Gaussian 09 GINC-KIMIK2027 CBGUSER 000216979 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 626.8675100000003 0 1 AuxInfo=1/0/N:17,22,10,13,15,9,19,16,20,12,21,14,11,18,2,3,1,8,4,6,7,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIO1OOO1NCCC3C3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s4s8;s12;s1s11;s13;s2s11;s10;s5s14;s16;s3s18s19;s6s7s15;s5;s9;s9;s10;s10;s13;s13;s15;s15;s17;s17;s17;s19;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28166.inp" -scrdir="/scratch/" chk=000216979.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216979 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 38 127 127 127 16 16 16 16 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 15 16 17 17 17 18 19 19 22 22 22 14 16 20 12 18 22 21 38 21 9 11 12 10 23 24 17 25 26 14 16 13 15 27 28 18 21 29 30 19 31 32 33 20 20 34 35 36 37 2.0973 2.1009 2.0938 1.2167 1.3578 1.4545 1.379 0.9939 1.2081 1.4973 1.4369 1.4143 1.535 1.1128 1.1176 1.5252 1.1099 1.1079 1.3941 1.4153 1.5133 1.5267 1.1149 1.1162 1.4214 1.4964 1.1155 1.1184 1.3914 1.0969 1.0966 1.0959 1.4002 1.4013 1.101 1.0938 1.0995 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 21 9 9 11 8 8 8 10 10 23 9 9 9 17 17 25 8 8 14 4 4 8 12 12 12 15 15 27 1 1 11 13 13 13 21 21 29 2 2 11 10 10 10 31 31 32 5 5 14 16 16 20 3 3 18 6 6 7 5 5 5 35 35 36 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 38 11 12 12 10 23 24 23 24 24 17 25 26 25 26 26 14 16 16 8 13 13 15 27 28 27 28 28 11 18 18 21 29 30 29 30 30 11 19 19 31 32 33 32 33 33 14 20 20 20 34 34 18 19 19 7 15 15 35 36 37 36 37 37 122.0308 112.7405 116.8263 119.8317 123.3417 111.5736 109.084 107.6011 111.0078 110.2306 107.1853 110.5872 109.771 110.5091 110.0803 110.1287 105.6534 120.4577 121.5351 118.0072 119.0823 124.3015 116.5489 110.1823 110.8806 110.2279 110.0538 110.2601 105.1329 125.4951 113.013 121.467 111.1656 110.9189 110.7081 110.6509 109.746 103.3945 123.4336 115.9364 120.6289 111.713 110.8816 111.9635 107.1304 107.6027 107.3035 108.5489 131.8125 119.6376 121.3569 119.4232 119.2198 127.4345 113.7111 118.8535 119.4995 109.5152 130.9841 110.4064 100.4837 110.5561 110.9584 112.906 110.8652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 18 18 18 38 38 11 11 11 12 12 12 9 9 12 12 9 9 11 11 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 16 16 8 8 14 14 4 4 4 8 8 8 12 12 12 27 27 27 28 28 28 1 1 11 11 13 13 29 29 30 30 2 2 11 11 5 5 14 14 16 16 34 34 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 22 22 22 21 21 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 14 20 35 36 37 7 15 10 23 24 10 23 24 14 16 14 16 4 13 4 13 17 25 26 17 25 26 17 25 26 31 32 33 31 32 33 31 32 33 1 18 1 18 2 19 2 19 15 27 28 15 27 28 21 29 30 21 29 30 21 29 30 5 20 5 20 6 7 6 7 6 7 20 34 20 34 3 19 3 19 3 18 3 18 -178.3002 1.3067 -64.6797 178.1292 60.9843 -0.5283 179.1107 -79.7838 43.2214 159.1822 100.0154 -136.9794 -21.0186 -76.0982 103.8323 104.1103 -75.9592 -3.3115 173.8348 176.4741 -6.3797 -179.1404 -57.489 58.6519 58.9584 -179.3902 -63.2493 -59.6509 62.0005 178.1414 60.5615 179.9839 -60.2074 -60.9074 58.515 178.3237 -177.0082 -57.5858 62.2229 -4.1974 177.7441 175.8697 -2.1888 2.7697 -177.6255 -177.2981 2.3066 -0.8509 -122.9399 121.0621 -177.8317 60.0793 -55.9187 170.3551 -66.0809 48.1006 -67.0684 56.4956 170.6771 48.4612 172.0253 -73.7933 1.839 -177.8239 -179.8783 0.4588 167.334 -13.0823 43.6171 -136.7992 -69.8558 109.728 178.934 -1.1709 -0.6992 179.1959 1.9872 -178.3751 -178.4415 1.1961 178.6061 -1.0796 -1.2892 179.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 13041 NPrTT= 64368 LenC2= 11604 LenP2D= 36429. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.78D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Using GEDIIS/GDIIS optimizer. local minimum Step number 151 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00171 0.00194 0.00226 0.00249 0.00374 0.00692 0.00969 0.01334 0.01656 0.01785 0.01856 0.01973 0.01988 0.02028 0.02127 0.02223 0.02414 0.03094 0.03373 0.03679 0.03809 0.03834 0.04358 0.04556 0.04773 0.04893 0.05188 0.05386 0.05480 0.05515 0.05577 0.06851 0.07693 0.08965 0.09436 0.09728 0.10135 0.10618 0.12055 0.12552 0.12847 0.13183 0.13777 0.14114 0.14478 0.14950 0.15340 0.15775 0.15872 0.16064 0.16174 0.16301 0.17661 0.19515 0.20054 0.21642 0.22092 0.22399 0.22811 0.23315 0.24029 0.24619 0.24697 0.25061 0.25209 0.25407 0.26052 0.26989 0.28030 0.28664 0.29247 0.30283 0.30622 0.31490 0.31592 0.31953 0.31988 0.32054 0.32207 0.32544 0.32613 0.32743 0.32887 0.33084 0.33698 0.33874 0.34033 0.34075 0.34172 0.34305 0.34457 0.35155 0.35993 0.37170 0.40498 0.41129 0.43053 0.44794 0.45970 0.47727 0.48387 0.49406 0.50222 0.57873 0.66092 0.67332 0.70773 RFO step: Lambda=-7.83069416D-09. 1 2 0.00040922 0.00000014 0.00000009 0.00000002 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 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 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 4.04903 4.05836 4.04453 2.39548 2.63957 2.80896 2.65027 1.88205 2.36675 2.82951 2.71241 2.65202 2.91792 2.08861 2.08936 2.91785 2.08738 2.08902 2.69729 2.69233 2.89423 2.90420 2.08588 2.09510 2.68674 2.85795 2.08555 2.09453 2.66715 2.09023 2.08741 2.09154 2.68330 2.66316 2.06300 2.07732 2.08837 2.08820 2.02426 1.90440 2.07365 2.05956 2.13952 1.99508 1.87688 1.87113 1.92684 1.90160 1.88897 1.93037 1.89578 1.91952 1.92002 1.92206 1.87511 2.10454 2.13283 2.04562 2.10131 2.13773 2.04349 1.93866 1.93728 1.89311 1.93280 1.90627 1.85310 2.09088 2.05802 2.13427 1.95845 1.95551 1.90334 1.90596 1.89566 1.84033 2.11280 2.04771 2.12258 1.93803 1.93499 1.94578 1.87993 1.88281 1.87963 2.10783 2.10954 2.06343 2.08877 2.09793 2.09648 2.09050 2.08108 2.11137 2.12399 1.94007 2.21892 1.83049 1.92940 1.93072 1.92172 1.92195 1.92749 -1.62912 1.58800 3.13893 1.06811 -1.07250 -0.02347 3.09787 -1.87100 0.27485 2.30272 1.42139 -2.71595 -0.68808 -1.36344 1.75633 1.62009 -1.54334 -0.07821 3.02567 -3.06294 0.04094 -3.06616 -0.95739 1.09021 1.09849 -3.07592 -1.02832 -0.97365 1.13511 -3.10047 1.05195 3.14115 -1.04809 -1.04234 1.04686 3.14080 -3.10592 -1.01672 1.07723 -0.02871 3.10728 3.13366 -0.01354 0.05932 -3.09740 -3.10340 0.02306 -0.30115 -2.45966 1.79404 2.87901 0.72049 -1.30899 2.76437 -1.36729 0.66330 -1.35774 0.79378 2.82437 0.67702 2.82854 -1.42405 0.05989 3.12791 -3.07620 -0.00818 2.84931 -0.31390 0.67021 -2.49300 -1.32836 1.79162 3.11641 -0.03012 -0.01059 3.12607 -0.02913 3.08941 -3.09708 0.02146 3.10620 -0.01246 -0.03045 3.13407 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 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 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 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 0.00001 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 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-0.00013 -0.00030 -0.00030 0.00003 0.00013 0.00020 0.00030 -0.00013 -0.00016 -0.00015 -0.00012 -0.00014 -0.00014 -0.00009 -0.00012 -0.00011 0.00012 0.00012 0.00013 0.00015 0.00016 0.00016 0.00013 0.00013 0.00013 0.00005 0.00000 0.00005 0.00000 0.00000 0.00004 0.00000 0.00003 0.00026 0.00028 0.00028 0.00015 0.00017 0.00018 0.00007 0.00005 0.00004 0.00004 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00007 -0.00010 -0.00002 -0.00005 0.00009 0.00014 0.00011 0.00015 0.00012 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00006 0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00005 0.00001 0.00002 -0.00002 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0.00003 0.00002 0.00001 0.00004 -0.00035 -0.00035 -0.00034 -0.00004 0.00004 -0.00037 -0.00037 -0.00037 -0.00015 -0.00015 -0.00015 -0.00010 -0.00012 -0.00033 -0.00035 -0.00003 0.00013 0.00020 0.00036 -0.00054 -0.00055 -0.00056 -0.00052 -0.00053 -0.00054 -0.00054 -0.00055 -0.00056 0.00037 0.00038 0.00037 0.00040 0.00041 0.00040 0.00040 0.00041 0.00040 -0.00003 -0.00002 -0.00001 0.00000 0.00007 0.00007 0.00006 0.00006 0.00012 0.00016 0.00013 -0.00005 -0.00001 -0.00004 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00006 -0.00004 -0.00007 0.00021 0.00029 0.00022 0.00031 0.00023 0.00032 -0.00003 -0.00002 -0.00003 -0.00002 0.00015 0.00006 0.00019 0.00009 -0.00014 -0.00004 -0.00015 -0.00006 4.04904 4.05836 4.04456 2.39549 2.63957 2.80902 2.65030 1.88205 2.36674 2.82955 2.71243 2.65200 2.91787 2.08861 2.08937 2.91785 2.08738 2.08903 2.69732 2.69232 2.89421 2.90423 2.08588 2.09509 2.68674 2.85794 2.08555 2.09453 2.66716 2.09023 2.08741 2.09155 2.68331 2.66316 2.06300 2.07733 2.08836 2.08820 2.02424 1.90438 2.07364 2.05956 2.13950 1.99506 1.87687 1.87113 1.92686 1.90161 1.88897 1.93038 1.89574 1.91953 1.92002 1.92206 1.87511 2.10454 2.13284 2.04560 2.10133 2.13769 2.04352 1.93865 1.93728 1.89316 1.93277 1.90625 1.85311 2.09086 2.05803 2.13428 1.95844 1.95551 1.90335 1.90595 1.89569 1.84031 2.11282 2.04768 2.12259 1.93804 1.93499 1.94579 1.87994 1.88280 1.87961 2.10782 2.10956 2.06341 2.08876 2.09792 2.09648 2.09052 2.08105 2.11138 2.12397 1.94008 2.21893 1.83047 1.92938 1.93069 1.92175 1.92198 1.92751 -1.62911 1.58804 3.13858 1.06776 -1.07284 -0.02350 3.09791 -1.87137 0.27448 2.30235 1.42124 -2.71610 -0.68823 -1.36354 1.75620 1.61975 -1.54369 -0.07824 3.02580 -3.06274 0.04130 -3.06669 -0.95793 1.08966 1.09797 -3.07646 -1.02887 -0.97419 1.13456 -3.10103 1.05231 3.14153 -1.04772 -1.04194 1.04727 3.14121 -3.10552 -1.01631 1.07763 -0.02874 3.10726 3.13364 -0.01355 0.05940 -3.09733 -3.10335 0.02311 -0.30103 -2.45950 1.79417 2.87896 0.72048 -1.30903 2.76441 -1.36727 0.66330 -1.35772 0.79378 2.82435 0.67702 2.82852 -1.42409 0.05986 3.12785 -3.07623 -0.00825 2.84952 -0.31361 0.67043 -2.49270 -1.32813 1.79193 3.11638 -0.03014 -0.01062 3.12605 -0.02897 3.08947 -3.09689 0.02156 3.10607 -0.01250 -0.03061 3.13401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.002039 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.713881e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 15 16 17 17 17 18 19 19 22 22 22 14 16 20 12 18 22 21 38 21 9 11 12 10 23 24 17 25 26 14 16 13 15 27 28 18 21 29 30 19 31 32 33 20 20 34 35 36 37 2.1427 2.1476 2.1403 1.2676 1.3968 1.4864 1.4025 0.9959 1.2524 1.4973 1.4353 1.4034 1.5441 1.1052 1.1056 1.5441 1.1046 1.1055 1.4273 1.4247 1.5316 1.5368 1.1038 1.1087 1.4218 1.5124 1.1036 1.1084 1.4114 1.1061 1.1046 1.1068 1.4199 1.4093 1.0917 1.0993 1.1051 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 21 9 9 11 8 8 8 10 10 23 9 9 9 17 17 25 8 8 14 4 4 8 12 12 12 15 15 27 1 1 11 13 13 13 21 21 29 2 2 11 10 10 10 31 31 32 5 5 14 16 16 20 3 3 18 6 6 7 5 5 5 35 35 36 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 38 11 12 12 10 23 24 23 24 24 17 25 26 25 26 26 14 16 16 8 13 13 15 27 28 27 28 28 11 18 18 21 29 30 29 30 30 11 19 19 31 32 33 32 33 33 14 20 20 20 34 34 18 19 19 7 15 15 35 36 37 36 37 37 115.9814 109.1141 118.8114 118.0041 122.5855 114.3094 107.5374 107.208 110.3999 108.9534 108.2298 110.6019 108.6201 109.9802 110.0092 110.126 107.4361 120.5815 122.202 117.2053 120.3961 122.4832 117.0836 111.0771 110.998 108.4673 110.7412 109.2211 106.1751 119.7989 117.9157 122.2847 112.2111 112.0422 109.0536 109.2035 108.6136 105.4432 121.0543 117.3252 121.6151 111.0407 110.867 111.4848 107.7123 107.8771 107.6946 120.7696 120.868 118.2257 119.6776 120.2024 120.1195 119.7769 119.2374 120.9728 121.6954 111.1581 127.1348 104.8796 110.5465 110.6221 110.1066 110.1195 110.4371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 22 22 18 18 18 38 38 11 11 11 12 12 12 9 9 12 12 9 9 11 11 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 8 8 16 16 8 8 14 14 4 4 4 8 8 8 12 12 12 27 27 27 28 28 28 1 1 11 11 13 13 29 29 30 30 2 2 11 11 5 5 14 14 16 16 34 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 18 18 22 22 22 21 21 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 14 20 35 36 37 7 15 10 23 24 10 23 24 14 16 14 16 4 13 4 13 17 25 26 17 25 26 17 25 26 31 32 33 31 32 33 31 32 33 1 18 1 18 2 19 2 19 15 27 28 15 27 28 21 29 30 21 29 30 21 29 30 5 20 5 20 6 7 6 7 6 7 20 34 20 34 3 19 3 19 3 18 3 -93.3415 90.9857 179.8474 61.1982 -61.4498 -1.3446 177.4949 -107.2003 15.7477 131.936 81.4397 -155.6124 -39.424 -78.1191 100.63 92.8241 -88.4268 -4.4812 173.3582 -175.4937 2.3456 -175.6777 -54.8543 62.4646 62.939 -176.2375 -58.9186 -55.7862 65.0373 -177.6439 60.272 179.9744 -60.0512 -59.7219 59.9805 179.9548 -177.9561 -58.2537 61.7207 -1.6449 178.0339 179.5453 -0.776 3.3989 -177.4681 -177.812 1.321 -17.2544 -140.9283 102.791 164.9549 41.2811 -74.9997 158.387 -78.3402 38.0043 -77.7926 45.4802 161.8247 38.7905 162.0632 -81.5922 3.4314 179.2161 -176.2531 -0.4684 163.2533 -17.9853 38.4002 -142.8384 -76.1094 102.652 178.5574 -1.7256 -0.6066 179.1104 -1.669 177.01 -177.4494 1.2296 177.9724 -0.7137 -1.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 626.8675100000003 AuxInfo=1/0/N:17,22,10,13,15,9,19,16,20,12,21,14,11,18,2,3,1,8,4,6,7,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIO1OOO1NCCC3C3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s4s8;s12;s1s11;s13;s2s11;s10;s5s14;s16;s3s18s19;s6s7s15;s5;s9;s9;s10;s10;s13;s13;s15;s15;s17;s17;s17;s19;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223688 0.000000 6.071022 5.834482 0.000000 4.845413 4.404680 8.435501 0.000000 2.750018 6.238538 3.637039 6.697043 0.000000 7.581855 6.597165 9.709570 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3.817652 5.024535 4.439442 2.732810 5.188522 5.651393 5.951276 6.307143 6.887036 1.791247 0.000000 5.648096 3.893040 8.662883 2.720211 7.508715 7.279012 7.206896 2.762115 2.166456 1.104596 3.950756 3.008442 4.386772 5.121803 5.008647 4.409887 2.184364 6.354842 5.773416 6.605305 6.503341 8.441347 3.088799 2.520788 0.000000 5.578767 3.207786 7.522019 3.995705 6.770254 8.241167 7.858745 2.841331 2.184672 1.105464 3.453991 3.744365 4.958586 4.604303 5.930503 3.580246 2.186508 5.586853 4.749217 5.620415 7.329427 7.904477 2.522678 3.089742 1.781561 0.000000 4.620802 3.272926 6.227902 3.273736 5.409490 4.075532 3.223277 2.696756 4.170353 4.862216 2.619435 2.185316 1.103801 3.450167 2.186727 2.785833 6.357392 4.242418 3.709604 4.338355 2.943126 5.640779 4.745187 4.608841 4.635097 4.876759 0.000000 3.579632 4.826665 6.705260 3.052682 5.037407 4.003528 2.521040 2.888920 4.224076 5.308484 3.012488 2.156518 1.108678 3.246415 2.170924 3.830245 6.620513 4.200694 4.666512 4.819287 2.624834 5.038046 4.746687 4.285945 5.150260 5.625919 1.768999 0.000000 6.367971 4.527585 8.662547 3.147585 7.777879 2.516395 3.265925 4.154107 5.299358 5.586115 4.750276 2.959200 2.202933 5.698142 1.103624 4.962299 6.962689 6.662822 6.033082 6.796700 2.145514 7.905590 6.208508 5.433995 4.879281 5.816725 2.473022 3.089339 0.000000 5.585556 5.569863 9.130357 2.391541 7.603322 2.789697 3.071764 4.000700 4.961581 5.524934 4.847540 2.603892 2.168534 5.533093 1.108379 5.525035 6.713495 6.675185 6.662428 7.163961 2.141454 7.670241 5.886337 4.745976 4.868698 6.054155 3.075764 2.645181 1.760097 0.000000 5.854879 6.107267 9.793151 4.171999 8.119989 9.227915 8.910909 4.182724 2.801385 2.198626 5.305989 4.673546 6.203872 6.021937 6.925992 6.091986 1.106102 7.265477 7.307338 7.812947 8.356920 9.180285 3.191820 2.535072 2.537908 3.110384 6.646089 6.658037 7.043433 6.537680 0.000000 6.967563 5.606968 9.829403 5.028609 8.720504 9.803392 9.656835 4.734624 3.506087 2.195302 5.672251 5.357775 6.806169 6.617380 7.525559 6.060948 1.104611 7.713716 7.218685 7.954506 9.012766 9.892454 3.821965 3.755161 2.536172 2.527445 7.004812 7.442899 7.409190 7.312136 1.785237 0.000000 5.768448 5.707754 8.792154 5.099298 7.425816 10.012440 9.447385 4.232823 2.806651 2.204758 4.942507 5.179506 6.623122 5.576500 7.625610 5.522301 1.106797 6.592073 6.527364 6.992967 9.019675 8.673854 2.628569 3.088769 3.113293 2.559907 6.821236 7.030394 7.733147 7.467949 1.788876 1.785597 0.000000 6.052122 3.100505 3.141496 6.667102 4.619900 8.105406 7.011397 4.676822 5.566166 5.952255 3.461443 5.491296 5.273399 3.909784 6.497947 2.175791 7.224853 3.449307 1.091695 2.173003 7.078335 5.395638 5.371505 6.551302 6.350894 5.227526 4.331376 5.514745 6.496484 7.348927 8.017100 7.717929 7.162398 0.000000 4.270414 8.213315 4.320902 8.238738 2.063268 9.436467 7.210585 6.623813 7.331442 8.724953 5.573111 7.211364 6.847238 4.214705 8.127609 6.095120 9.605384 3.322754 5.536984 4.203173 8.094368 1.099272 6.793646 7.583297 9.298568 8.732342 6.707059 5.996199 8.935178 8.596958 9.824245 10.603350 9.271992 6.319414 0.000000 3.224278 7.136375 4.652887 6.705562 2.140991 7.662139 5.440599 5.344941 6.258054 7.681197 4.441312 5.690699 5.181111 3.198714 6.383620 5.119233 8.703695 2.752577 4.871812 3.802814 6.312865 1.105120 5.958227 6.441271 8.090932 7.786142 5.141349 4.261646 7.237743 6.844256 8.854966 9.701073 8.562646 5.766280 1.806911 0.000000 4.635553 7.118551 3.234946 7.797166 2.141869 8.404520 6.258094 6.140262 7.126108 8.391826 4.930789 6.638194 6.012527 3.831687 7.245903 5.124594 9.494809 2.755504 4.397353 3.171697 7.124550 1.105029 6.740532 7.546321 8.852478 8.260506 5.639569 5.276366 7.932445 7.909444 9.831662 10.410556 9.289934 5.042409 1.806978 1.815269 0.000000 7.996990 7.529764 10.065508 5.970539 9.115804 0.995935 2.389981 6.964399 8.241229 8.853439 7.236812 5.756169 4.479336 7.681600 3.271071 7.505516 10.193063 8.347980 8.185775 8.583025 1.968131 8.657288 9.020222 8.195750 8.226077 9.138176 4.752933 4.551357 3.475572 3.651647 10.133444 10.751178 10.893967 8.626313 9.571612 7.818232 8.520738 0.000000 0.1141864 0.0809196 0.0686854 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13041 NPrTT= 64368 LenC2= 11620 LenP2D= 36344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.91D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -931.431635703532 -930.945526740674 0.486108962858 -931.459713035729 -0.514186295055 -931.701236225721 -0.241523189992 -931.796549549374 -0.095313323653 -931.829364470984 -0.032814921609 -931.834429075583 -0.005064604599 -931.835345747920 -0.000916672338 -931.835393153402 -0.000047405482 -931.835398733126 -0.000005579724 -931.835400066377 -0.000001333250 -931.835400286602 -0.000000220226 -931.835400328376 -0.000000041774 -931.835400331893 -0.000000003517 -931.835400332774 -0.000000000881 -931.835400332829 -0.000000000055 -931.835400332811 0.000000000018 -931.835400333 17 9.046004103956e+02 -5.580993606023e+03 2.034894621871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306361. IVT= 216761 IEndB= 216761 NGot= 939524096 MDV= 406606216 LenX= 406606216 LenY= 406540750 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.63654295e+00 9.05886660e-02 -9.00507608e-02 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 53 53 53 8 8 8 8 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 -0.018170512 -0.004567060 0.014915178 -0.010859851 -0.005348648 -0.010500836 0.019384761 0.005566203 -0.012380906 -0.066019056 -0.024757049 0.017113236 0.022925665 0.007644412 -0.000006784 -0.030567912 0.002979100 -0.005616193 0.064006758 0.030234956 0.006176108 0.007015978 0.000826165 0.002595748 -0.006126458 0.005546571 0.001950704 -0.002081040 0.000898792 -0.004391624 -0.023812404 -0.005020649 0.002291900 0.062231675 0.010708563 -0.010076316 0.009552088 0.008849816 -0.002549127 0.006392083 0.001196288 -0.006754280 -0.005380218 -0.012982733 0.002317755 0.002554689 -0.000329978 -0.000266318 -0.000576389 -0.006207136 -0.001880697 -0.012535341 -0.005065308 0.004783021 0.002532827 0.000995326 -0.015455297 -0.003146169 -0.001218688 0.000246407 -0.046541896 -0.021360415 -0.004799818 -0.000159315 0.001680326 0.017437367 -0.001994156 0.000917900 -0.003749591 0.006020659 0.002114862 -0.005809305 0.001092889 0.000708183 0.003174532 0.000741850 0.000163474 0.001729895 -0.002780618 -0.000444283 0.005509616 -0.003520422 -0.003507510 -0.002447230 0.004235500 0.005659257 0.003589870 0.004530530 0.003017167 -0.005075759 -0.005104239 0.000215389 0.003324939 0.000195543 -0.004220946 -0.003875237 0.005625418 -0.000555731 0.004302110 -0.001214596 -0.000089802 0.005918754 0.006023558 -0.000248039 -0.001044682 0.007277445 0.002844964 -0.000171716 0.003921954 0.003961393 -0.001715716 0.004328722 -0.000805128 0.001190291 0.066019056 0.014092496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.865608467737 -931.865614555904 -0.000006088167 -931.865614525942 0.000000029962 -931.865614567781 -0.000000041839 -931.865614571754 -0.000000003973 -931.865614572793 -0.000000001040 -931.865614572874 -0.000000000081 -931.865614572858 0.000000000016 -931.865614573 8 9.036179389318e+02 -5.550194475690e+03 2.019990822748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306361. IVT= 216761 IEndB= 216761 NGot= 939524096 MDV= 406606216 LenX= 406606216 LenY= 406540750 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= 32640 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812874 -18.804296 -18.770283 -18.742866 -14.048761 -10.041565 -10.009251 -10.006021 -9.993807 -9.987149 -9.986693 -9.985745 -9.959495 -9.953666 -9.935579 -9.918315 -9.916594 -9.892066 -9.884201 -1.019091 -0.984337 -0.958080 -0.938552 -0.880987 -0.818574 -0.739537 -0.736898 -0.733356 -0.706870 -0.671487 -0.662563 -0.656803 -0.651654 -0.631159 -0.611635 -0.580439 -0.566029 -0.546163 -0.532704 -0.519656 -0.484883 -0.474399 -0.466361 -0.448201 -0.442951 -0.426778 -0.426619 -0.420158 -0.413661 -0.407110 -0.401183 -0.398716 -0.389930 -0.376479 -0.372903 -0.359871 -0.350687 -0.348950 -0.346515 -0.343449 -0.333965 -0.327334 -0.322686 -0.321463 -0.310427 -0.304504 -0.298287 -0.291116 -0.283640 -0.278905 -0.259773 -0.253301 -0.253070 -0.250703 -0.243559 -0.237993 -0.235467 -0.229840 -0.220014 -0.211376 -0.113065 -0.086019 -0.080446 -0.073789 -0.070528 -0.053732 -0.033524 0.011145 0.018387 0.024245 0.027352 0.035041 0.036825 0.037767 0.040936 0.042123 0.045189 0.055136 0.057882 0.088543 0.107022 0.113029 0.118263 0.119914 0.124422 0.133398 0.138509 0.139006 0.144561 0.151995 0.156972 0.159769 0.165222 0.168934 0.172707 0.178456 0.179368 0.183980 0.191622 0.196623 0.199750 0.205441 0.209151 0.211041 0.219538 0.219869 0.234203 0.249351 0.256070 0.257951 0.268698 0.271913 0.278200 0.284369 0.292458 0.298338 0.301534 0.307489 0.312969 0.314236 0.326403 0.331791 0.335935 0.346118 0.352842 0.357157 0.368018 0.376069 0.386030 0.390275 0.394537 0.398640 0.405800 0.409390 0.415778 0.428745 0.433444 0.440951 0.447611 0.450723 0.458743 0.470226 0.480516 0.484078 0.497841 0.509145 0.514807 0.524715 0.532253 0.548659 0.562515 0.579640 0.597733 0.602365 0.610675 0.616596 0.653802 0.670076 0.678069 0.705242 0.709661 0.741518 0.749306 0.768374 0.781195 0.783378 0.801309 0.808884 0.822148 0.833788 0.842629 0.858246 0.865224 0.874986 0.880897 0.890290 0.898609 0.918729 0.936935 0.940866 0.963087 0.980177 0.988584 0.990391 1.005090 1.017463 1.038051 1.044584 1.050772 1.068338 1.080050 1.093287 1.097712 1.114658 1.135589 1.149423 1.156019 1.170657 1.191387 1.216358 1.217934 1.261436 1.268568 1.293659 1.316561 1.359266 1.423041 1.447636 1.557686 1.564230 1.685384 1.713646 1.735485 12.745646 13.854166 14.080980 22.252701 22.379571 22.455222 22.498233 22.513387 22.528729 22.543073 22.598916 22.615422 22.632687 22.651889 22.671248 22.675408 22.767520 31.560183 41.448010 41.523634 41.539666 41.565396 29.116130 29.116958 29.117310 29.117287 22.045227 15.958074 15.957792 15.955902 15.955805 15.956117 15.955690 15.956408 15.958622 15.954031 15.958269 15.955438 15.955121 15.957940 15.957682 2.510096 2.503791 2.409979 2.855629 2.006055 1.621575 1.402007 1.435758 1.507822 1.382252 1.229871 0.588134 1.032381 1.514048 1.351817 1.562337 1.505986 1.404578 1.673780 1.497594 1.604277 1.362443 1.379329 1.485502 1.416161 1.242215 1.223390 1.273828 1.802773 1.621625 1.146573 1.139003 1.415891 1.425948 1.203579 1.125275 1.876753 1.235609 1.331375 1.299315 1.254147 1.796263 1.619512 1.517405 1.422106 1.253023 1.123191 1.226569 1.053805 1.157741 2.401095 1.213231 0.924470 0.660332 0.642192 1.285890 2.282665 1.199702 1.100493 1.879848 2.283130 1.251937 1.495908 1.569891 1.312789 1.283960 2.260626 2.135387 0.883501 0.541248 0.637207 0.650880 0.728940 1.060804 0.358129 0.682756 0.492813 0.602421 0.337872 1.409454 1.651291 1.218340 1.149532 1.256740 1.318991 1.546558 1.522066 1.420806 1.610974 1.795715 1.369741 1.438336 1.542071 1.308781 1.218537 1.200245 1.467568 1.306278 1.439237 1.422812 1.381196 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.03803 0.96352 1.06620 1.05900 0.69347 0.79239 0.83446 0.30026 0.03609 0.03392 0.01369 1.03774 0.96366 0.91736 1.03716 0.86928 0.60142 0.80721 0.53911 0.02198 0.03080 0.02505 1.03694 0.96096 0.75501 1.03124 1.03587 0.37551 0.80367 0.76519 0.01184 0.02563 0.03250 1.13251 0.85918 0.97098 0.87126 1.08123 1.26407 1.03270 0.27629 0.41296 0.36297 1.13233 0.85940 0.94216 0.91209 1.19310 1.03349 1.20357 0.37353 0.26590 0.35733 1.13238 0.85935 0.95564 0.88997 1.15552 1.04156 1.24440 0.39127 0.25088 0.49233 1.13254 0.85917 0.97698 0.85305 1.10772 1.23594 1.03133 0.31500 0.37575 0.35737 1.15918 0.83098 0.81107 0.76860 0.95205 0.97250 1.15853 0.05533 0.14373 0.39161 1.17437 0.81414 0.73674 0.64780 0.95524 0.75099 0.91124 0.17441 0.02436 0.15848 1.17429 0.81426 0.72650 0.60865 0.92158 0.85230 0.88691 0.18131 0.04818 0.13269 1.17435 0.81393 0.75598 0.36066 0.83854 0.83645 0.89856 -0.01215 0.11384 -0.39654 1.17458 0.81407 0.78870 0.27542 0.82408 0.89491 0.74576 0.04488 0.08765 0.15166 1.17421 0.81412 0.72106 0.67678 0.89444 0.86333 0.93857 0.10466 0.11057 0.21258 1.17455 0.81376 0.73731 0.78150 0.90198 0.82950 0.78943 0.19881 0.29272 0.09872 1.17420 0.81419 0.72479 0.65359 0.90265 0.84194 0.95637 0.12020 0.05997 0.23664 1.17455 0.81378 0.74078 0.74415 0.85569 0.81784 0.84508 0.17570 0.28772 0.07696 1.17425 0.81438 0.72418 0.68889 0.91808 0.87514 0.90985 0.22007 0.15270 0.20932 1.17440 0.81394 0.76674 0.31151 0.84260 0.84117 0.85921 -0.13448 0.11918 -0.21424 1.17438 0.81403 0.75806 0.50869 0.87542 0.78790 0.95634 -0.09602 0.15460 0.17874 1.17453 0.81390 0.73949 0.75527 0.80654 0.81604 0.90521 0.13771 0.28024 0.12804 1.17472 0.81395 0.81082 0.24594 0.77405 0.91782 0.71829 0.07844 0.11673 0.16375 1.17439 0.81430 0.74910 0.69667 0.98064 0.68506 0.95447 0.20394 0.06363 0.18850 0.51431 0.26362 0.50966 0.23907 0.51180 0.24428 0.51369 0.28004 0.51051 0.23215 0.50206 0.22018 0.50634 0.23202 0.49694 0.20827 0.50994 0.27097 0.51048 0.26656 0.51069 0.28274 0.51038 0.21168 0.51211 0.24039 0.51133 0.24895 0.51154 0.25219 0.47330 0.15051 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 I I I O O O O 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 0.168953 0.149243 0.165626 -0.264157 -0.272891 -0.413296 -0.244849 -0.243586 -0.347765 -0.346651 0.616377 0.198290 -0.510325 -0.618263 -0.484542 -0.532254 -0.686853 0.619963 -0.112142 -0.556977 0.185484 -0.510692 0.222073 0.251269 0.243924 0.206274 0.257342 0.277758 0.261641 0.294797 0.219087 0.222962 0.206568 0.277936 0.247501 0.239718 0.236269 0.376186 0.00000 7.00850519e-01 4.23094083e-01 -4.58944317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7814 1.0754 -1.1665 2.3855 -177.5228 -164.5603 -166.5317 2.2313 3.3978 1.2407 -7.9845 4.9780 3.0066 2.2313 3.3978 1.2407 -157.4052 69.3774 91.9098 -102.6051 95.4334 6.3257 -61.8322 17.4752 24.3476 7.5159 -7520.6559 -3955.4179 -3105.6740 -32.5550 109.9724 -359.6741 -140.2851 224.6167 -35.5060 -1681.9679 -1745.6019 -1266.7113 45.1497 133.5257 24.5333 0 -931.8656146 6.816E-9 9.182E-6 -5.9363096,3.7009905,2.2353191,1.6588976,2.5262079,0.9224147 C01 [X(C14H16I3N1O4)] 0.7008505 0.4230941 -0.4589443 @ -0.000002623 -0.000012393 -0.000001862 -0.000007121 0.000009123 0.000000015 -0.000001373 -0.000007848 -0.000015807 -0.000005194 0.000009422 -0.000001161 0.000008160 -0.000014247 -0.000011202 -0.000006101 0.000013374 0.000012963 0.000007149 0.000002825 0.000004930 -0.000007522 0.000013522 -0.000016422 -0.000007190 -0.000022088 -0.000005003 0.000003877 0.000008108 0.000007210 -0.000009641 -0.000008281 -0.000004409 0.000017407 0.000005711 0.000018529 0.000008281 -0.000009789 0.000012620 0.000017748 -0.000000028 -0.000002990 -0.000005344 0.000012854 0.000005697 -0.000007061 -0.000000782 -0.000001471 -0.000005724 0.000002185 -0.000009991 -0.000007815 -0.000002660 -0.000008450 0.000001940 0.000001971 -0.000010427 -0.000007889 -0.000002748 -0.000001294 0.000013638 -0.000008954 0.000035776 0.000010734 0.000010831 0.000002449 0.000000330 -0.000005849 -0.000006442 -0.000000571 0.000004714 -0.000004557 -0.000006266 0.000005970 0.000001733 -0.000010905 0.000005308 -0.000012921 -0.000002033 0.000004065 0.000003781 0.000001165 -0.000000415 0.000007392 -0.000001041 0.000005382 0.000010819 0.000001379 0.000003314 0.000013853 -0.000003199 -0.000001182 -0.000006180 -0.000004136 0.000003491 -0.000009930 -0.000006111 -0.000001476 -0.000008272 -0.000008602 0.000005591 -0.000006306 0.000009123 -0.000012960 -0.000004288 0.000010932 -0.000014799 -0.000004741 0.000004726 -0.000008699 -0.000006463 0.000006873 0.000007434 0.000022823 626.8675100000003 AuxInfo=1/0/N:17,22,10,13,15,9,19,16,20,12,21,14,11,18,2,3,1,8,4,6,7,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIO1OOO1NCCC3C3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s4s8;s12;s1s11;s13;s2s11;s10;s5s14;s16;s3s18s19;s6s7s15;s5;s9;s9;s10;s10;s13;s13;s15;s15;s17;s17;s17;s19;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216979 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 626.8675100000003 0 1 AuxInfo=1/0/N:17,22,10,13,15,9,19,16,20,12,21,14,11,18,2,3,1,8,4,6,7,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIO1OOO1NCCC3C3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s4s8;s12;s1s11;s13;s2s11;s10;s5s14;s16;s3s18s19;s6s7s15;s5;s9;s9;s10;s10;s13;s13;s15;s15;s17;s17;s17;s19;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6665.inp" -scrdir="/scratch/" chk=000216979-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 000216979 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 38 127 127 127 16 16 16 16 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 0 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 (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| 0.000341 0.000077 0.111794 0.027793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.584297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.7200669313 255 577 255 80 80 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 38 38 38 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 0 626.8675100000003 AuxInfo=1/0/N:17,22,10,13,15,9,19,16,20,12,21,14,11,18,2,3,1,8,4,6,7,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIO1OOO1NCCC3C3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s4s8;s12;s1s11;s13;s2s11;s10;s5s14;s16;s3s18s19;s6s7s15;s5;s9;s9;s10;s10;s13;s13;s15;s15;s17;s17;s17;s19;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.215740 0.000000 6.136844 6.092501 0.000000 4.505719 4.659822 8.556331 0.000000 3.216351 6.380682 3.266895 6.859489 0.000000 7.507186 6.747469 9.762327 5.087864 8.783642 0.000000 5.786300 6.432791 8.053295 4.879439 6.788377 2.319745 0.000000 3.282483 3.357383 6.429496 2.318756 4.934956 6.180313 5.308111 0.000000 3.616074 4.133121 7.225642 2.758914 5.575997 7.415260 6.660617 1.497313 0.000000 5.156515 3.913378 8.058549 3.269242 6.865424 7.945659 7.578847 2.555330 1.544096 0.000000 3.109334 3.130284 4.995490 3.637951 3.766879 6.565996 5.352185 1.435347 2.524610 3.547888 0.000000 3.826996 3.826437 7.320684 1.267634 5.773239 4.931279 4.320021 1.403386 2.486909 3.284983 2.489858 0.000000 4.225029 4.022463 6.972331 2.457213 5.654033 3.749207 2.904820 2.504464 3.879333 4.694637 2.878321 1.531559 0.000000 2.142653 4.450715 4.430080 4.496286 2.450384 7.141342 5.522449 2.486398 3.298456 4.595725 1.427344 3.400327 3.580873 0.000000 5.533274 4.893902 8.328552 2.813611 7.105142 2.405264 2.478458 3.807123 5.010873 5.589110 4.378733 2.529918 1.536839 5.108903 0.000000 4.433524 2.147592 4.417406 4.543429 4.234512 6.846476 5.807565 2.503915 3.501754 4.058072 1.424718 3.387944 3.488345 2.434449 4.848464 0.000000 5.893893 5.340730 9.128353 4.351280 7.772502 9.278013 8.928131 3.898036 2.538939 1.544061 4.854659 4.609886 6.095114 5.683848 6.933297 5.436386 0.000000 3.076490 4.984829 3.100895 5.857735 1.396798 7.916419 6.129633 3.801225 4.590004 5.767970 2.495308 4.698831 4.611263 1.421761 6.108355 2.838893 6.827085 0.000000 4.960467 3.063818 3.084364 5.882832 3.739149 7.648109 6.391389 3.797165 4.722596 5.326565 2.475898 4.678174 4.532051 2.818093 5.884958 1.411396 6.602202 2.462109 0.000000 4.413046 4.403323 2.140272 6.428514 2.449994 8.145633 6.539828 4.290793 5.155592 6.050582 2.856062 5.204908 5.002409 2.438694 6.439428 2.438803 7.205912 1.419943 1.409284 0.000000 6.137410 5.953437 8.570156 4.217143 7.408527 1.402466 1.252428 5.019565 6.317014 7.028127 5.315926 3.846457 2.531076 5.785229 1.512363 5.717762 8.381689 6.569714 6.508617 6.896553 0.000000 3.747945 7.192490 3.779109 7.362561 1.486437 8.481561 6.305306 5.726955 6.568751 7.928002 4.628973 6.278377 5.842707 3.342239 7.138564 5.102241 8.921771 2.445336 4.584408 3.322035 7.137343 0.000000 3.322557 4.507637 6.685018 3.788342 4.974540 8.245187 7.255789 2.112071 1.105243 2.189871 2.549895 3.349796 4.574278 2.977848 5.859147 3.508526 2.813154 4.109891 4.495398 4.731004 7.063526 6.123233 0.000000 3.504653 5.090333 8.025777 2.479061 6.014875 7.381961 6.653954 2.108061 1.105643 2.171562 3.286874 2.606912 4.059381 3.817652 5.024535 4.439442 2.732810 5.188523 5.651393 5.951276 6.307142 6.887037 1.791247 0.000000 5.648096 3.893040 8.662883 2.720211 7.508715 7.279012 7.206896 2.762114 2.166456 1.104597 3.950756 3.008442 4.386772 5.121804 5.008647 4.409887 2.184365 6.354842 5.773416 6.605305 6.503340 8.441347 3.088799 2.520788 0.000000 5.578767 3.207786 7.522018 3.995705 6.770254 8.241168 7.858744 2.841331 2.184672 1.105463 3.453991 3.744365 4.958587 4.604303 5.930503 3.580246 2.186508 5.586853 4.749217 5.620415 7.329427 7.904477 2.522678 3.089742 1.781562 0.000000 4.620803 3.272926 6.227901 3.273737 5.409490 4.075533 3.223277 2.696756 4.170353 4.862217 2.619435 2.185317 1.103802 3.450167 2.186728 2.785832 6.357392 4.242418 3.709603 4.338355 2.943126 5.640779 4.745188 4.608841 4.635097 4.876759 0.000000 3.579632 4.826665 6.705260 3.052682 5.037407 4.003529 2.521039 2.888920 4.224076 5.308485 3.012488 2.156519 1.108677 3.246415 2.170925 3.830245 6.620514 4.200694 4.666512 4.819288 2.624833 5.038046 4.746687 4.285945 5.150259 5.625919 1.768999 0.000000 6.367971 4.527585 8.662546 3.147585 7.777879 2.516396 3.265925 4.154107 5.299357 5.586115 4.750275 2.959200 2.202933 5.698142 1.103624 4.962299 6.962689 6.662823 6.033083 6.796700 2.145514 7.905589 6.208508 5.433994 4.879280 5.816725 2.473022 3.089339 0.000000 5.585556 5.569863 9.130357 2.391541 7.603322 2.789698 3.071764 4.000699 4.961580 5.524934 4.847540 2.603892 2.168534 5.533093 1.108379 5.525035 6.713496 6.675185 6.662428 7.163961 2.141454 7.670240 5.886337 4.745976 4.868698 6.054155 3.075765 2.645180 1.760097 0.000000 5.854879 6.107267 9.793151 4.171999 8.119989 9.227916 8.910909 4.182724 2.801385 2.198626 5.305989 4.673546 6.203872 6.021938 6.925993 6.091986 1.106102 7.265477 7.307338 7.812947 8.356920 9.180285 3.191819 2.535072 2.537908 3.110384 6.646089 6.658037 7.043433 6.537681 0.000000 6.967563 5.606968 9.829402 5.028609 8.720504 9.803393 9.656835 4.734624 3.506087 2.195302 5.672251 5.357774 6.806169 6.617380 7.525559 6.060948 1.104611 7.713716 7.218686 7.954506 9.012765 9.892454 3.821965 3.755160 2.536172 2.527445 7.004812 7.442898 7.409189 7.312136 1.785236 0.000000 5.768449 5.707755 8.792153 5.099299 7.425816 10.012441 9.447385 4.232823 2.806652 2.204758 4.942507 5.179506 6.623123 5.576501 7.625611 5.522301 1.106797 6.592073 6.527364 6.992967 9.019675 8.673854 2.628569 3.088769 3.113293 2.559907 6.821236 7.030394 7.733147 7.467949 1.788876 1.785597 0.000000 6.052123 3.100504 3.141496 6.667101 4.619900 8.105406 7.011396 4.676822 5.566165 5.952255 3.461443 5.491295 5.273399 3.909784 6.497947 2.175790 7.224853 3.449308 1.091695 2.173003 7.078335 5.395639 5.371505 6.551301 6.350894 5.227525 4.331375 5.514745 6.496484 7.348927 8.017099 7.717929 7.162398 0.000000 4.270414 8.213316 4.320902 8.238738 2.063268 9.436468 7.210585 6.623813 7.331442 8.724953 5.573111 7.211364 6.847237 4.214704 8.127609 6.095120 9.605383 3.322754 5.536984 4.203173 8.094367 1.099272 6.793647 7.583297 9.298568 8.732342 6.707059 5.996199 8.935178 8.596958 9.824245 10.603350 9.271991 6.319414 0.000000 3.224278 7.136376 4.652887 6.705561 2.140991 7.662140 5.440599 5.344941 6.258053 7.681197 4.441312 5.690699 5.181110 3.198713 6.383620 5.119233 8.703695 2.752577 4.871812 3.802814 6.312865 1.105119 5.958227 6.441270 8.090932 7.786142 5.141349 4.261646 7.237743 6.844256 8.854966 9.701073 8.562645 5.766281 1.806911 0.000000 4.635553 7.118552 3.234946 7.797165 2.141869 8.404520 6.258094 6.140262 7.126108 8.391826 4.930790 6.638194 6.012527 3.831687 7.245903 5.124595 9.494810 2.755504 4.397353 3.171697 7.124550 1.105029 6.740533 7.546322 8.852478 8.260506 5.639568 5.276367 7.932445 7.909444 9.831662 10.410556 9.289935 5.042409 1.806978 1.815270 0.000000 7.996990 7.529764 10.065508 5.970538 9.115804 0.995935 2.389981 6.964398 8.241228 8.853439 7.236811 5.756169 4.479336 7.681600 3.271070 7.505516 10.193063 8.347980 8.185775 8.583025 1.968131 8.657288 9.020221 8.195749 8.226076 9.138176 4.752933 4.551357 3.475572 3.651647 10.133444 10.751177 10.893967 8.626313 9.571612 7.818231 8.520737 0.000000 C14H16I3NO4 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 0 626.8675100000003 AuxInfo=1/0/N:17,22,10,13,15,9,19,16,20,12,21,14,11,18,2,3,1,8,4,6,7,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:38IIIO1OOO1NCCC3C3CC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s8;s4s8;s12;s1s11;s13;s2s11;s10;s5s14;s16;s3s18s19;s6s7s15;s5;s9;s9;s10;s10;s13;s13;s15;s15;s17;s17;s17;s19;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1141864 0.0809196 0.0686854 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= 13041 NPrTT= 64368 LenC2= 11620 LenP2D= 36344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 3.91D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -931.463672470792 -930.876220019053 0.587452451739 -931.511628332421 -0.635408313368 -931.694842292075 -0.183213959654 -931.819515422010 -0.124673129935 -931.856737318742 -0.037221896731 -931.863688643606 -0.006951324865 -931.865294801430 -0.001606157824 -931.865393672966 -0.000098871536 -931.865406559692 -0.000012886726 -931.865410315809 -0.000003756117 -931.865411000066 -0.000000684257 -931.865411099584 -0.000000099517 -931.865411108048 -0.000000008464 -931.865411110528 -0.000000002480 -931.865411110975 -0.000000000447 -931.865411111041 -0.000000000065 -931.865411111053 -0.000000000012 -931.865411111 18 9.036183234226e+02 -5.550195093321e+03 2.019991291856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=541306777. IVT= 217177 IEndB= 217177 NGot= 939524096 MDV= 406605800 LenX= 406605800 LenY= 406540334 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523457 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=541101120. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.68D+02 8.96D+00. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.95D+02 3.66D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.62D-01 1.07D-01. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.51D-04 1.76D-03. 91 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 8.10D-08 2.31D-05. 13 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.37D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.38D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 565 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.188 -9.773 261.539 -27.194 -9.615 181.363 555.058 -21.586 489.709 -54.837 -38.141 256.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4331.800S 2017-11-21T22:28:28.000+01:00 -18.81287 -18.80429 -18.77028 -18.74287 -14.04876 -10.04157 -10.00926 -10.00601 -9.99379 -9.98715 -9.98666 -9.98574 -9.95949 -9.95366 -9.93558 -9.91832 -9.91660 -9.89207 -9.88420 -1.01909 -0.98433 -0.95808 -0.93855 -0.88099 -0.81857 -0.73953 -0.73690 -0.73335 -0.70687 -0.67148 -0.66255 -0.65679 -0.65165 -0.63115 -0.61164 -0.58043 -0.56602 -0.54616 -0.53271 -0.51965 -0.48488 -0.47440 -0.46636 -0.44820 -0.44295 -0.42677 -0.42662 -0.42016 -0.41366 -0.40711 -0.40117 -0.39872 -0.38993 -0.37648 -0.37290 -0.35987 -0.35069 -0.34895 -0.34651 -0.34344 -0.33397 -0.32733 -0.32269 -0.32147 -0.31043 -0.30450 -0.29828 -0.29111 -0.28364 -0.27891 -0.25975 -0.25326 -0.25304 -0.25070 -0.24353 -0.23799 -0.23546 -0.22984 -0.22001 -0.21138 -0.11305 -0.08601 -0.08044 -0.07378 -0.07051 -0.05374 -0.03353 0.01112 0.01839 0.02427 0.02736 0.03506 0.03683 0.03777 0.04089 0.04213 0.04515 0.05511 0.05784 0.08853 0.10702 0.11303 0.11824 0.11992 0.12442 0.13339 0.13851 0.13900 0.14456 0.15201 0.15697 0.15977 0.16522 0.16894 0.17270 0.17845 0.17937 0.18398 0.19162 0.19662 0.19975 0.20544 0.20917 0.21105 0.21954 0.21988 0.23417 0.24935 0.25607 0.25796 0.26868 0.27191 0.27824 0.28437 0.29245 0.29833 0.30154 0.30747 0.31297 0.31422 0.32639 0.33175 0.33597 0.34612 0.35284 0.35715 0.36801 0.37607 0.38602 0.39028 0.39454 0.39862 0.40579 0.40940 0.41576 0.42869 0.43341 0.44095 0.44763 0.45071 0.45874 0.47024 0.48051 0.48406 0.49784 0.50915 0.51479 0.52472 0.53226 0.54868 0.56251 0.57964 0.59772 0.60236 0.61068 0.61664 0.65380 0.67008 0.67805 0.70526 0.70966 0.74153 0.74940 0.76835 0.78119 0.78338 0.80127 0.80886 0.82213 0.83378 0.84260 0.85824 0.86522 0.87498 0.88088 0.89029 0.89860 0.91872 0.93692 0.94088 0.96307 0.98018 0.98858 0.99040 1.00509 1.01745 1.03806 1.04459 1.05078 1.06835 1.08005 1.09329 1.09771 1.11467 1.13561 1.14942 1.15603 1.17070 1.19139 1.21636 1.21797 1.26145 1.26859 1.29365 1.31661 1.35927 1.42304 1.44764 1.55769 1.56422 1.68538 1.71365 1.73548 12.74571 13.85419 14.08104 22.25271 22.37957 22.45522 22.49824 22.51339 22.52873 22.54308 22.59891 22.61542 22.63269 22.65190 22.67124 22.67540 22.76753 31.56019 41.44801 41.52364 41.53968 41.56539 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 I I I O O O O 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 0.168887 0.149470 0.165543 -0.264085 -0.272956 -0.413284 -0.244838 -0.243332 -0.347769 -0.346741 0.616383 0.197994 -0.510357 -0.617995 -0.484560 -0.532655 -0.686840 0.620014 -0.112219 -0.556883 0.185461 -0.510649 0.222080 0.251265 0.243970 0.206304 0.257367 0.277758 0.261656 0.294824 0.219086 0.222960 0.206572 0.277955 0.247489 0.239703 0.236240 0.376180 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 I I I O O O O N C C C C C C C C C C C C C C 0.168887 0.149470 0.165543 -0.264085 -0.272956 -0.037105 -0.244838 -0.243332 0.125577 0.103533 0.616383 0.197994 0.024769 -0.617995 0.071920 -0.532655 -0.038222 0.620014 0.165736 -0.556883 0.185461 0.212782 0.00000 -7.94550036e-01 -2.82561718e-01 4.11286390e-01 3.10188278e+02 -9.77310856e+00 2.61539194e+02 -2.71935837e+01 -9.61531722e+00 1.81362578e+02 -14.0107 -7.4208 -2.6084 -0.0003 0.0001 0.0003 14.9821 16.4614 27.9072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2663 15.1383 27.7318 30.2004 41.5598 51.2165 60.6138 62.4378 71.6118 78.4740 84.5050 86.8272 94.3134 110.2500 112.0312 120.9032 156.5485 163.2666 177.4827 183.6598 188.2879 220.9383 226.7811 239.8861 267.5446 293.6738 313.2093 345.0980 374.5899 407.8559 455.7525 477.3791 497.2490 516.4672 529.7682 557.1438 581.4175 596.8298 609.7962 650.3844 675.6459 694.0062 722.0514 744.6227 761.8228 799.1510 815.6664 858.9674 874.4778 891.2147 896.3731 933.5510 984.9219 1013.1310 1016.6722 1045.3836 1048.0205 1067.7223 1098.0575 1105.9040 1112.9035 1146.6952 1152.7320 1156.5243 1208.4801 1226.9800 1233.1170 1245.3044 1260.1416 1272.4612 1299.9504 1305.9191 1308.6090 1328.6236 1355.2873 1367.0150 1380.9511 1392.6208 1400.7421 1433.4490 1440.7679 1443.6032 1452.1256 1459.1671 1460.9086 1472.6193 1479.3080 1485.2277 1505.5287 1529.4233 1595.9823 1661.2037 2975.2020 2980.8023 2990.6997 2999.7045 3000.1764 3010.2632 3049.3766 3055.9897 3065.2081 3076.5852 3078.4791 3079.7705 3088.8790 3137.7079 3182.5681 3513.0317 8.7161 10.8268 4.6877 7.3389 5.2648 5.2753 3.9724 4.8642 2.9770 2.4027 5.8702 4.7806 13.7130 2.1335 1.9224 2.9297 4.3705 80.5805 5.3850 4.2395 4.2094 1.3516 4.9958 3.4165 6.2768 4.6326 4.7834 5.0663 5.7461 7.6090 4.9162 5.4162 3.4406 2.6998 2.9114 6.0141 4.6885 5.1816 6.1795 1.4363 5.1451 7.7550 3.5934 1.3747 7.2242 1.6885 5.0017 1.5593 1.3822 1.9763 3.2463 4.4478 4.8820 2.6269 5.6962 3.2462 3.0123 2.7093 1.2356 2.5328 2.2675 1.3925 1.8620 1.2079 2.1606 1.6244 2.0392 2.1020 1.4038 1.6886 2.1805 1.3331 4.9413 1.8636 1.8915 1.5541 2.0927 1.2150 3.1152 1.2839 1.1014 1.1088 1.0993 1.0542 1.0556 1.0595 1.0433 1.0744 9.3541 8.1528 7.6839 8.0383 1.0360 1.0307 1.0641 1.0598 1.0643 1.0599 1.0997 1.0935 1.1028 1.0963 1.1055 1.0988 1.1050 1.1021 1.0930 1.0639 0.0010 0.0015 0.0021 0.0039 0.0054 0.0082 0.0086 0.0112 0.0090 0.0087 0.0247 0.0212 0.0719 0.0153 0.0142 0.0252 0.0631 1.2655 0.0999 0.0843 0.0879 0.0389 0.1514 0.1158 0.2647 0.2354 0.2765 0.3555 0.4750 0.7457 0.6016 0.7272 0.5012 0.4243 0.4814 1.0999 0.9338 1.0875 1.3538 0.3580 1.3838 2.2007 1.1038 0.4491 2.4703 0.6354 1.9606 0.6778 0.6228 0.9248 1.5368 2.2839 2.7903 1.5886 3.4689 2.0901 1.9493 1.8198 0.8778 1.8251 1.6546 1.0788 1.4578 0.9519 1.8591 1.4409 1.8269 1.9206 1.3134 1.6108 2.1710 1.3395 4.9855 1.9382 2.0470 1.7111 2.3514 1.3883 3.6013 1.5544 1.3471 1.3615 1.3658 1.3225 1.3274 1.3537 1.3452 1.3963 12.4919 11.2360 11.5315 13.0696 5.4029 5.3955 5.6077 5.6188 5.6443 5.6588 6.0250 6.0168 6.1045 6.1141 6.1725 6.1404 6.2118 6.3927 6.5225 7.7359 0.3531 0.1484 0.1861 1.0018 1.1959 0.2819 0.3654 0.6158 3.6753 0.0604 1.1035 1.5138 0.0275 1.8686 0.5539 1.7384 5.9324 0.0540 1.4592 2.2692 2.4519 0.2718 2.8074 0.3044 5.9779 1.8847 6.9430 5.4732 2.4164 1.8296 24.9316 23.6179 17.4545 50.8578 10.8069 14.8238 27.4749 30.5185 24.5982 109.8971 12.5887 5.0822 24.1231 22.6636 3.7778 7.9026 13.0167 4.3395 10.4681 13.4955 18.6880 20.2384 13.0837 64.8553 16.0010 78.2754 53.6972 137.2684 0.0048 39.5625 0.6643 7.7854 33.6235 1.3229 74.7056 13.3937 3.1266 160.2981 18.6977 20.0950 33.8520 0.6998 22.1283 122.9543 116.8167 67.4391 32.1469 8.7882 180.9827 33.3363 6.9369 25.2919 52.5072 10.3818 11.7623 3.3161 11.1859 12.2134 9.0286 1.4500 260.7192 166.7849 38.8684 49.6961 4.9125 19.2076 23.4806 26.2371 5.3819 6.6590 4.1730 5.2842 20.5648 37.2561 53.1215 16.9585 0.3154 24.3415 53 53 53 8 8 8 8 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 0.01 -0.02 -0.07 -0.01 -0.03 -0.09 0.03 0.03 0.12 -0.03 0.09 0.05 0.00 -0.01 0.03 -0.19 0.03 0.07 -0.24 -0.08 0.04 0.01 -0.02 -0.01 0.04 -0.02 0.00 0.20 0.05 0.05 0.00 -0.02 -0.03 -0.03 0.04 0.02 -0.07 0.01 0.01 0.01 -0.01 -0.02 -0.09 0.06 0.04 0.00 -0.02 -0.04 0.22 0.06 0.06 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.03 -0.18 0.00 0.05 0.11 0.06 0.01 0.04 -0.14 -0.04 -0.05 0.05 -0.01 0.20 0.17 0.09 0.30 -0.02 0.06 -0.04 -0.03 -0.02 -0.12 -0.02 0.00 -0.03 0.09 0.02 -0.12 0.13 0.09 0.13 0.13 0.06 0.34 0.11 0.10 0.22 -0.06 0.02 0.00 -0.01 -0.01 0.06 0.02 0.04 0.13 0.11 -0.12 0.21 0.09 0.09 -0.24 -0.02 0.08 0.06 -0.02 0.11 -0.05 -0.07 -0.07 -0.01 0.00 -0.03 0.00 -0.02 -0.01 0.05 0.02 0.09 0.00 0.44 -0.02 -0.06 0.28 -0.15 0.00 -0.06 0.00 -0.01 -0.05 -0.01 0.02 -0.03 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.02 -0.03 0.04 -0.01 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