Gaussian 09 GINC-KIMIK2034 CBGUSER 000168167 EM64L-G09RevD.01 8-Sep-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 336.2385999999998 0 1 AuxInfo=1/0/N:22,23,24,15,16,12,13,20,21,14,11,18,19,17,8,9,10,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7)(12,13)(16,17)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:40SO1O1OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s8;s12s14;s13s14;s7s9s10;s4s9;s5s10;s18s19;s6s8;s21;s4;s5;s12;s13;s7;s15;s16;s8;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29085.inp" -scrdir="/scratch/" chk=000168167.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 000168167 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 19 20 21 22 22 22 23 23 23 24 24 24 2 3 7 11 18 23 19 24 21 17 27 14 21 30 17 18 17 19 12 13 15 25 16 26 15 16 28 29 20 20 31 22 32 33 34 35 36 37 38 39 40 1.4582 1.458 1.723 1.7459 1.3698 1.4229 1.3697 1.4228 1.2267 1.4381 1.0284 1.3953 1.4013 1.0179 1.3417 1.3493 1.3416 1.3492 1.3949 1.3949 1.395 1.0866 1.3949 1.0863 1.3949 1.395 1.081 1.0871 1.3798 1.3799 1.0828 1.5081 1.0936 1.0936 1.0935 1.0952 1.0939 1.0953 1.0952 1.0952 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 18 19 1 1 17 14 14 21 17 17 1 1 12 11 11 15 11 11 16 8 8 15 12 12 14 13 13 14 7 7 9 4 4 9 5 5 10 18 18 19 6 6 8 21 21 21 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 7 11 7 11 11 23 24 17 27 27 21 30 30 18 19 12 13 13 15 25 25 16 26 26 15 16 16 14 28 28 14 29 29 9 10 10 9 20 20 10 20 20 19 31 31 8 22 22 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.8016 108.0914 107.7444 109.5409 108.6677 102.8082 116.7676 116.7659 118.0847 114.9411 112.8624 128.1288 115.244 116.6272 114.5182 114.5215 120.0044 119.9899 120.0058 119.9984 121.2263 118.7753 119.9908 121.2915 118.7159 120.0076 120.0076 119.9847 120.0074 115.739 124.2536 120.0129 119.2137 120.7732 116.0841 116.1007 127.8152 117.048 119.2011 123.7509 117.069 119.1789 123.7521 115.6421 122.1788 122.1791 127.4403 120.7973 111.762 109.8558 109.7325 109.8185 109.5425 108.8887 108.9826 111.0043 107.9288 110.9878 107.9679 110.8529 107.9542 111.0043 110.9988 107.9268 110.845 107.9614 107.9595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 7 7 23 23 18 18 18 24 24 19 19 19 1 1 27 27 21 21 30 30 14 14 30 30 18 18 17 17 19 19 17 17 1 1 13 13 1 1 12 12 11 11 25 25 11 11 26 26 8 8 16 16 8 8 15 15 4 4 9 9 5 5 10 10 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 23 23 23 19 19 24 24 24 17 17 17 17 14 14 14 14 21 21 21 21 17 17 18 18 17 17 19 19 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 22 22 17 27 17 27 17 27 12 13 12 13 12 13 9 20 35 36 37 10 20 38 39 40 9 10 9 10 15 16 15 16 6 22 6 22 7 10 4 20 7 9 5 20 15 25 15 25 16 26 16 26 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 19 31 19 31 18 31 18 31 32 33 34 32 33 34 165.8065 28.5988 -63.368 159.4243 52.036 -85.1717 155.9839 -24.0001 26.0395 -153.9445 -89.9924 90.0236 -0.0174 179.9996 -61.9361 179.9301 61.8223 -0.0169 179.9958 61.9829 -61.7732 -179.8925 -112.5025 67.4827 25.5456 -154.4692 0.0017 179.9867 -179.9799 0.0051 0.1929 179.9969 -179.8257 -0.0218 -179.9992 0.0177 -179.9814 0.0008 -179.9981 -0.0149 -179.9933 -0.0066 179.9994 0.0743 -0.0166 -179.9418 179.992 -0.4916 0.008 179.5245 -0.0035 -179.9419 179.9234 -0.015 0.0208 179.8799 -179.5081 0.3511 -179.9827 -0.0498 0.0323 179.9652 179.9741 0.1172 -0.0409 -179.8978 179.963 -0.0006 -0.0189 -179.9825 -179.9915 -0.0279 0.0221 179.9856 -121.5368 117.9745 -1.8007 58.6444 -61.8443 178.3805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 240 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= 16290 NPrTT= 83172 LenC2= 13899 LenP2D= 42833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.05D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00023 0.00257 0.00435 0.01048 0.01209 0.01397 0.01533 0.01680 0.01717 0.01770 0.01956 0.02059 0.02109 0.02134 0.02151 0.02157 0.02163 0.02187 0.02203 0.02221 0.02303 0.02366 0.02465 0.02858 0.03599 0.03814 0.04503 0.04844 0.06577 0.07514 0.09475 0.09583 0.10223 0.10363 0.10825 0.10877 0.11679 0.13168 0.14542 0.15184 0.15599 0.15857 0.15920 0.15948 0.15997 0.16013 0.16014 0.16079 0.16115 0.16145 0.16222 0.16449 0.16627 0.16916 0.18449 0.20383 0.21556 0.22025 0.22208 0.23232 0.23660 0.23711 0.24361 0.24567 0.24929 0.25082 0.25218 0.25678 0.25981 0.26974 0.27409 0.29048 0.32271 0.34149 0.34215 0.34226 0.34239 0.34265 0.34386 0.34448 0.34618 0.34913 0.34967 0.35158 0.35250 0.35619 0.35687 0.37146 0.39834 0.40336 0.41805 0.42538 0.42951 0.43455 0.44464 0.45170 0.45973 0.46433 0.46522 0.46655 0.47320 0.48183 0.49308 0.51666 0.52479 0.54141 0.54591 0.56577 0.58628 0.59806 0.61220 0.79487 0.91744 RFO step: Lambda=-9.18834363D-10. 1 2 0.00014384 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.07615 3.05999 3.50738 3.53727 2.60550 2.79570 2.60476 2.79340 2.38878 2.63559 1.94390 2.68204 2.65138 1.93208 2.58292 2.57655 2.57555 2.57912 2.64826 2.65411 2.66264 2.06563 2.65689 2.06751 2.69038 2.69227 2.06165 2.07274 2.66903 2.67003 2.05725 2.88304 2.08570 2.08515 2.08553 2.08414 2.07759 2.08421 2.08537 2.08470 2.07747 2.12252 1.74185 1.89593 1.95707 1.90258 1.81679 2.04486 2.05159 2.17994 1.92158 2.04170 2.24409 2.01458 2.02452 2.01889 2.01205 2.07180 2.05520 2.15529 2.07167 2.09277 2.11866 2.05332 2.10735 2.12229 2.14276 2.04484 2.09555 2.08559 2.11614 2.08145 2.10484 2.08310 2.09523 2.00155 2.06713 2.21389 2.08192 2.05246 2.14869 2.08571 2.04163 2.15584 2.01608 2.13554 2.13148 2.15313 2.13028 1.99977 1.99233 1.90059 1.90044 1.89913 1.89825 1.86928 1.92974 1.81820 1.93022 1.93979 1.90499 1.94004 1.92721 1.92697 1.82001 1.91380 1.93872 1.93569 -2.89183 -0.31571 -0.62070 1.95543 1.43336 -2.27371 2.70988 -0.38786 0.36204 -2.73570 -1.72928 1.45616 -0.00427 3.12136 -1.05757 3.14033 1.05450 0.03025 -3.11358 1.00054 -1.11876 3.08433 2.70556 -0.47112 0.16396 -3.01272 0.02029 -3.13045 -3.12418 0.00826 0.00151 -3.13896 -3.13719 0.00552 3.07691 -0.02614 -3.11901 0.03947 -3.11144 -0.00969 -3.10946 0.03452 -3.10524 0.02220 -0.01018 3.11726 3.10875 -0.01044 0.01327 -3.10591 -0.00292 3.13640 -3.13014 0.00918 -0.00334 -3.14027 3.11564 -0.02129 -3.13873 0.00509 0.01227 -3.12710 3.14137 -0.00492 -0.00911 3.12778 3.14070 -0.01489 -0.01750 3.11008 3.12192 -0.00571 -0.02201 3.13355 3.12545 0.99957 -1.03309 -0.01725 -2.14313 2.10740 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00008 0.00009 0.00008 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00007 -0.00008 0.00007 0.00006 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00048 0.00049 0.00048 0.00053 0.00054 0.00053 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00007 -0.00001 -0.00008 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00007 -0.00004 -0.00004 -0.00003 -0.00010 -0.00008 0.00011 0.00009 0.00010 0.00006 0.00006 0.00000 0.00000 -0.00005 -0.00004 -0.00005 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00003 -0.00003 -0.00005 -0.00002 -0.00004 0.00037 0.00037 0.00037 0.00041 0.00040 0.00040 3.07611 3.05999 3.50737 3.53729 2.60551 2.79572 2.60477 2.79341 2.38879 2.63560 1.94390 2.68205 2.65137 1.93208 2.58291 2.57655 2.57554 2.57912 2.64826 2.65411 2.66264 2.06563 2.65689 2.06751 2.69038 2.69226 2.06165 2.07274 2.66903 2.67003 2.05725 2.88302 2.08570 2.08515 2.08553 2.08414 2.07760 2.08421 2.08537 2.08470 2.07748 2.12250 1.74184 1.89595 1.95708 1.90257 1.81678 2.04484 2.05159 2.17997 1.92157 2.04171 2.24410 2.01457 2.02451 2.01888 2.01206 2.07179 2.05520 2.15530 2.07166 2.09277 2.11867 2.05332 2.10736 2.12229 2.14276 2.04484 2.09555 2.08559 2.11614 2.08145 2.10484 2.08311 2.09523 2.00155 2.06713 2.21389 2.08192 2.05246 2.14869 2.08572 2.04163 2.15584 2.01607 2.13553 2.13149 2.15313 2.13027 1.99978 1.99234 1.90060 1.90044 1.89912 1.89825 1.86927 1.92973 1.81819 1.93021 1.93979 1.90501 1.94004 1.92720 1.92696 1.82001 1.91381 1.93872 1.93568 -2.89189 -0.31571 -0.62077 1.95542 1.43328 -2.27372 2.70989 -0.38786 0.36206 -2.73569 -1.72927 1.45617 -0.00426 3.12143 -1.05761 3.14029 1.05447 0.03015 -3.11366 1.00065 -1.11866 3.08443 2.70562 -0.47106 0.16396 -3.01272 0.02024 -3.13049 -3.12423 0.00823 0.00153 -3.13898 -3.13717 0.00550 3.07691 -0.02613 -3.11896 0.03946 -3.11145 -0.00970 -3.10943 0.03454 -3.10525 0.02220 -0.01018 3.11727 3.10875 -0.01044 0.01327 -3.10592 -0.00291 3.13641 -3.13014 0.00918 -0.00334 -3.14026 3.11565 -0.02127 -3.13872 0.00509 0.01226 -3.12711 3.14136 -0.00494 -0.00911 3.12778 3.14067 -0.01491 -0.01749 3.11012 3.12188 -0.00576 -0.02203 3.13352 3.12582 0.99994 -1.03272 -0.01684 -2.14273 2.10780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000842 0.000144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.400431e-10 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 19 20 21 22 22 22 23 23 23 24 24 24 2 3 7 11 18 23 19 24 21 17 27 14 21 30 17 18 17 19 12 13 15 25 16 26 15 16 28 29 20 20 31 22 32 33 34 35 36 37 38 39 40 1.6278 1.6193 1.856 1.8718 1.3788 1.4794 1.3784 1.4782 1.2641 1.3947 1.0287 1.4193 1.403 1.0224 1.3668 1.3635 1.3629 1.3648 1.4014 1.4045 1.409 1.0931 1.406 1.0941 1.4237 1.4247 1.091 1.0968 1.4124 1.4129 1.0886 1.5256 1.1037 1.1034 1.1036 1.1029 1.0994 1.1029 1.1035 1.1032 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 18 19 1 1 17 14 14 21 17 17 1 1 12 11 11 15 11 11 16 8 8 15 12 12 14 13 13 14 7 7 9 4 4 9 5 5 10 18 18 19 6 6 8 21 21 21 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 7 11 7 11 11 23 24 17 27 27 21 30 30 18 19 12 13 13 15 25 25 16 26 26 15 16 16 14 28 28 14 29 29 9 10 10 9 20 20 10 20 20 19 31 31 8 22 22 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.6113 99.8007 108.6286 112.1316 109.0097 104.0944 117.1618 117.5474 124.9015 110.0982 116.9807 128.5769 115.4267 115.9963 115.6738 115.2818 118.7053 117.7544 123.4891 118.6977 119.907 121.3901 117.6467 120.7423 121.5981 122.7712 117.1607 120.0661 119.4955 121.2458 119.2585 120.5984 119.3531 120.048 114.6804 118.4377 126.8467 119.2852 117.5975 123.1106 119.5023 116.9768 123.5207 115.5126 122.3573 122.1251 123.3654 122.0561 114.5785 114.1519 108.8958 108.8873 108.8119 108.762 107.1016 110.566 104.1749 110.5933 111.1418 109.1481 111.1563 110.421 110.407 104.2788 109.6525 111.0803 110.9068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 7 7 23 23 18 18 18 24 24 19 19 19 1 1 27 27 21 21 30 30 14 14 30 30 18 18 17 17 19 19 17 17 1 1 13 13 1 1 12 12 11 11 25 25 11 11 26 26 8 8 16 16 8 8 15 15 4 4 9 9 5 5 10 10 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 18 18 23 23 23 19 19 24 24 24 17 17 17 17 14 14 14 14 21 21 21 21 17 17 18 18 17 17 19 19 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 22 17 27 17 27 17 27 12 13 12 13 12 13 9 20 35 36 37 10 20 38 39 40 9 10 9 10 15 16 15 16 6 22 6 22 7 10 4 20 7 9 5 20 15 25 15 25 16 26 16 26 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 19 31 19 31 18 31 18 31 32 33 34 32 33 -165.6899 -18.0889 -35.5633 112.0377 82.1252 -130.2737 155.2646 -22.223 20.7434 -156.7442 -99.0804 83.432 -0.2448 178.8409 -60.5945 179.9274 60.4185 1.7331 -178.395 57.327 -64.1 176.7192 155.0169 -26.9932 9.3942 -172.616 1.1626 -179.3617 -179.0024 0.4733 0.0864 -179.8494 -179.7479 0.3163 176.2937 -1.4974 -178.7058 2.2615 -178.2724 -0.555 -178.1589 1.978 -177.9169 1.272 -0.583 178.6059 178.118 -0.5979 0.7604 -177.9555 -0.1674 179.7024 -179.3438 0.526 -0.1915 -179.924 178.5128 -1.2198 -179.836 0.2916 0.7031 -179.1694 179.9873 -0.282 -0.5222 179.2085 179.9491 -0.8534 -1.0029 178.1946 178.8727 -0.3269 -1.261 179.5394 179.0749 57.2709 -59.1917 -0.9884 -122.7924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.2385999999998 AuxInfo=1/0/N:22,23,24,15,16,12,13,20,21,14,11,18,19,17,8,9,10,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7)(12,13)(16,17)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:40SO1O1OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s8;s12s14;s13s14;s7s9s10;s4s9;s5s10;s18s19;s6s8;s21;s4;s5;s12;s13;s7;s15;s16;s8;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458152 0.000000 1.457965 2.510044 0.000000 5.843943 6.870801 6.489487 0.000000 5.351566 6.746890 4.819715 4.740279 0.000000 6.882936 7.815647 7.062588 6.544530 7.372742 0.000000 1.722986 2.579776 2.602845 4.677963 4.678196 7.435526 0.000000 5.931166 6.525040 6.545355 6.220988 7.927081 2.357596 6.532749 0.000000 3.636709 4.649039 4.376985 2.319020 4.098896 6.599580 2.358996 5.930775 0.000000 3.228327 4.555689 3.091392 4.099005 2.319085 7.029341 2.359168 6.887858 2.409856 0.000000 1.745923 2.593501 2.608338 5.308937 5.603480 5.268573 2.711216 4.185243 3.518552 3.743342 0.000000 2.725717 3.846058 2.972796 5.123911 4.981875 4.189537 3.502042 3.691104 3.723579 3.624038 1.394863 0.000000 2.725591 2.942940 3.851392 5.628416 6.820153 5.349745 3.502231 3.691176 4.068076 4.908089 1.394946 2.416116 0.000000 4.535916 5.170280 5.189838 5.595036 6.961740 3.011012 5.196923 1.395250 4.866615 5.692634 2.789993 2.416220 2.416330 0.000000 4.023955 4.979392 4.347705 5.273933 5.775160 2.864672 4.700276 2.416464 4.417780 4.725483 2.416049 1.394973 2.789910 1.394934 0.000000 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7.739657 9.543606 8.191498 9.297640 2.066734 2.529519 11.242856 7.363148 5.507025 4.642299 7.862057 3.740706 2.295463 0.000000 6.495973 7.785923 6.392633 2.651092 2.634988 9.268519 5.209957 9.392084 3.428711 3.432288 6.920854 6.716802 7.863430 8.386587 7.511448 8.542898 3.816616 2.196776 2.194856 1.088647 9.771693 11.077903 4.123214 4.107580 6.220077 8.261248 5.732886 7.681408 9.390117 10.061566 0.000000 8.616782 9.159993 9.349528 12.461098 9.590643 3.366345 9.265951 2.574957 10.750777 9.077658 6.751312 6.321015 6.104282 3.985305 4.988545 4.708075 9.647496 11.286036 9.768517 10.881586 2.218932 1.103706 13.074624 8.637030 7.172560 6.826074 9.962290 4.921731 4.422361 2.185176 11.520667 0.000000 9.070107 9.884540 9.620677 12.282704 9.011315 2.747828 9.584914 3.200708 10.792048 8.947586 7.216989 6.499140 6.859408 4.507974 5.109940 5.557032 9.714973 11.121576 9.411154 10.517880 2.153003 1.103412 13.070844 8.046325 7.166597 7.726058 10.390182 4.713135 5.547056 3.314563 11.014038 1.794743 0.000000 9.048152 9.749634 9.490145 13.081882 9.654773 2.759366 9.886511 3.188102 11.374607 9.424578 7.205774 6.486170 6.846270 4.495443 5.095219 5.543721 10.181036 11.836874 10.042699 11.265921 2.153045 1.103615 13.826436 8.515587 7.150178 7.707073 10.679571 4.694876 5.532119 3.297578 11.848258 1.794348 1.775298 0.000000 6.263400 6.662457 6.620481 2.133394 6.287769 11.764345 4.605312 11.025915 2.701854 5.035285 7.507346 8.123672 8.114511 9.779297 9.265941 9.250008 4.001642 2.749281 5.012464 4.071057 11.901041 13.215165 1.102882 7.393160 7.900539 7.901823 4.201763 9.909183 9.877230 11.423924 4.579331 13.342400 13.418329 14.045699 0.000000 7.725353 8.215963 8.140743 2.047926 6.813398 12.511089 5.951538 11.848756 3.794267 6.006238 8.727139 9.242970 9.260182 10.713703 10.245527 10.253223 5.156407 3.303253 5.666041 4.435357 12.648320 13.883483 1.099416 8.102458 9.048671 9.096941 5.650369 10.818201 10.825915 12.224962 4.594665 14.010833 13.955689 14.779083 1.816514 0.000000 6.393036 6.780266 7.091407 2.133761 6.307571 11.222431 4.555957 10.337692 2.696386 5.024207 7.276517 7.933547 7.652070 9.210358 8.892373 8.634193 3.984886 2.748483 5.019832 4.081851 11.235420 12.434065 1.102917 7.418057 7.907026 7.422197 4.196907 9.567824 9.136219 10.637490 4.602340 12.479357 12.565509 13.347741 1.797429 1.816700 0.000000 4.449786 6.070393 3.683436 6.274711 2.131007 6.035888 4.637922 6.621819 4.989020 2.680886 4.360272 3.461550 5.671029 5.577860 4.246571 6.171821 3.959625 4.989161 2.729847 4.053726 6.807669 8.290260 7.365440 1.103532 2.500276 6.461453 5.604347 4.140908 7.247950 7.527271 4.564453 8.930242 8.492448 8.753940 7.324635 8.252886 7.557836 0.000000 4.755956 6.334018 4.572424 6.343356 2.130562 4.850469 4.721338 5.425347 5.090790 2.749721 4.061171 3.061667 5.100729 4.559303 3.388645 5.292795 4.056177 5.062599 2.776763 4.100492 5.549352 6.960958 7.455581 1.103175 2.572944 5.991684 5.737250 3.222174 6.290402 6.309514 4.592662 7.583929 7.034386 7.558114 7.640105 8.334524 7.442031 1.803782 0.000000 6.070617 7.696533 5.473099 6.812355 2.048236 5.886165 6.036805 6.941027 6.003382 3.805986 5.656966 4.581820 6.810772 6.185551 4.907166 7.024478 5.161634 5.662892 3.305346 4.426785 6.817457 8.170429 8.096225 1.099352 3.813478 7.693581 7.017544 4.479857 8.041125 7.885502 4.570904 8.932714 8.145466 8.636728 8.261602 8.859177 8.304920 1.816331 1.814146 0.000000 0.3295217 0.1099422 0.0951424 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= 271 271 271 271 271 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 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= 16290 NPrTT= 83172 LenC2= 13175 LenP2D= 40142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.89D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1533.80657134076 -1533.57789561447 0.228675726289 -1534.27009139135 -0.692195776885 -1534.38337222220 -0.113280830844 -1534.52503989182 -0.141667669624 -1534.54205366192 -0.017013770100 -1534.54551653065 -0.003462868726 -1534.54587190731 -0.000355376666 -1534.54593306269 -0.000061155379 -1534.54593545694 -0.000002394244 -1534.54597814158 -0.000042684640 -1534.54597856136 -0.000000419784 -1534.54597860536 -0.000000043997 -1534.54597903028 -0.000000424924 -1534.54597906223 -0.000000031948 -1534.54597906472 -0.000000002488 -1534.54597906499 -0.000000000276 -1534.54597906495 0.000000000046 -1534.54597906501 -0.000000000067 -1534.54597907 19 1.530871693587e+03 -8.209071701561e+03 2.839863402839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23260255e+00 -1.54940023e+00 1.85421190e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023043676 -0.079529250 0.027873054 -0.012704768 0.136451168 0.096634962 0.056073353 0.005497942 -0.150269990 0.008030055 -0.019823838 -0.019920307 -0.007808298 -0.029121117 0.009759630 0.032238040 -0.009919454 -0.037430856 0.027633835 -0.042274836 0.026455586 -0.003932860 -0.000489772 0.002368922 -0.002801562 0.004528799 0.008618776 0.001409236 0.006656739 -0.000729072 -0.037601293 -0.021948610 -0.001517587 0.002698570 -0.002742857 -0.003020259 -0.002257305 0.003960675 0.010413281 -0.007062203 -0.010632333 -0.009254359 0.020399272 -0.000784733 -0.016398204 0.001297536 0.007886499 0.009959891 0.005605858 0.037297972 0.005862550 -0.009167691 -0.005901720 0.023102003 0.010058489 0.009309724 -0.023421130 0.000527613 -0.027165463 -0.006606973 -0.029085817 0.006423678 0.030400755 -0.005207439 -0.001241340 0.001249689 -0.012094574 0.003301346 0.024142951 0.011990514 0.019026461 -0.020261826 0.004881658 0.002070247 -0.003887618 0.003311817 0.005660257 0.002289498 -0.002832091 0.003118455 -0.001344466 -0.009386930 -0.005657289 -0.001204552 -0.004728712 0.000963478 0.004314718 -0.004750133 -0.001004443 0.001671658 0.000063552 -0.004226063 -0.001133839 -0.007497259 0.004021342 0.002276219 -0.003518810 -0.003503542 0.007259899 -0.000219446 -0.001954829 -0.002385171 0.001723237 0.006683401 0.002745056 0.000250974 -0.008134844 -0.001907323 -0.001955587 0.007280636 0.000639385 0.000660461 0.006665260 0.003193906 -0.001642060 0.007287065 0.001985217 0.000444446 -0.008034810 -0.002524074 0.150269990 0.025892838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1534.63378084901 -1534.63380723785 -0.000026388844 -1534.63380715862 0.000000079227 -1534.63380725547 -0.000000096842 -1534.63380735513 -0.000000099667 -1534.63380736303 -0.000000007901 -1534.63380736325 -0.000000000221 -1534.63380736332 -0.000000000070 -1534.63380736333 -0.000000000009 -1534.63380736 9 1.528472523997e+03 -7.967359428567e+03 2.721002736815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -88.317607 -18.806908 -18.806508 -18.775945 -18.771301 -18.761940 -14.071618 -14.046560 -14.009073 -14.008283 -10.034033 -10.022093 -10.011135 -10.010944 -9.989308 -9.966718 -9.949765 -9.949140 -9.947380 -9.943800 -9.942222 -9.930817 -9.925668 -9.913865 -7.907695 -5.927363 -5.926388 -5.924763 -0.995793 -0.989924 -0.988561 -0.977162 -0.925999 -0.891877 -0.891200 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2.182597 2.271105 2.292420 2.346453 2.383853 2.132415 2.325591 2.388387 2.407546 2.418969 2.501794 2.541756 2.646941 2.602337 2.628042 2.648885 2.555683 2.742421 2.775826 2.805908 2.665111 2.617125 2.702483 2.798928 2.743187 2.803000 2.754734 2.789231 2.861530 3.002373 2.790905 2.824542 2.815777 2.908608 2.924230 3.045215 3.016205 2.690907 2.531622 2.706969 2.631435 2.741576 2.905830 2.697335 2.752739 2.768932 2.794329 2.914895 2.833081 2.736237 2.695207 2.560018 2.834121 3.412903 2.926382 2.964763 3.406531 3.578956 4.428135 4.228814 3.815092 3.813877 4.626330 4.948367 5.305236 5.458869 13.860224 13.824313 13.873066 29.757175 57.407855 57.401998 57.405846 57.401070 57.398760 57.394463 57.396812 57.400354 57.407095 57.386145 57.394611 57.392921 57.396660 57.385474 80.071041 80.072428 80.072733 80.072049 105.854420 105.853039 105.844348 105.846607 105.841083 495.426431 1.528472523997D+03 PT23653.400S Fri Sep 8 22:23:33 2017 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 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.125325 -0.556122 -0.511621 -0.226119 -0.226373 -0.213428 -0.588293 -0.442390 -0.050179 -0.000961 -0.181067 -0.222417 -0.220737 0.523069 -0.335662 -0.435600 -0.096077 0.253595 0.242892 -0.419152 0.215639 -0.811934 -0.533094 -0.531499 0.283563 0.276624 0.343714 0.321231 0.238163 0.316387 0.284400 0.237887 0.238639 0.272953 0.235008 0.236827 0.234104 0.242457 0.247984 0.232264 0.00000 -18.76194 -14.07162 -14.04656 -14.00907 -14.00828 -10.03403 -10.02209 -10.01113 -10.01094 -9.98931 -9.96672 -9.94976 -9.94914 -9.94738 -9.94380 -9.94222 -9.93082 -9.92567 -9.91387 -7.90769 -5.92736 -5.92639 -5.92476 -0.99579 -0.98992 -0.98856 -0.97716 -0.92600 -0.89188 -0.89120 -0.83827 -0.82160 -0.81283 -0.73611 -0.72400 -0.71444 -0.69358 -0.67116 -0.65303 -0.63630 -0.60962 -0.60013 -0.58094 -0.56416 -0.54494 -0.51983 -0.51179 -0.50940 -0.48177 -0.46333 -0.45795 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74105 1.22735 0.97813 1.00463 1.14532 0.58711 1.79798 1.79573 1.79639 0.20894 0.20964 0.20821 0.71286 0.67923 0.70259 0.47034 0.44569 0.30630 1.13286 0.85889 0.98002 1.01309 1.22654 1.02909 1.00773 0.50100 0.39165 0.39631 1.13288 0.85885 0.98367 1.01545 1.10248 1.19329 0.96172 0.41983 0.47171 0.35291 1.13234 0.85934 0.94895 0.89107 1.20739 1.20717 1.01530 0.39549 0.40415 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0.21530 0.82427 0.84039 0.87771 0.13451 0.01582 0.23446 1.17447 0.81412 0.78868 0.24279 0.79171 0.84133 0.88200 0.11097 0.06325 0.05303 1.17446 0.81411 0.78940 0.23631 0.84429 0.86173 0.80998 0.14640 0.07166 -0.00221 1.17421 0.81422 0.74115 0.52164 0.87396 0.91999 0.87793 0.20662 0.22222 0.07476 1.17459 0.81417 0.79630 0.24198 0.91132 0.74396 0.80935 0.04117 0.14660 0.08907 1.17418 0.81432 0.72641 0.72036 0.85960 0.94176 0.93912 0.13919 0.23958 0.22290 1.17437 0.81430 0.75261 0.67635 0.97041 0.94547 0.71106 0.20092 0.17975 0.08567 1.17437 0.81429 0.75153 0.68696 0.87794 0.90594 0.84507 0.15018 0.15688 0.15282 0.50703 0.21443 0.50674 0.20676 0.47794 0.16125 0.50256 0.17688 0.51362 0.25273 0.49601 0.19474 0.50458 0.21984 0.51086 0.27360 0.50267 0.23333 0.50258 0.23325 0.51027 0.24967 0.51332 0.25313 0.51047 0.25198 0.50995 0.24860 0.51169 0.24514 0.51294 0.25348 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 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.982512 -0.537168 -0.492782 -0.251826 -0.251488 -0.246737 -0.610444 -0.455702 -0.113078 -0.102578 -0.067603 -0.182773 -0.219242 0.500722 -0.338966 -0.427417 0.084596 0.237644 0.253878 -0.426691 0.231501 -0.777425 -0.510915 -0.515982 0.278545 0.286500 0.360810 0.320562 0.233652 0.309247 0.275575 0.215548 0.264000 0.264173 0.240063 0.233554 0.237543 0.241454 0.243167 0.233573 0.00000 -2.62240495e+00 -9.44604803e-01 8.33294469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6655 -2.4009 2.1180 7.3945 -106.8421 -168.7929 -141.3962 -9.1757 4.0320 -4.4925 32.1683 -29.7825 -2.3858 -9.1757 4.0320 -4.4925 -270.7968 -78.9062 8.2778 -31.7361 3.7806 14.5401 77.7717 -30.4583 -38.5139 -13.8063 -6800.6134 -3178.1239 -3099.7481 852.2873 -1252.5337 924.3981 -35.0349 -1632.8690 -93.0209 -1969.3219 -1756.9195 -1043.9073 -25.5838 -576.0685 171.3920 0 -1534.6338074 6.822E-9 3.62E-6 23.9163361,-22.1425673,-1.7737688,-6.8218848,2.9977203,-3.3400575 C01 [X(C14H16N4O5S1)] -2.622405 -0.9446048 0.8332945 @ -0.000000223 0.000011917 0.000014788 0.000004399 -0.000010866 -0.000014261 0.000000281 0.000001750 -0.000002580 0.000000895 -0.000004539 -0.000001284 0.000005406 -0.000003144 0.000002411 0.000002762 -0.000004053 -0.000004598 -0.000002332 0.000002037 -0.000001691 0.000000099 -0.000003310 -0.000004535 -0.000002159 0.000000649 0.000000512 0.000000689 -0.000000995 0.000005808 -0.000007069 -0.000002035 -0.000002705 0.000002273 -0.000001301 -0.000003144 0.000003342 0.000001646 -0.000001820 0.000002019 0.000002643 0.000000285 -0.000000566 -0.000001654 -0.000000228 -0.000001108 -0.000000130 -0.000002856 0.000002256 -0.000003410 -0.000000752 0.000000589 0.000008144 -0.000000144 -0.000002485 0.000000401 0.000003520 -0.000001520 0.000000219 0.000002668 -0.000005068 0.000002818 0.000005134 0.000006300 -0.000002028 -0.000001813 -0.000003288 0.000008083 0.000009400 -0.000004074 0.000003320 -0.000001425 0.000000995 -0.000000975 -0.000000195 -0.000000480 0.000001041 -0.000001945 -0.000000590 0.000003253 0.000000093 0.000000922 -0.000001798 -0.000000822 -0.000000479 0.000001163 -0.000002738 0.000000730 -0.000000859 -0.000001795 -0.000001088 -0.000000800 0.000003955 -0.000000843 -0.000000562 -0.000002791 0.000000024 -0.000000856 -0.000000836 -0.000000317 -0.000001976 -0.000001898 -0.000000535 0.000001298 0.000000856 -0.000001601 0.000001918 0.000002628 -0.000001364 0.000001923 0.000001700 0.000002005 -0.000002895 0.000000749 0.000001091 -0.000003284 0.000001039 0.000000113 -0.000002752 0.000001313 336.2385999999998 AuxInfo=1/0/N:22,23,24,15,16,12,13,20,21,14,11,18,19,17,8,9,10,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7)(12,13)(16,17)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:40SO1O1OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s8;s12s14;s13s14;s7s9s10;s4s9;s5s10;s18s19;s6s8;s21;s4;s5;s12;s13;s7;s15;s16;s8;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000168167 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H16N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.2385999999998 0 1 AuxInfo=1/0/N:22,23,24,15,16,12,13,20,21,14,11,18,19,17,8,9,10,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7)(12,13)(16,17)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:40SO1O1OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s8;s12s14;s13s14;s7s9s10;s4s9;s5s10;s18s19;s6s8;s21;s4;s5;s12;s13;s7;s15;s16;s8;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31362.inp" -scrdir="/scratch/" chk=000168167-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 000168167 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000052 0.098238 0.027224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2183.2503533676 280 652 280 92 92 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 0 336.2385999999998 AuxInfo=1/0/N:22,23,24,15,16,12,13,20,21,14,11,18,19,17,8,9,10,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7)(12,13)(16,17)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:40SO1O1OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s8;s12s14;s13s14;s7s9s10;s4s9;s5s10;s18s19;s6s8;s21;s4;s5;s12;s13;s7;s15;s16;s8;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627829 0.000000 1.619275 2.834627 0.000000 6.393696 7.222875 6.665920 0.000000 5.339509 6.899457 4.992364 4.765923 0.000000 7.030604 8.065181 7.266883 10.694274 6.959512 0.000000 1.856025 2.668938 2.886412 4.689792 4.737115 7.770048 0.000000 6.071791 6.738672 6.783190 10.254180 7.422450 2.348896 6.797259 0.000000 4.056082 4.884424 4.534299 2.366249 4.146890 9.065886 2.324941 8.394705 0.000000 3.185519 4.640020 3.280212 4.157098 2.369706 6.928821 2.369203 6.658093 2.441310 0.000000 1.871842 2.846095 2.846125 7.231977 5.324119 5.282564 2.939505 4.200853 4.991973 3.537893 0.000000 2.826231 4.090015 3.126435 7.538736 4.689725 4.247562 3.798862 3.765942 5.488119 3.487548 1.401400 0.000000 2.815130 3.106758 4.087547 7.934972 6.441017 5.383044 3.625085 3.726899 5.707069 4.615239 1.404496 2.471561 0.000000 4.654236 5.386489 5.397009 9.124630 6.460053 2.983763 5.441602 1.419277 7.149317 5.428465 2.782926 2.446940 2.458789 0.000000 4.140223 5.223910 4.512731 8.513268 5.357672 2.891265 5.001808 2.495733 6.584085 4.549386 2.417763 1.409010 2.853717 1.423687 0.000000 4.122561 4.488091 5.215851 8.857370 6.932562 4.385669 4.861012 2.426959 6.758340 5.451328 2.404561 2.831235 1.405964 1.424685 2.467584 0.000000 2.890021 4.003574 3.379496 3.583707 3.578745 7.852283 1.394696 7.214903 1.366821 1.362922 3.702238 4.137484 4.563952 5.924410 5.283224 5.613255 0.000000 5.175184 6.169620 5.418337 1.378770 3.642639 9.413838 3.560235 9.010946 1.363454 2.778449 5.936453 6.179120 6.728925 7.849236 7.176047 7.645312 2.311277 0.000000 4.532850 5.976839 4.425205 3.648161 1.378381 7.445987 3.586713 7.479694 2.769025 1.364813 4.812480 4.544789 5.865263 6.376884 5.428022 6.563253 2.304146 2.389606 0.000000 5.439746 6.703962 5.434845 2.387490 2.379747 8.719012 4.121345 8.655083 2.440847 2.447222 5.931426 5.845944 6.867151 7.570016 6.732573 7.626532 2.728007 1.412389 1.412918 0.000000 7.072123 7.904018 7.561064 10.942802 7.631341 1.264086 7.794280 1.403049 9.225421 7.286108 5.223845 4.471577 4.990082 2.542896 3.066516 3.776327 8.036815 9.689669 7.930923 9.148289 0.000000 8.478937 9.193367 9.045001 12.228491 9.011075 2.443894 9.159940 2.465115 10.569102 8.719645 6.611829 5.964512 6.188220 3.844028 4.569297 4.853959 9.427824 11.019716 9.326440 10.491608 1.525637 0.000000 6.628456 7.137661 7.083535 1.479420 6.065381 11.564197 4.852540 10.859180 2.724045 5.018100 7.643453 8.190519 8.191264 9.690829 9.221442 9.214008 4.090593 2.439678 4.828075 3.732206 11.688694 12.949376 0.000000 5.027649 6.650547 4.540380 6.071822 1.478201 5.772184 4.938911 6.462927 5.020983 2.737151 4.699578 3.758223 5.878926 5.547055 4.295146 6.225884 4.098833 4.832005 2.443286 3.729418 6.556261 7.977155 7.268505 0.000000 2.929063 4.401101 2.667821 7.255498 4.040674 4.710227 3.868346 4.675151 5.313211 3.102868 2.164785 1.093084 3.448883 3.449253 2.187367 3.923735 3.964019 5.877065 4.037765 5.403144 5.175562 6.698556 8.016331 3.005706 0.000000 2.924522 2.651934 4.401005 7.979077 7.118585 6.426583 3.582334 4.613096 5.721033 5.079060 2.177293 3.455167 1.094080 3.459883 3.947277 2.187622 4.730900 6.871313 6.370596 7.223518 5.942315 7.037122 8.035314 6.707670 4.337598 0.000000 2.411457 2.596813 3.495759 4.723432 5.614615 8.677534 1.028669 7.540025 2.459983 3.279930 3.687915 4.710185 4.139056 6.198166 5.893026 5.438424 2.074882 3.817169 4.376469 4.663056 8.618448 9.938224 4.567381 5.923838 4.831406 3.824131 0.000000 5.009936 6.200061 5.122659 8.987817 5.327139 2.166305 5.834472 2.735830 7.214415 4.998515 3.418371 2.184092 3.944476 2.176093 1.090976 3.450435 5.928591 7.647981 5.669202 7.017382 2.766081 4.280426 9.826768 4.098275 2.544273 5.038052 6.778527 0.000000 4.980912 5.078153 6.186432 9.552273 7.906820 4.897043 5.616590 2.640448 7.489072 6.393169 3.402428 3.928061 2.166028 2.190370 3.461195 1.096846 6.438005 8.408309 7.491975 8.476196 4.040520 4.815276 9.809385 7.255545 5.020508 2.517075 6.066269 4.354894 0.000000 6.539275 6.999885 7.414623 10.739172 8.237958 3.222361 7.215202 1.022411 8.861897 7.322897 4.701393 4.521853 3.935451 2.075027 3.377430 2.532126 7.739657 9.543606 8.191498 9.297639 2.066733 2.529519 11.242856 7.363147 5.507025 4.642299 7.862057 3.740705 2.295463 0.000000 6.495972 7.785922 6.392633 2.651092 2.634988 9.268520 5.209957 9.392084 3.428711 3.432288 6.920854 6.716802 7.863429 8.386587 7.511449 8.542898 3.816616 2.196776 2.194856 1.088647 9.771693 11.077903 4.123214 4.107580 6.220077 8.261248 5.732886 7.681408 9.390117 10.061566 0.000000 8.616783 9.159993 9.349528 12.461098 9.590643 3.366346 9.265951 2.574958 10.750777 9.077658 6.751312 6.321015 6.104283 3.985306 4.988545 4.708076 9.647497 11.286036 9.768517 10.881586 2.218933 1.103707 13.074625 8.637030 7.172560 6.826074 9.962290 4.921732 4.422361 2.185176 11.520667 0.000000 9.070108 9.884541 9.620678 12.282705 9.011315 2.747828 9.584915 3.200709 10.792049 8.947587 7.216990 6.499141 6.859409 4.507975 5.109940 5.557033 9.714974 11.121576 9.411155 10.517880 2.153005 1.103413 13.070845 8.046326 7.166598 7.726059 10.390183 4.713135 5.547057 3.314564 11.014038 1.794744 0.000000 9.048152 9.749634 9.490144 13.081882 9.654772 2.759366 9.886510 3.188102 11.374607 9.424578 7.205774 6.486169 6.846269 4.495443 5.095219 5.543721 10.181036 11.836874 10.042699 11.265920 2.153045 1.103615 13.826436 8.515587 7.150178 7.707073 10.679571 4.694876 5.532119 3.297578 11.848258 1.794349 1.775298 0.000000 6.263399 6.662458 6.620482 2.133394 6.287770 11.764345 4.605312 11.025915 2.701854 5.035285 7.507346 8.123672 8.114511 9.779296 9.265941 9.250008 4.001641 2.749281 5.012464 4.071058 11.901041 13.215165 1.102881 7.393160 7.900539 7.901823 4.201763 9.909184 9.877230 11.423924 4.579331 13.342400 13.418330 14.045699 0.000000 7.725353 8.215963 8.140743 2.047926 6.813398 12.511090 5.951538 11.848756 3.794267 6.006238 8.727139 9.242970 9.260182 10.713703 10.245527 10.253223 5.156406 3.303253 5.666040 4.435358 12.648319 13.883483 1.099416 8.102458 9.048670 9.096941 5.650369 10.818201 10.825914 12.224962 4.594665 14.010833 13.955689 14.779082 1.816514 0.000000 6.393035 6.780266 7.091407 2.133761 6.307572 11.222431 4.555957 10.337693 2.696386 5.024206 7.276517 7.933548 7.652070 9.210358 8.892374 8.634193 3.984886 2.748484 5.019832 4.081852 11.235420 12.434066 1.102917 7.418057 7.907026 7.422197 4.196907 9.567825 9.136219 10.637490 4.602341 12.479358 12.565510 13.347741 1.797428 1.816700 0.000000 4.449786 6.070393 3.683436 6.274712 2.131007 6.035889 4.637922 6.621819 4.989020 2.680886 4.360273 3.461549 5.671029 5.577860 4.246571 6.171821 3.959625 4.989161 2.729848 4.053726 6.807669 8.290260 7.365440 1.103532 2.500276 6.461453 5.604346 4.140908 7.247951 7.527271 4.564453 8.930243 8.492449 8.753940 7.324636 8.252886 7.557836 0.000000 4.755955 6.334018 4.572424 6.343357 2.130562 4.850469 4.721338 5.425347 5.090790 2.749721 4.061170 3.061667 5.100729 4.559303 3.388645 5.292794 4.056178 5.062599 2.776763 4.100492 5.549352 6.960957 7.455581 1.103175 2.572944 5.991684 5.737250 3.222174 6.290402 6.309514 4.592662 7.583929 7.034386 7.558113 7.640105 8.334524 7.442031 1.803782 0.000000 6.070618 7.696533 5.473099 6.812356 2.048235 5.886165 6.036806 6.941028 6.003383 3.805987 5.656967 4.581820 6.810772 6.185552 4.907167 7.024478 5.161635 5.662892 3.305347 4.426785 6.817457 8.170429 8.096225 1.099353 3.813478 7.693582 7.017544 4.479858 8.041125 7.885502 4.570904 8.932715 8.145467 8.636728 8.261603 8.859177 8.304921 1.816331 1.814147 0.000000 C14H16N4O5S 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 0 336.2385999999998 AuxInfo=1/0/N:22,23,24,15,16,12,13,20,21,14,11,18,19,17,8,9,10,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7)(12,13)(16,17)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:40SO1O1OOO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s8;s12s14;s13s14;s7s9s10;s4s9;s5s10;s18s19;s6s8;s21;s4;s5;s12;s13;s7;s15;s16;s8;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295218 0.1099422 0.0951424 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= 16290 NPrTT= 83172 LenC2= 13175 LenP2D= 40142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.89D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1533.85743719334 -1532.90869930276 0.948737890583 -1533.05855890538 -0.149859602618 -1531.93908468416 1.119474221219 -1534.41940018122 -2.480315497063 -1534.34581967401 0.073580507216 -1534.56424236354 -0.218422689532 -1534.62333504683 -0.059092683293 -1534.62805059715 -0.004715550315 -1534.63359161947 -0.005541022327 -1534.63386163496 -0.000270015485 -1534.63390920206 -0.000047567104 -1534.63391563678 -0.000006434716 -1534.63391936012 -0.000003723341 -1534.63382198198 0.000097378139 -1534.63382099621 0.000000985772 -1534.63382245041 -0.000001454196 -1534.63382250244 -0.000000052031 -1534.63382266484 -0.000000162403 -1534.63382268253 -0.000000017692 -1534.63382268454 -0.000000002010 -1534.63382268464 -0.000000000103 -1534.63382268461 0.000000000035 -1534.63382268 23 1.528472508699e+03 -7.967359319723e+03 2.721002634972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943440. 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= 39340 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= 1.73D-14 1.00D-09 XBig12= 5.72D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.11D+02 2.68D+00. 120 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.07D+00 1.45D-01. 120 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 9.04D-04 2.14D-03. 103 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.97D-07 4.05D-05. 21 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.03D-11 3.52D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.97D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 607 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.247 -21.866 232.383 5.549 -23.583 168.960 499.407 -45.420 505.162 17.072 -100.854 374.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4118.899S Fri Sep 8 22:40:56 2017 -88.31760 -18.80693 -18.80652 -18.77594 -18.77129 -18.76192 -14.07162 -14.04656 -14.00908 -14.00832 -10.03402 -10.02211 -10.01114 -10.01096 -9.98931 -9.96671 -9.94977 -9.94914 -9.94737 -9.94379 -9.94221 -9.93081 -9.92566 -9.91387 -7.90769 -5.92736 -5.92638 -5.92476 -0.99580 -0.98993 -0.98856 -0.97715 -0.92601 -0.89187 -0.89120 -0.83827 -0.82161 -0.81282 -0.73611 -0.72401 -0.71444 -0.69357 -0.67117 -0.65302 -0.63630 -0.60962 -0.60013 -0.58094 -0.56417 -0.54493 -0.51982 -0.51180 -0.50941 -0.48177 -0.46333 -0.45795 -0.45168 -0.43879 -0.43565 -0.43148 -0.42860 -0.42410 -0.42192 -0.41516 -0.40939 -0.40153 -0.39536 -0.38937 -0.38715 -0.38113 -0.37375 -0.37271 -0.36799 -0.34471 -0.34083 -0.32800 -0.32582 -0.30399 -0.30321 -0.29948 -0.28411 -0.26221 -0.26078 -0.25819 -0.24962 -0.24859 -0.24416 -0.23733 -0.22853 -0.22821 -0.22468 -0.20565 -0.10283 -0.08913 -0.06913 -0.05051 -0.04982 -0.04464 -0.01362 -0.00219 0.01103 0.02419 0.03423 0.04674 0.07072 0.07745 0.07916 0.08152 0.08554 0.09782 0.10002 0.10965 0.12277 0.12969 0.13580 0.14361 0.14837 0.14878 0.15972 0.16239 0.17053 0.17083 0.17438 0.17469 0.18152 0.19063 0.19927 0.20456 0.21049 0.21836 0.22534 0.22755 0.23105 0.24139 0.24286 0.24958 0.25866 0.26296 0.26973 0.27191 0.27535 0.27686 0.28560 0.29861 0.30357 0.30997 0.31418 0.31731 0.32013 0.32279 0.32529 0.33697 0.34289 0.34550 0.34995 0.35635 0.36458 0.37220 0.37694 0.38074 0.38925 0.39432 0.39996 0.40813 0.40979 0.41334 0.42731 0.43696 0.44176 0.44976 0.45398 0.47366 0.48094 0.48527 0.48839 0.49409 0.50982 0.53332 0.54385 0.55416 0.56351 0.57044 0.57667 0.59045 0.59599 0.60077 0.61211 0.61920 0.63818 0.64408 0.65458 0.67045 0.67628 0.71067 0.71787 0.72499 0.73940 0.74775 0.75212 0.75705 0.75988 0.76742 0.78304 0.79034 0.80280 0.80585 0.81293 0.82701 0.83749 0.85135 0.86229 0.86927 0.87705 0.90186 0.90772 0.91696 0.92872 0.94219 0.95795 0.96564 0.97525 0.99213 1.01635 1.02199 1.03560 1.05097 1.05435 1.06127 1.06663 1.07975 1.08493 1.10705 1.11795 1.14290 1.15923 1.17575 1.18341 1.19980 1.23910 1.28535 1.32930 1.35558 1.36244 1.39101 1.42707 1.43549 1.45849 1.47296 1.58433 1.66263 1.71409 1.79517 5.05466 5.08226 5.13391 7.39411 22.25766 22.31074 22.38453 22.43302 22.48799 22.50960 22.51577 22.52529 22.54999 22.58876 22.60534 22.68655 22.69356 22.75598 31.45754 31.46545 31.53976 31.54431 41.43076 41.44402 41.51569 41.51943 41.55878 191.63709 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 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.982686 -0.537241 -0.492821 -0.251792 -0.251452 -0.246882 -0.610477 -0.455855 -0.113165 -0.102600 -0.067524 -0.183002 -0.219104 0.500613 -0.338905 -0.427355 0.084564 0.237694 0.253929 -0.426790 0.231891 -0.777436 -0.510930 -0.516026 0.278581 0.286444 0.360816 0.320484 0.233657 0.309276 0.275574 0.215548 0.263991 0.264174 0.240070 0.233559 0.237562 0.241475 0.243184 0.233583 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 24 S O O O O O N N N N C C C C C C C C C C C C C C 0.982686 -0.537241 -0.492821 -0.251792 -0.251452 -0.246882 -0.249661 -0.146578 -0.113165 -0.102600 -0.067524 0.095579 0.067341 0.500613 -0.018422 -0.193698 0.084564 0.237694 0.253929 -0.151215 0.231891 -0.033723 0.200261 0.202216 0.00000 1.77297326e+00 -2.72906864e-01 -2.28979322e+00 3.25247263e+02 -2.18662301e+01 2.32382758e+02 5.54890326e+00 -2.35828549e+01 1.68960200e+02 -4.6495 0.0009 0.0017 0.0022 2.5054 4.7527 14.3823 15.7297 26.6833 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 14.1849 15.6411 26.6566 36.2797 56.3332 69.6863 76.1649 79.3618 97.3645 102.6485 132.1235 153.2503 153.4700 167.9478 176.2587 180.0995 185.7573 211.8015 221.4088 227.6162 239.5693 243.9650 280.2451 317.5216 328.5462 353.1464 362.1501 383.1072 412.9555 419.8252 449.3227 475.2742 513.1272 528.1392 548.6207 582.4163 597.0542 608.7214 618.9050 653.3071 657.5409 661.1793 671.7779 676.9741 728.1004 733.6298 763.7343 807.5534 825.3638 831.0168 832.1252 861.6645 868.8334 918.5065 930.2258 953.6704 957.2899 959.9993 986.5794 992.4058 995.3218 1021.3845 1040.8466 1050.1478 1056.0677 1113.3054 1119.7536 1123.2118 1140.8399 1161.8613 1167.8038 1183.5815 1214.7667 1236.0209 1266.7899 1296.8063 1310.2840 1351.6707 1373.1194 1381.4063 1391.8880 1407.3645 1418.4749 1438.8714 1448.6075 1452.5144 1452.7753 1463.9139 1467.6593 1469.4757 1471.5836 1477.3528 1505.6696 1521.4112 1559.8694 1597.9313 1601.1375 1632.1000 2996.7871 2998.6804 3003.0551 3099.8608 3100.0175 3101.8371 3105.5013 3128.4498 3141.7989 3144.1831 3167.8779 3177.0752 3197.8012 3223.0700 3496.5547 3534.4090 4.7971 5.4684 2.7731 1.4838 4.0624 5.2027 3.7615 4.1590 5.1833 6.9593 2.5404 1.4463 4.6235 4.7982 5.1450 1.8723 1.8177 6.7887 6.0124 6.5192 6.4184 5.2777 6.0066 8.3458 5.7180 5.3806 4.9197 5.2899 3.0954 7.2222 7.3213 5.9962 1.9712 2.7759 4.2327 6.0209 3.1232 2.9349 6.9731 5.7800 1.1884 8.3992 5.3114 5.8972 3.1788 3.0125 5.3607 11.7025 5.0372 1.4004 1.7097 1.5653 5.8180 9.9857 6.2039 10.1714 9.0884 1.4410 4.0473 1.3509 1.7214 2.7214 1.6416 3.7450 2.4402 1.2512 1.2772 1.2749 1.4973 1.5652 2.1563 1.1313 3.3999 1.7461 1.9099 1.4135 5.6342 3.7393 4.0078 2.1956 1.2386 4.6417 2.5845 1.3663 1.0448 1.0511 1.0544 1.3192 1.5456 1.1710 1.0802 2.0793 2.2390 9.4661 6.3857 6.4432 6.1736 4.7235 1.0297 1.0363 1.0293 1.0984 1.1050 1.1002 1.1046 1.0900 1.1039 1.1047 1.0954 1.0902 1.0960 1.0945 1.0769 1.0767 0.0006 0.0008 0.0012 0.0012 0.0076 0.0149 0.0129 0.0154 0.0290 0.0432 0.0261 0.0200 0.0642 0.0797 0.0942 0.0358 0.0370 0.1794 0.1737 0.1990 0.2170 0.1851 0.2779 0.4958 0.3637 0.3954 0.3802 0.4574 0.3110 0.7500 0.8709 0.7980 0.3058 0.4562 0.7506 1.2033 0.6560 0.6407 1.5737 1.4535 0.3027 2.1634 1.4123 1.5924 0.9929 0.9553 1.8423 4.4964 2.0218 0.5698 0.6975 0.6847 2.5876 4.9636 3.1629 5.4504 4.9071 0.7824 2.3210 0.7839 1.0048 1.6727 1.0478 2.4333 1.6035 0.9137 0.9435 0.9477 1.1481 1.2449 1.7326 0.9338 2.9560 1.5717 1.8058 1.4005 5.6992 4.0252 4.4522 2.4686 1.4138 5.4168 3.0639 1.6667 1.2918 1.3066 1.3111 1.6657 1.9616 1.4898 1.3782 2.6739 2.9906 12.9097 9.1545 9.6932 9.3249 7.4133 5.4486 5.4901 5.4691 6.2186 6.2566 6.2370 6.2765 6.2857 6.4201 6.4346 6.4766 6.4835 6.6036 6.6989 7.7572 7.9247 0.6634 2.0190 1.0456 2.8053 0.0659 5.0922 3.2805 6.7277 0.3483 2.9893 0.1454 0.0407 0.3723 5.8121 6.6959 0.0896 1.6792 6.7690 2.7613 9.0641 5.4456 3.4466 7.5080 3.2466 35.8953 54.7053 0.1887 1.1856 3.2886 25.5467 132.1782 2.5383 31.1387 85.0419 55.8216 9.7043 1.3978 56.2698 3.4310 8.0897 55.1754 0.9145 20.4632 28.9822 35.9375 136.9785 1.7608 108.2624 21.6803 20.0898 59.5549 56.4514 14.4288 9.3680 3.5762 54.5580 13.5939 2.7723 5.3290 5.5438 14.4878 115.9795 15.4136 32.7006 43.1029 0.1788 5.8031 4.8275 13.0087 7.3857 319.1579 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