672 9.666042 1.101186 2.177339 4.613700 8.599714 8.109737 7.495773 6.567209 9.622199 4.387679 5.833639 4.912387 2.957466 11.502423 10.970512 0.000000 5.484232 5.903760 7.302528 3.561558 9.849762 11.773643 5.333853 5.683851 7.497467 2.932962 2.940120 5.597069 2.136215 11.460594 4.548252 9.006556 7.940222 10.411664 6.851159 5.186818 3.210716 10.706951 1.107459 2.174915 4.704108 9.210191 8.788081 8.521806 7.646312 10.617513 5.444892 6.239145 4.951389 2.647163 12.317725 11.642341 1.789123 0.000000 8.480482 10.995795 6.348165 6.813117 0.995936 2.376258 11.755383 11.206825 11.629408 11.124948 11.285214 5.811992 8.943702 4.366286 7.250976 3.878906 3.949167 3.297028 5.384378 8.182225 7.589329 1.961262 9.675056 10.718546 7.647474 4.951584 3.894315 4.141423 3.283357 3.568319 5.321709 7.988845 9.226602 9.597398 4.391446 5.283257 9.051751 10.301098 0.000000 3.658052 2.540667 7.466418 5.232855 10.852253 12.886568 1.384499 3.026450 3.940502 1.096670 2.777131 6.126584 3.436069 12.158696 4.921685 9.765352 8.459459 11.057021 7.244213 4.268483 4.383662 11.664729 3.354378 2.153210 5.423695 9.747850 9.994703 8.574107 8.471763 10.879921 6.284201 5.218659 3.746272 2.867198 13.089555 12.117320 4.085023 4.004384 11.478107 0.000000 C10H16N3O9S2(1-) 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 0 370.25169999999986 AuxInfo=1/0/N:16,17,23,20,18,15,19,24,21,22,14,13,12,3,10,11,4,5,6,1;7,8,9,2/E:;(1,2,3)/CRV:7.3,8.3,9.3,10.3,14.1,16.1,17.1,19.1,20.1;1.1,2.1,3.1,4.3/rA:40S1S3O1O1OO1O1O1O1OO1NNNCCCCC3CC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;;;;s12;;s16;s14s16;s3s12s17;s1s15;s4s13s15;s5s6s18;s13;s10s11s23;s15;s16;s16;s17;s17;s18;s12;s20;s20;s13;s14;s14;s23;s23;s5;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612918 0.0722605 0.0649186 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= 17020 NPrTT= 85628 LenC2= 12714 LenP2D= 37980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.68D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 260 260 260 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2025.47681114093 -2025.69152630062 -0.214715159689 -2019.22339025423 6.468136046389 -2025.47841832592 -6.255028071687 -2022.78642829839 2.691990027534 -2026.22425772615 -3.437829427763 -2025.44002786673 0.784229859420 -2026.07966907003 -0.639641203304 -2026.35624650899 -0.276577438957 -2026.45135605572 -0.095109546733 -2026.46493803355 -0.013581977823 -2026.46669046331 -0.001752429765 -2026.46814365791 -0.001453194601 -2026.46824804592 -0.000104388010 -2026.46825427843 -0.000006232505 -2026.46833804452 -0.000083766093 -2026.46832798663 0.000010057892 -2026.46833918499 -0.000011198363 -2026.46833900119 0.000000183806 -2026.46833935955 -0.000000358366 -2026.46833944071 -0.000000081161 -2026.46833945670 -0.000000015987 -2026.46833945768 -0.000000000976 -2026.46833945765 0.000000000028 -2026.46833945773 -0.000000000077 -2026.46833945782 -0.000000000093 -2026.46833946 26 2.018947471486e+03 -9.668060663347e+03 3.188768058600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307142. IVT= 271966 IEndB= 271966 NGot= 2818572288 MDV= 1952333787 LenX= 1952333787 LenY= 1952250402 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047296. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 9.27D+02 1.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.10D+03 6.89D+00. 120 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 4.24D+00 3.40D-01. 120 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.69D-03 1.12D-02. 107 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.83D-06 9.21D-05. 20 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.93D-10 2.02D-06. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 7.24D-14 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.192 7.704 201.610 7.605 -13.307 160.469 583.189 73.144 424.767 -20.557 -68.249 401.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3204.500S 2017-04-13T03:00:18.000+02:00 -88.18988 -87.98070 -18.76472 -18.72108 -18.66515 -18.66477 -18.66287 -18.66214 -18.65725 -18.64835 -18.64719 -13.94191 -13.93926 -13.91834 -9.98837 -9.92393 -9.92254 -9.91725 -9.89771 -9.87485 -9.85155 -9.83502 -9.83236 -9.83200 -7.77952 -7.57975 -5.79943 -5.79906 -5.79568 -5.60248 -5.60019 -5.58865 -0.97145 -0.89001 -0.88492 -0.87637 -0.86962 -0.85775 -0.80896 -0.77194 -0.76720 -0.76194 -0.75903 -0.75568 -0.65206 -0.63292 -0.59287 -0.58486 -0.55282 -0.51707 -0.49422 -0.47907 -0.46471 -0.45348 -0.44144 -0.42160 -0.41740 -0.40281 -0.37850 -0.37204 -0.35920 -0.35596 -0.34441 -0.34291 -0.33224 -0.32710 -0.32184 -0.31430 -0.31326 -0.30564 -0.29806 -0.29798 -0.29157 -0.28485 -0.27548 -0.27317 -0.25935 -0.25737 -0.25292 -0.24960 -0.23989 -0.23530 -0.22959 -0.22104 -0.20081 -0.19868 -0.18738 -0.15886 -0.15554 -0.15277 -0.14760 -0.14285 -0.13914 -0.13747 -0.13208 -0.12879 -0.12312 -0.12124 -0.11937 -0.10734 -0.09505 -0.04439 -0.00326 0.05218 0.05470 0.06088 0.06503 0.08349 0.10255 0.11976 0.12664 0.14440 0.15516 0.16167 0.17176 0.17246 0.18230 0.18795 0.19645 0.20339 0.20908 0.21334 0.22371 0.23305 0.23931 0.24689 0.24877 0.26228 0.26435 0.26637 0.27349 0.27614 0.27904 0.28351 0.29276 0.30837 0.30895 0.32773 0.33245 0.34210 0.34669 0.35210 0.35523 0.36044 0.36701 0.37851 0.38036 0.40147 0.40829 0.40885 0.41843 0.42849 0.43624 0.44518 0.44876 0.45548 0.46236 0.46299 0.47059 0.47476 0.48781 0.49807 0.50851 0.51238 0.52111 0.52749 0.53499 0.54111 0.54269 0.55567 0.56917 0.57843 0.57963 0.58730 0.59032 0.60385 0.60721 0.60998 0.61994 0.62860 0.64646 0.66629 0.67307 0.68706 0.69201 0.69772 0.70953 0.71485 0.71944 0.72628 0.73350 0.74367 0.75539 0.76493 0.77675 0.77898 0.79051 0.80811 0.82427 0.82984 0.84254 0.84681 0.85414 0.86131 0.87054 0.87611 0.89225 0.90340 0.90583 0.91273 0.92181 0.93295 0.94256 0.94960 0.95721 0.96590 0.97777 0.99335 1.00146 1.00631 1.01083 1.02850 1.03790 1.06590 1.07267 1.08270 1.09192 1.11959 1.13012 1.14232 1.16009 1.18809 1.19354 1.21360 1.23081 1.24830 1.25622 1.28070 1.30638 1.32924 1.33723 1.37211 1.40238 1.45641 1.47858 1.50680 1.51523 1.52740 1.60184 1.63702 1.64578 1.73140 1.74553 1.75343 1.79686 1.82355 5.13102 5.13808 5.15427 5.25611 5.26467 5.32549 7.21090 7.45782 22.42508 22.48397 22.50787 22.52710 22.63691 22.66927 22.67741 22.70092 22.72753 22.74449 31.54244 31.57607 31.59682 41.49951 41.50131 41.51181 41.56460 41.57626 41.61235 41.63121 41.65278 41.66019 191.39634 191.68451 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 S S O O O O O O O O O N N N 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 -0.030174 1.051293 -0.299262 -0.319422 -0.406402 -0.255977 -0.601050 -0.566135 -0.540048 -0.489017 -0.261741 -0.386524 -0.347559 -0.649734 -0.132685 -0.371894 -0.540899 -0.101655 0.228328 -0.746720 0.199042 0.166624 -0.445794 0.212416 0.267236 0.247118 0.222645 0.215203 0.250338 0.208513 0.344442 0.315790 0.312062 0.366113 0.302644 0.277260 0.273174 0.235033 0.377966 0.419453 -1.00000 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 24 S S O O O O O O O O O N N N C C C C C C C C C C -0.030174 1.051293 -0.299262 -0.319422 -0.028436 -0.255977 -0.601050 -0.566135 -0.540048 -0.069563 -0.261741 -0.042082 0.018554 -0.069830 0.134552 0.097868 -0.075358 0.106858 0.228328 -0.118869 0.199042 0.166624 0.062413 0.212416 -1.00000 5.58115192e+00 1.08250947e+00 4.80122310e-01 2.91191658e+02 7.70424061e+00 2.01609637e+02 7.60475668e+00 -1.33074688e+01 1.60468620e+02 -9.0750 -3.9420 -2.9853 -0.0020 0.0005 0.0014 9.0585 14.8874 22.3236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6668 14.7442 22.3188 35.7594 37.3020 45.6025 53.7575 63.4699 73.2476 81.4198 92.9487 101.4025 114.7848 129.3774 146.9557 160.9476 172.7416 184.5356 206.8422 215.9186 226.8277 238.9433 246.9728 261.6869 296.6974 305.1987 317.7850 325.6158 337.4863 353.4132 396.7612 403.2160 422.7575 435.6980 475.0139 487.9618 507.3476 528.4461 550.1540 566.7456 577.8037 604.7161 622.7851 628.0384 638.7797 678.6652 682.4675 695.7646 710.7492 724.8034 768.9566 780.5789 806.6265 821.2379 845.6242 881.0075 897.5283 916.9372 945.0174 975.4478 983.8538 1017.3412 1034.3568 1051.2974 1063.3846 1077.3642 1109.2997 1127.6200 1133.2821 1148.5713 1171.4779 1188.6786 1195.4691 1214.7139 1230.1291 1234.9004 1242.4385 1251.6235 1269.2462 1280.7684 1296.0037 1310.7457 1320.6211 1326.4564 1350.9637 1371.2073 1378.8755 1445.7741 1455.0848 1457.9986 1470.2565 1477.3273 1500.9559 1593.4846 1596.1762 1615.0462 1624.1592 1656.1190 1997.3547 2818.1231 2936.4909 2962.2372 2973.9941 2994.6948 2999.0356 3055.2662 3078.7105 3087.1152 3102.1385 3428.0261 3460.0813 3508.4011 3509.0743 3655.0447 6.0290 6.4375 9.5280 6.6649 10.3620 14.5603 8.9632 5.9256 8.1688 9.1692 4.9229 12.1579 6.8118 5.5217 5.2754 14.8063 3.7517 5.3192 5.1654 3.2446 4.3908 6.6862 1.6025 11.2075 5.3372 4.5612 4.4119 2.8704 14.9354 3.8448 5.3260 7.8558 1.8725 2.2497 7.2283 4.1650 4.9741 3.4276 3.3598 4.2461 2.9593 2.3811 3.1485 3.6501 5.2977 6.0245 3.7235 1.5573 1.7658 1.5680 3.3793 3.1890 7.6419 2.1097 3.7424 2.3803 3.2397 13.7032 4.2329 2.2924 2.4923 2.3244 2.6448 2.9596 3.2286 3.4937 2.0011 1.1675 1.5142 1.2535 1.4847 1.6792 1.9096 1.7279 1.4823 1.5883 1.4450 1.2058 1.6929 1.2660 1.3434 1.4502 1.2775 1.4767 1.7357 1.4344 1.8289 1.0949 1.0951 1.0903 1.0977 2.4089 1.9399 5.3187 1.4942 6.3822 8.3740 3.6065 1.1239 1.0779 1.0702 1.0816 1.0662 1.0673 1.0610 1.0965 1.0989 1.0921 1.0942 1.0773 1.0769 1.0531 1.0551 1.1009 0.0002 0.0008 0.0028 0.0050 0.0085 0.0178 0.0153 0.0141 0.0258 0.0358 0.0251 0.0737 0.0529 0.0545 0.0671 0.2260 0.0660 0.1067 0.1302 0.0891 0.1331 0.2249 0.0576 0.4522 0.2768 0.2503 0.2625 0.1793 1.0023 0.2829 0.4940 0.7525 0.1972 0.2516 0.9609 0.5843 0.7544 0.5640 0.5991 0.8036 0.5821 0.5130 0.7195 0.8483 1.2736 1.6349 1.0218 0.4442 0.5256 0.4853 1.1773 1.1448 2.9295 0.8383 1.5767 1.0885 1.5376 6.7881 2.2272 1.2851 1.4214 1.4174 1.6672 1.9272 2.1510 2.3892 1.4508 0.8746 1.1458 0.9743 1.2005 1.3979 1.6080 1.5021 1.3215 1.4271 1.3142 1.1130 1.6068 1.2236 1.3294 1.4680 1.3127 1.5308 1.8664 1.5890 2.0488 1.3484 1.3661 1.3656 1.3981 3.0976 2.5750 7.9571 2.2430 9.8082 13.0149 5.8279 2.6418 5.0437 5.4372 5.5920 5.5563 5.6398 5.6223 6.0306 6.1368 6.1325 6.2039 7.4587 7.5959 7.6373 7.6546 8.6652 1.4472 0.7737 1.3961 0.2551 0.3601 3.2075 0.1681 3.4988 0.2981 3.3793 4.8853 4.3395 1.9181 7.7460 4.0617 0.8895 5.2468 3.7563 2.4421 33.1197 17.3561 6.4611 16.7730 4.0788 30.1441 3.4442 6.7483 24.2298 33.6979 25.5805 87.6255 41.2216 135.1647 102.2824 145.7257 39.5025 19.6180 28.3299 11.6036 17.3593 3.4686 51.6384 58.5174 34.1804 37.0063 195.2765 32.7218 177.7209 13.6417 74.2895 18.9932 120.0852 181.3433 1.1925 15.6545 13.6082 16.6988 145.6263 20.3753 8.8274 1.2193 1.4598 0.8869 237.7280 22.4717 3.0554 3.3130 387.4751 69.0558 3.5949 19.8512 166.9969 7.7167 203.9069 4.1338 13.9688 8.8865 15.5766 14.6615 26.8245 1.6243 7.5330 41.2229 1.6266 19.8748 74.4825 1.2778 23.0190 16.4731 43.7655 16.4241 752.6641 128.3396 296.7379 139.4209 124.7785 541.1619 184.1730 2039.0644 71.2150 2.7234 18.6162 12.1712 44.9727 23.6408 5.7146 28.5218 3.9579 2.1617 158.6569 68.3843 12.0625 16.1940 11.3462 16 16 8 8 8 8 8 8 8 8 8 7 7 7 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 -0.06 -0.04 -0.03 -0.07 0.03 0.01 0.00 -0.09 -0.03 0.07 -0.09 -0.06 -0.04 -0.06 -0.07 -0.04 0.18 0.05 -0.05 0.07 0.05 -0.04 0.01 0.00 -0.14 0.04 0.00 0.04 0.04 0.04 0.06 0.06 0.06 0.02 -0.13 -0.08 0.07 -0.03 -0.01 0.07 0.24 0.17 0.02 -0.09 -0.06 0.00 0.04 0.02 0.02 -0.15 -0.05 0.06 0.08 0.09 0.01 -0.12 -0.05 -0.02 -0.07 -0.05 0.06 -0.07 -0.05 -0.01 0.08 0.02 0.09 0.00 0.01 0.06 0.04 0.04 0.04 -0.10 -0.06 0.06 0.09 0.08 -0.10 0.11 -0.06 0.10 -0.25 0.06 -0.02 -0.22 -0.17 0.15 0.00 0.14 0.02 -0.14 -0.09 -0.04 -0.09 -0.07 -0.01 -0.05 -0.03 0.06 -0.01 0.00 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