Gaussian 09 GINC-KIMIK2073 CBGUSER 000173530 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,8,7,9,5,3,10,4,6,11,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.1/rA:34OO1CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;;;s5s8;s6s7;s1s2s6;s6;s7;s8;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21981.inp" -scrdir="/scratch/" chk=000173530.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000173530 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 10 12 12 12 13 13 13 14 14 14 4 11 11 4 5 15 16 17 18 9 19 10 11 12 10 13 20 21 9 14 22 23 25 24 26 27 28 29 30 31 32 33 34 1.4316 1.3613 1.2229 1.5239 1.5028 1.0957 1.0969 1.0963 1.097 1.3413 1.0873 1.3459 1.4935 1.4999 1.5029 1.5204 1.0955 1.0963 1.5 1.5208 1.0965 1.0958 1.087 1.0893 1.0949 1.0934 1.0953 1.0954 1.0948 1.095 1.0947 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 15 1 1 1 3 3 17 3 3 9 10 10 11 10 10 10 13 13 20 9 9 9 14 14 22 5 5 8 6 6 7 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 15 16 15 16 16 3 17 18 17 18 18 9 19 19 11 12 12 13 20 21 20 21 21 14 22 23 22 23 23 8 25 25 7 24 24 2 6 6 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.6473 111.7134 109.5474 109.1359 108.8365 110.0866 107.4227 109.632 109.1526 109.4071 109.3047 110.3967 108.9255 123.8134 116.8485 119.329 115.9364 125.6678 118.3675 111.3654 110.892 108.781 109.8651 109.7027 106.0865 111.3585 110.3504 109.0641 109.3399 110.0377 106.5753 123.7745 119.5629 116.6542 126.8968 119.269 113.8231 126.0037 109.3559 124.6398 110.4005 112.7333 110.3315 107.8681 108.4739 106.8714 111.167 110.1306 111.4748 107.9203 108.1079 107.9061 110.1613 111.3306 111.1914 107.9359 107.973 108.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 13 13 20 20 21 21 10 10 10 20 20 20 21 21 21 14 14 22 22 23 23 9 9 9 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 3 17 18 2 6 1 17 18 1 17 18 1 17 18 9 19 9 19 9 19 8 25 8 25 7 24 7 24 1 2 1 2 26 27 28 26 27 28 6 24 6 24 6 24 29 30 31 29 30 31 29 30 31 5 25 5 25 5 25 32 33 34 32 33 34 32 33 34 179.9985 60.2989 -58.8042 0.0072 179.7394 61.5288 -178.8648 -59.0699 -177.7961 -58.1896 61.6053 -60.4406 59.1659 178.9608 -119.7188 61.3939 119.1924 -59.695 1.702 -177.1854 -179.5981 1.4984 -0.7368 -179.6402 178.9868 0.2771 -2.9906 178.2997 -149.7451 29.9917 32.0805 -148.1828 108.3042 -12.4102 -131.8053 -73.7167 165.5689 46.1739 90.0027 -91.2277 -32.6729 146.0967 -148.9726 29.797 59.1404 178.7019 -61.5561 -177.596 -58.0344 61.7076 -61.3436 58.2179 177.9599 -90.0012 88.9316 31.6209 -149.4463 148.3712 -32.696 -179.0014 61.2922 -59.3382 58.7908 -60.9155 178.4541 -57.9415 -177.6479 61.7218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7016 LenP2D= 22632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.51D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00136 0.00193 0.00379 0.00435 0.00472 0.00636 0.00739 0.00814 0.01531 0.01611 0.01677 0.01837 0.02261 0.02830 0.02894 0.04149 0.04247 0.04302 0.05273 0.05503 0.05537 0.05566 0.05598 0.05609 0.05637 0.05646 0.05670 0.06138 0.07038 0.07308 0.09101 0.09335 0.09432 0.11114 0.12575 0.12874 0.12959 0.13648 0.15156 0.15471 0.15709 0.15922 0.15984 0.15997 0.16009 0.16031 0.16052 0.16111 0.16124 0.16238 0.20162 0.21327 0.21639 0.21893 0.22096 0.22254 0.22939 0.24670 0.25106 0.26285 0.28322 0.28985 0.30151 0.30216 0.30575 0.32056 0.32159 0.32835 0.33698 0.33841 0.34026 0.34043 0.34050 0.34083 0.34091 0.34175 0.34181 0.34206 0.34218 0.34236 0.34244 0.34272 0.34290 0.34393 0.34400 0.34770 0.34955 0.35141 0.35629 0.36887 0.39966 0.51197 0.57330 0.59149 0.88321 RFO step: Lambda=-1.07695586D-08. 1 2 3 0.00195715 0.00000165 0.00000000 0.00000084 0.00000002 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 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 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 2.81157 2.64846 2.37977 2.90112 2.86342 2.09930 2.08972 2.08983 2.08960 2.56541 2.08322 2.58705 2.83160 2.86368 2.84991 2.93497 2.08719 2.09857 2.86246 2.93128 2.09189 2.09760 2.08369 2.08152 2.08846 2.08255 2.08807 2.08894 2.08823 2.08712 2.08929 2.08833 2.09035 2.02498 1.97985 1.86098 1.90805 1.91875 1.92450 1.86743 1.87249 1.89143 1.89847 1.95232 1.96077 1.88667 2.18092 2.02563 2.07663 2.02426 2.20012 2.05878 1.95061 1.94929 1.89416 1.91543 1.89052 1.86055 1.95972 1.91539 1.91306 1.91562 1.89535 1.86205 2.18791 2.07139 2.02364 2.23814 2.02654 2.01847 2.13153 1.93906 2.21258 1.93275 1.95107 1.93454 1.89522 1.85280 1.89420 1.93679 1.93276 1.93542 1.88555 1.88177 1.88966 1.93834 1.93244 1.93707 1.89006 1.88284 1.88104 -2.98472 1.18755 -0.85968 -0.02091 3.11639 1.16634 -3.04483 -0.91923 -3.00235 -0.93033 1.19527 -0.98930 1.08272 -3.07487 -2.13506 1.00118 2.06641 -1.08054 0.01155 -3.13539 3.12876 0.01196 -0.00734 -3.12414 -3.13819 -0.00659 0.01135 -3.14023 3.13838 -0.00775 -0.01048 3.12657 2.12730 0.01150 -2.10425 -1.00621 -3.12201 1.04544 2.16944 -0.96220 0.01600 -3.11565 -2.03004 1.12150 0.99210 3.08606 -1.09888 -3.11860 -1.02464 1.07361 -1.09375 1.00022 3.09846 -2.09302 1.02438 0.04252 -3.12326 2.08204 -1.08375 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0.00003 -0.00005 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00115 0.00123 0.00120 0.00008 0.00003 0.00023 0.00016 0.00012 0.00022 0.00015 0.00011 0.00024 0.00017 0.00013 0.00083 0.00078 0.00086 0.00080 0.00083 0.00077 -0.00011 -0.00014 -0.00005 -0.00008 0.00011 -0.00005 0.00006 -0.00010 -0.00016 -0.00020 -0.00011 -0.00016 -0.00087 -0.00080 -0.00084 -0.00092 -0.00085 -0.00089 -0.00102 -0.00087 -0.00106 -0.00090 -0.00103 -0.00088 -0.00012 -0.00013 -0.00014 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00010 -0.00003 0.00000 -0.00005 -0.00002 -0.00003 0.00000 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00006 -0.00008 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00007 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00078 0.00076 0.00075 0.00007 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00005 0.00004 0.00005 0.00006 -0.00020 -0.00024 -0.00017 -0.00021 -0.00019 -0.00024 -0.00011 0.00003 -0.00006 0.00007 -0.00014 0.00009 -0.00001 0.00022 0.00020 0.00020 0.00008 0.00008 -0.00016 -0.00018 -0.00015 -0.00003 -0.00004 -0.00001 -0.00016 -0.00039 -0.00018 -0.00041 -0.00025 -0.00048 0.00021 0.00020 0.00018 0.00027 0.00025 0.00024 0.00026 0.00025 0.00023 0.00065 0.00052 0.00062 0.00049 0.00066 0.00053 -0.00018 -0.00017 -0.00017 -0.00015 -0.00014 -0.00014 -0.00017 -0.00016 -0.00016 -0.00010 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00004 -0.00005 0.00007 -0.00005 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00008 -0.00006 -0.00003 -0.00007 0.00004 -0.00006 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00005 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00193 0.00199 0.00196 0.00014 0.00010 0.00027 0.00021 0.00018 0.00026 0.00020 0.00016 0.00028 0.00022 0.00019 0.00064 0.00053 0.00069 0.00059 0.00064 0.00053 -0.00022 -0.00011 -0.00011 0.00000 -0.00003 0.00004 0.00005 0.00012 0.00005 0.00000 -0.00003 -0.00008 -0.00103 -0.00098 -0.00099 -0.00095 -0.00090 -0.00091 -0.00118 -0.00126 -0.00123 -0.00131 -0.00128 -0.00136 0.00009 0.00007 0.00004 0.00020 0.00018 0.00015 0.00019 0.00016 0.00014 0.00062 0.00052 0.00057 0.00047 0.00063 0.00053 -0.00026 -0.00025 -0.00025 -0.00023 -0.00021 -0.00022 -0.00024 -0.00023 -0.00024 2.81147 2.64847 2.37976 2.90115 2.86342 2.09929 2.08972 2.08985 2.08960 2.56541 2.08322 2.58707 2.83162 2.86367 2.84988 2.93496 2.08717 2.09858 2.86245 2.93132 2.09188 2.09759 2.08369 2.08152 2.08848 2.08255 2.08805 2.08894 2.08825 2.08712 2.08930 2.08833 2.09035 2.02505 1.97979 1.86095 1.90808 1.91879 1.92451 1.86745 1.87254 1.89139 1.89854 1.95228 1.96073 1.88668 2.18094 2.02565 2.07659 2.02422 2.20014 2.05880 1.95066 1.94937 1.89409 1.91540 1.89045 1.86058 1.95966 1.91540 1.91310 1.91560 1.89534 1.86207 2.18789 2.07140 2.02364 2.23819 2.02651 2.01845 2.13155 1.93907 2.21255 1.93276 1.95107 1.93455 1.89517 1.85282 1.89420 1.93684 1.93271 1.93544 1.88553 1.88177 1.88966 1.93834 1.93241 1.93708 1.89006 1.88285 1.88106 -2.98279 1.18953 -0.85772 -0.02077 3.11649 1.16661 -3.04461 -0.91905 -3.00209 -0.93013 1.19544 -0.98902 1.08294 -3.07468 -2.13442 1.00172 2.06710 -1.07995 0.01219 -3.13486 3.12854 0.01185 -0.00745 -3.12414 -3.13823 -0.00655 0.01140 -3.14011 3.13843 -0.00775 -0.01051 3.12649 2.12627 0.01052 -2.10524 -1.00715 -3.12290 1.04453 2.16826 -0.96346 0.01476 -3.11696 -2.03133 1.12014 0.99219 3.08613 -1.09884 -3.11840 -1.02446 1.07376 -1.09356 1.00038 3.09860 -2.09240 1.02490 0.04309 -3.12279 2.08267 -1.08322 -3.11505 1.06769 -1.02059 1.03275 -1.06769 3.12721 -0.99673 -3.09717 1.09773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.008119 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.702333e-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 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 10 12 12 12 13 13 13 14 14 14 4 11 11 4 5 15 16 17 18 9 19 10 11 12 10 13 20 21 9 14 22 23 25 24 26 27 28 29 30 31 32 33 34 1.4878 1.4015 1.2593 1.5352 1.5153 1.1109 1.1058 1.1059 1.1058 1.3576 1.1024 1.369 1.4984 1.5154 1.5081 1.5531 1.1045 1.1105 1.5147 1.5512 1.107 1.11 1.1026 1.1015 1.1052 1.102 1.105 1.1054 1.105 1.1045 1.1056 1.1051 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 15 1 1 1 3 3 17 3 3 9 10 10 11 10 10 10 13 13 20 9 9 9 14 14 22 5 5 8 6 6 7 1 1 2 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 15 16 15 16 16 3 17 18 17 18 18 9 19 19 11 12 12 13 20 21 20 21 21 14 22 23 22 23 23 8 25 25 7 24 24 2 6 6 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.0226 113.4372 106.6266 109.3232 109.9365 110.2657 106.9957 107.2859 108.3711 108.7744 111.86 112.3436 108.098 124.9573 116.06 118.9821 115.9815 126.0575 117.9595 111.762 111.6863 108.5274 109.7462 108.319 106.6014 112.2837 109.7436 109.61 109.7567 108.5953 106.6875 125.3581 118.6819 115.946 128.2359 116.1121 115.6497 122.1279 111.1002 126.7714 110.7383 111.7882 110.8409 108.5882 106.1576 108.5294 110.9697 110.7392 110.8915 108.0338 107.8177 108.2697 111.0587 110.7208 110.986 108.2926 107.8789 107.7754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 13 13 20 20 21 21 10 10 10 20 20 20 21 21 21 14 14 22 22 23 23 9 9 9 22 22 22 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 14 14 3 17 18 2 6 1 17 18 1 17 18 1 17 18 9 19 9 19 9 19 8 25 8 25 7 24 7 24 1 2 1 2 26 27 28 26 27 28 6 24 6 24 6 24 29 30 31 29 30 31 29 30 31 5 25 5 25 5 25 32 33 34 32 33 34 32 33 -171.012 68.0413 -49.2561 -1.198 178.556 66.8263 -174.4557 -52.6679 -172.0218 -53.3038 68.484 -56.6827 62.0353 -176.1769 -122.3297 57.3637 118.3965 -61.9101 0.6618 -179.6448 179.2645 0.6852 -0.4206 -179.0 -179.8052 -0.3775 0.6502 -179.9221 179.8161 -0.444 -0.6007 179.1392 121.8852 0.6587 -120.5644 -57.6514 -178.8779 59.8991 124.3 -55.1299 0.9165 -178.5135 -116.3128 64.2573 56.843 176.8184 -62.9612 -178.6827 -58.7073 61.5131 -62.6671 57.3083 177.5287 -119.9214 58.6925 2.4364 -178.9497 119.292 -62.094 -178.4639 61.1884 -58.461 59.1856 -61.162 179.1886 -57.0943 -177.442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,7,9,5,3,10,4,6,11,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.1/rA:34OO1CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;;;s5s8;s6s7;s1s2s6;s6;s7;s8;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303456 0.000000 2.416178 4.217761 0.000000 1.431610 2.716587 1.523943 0.000000 2.920743 4.890527 1.502776 2.505051 0.000000 2.330503 2.408770 4.731080 3.663074 4.982431 0.000000 4.821858 4.330078 7.191882 6.124079 7.203750 2.549354 0.000000 4.720842 6.797882 3.910984 4.840479 2.507172 6.131299 7.842437 0.000000 3.579878 5.769940 2.510140 3.567043 1.341295 5.322768 7.380164 1.499969 0.000000 3.495422 2.842704 5.889111 4.711802 6.038946 1.345937 1.502912 7.053343 6.412712 0.000000 1.361316 1.222908 3.674840 2.364265 4.184834 1.493454 3.859353 5.867643 4.860639 2.408376 0.000000 2.753211 3.664440 4.837484 4.153620 5.025277 1.499932 3.123521 5.818967 5.018811 2.532909 2.570766 0.000000 5.688237 4.951677 8.089765 6.963005 8.305610 3.372090 1.520382 9.083387 8.490739 2.497043 4.632243 3.735229 0.000000 4.703462 6.605712 4.667550 5.202977 3.329656 5.550527 6.855060 1.520841 2.494896 6.281366 5.605954 5.242285 8.169472 0.000000 3.360209 4.822345 1.095699 2.154143 2.126536 5.689908 8.158897 4.501054 3.196886 6.800460 4.499395 5.884754 9.034762 5.449782 0.000000 2.665374 4.626145 1.096873 2.149756 2.143288 4.821900 7.313517 4.126753 2.627447 6.094556 3.949483 4.623121 8.085122 4.903305 1.767313 0.000000 2.069091 2.693325 2.151471 1.096272 3.445741 4.007683 6.484379 5.825471 4.466018 5.044143 2.643078 4.504346 7.117318 6.240972 2.467033 2.467676 0.000000 2.072795 2.676558 2.165868 1.096967 2.755594 4.003189 6.261278 5.048981 3.979412 4.815560 2.636464 4.774726 7.207781 5.348998 2.505894 3.065218 1.784721 0.000000 3.376208 5.001145 2.217341 2.858679 1.087340 5.316547 7.383525 2.724249 2.100033 6.201500 4.453384 5.598934 8.586539 3.422276 2.551974 3.101338 3.853995 2.670730 0.000000 4.905026 4.915800 7.164620 6.288630 7.025937 2.765922 1.095509 7.346676 7.005240 2.152477 4.201667 2.857205 2.154915 6.264392 8.193347 7.208049 6.754257 6.514921 7.269598 0.000000 5.483082 4.808794 7.805503 6.705233 7.706943 3.353664 1.096289 8.258857 7.928473 2.126383 4.488547 4.098745 2.153435 7.181029 8.736935 8.046848 7.127558 6.678565 7.744256 1.751443 0.000000 5.205733 7.117074 4.170555 5.105566 2.692362 6.735836 8.438658 1.096532 2.143889 7.580606 6.319301 6.620204 9.742883 2.149394 4.555711 4.601962 6.111777 5.108250 2.509658 8.020901 8.757898 0.000000 5.555752 7.726424 4.597683 5.678623 3.325770 6.935373 8.617623 1.095825 2.127085 7.906792 6.747340 6.433778 9.804576 2.157742 5.125121 4.613843 6.593013 5.995096 3.679853 8.036185 9.083590 1.757497 0.000000 3.794659 2.534956 6.097432 4.780165 6.291106 2.105143 2.183514 7.493669 6.849720 1.089270 2.561989 3.504568 3.048289 6.778047 6.899610 6.456905 5.065738 4.664295 6.300465 3.029661 2.355006 7.887288 8.426681 0.000000 3.706172 5.998796 2.730915 3.825570 2.102255 5.352583 7.454463 2.212352 1.087044 6.548226 5.008575 4.780078 8.430244 3.059084 3.472800 2.386283 4.558829 4.483770 3.065038 7.021997 8.124062 3.055001 2.413418 7.109967 0.000000 2.696671 4.160565 4.450107 4.055034 4.360716 2.143237 3.723257 4.823386 4.151934 3.172248 2.955993 1.094879 4.578700 4.204410 5.540592 4.245942 4.619390 4.669087 4.957156 3.236480 4.566515 5.674368 5.401372 4.090523 3.928837 0.000000 3.835395 4.484133 5.915216 5.241005 6.035380 2.170945 2.748453 6.572980 5.910163 2.718109 3.498376 1.093438 3.135440 5.833750 6.968922 5.656167 5.558434 5.829349 6.594330 2.292352 3.783288 7.419209 7.119092 3.794133 5.622455 1.768905 0.000000 2.781623 3.766433 4.627121 4.012420 5.088725 2.142721 3.988595 6.120995 5.116122 3.294198 2.760633 1.095342 4.311064 5.786078 5.617750 4.219246 4.142891 4.816218 5.802560 3.829367 5.013645 6.950524 6.657426 4.163258 4.708211 1.777236 1.758004 0.000000 5.968926 4.805901 8.375423 7.117028 8.706134 3.751265 2.171197 9.709137 9.041188 2.757575 4.762277 4.404305 1.095371 8.864034 9.245305 8.438702 7.163816 7.274847 8.926616 3.073060 2.514168 10.299724 10.491818 2.938584 9.032322 5.314865 3.985468 4.872716 0.000000 6.665590 6.023965 9.050036 7.978452 9.176273 4.338556 2.157730 9.747937 9.264208 3.445093 5.666033 4.526909 1.094777 8.726497 10.023351 9.021585 8.174381 8.220313 9.451986 2.479326 2.478409 10.432193 10.424625 3.980078 9.186706 5.274174 3.751987 5.141694 1.770972 0.000000 5.438242 4.914972 7.776486 6.722988 8.105740 3.232053 2.174751 8.941612 8.237521 2.780933 4.491160 3.266325 1.095001 8.135919 8.729134 7.634553 6.788444 7.125585 8.517356 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2.768628 3.919413 2.120290 5.497294 7.819341 2.229752 1.102641 6.848299 5.113659 4.705361 9.003571 2.871996 3.517597 2.431502 4.702174 4.553134 3.097088 7.454835 8.341650 3.123562 2.592588 7.434362 0.000000 2.644172 4.063838 4.375395 4.015369 4.143809 2.168839 3.967543 4.565028 3.999489 3.295351 2.857325 1.105164 5.288920 3.986723 5.478069 4.309377 4.744300 4.434586 4.613293 3.558453 4.451502 4.978719 5.534941 4.162607 3.953106 0.000000 3.810077 4.629990 5.871520 5.295249 5.865374 2.179599 2.783788 6.275866 5.718921 2.731538 3.522512 1.102039 3.941541 5.508663 6.954089 5.662337 5.776952 5.758455 6.359057 2.055188 3.462416 6.731364 7.195812 3.816683 5.509829 1.792302 0.000000 2.667339 4.084935 4.503157 4.056940 4.805521 2.169977 3.948883 5.676863 4.755557 3.289535 2.874839 1.104960 4.856649 5.278731 5.547935 4.105428 4.413325 4.784114 5.504618 3.522761 4.794283 6.247029 6.516358 4.159992 4.374504 1.766911 1.791475 0.000000 6.212045 4.914263 8.619837 7.318975 9.068233 4.059923 2.205211 10.256242 9.515659 2.781201 4.932930 5.025641 1.105421 9.778934 9.434682 8.685648 7.292481 7.401267 9.248797 3.111705 2.541116 10.383388 11.300315 2.622028 9.528221 5.912249 4.780327 5.536363 0.000000 6.950395 6.146272 9.373295 8.248274 9.676050 4.614128 2.202000 10.495388 9.885880 3.491140 5.840902 5.091577 1.105045 9.776985 10.299779 9.309980 8.339295 8.447222 9.949432 2.530584 2.502504 10.732293 11.501490 3.838145 9.792695 5.981879 4.476359 5.611403 1.788688 0.000000 5.797690 5.105539 8.162149 7.033758 8.683150 3.698257 2.203491 9.794206 8.969684 2.827191 4.767293 4.248222 1.104455 9.260528 9.036885 8.005670 6.971887 7.377655 9.070052 2.550511 3.101832 10.107891 10.764111 3.188161 8.783977 5.289737 3.891524 4.494887 1.785759 1.790575 0.000000 6.163165 7.917286 5.924605 6.635339 4.558584 6.867981 8.453913 2.204758 3.504990 7.900520 6.972168 5.963598 9.933161 1.105607 6.680051 6.055542 7.683547 6.762218 4.674179 7.949125 8.537941 2.538357 2.508589 8.594835 3.885146 4.880074 6.300484 6.264821 10.538291 10.460559 10.085088 0.000000 4.538518 6.214518 4.804731 5.216807 3.616742 5.080992 6.739441 2.200084 2.823035 6.118761 5.233784 4.249049 8.210825 1.105096 5.723313 4.967486 6.258047 5.365887 3.804835 6.301049 6.875284 2.545673 3.101619 6.812931 3.225011 3.148351 4.667354 4.650567 8.784798 8.797099 8.361690 1.791808 0.000000 5.290973 7.325388 5.125114 5.898524 4.047136 6.060460 7.784763 2.204256 2.806389 7.220312 6.233872 4.935902 9.150998 1.106163 5.985304 4.958611 6.836059 6.305460 4.571090 7.186683 8.089013 3.113394 2.545536 8.011164 2.687778 3.954914 5.300890 4.982576 9.837475 9.708634 9.126389 1.787985 1.786395 0.000000 0.9566992 0.2742499 0.2248275 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 178 178 178 178 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6920 LenP2D= 22203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.49D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.466398570773 -618.512375643479 -0.045977072706 -618.733613986346 -0.221238342867 -617.743462113218 0.990151873128 -618.746084830768 -1.002622717550 -618.854578900245 -0.108494069477 -618.856844013749 -0.002265113504 -618.856979732913 -0.000135719163 -618.857056303646 -0.000076570733 -618.857061090112 -0.000004786466 -618.857108086702 -0.000046996590 -618.857108251462 -0.000000164760 -618.857108223628 0.000000027834 -618.857108351352 -0.000000127724 -618.857108359368 -0.000000008016 -618.857108359878 -0.000000000510 -618.857108359916 -0.000000000038 -618.857108359919 -0.000000000003 -618.857108360 18 6.165545703280e+02 -3.203032737464e+03 1.087016083630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 498073600 MDV= 365265428 LenX= 365265428 LenY= 365232587 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83793799e-01 -6.67407379e-01 3.48199368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012340564 -0.013242142 0.012109340 -0.008376462 0.042773533 -0.026369437 -0.002862952 -0.009503051 -0.000917200 0.019695734 0.023086389 -0.002536483 0.000294708 0.008713437 0.004640123 0.002683269 0.006730733 0.005044100 0.009698608 -0.002219959 -0.002379433 0.004788468 0.003801869 0.001578605 0.006201991 -0.005384761 0.000251206 -0.012185489 -0.008934706 -0.012322026 -0.016154627 -0.043629863 0.019400319 0.000657758 -0.003935243 0.000555486 -0.010071867 -0.000416345 0.004078553 -0.003318027 -0.009404882 -0.002648480 0.001284848 0.009357988 -0.001693864 0.000565405 -0.000832698 0.005888656 -0.004204392 0.007200589 -0.000402716 -0.001395278 0.003000138 -0.006128569 0.001224059 0.000915738 -0.009631598 0.003071303 -0.005487017 0.004004311 -0.002755570 -0.001786712 -0.005807323 0.003309238 0.002304434 -0.005440468 0.004845841 -0.004952506 0.003650517 0.001833879 0.007982583 -0.003129313 -0.002520692 0.000389950 0.008880951 0.007432041 -0.002051276 0.001927948 -0.005505939 -0.004157601 -0.000640911 0.003862826 0.003250922 0.004384912 -0.003051153 0.005211122 -0.001476604 -0.005983201 -0.004873419 0.001149144 0.001719713 0.002409524 0.005472365 0.001317144 -0.007606074 -0.003191530 -0.003877945 0.003231766 -0.002990542 -0.004563802 -0.001942462 0.004689962 0.043629863 0.009289002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.873748810668 -618.873771945357 -0.000023134689 -618.873771975642 -0.000000030285 -618.873772009734 -0.000000034092 -618.873772069698 -0.000000059964 -618.873772074577 -0.000000004879 -618.873772074778 -0.000000000201 -618.873772074789 -0.000000000011 -618.873772074802 -0.000000000013 -618.873772075 9 6.156365582085e+02 -3.162941979099e+03 1.067604904096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 498073600 MDV= 365265428 LenX= 365265428 LenY= 365232587 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794215 -18.744418 -10.014327 -9.950191 -9.918507 -9.909758 -9.904786 -9.904331 -9.896341 -9.895469 -9.895058 -9.889570 -9.887899 -9.882966 -0.993819 -0.914846 -0.745849 -0.731656 -0.703422 -0.688109 -0.646458 -0.619465 -0.594516 -0.567784 -0.541086 -0.513102 -0.492081 -0.471779 -0.445769 -0.428468 -0.404257 -0.398185 -0.397303 -0.393045 -0.381266 -0.373831 -0.358937 -0.357326 -0.350231 -0.341319 -0.334769 -0.332173 -0.326064 -0.321368 -0.314031 -0.305819 -0.296089 -0.292569 -0.289117 -0.283167 -0.245958 -0.218853 -0.215862 -0.209656 -0.070819 -0.013393 0.036309 0.060846 0.086871 0.090070 0.098149 0.105988 0.109539 0.113591 0.121994 0.125663 0.129552 0.140854 0.149638 0.156668 0.159823 0.161246 0.165629 0.172186 0.176139 0.180352 0.187856 0.189708 0.191215 0.192387 0.196714 0.198877 0.209088 0.217115 0.230128 0.239361 0.243075 0.255422 0.262364 0.266359 0.272584 0.284492 0.286807 0.291986 0.295213 0.303311 0.311917 0.319587 0.334237 0.335546 0.345455 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-0.74736 -0.22745 0.86022 0.59574 -0.02362 0.85014 0.27742 0.19839 0.07014 0.34763 0.00771 -0.07503 0.17494 0.25942 0.20494 -0.20823 0.27166 -0.27388 0.25272 0.22358 -0.02390 -0.04276 -0.07531 -0.25947 0.12023 0.01443 -0.10886 -0.19008 -0.26295 -0.02677 0.04536 0.05121 -0.13619 -0.55499 0.23536 0.21635 -0.21400 0.47798 0.03881 0.04851 -0.01741 0.39542 0.25140 -0.17979 0.05502 0.03216 -0.00679 0.31399 -0.12165 0.22782 0.12549 -0.01810 0.46570 0.41305 -0.13599 -0.23970 -0.79076 0.16976 0.62178 0.11429 -0.30227 0.80664 -0.36688 0.03423 0.06470 0.45167 1.31436 -1.06799 -0.44530 -0.87636 -0.09441 0.01443 0.47291 -0.62988 0.59630 0.55728 -0.12835 -0.33262 0.20263 -0.04490 -0.06081 0.16103 -0.19415 -0.28881 0.27325 0.10053 -0.03761 0.01535 -0.00429 -0.04578 0.03767 0.01058 -0.10242 0.01919 -0.06178 0.03524 -0.03947 0.06403 0.05837 0.00365 0.00011 -0.00240 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85926 0.95077 0.90343 1.02919 1.15896 1.22588 0.21450 0.36218 0.43783 1.13252 0.85918 0.97421 0.85568 1.24455 1.09344 1.04052 0.43474 0.29429 0.33722 1.17426 0.81420 0.72604 0.65713 0.86377 0.90374 0.91262 0.09975 0.15276 0.17613 1.17444 0.81416 0.74936 0.60963 0.81759 0.79492 0.96218 0.05188 0.09354 0.18182 1.17447 0.81414 0.75640 0.46789 0.78861 0.88354 0.90499 0.21664 0.03972 0.11550 1.17441 0.81397 0.75409 0.41723 0.90181 0.84806 0.82813 -0.00978 -0.02336 0.10436 1.17426 0.81425 0.72439 0.64267 0.86660 0.89101 0.91666 0.09325 0.14539 0.17268 1.17429 0.81428 0.72664 0.63787 0.89404 0.86141 0.90965 0.15878 0.08565 0.17791 1.17449 0.81413 0.75893 0.47325 0.77761 0.88552 0.90748 0.19278 0.04558 0.12471 1.17449 0.81401 0.75868 0.53298 0.89718 0.88177 0.78389 0.03735 0.12960 0.19715 1.17464 0.81388 0.80588 0.25090 0.79960 0.87948 0.76444 0.10224 0.08150 0.14658 1.17418 0.81428 0.72286 0.72603 0.92673 0.89609 0.90886 0.20362 0.18657 0.20845 1.17427 0.81440 0.72671 0.68048 0.86751 0.91402 0.91491 0.14814 0.20423 0.22162 1.17428 0.81440 0.72700 0.67639 0.90318 0.87357 0.91777 0.20420 0.15323 0.22462 0.50783 0.29267 0.51093 0.26818 0.51359 0.25836 0.51151 0.26151 0.51535 0.26261 0.51536 0.27433 0.50835 0.27639 0.51381 0.27887 0.51079 0.28612 0.50964 0.23782 0.51538 0.26709 0.50617 0.24773 0.51254 0.27937 0.50713 0.25387 0.51061 0.27052 0.51090 0.27018 0.51022 0.26544 0.51115 0.27319 0.51013 0.26830 0.51100 0.27852 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.274416 -0.266332 -0.480390 -0.249535 -0.161906 0.191092 -0.441158 -0.440520 -0.154477 -0.207103 0.180861 -0.767683 -0.666289 -0.668651 0.199496 0.220891 0.228051 0.226979 0.222037 0.210311 0.215259 0.207318 0.203082 0.252535 0.217531 0.246106 0.208082 0.239002 0.218871 0.218914 0.224341 0.215652 0.221567 0.210482 0.00000 2.18862695e-01 -6.83912290e-01 4.13163645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5563 -1.7383 1.0502 2.1057 -78.4536 -85.7976 -86.1264 7.1037 -1.7130 2.6660 5.0056 -2.3384 -2.6672 7.1037 -1.7130 2.6660 -38.9098 24.7234 0.2321 19.9122 -14.2816 -7.1109 8.0939 5.6305 8.3855 -5.3086 -4964.6295 -1382.5898 -266.5522 50.5622 20.1094 99.1961 45.9312 -1.9170 22.2729 -1038.3544 -875.2284 -281.7452 8.3731 -15.9365 21.5754 0 -618.8737721 4.058E-9 6.898E-6 3.7215279,-1.7385572,-1.9829707,5.2813938,-1.2736087,1.9821292 C01 [X(C12H20O2)] 0.2188627 -0.6839123 0.4131636 @ 0.000014490 0.000018220 0.000004684 0.000001322 -0.000008296 0.000002698 0.000003136 0.000006816 0.000000111 -0.000013917 -0.000021105 0.000003442 -0.000007869 -0.000000590 0.000005666 0.000004367 -0.000006924 0.000010587 0.000024829 0.000000869 0.000008851 0.000013741 0.000019764 -0.000003675 0.000002998 -0.000001816 -0.000003050 -0.000011639 -0.000017812 0.000005009 -0.000006012 0.000014477 -0.000008115 0.000001060 0.000010745 -0.000000170 0.000001577 0.000007308 -0.000000961 -0.000012072 -0.000010067 0.000000814 -0.000002227 0.000000298 0.000004392 -0.000000324 -0.000002307 0.000001642 -0.000001619 0.000001488 0.000004895 0.000001673 0.000003182 0.000001502 -0.000001859 -0.000000376 -0.000002026 -0.000009895 0.000001171 -0.000004613 -0.000006793 0.000008219 -0.000008764 0.000000514 0.000000858 -0.000001132 -0.000002855 -0.000002270 -0.000000515 -0.000001103 -0.000002787 -0.000008220 0.000002285 -0.000001914 -0.000000035 0.000002430 -0.000004028 -0.000003136 0.000004218 -0.000001912 -0.000001190 -0.000000974 -0.000004234 -0.000000576 -0.000004131 -0.000003479 0.000000756 -0.000000759 -0.000006650 -0.000000977 -0.000001054 -0.000001871 0.000000779 0.000001340 0.000001115 -0.000004234 0.000002242 0.000003792 -0.000002016 0.000002882 0.000000114 -0.000002422 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,7,9,5,3,10,4,6,11,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.1/rA:34OO1CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;;;s5s8;s6s7;s1s2s6;s6;s7;s8;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000173530 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,8,7,9,5,3,10,4,6,11,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.1/rA:34OO1CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;;;s5s8;s6s7;s1s2s6;s6;s7;s8;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23193.inp" -scrdir="/scratch/" chk=000173530-Freq.chk nprocshared=4 mem=3GB #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 000173530 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000087 0.000019 0.097716 0.028734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.225901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.8267213188 180 416 180 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,7,9,5,3,10,4,6,11,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.1/rA:34OO1CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;;;s5s8;s6s7;s1s2s6;s6;s7;s8;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329664 0.000000 2.434721 4.232900 0.000000 1.487820 2.737484 1.535206 0.000000 3.008790 4.858318 1.515256 2.550165 0.000000 2.391966 2.467860 4.806438 3.769069 5.087251 0.000000 4.978664 4.359594 7.393457 6.309835 7.570230 2.589236 0.000000 4.864410 6.782383 3.969973 4.941881 2.552913 6.275526 8.384618 0.000000 3.694103 5.781665 2.548760 3.650981 1.357553 5.458290 7.805750 1.514747 0.000000 3.635436 2.860644 6.060735 4.877825 6.346196 1.369006 1.508108 7.486751 6.762207 0.000000 1.401505 1.259320 3.732247 2.451015 4.238590 1.498418 3.894004 5.943105 4.941563 2.432435 0.000000 2.713660 3.779859 4.794861 4.196549 4.875272 1.515393 3.194617 5.591190 4.867336 2.571533 2.582806 0.000000 5.966559 5.077995 8.392497 7.217107 8.771852 3.684699 1.553117 9.773956 9.073236 2.534435 4.816066 4.360126 0.000000 5.133783 7.004245 4.917913 5.628424 3.635233 5.974462 7.744505 1.551169 2.546076 7.092930 6.019784 5.061113 9.182626 0.000000 3.378475 4.832287 1.110900 2.137038 2.162877 5.767957 8.349647 4.585231 3.251562 6.962739 4.561117 5.868359 9.286505 5.735220 0.000000 2.639927 4.689676 1.105833 2.168695 2.163251 4.880476 7.434246 4.191720 2.677207 6.193327 4.008468 4.630769 8.358842 4.994939 1.781890 0.000000 2.115123 2.801425 2.200943 1.105891 3.511044 4.137130 6.575221 5.954073 4.584664 5.125365 2.776273 4.702307 7.269562 6.652467 2.451586 2.547032 0.000000 2.120217 2.567643 2.206874 1.105771 2.792657 4.047957 6.453673 5.116214 4.035066 4.986993 2.646824 4.695743 7.415037 5.849978 2.559111 3.107108 1.790384 0.000000 3.464628 4.886040 2.231354 2.876309 1.102395 5.398377 7.790980 2.781510 2.123322 6.537975 4.467174 5.388105 9.042426 3.913216 2.598833 3.128614 3.876700 2.673505 0.000000 5.079052 4.956584 7.413276 6.512919 7.496319 2.764009 1.104492 8.051265 7.541570 2.173781 4.236354 2.795158 2.188878 7.264131 8.435976 7.338004 6.854273 6.778317 7.817407 0.000000 5.574531 4.789808 7.942454 6.849231 7.968257 3.256301 1.110515 8.633043 8.209393 2.138219 4.450593 3.892423 2.174771 7.936358 8.889724 8.099082 7.207552 6.836328 8.055704 1.775959 0.000000 5.084930 6.728076 4.190230 5.019818 2.675478 6.489498 8.566027 1.106978 2.157020 7.614727 6.043503 6.019598 9.992446 2.189152 4.692460 4.670560 6.076213 4.951962 2.439518 8.343133 8.703115 0.000000 5.787264 7.782973 4.581122 5.748506 3.255178 7.296127 9.419941 1.110002 2.157581 8.537172 6.945014 6.536215 10.790276 2.176312 5.036465 4.691678 6.696015 5.976332 3.530400 9.039242 9.696264 1.778533 0.000000 3.913934 2.433609 6.260621 4.910476 6.649620 2.101153 2.219417 8.028122 7.254431 1.101492 2.535632 3.527274 2.825987 7.787341 7.045453 6.518747 5.038040 4.853185 6.723579 3.131041 2.579086 8.044116 9.093952 0.000000 3.803053 6.071664 2.768628 3.919413 2.120290 5.497294 7.819340 2.229753 1.102642 6.848299 5.113659 4.705361 9.003571 2.871997 3.517597 2.431503 4.702175 4.553134 3.097088 7.454834 8.341650 3.123562 2.592587 7.434362 0.000000 2.644173 4.063839 4.375396 4.015370 4.143809 2.168840 3.967543 4.565028 3.999489 3.295352 2.857325 1.105164 5.288920 3.986723 5.478069 4.309377 4.744300 4.434587 4.613293 3.558453 4.451502 4.978720 5.534941 4.162607 3.953106 0.000000 3.810077 4.629990 5.871521 5.295250 5.865374 2.179599 2.783788 6.275867 5.718921 2.731539 3.522512 1.102039 3.941540 5.508663 6.954090 5.662338 5.776952 5.758456 6.359057 2.055187 3.462416 6.731365 7.195812 3.816682 5.509829 1.792302 0.000000 2.667339 4.084935 4.503157 4.056940 4.805521 2.169977 3.948882 5.676863 4.755557 3.289535 2.874839 1.104960 4.856648 5.278731 5.547935 4.105428 4.413325 4.784114 5.504617 3.522761 4.794282 6.247029 6.516358 4.159992 4.374504 1.766911 1.791475 0.000000 6.212046 4.914263 8.619837 7.318975 9.068233 4.059923 2.205212 10.256243 9.515658 2.781201 4.932931 5.025641 1.105422 9.778934 9.434682 8.685648 7.292480 7.401267 9.248797 3.111705 2.541116 10.383389 11.300315 2.622029 9.528221 5.912250 4.780327 5.536363 0.000000 6.950395 6.146272 9.373295 8.248274 9.676050 4.614127 2.202001 10.495388 9.885880 3.491140 5.840902 5.091577 1.105044 9.776985 10.299779 9.309980 8.339294 8.447222 9.949431 2.530584 2.502504 10.732293 11.501489 3.838145 9.792695 5.981879 4.476359 5.611403 1.788688 0.000000 5.797690 5.105539 8.162150 7.033759 8.683150 3.698257 2.203492 9.794207 8.969684 2.827191 4.767293 4.248222 1.104455 9.260528 9.036886 8.005670 6.971887 7.377655 9.070052 2.550512 3.101833 10.107891 10.764111 3.188161 8.783977 5.289738 3.891524 4.494887 1.785759 1.790575 0.000000 6.163165 7.917286 5.924606 6.635339 4.558584 6.867981 8.453912 2.204758 3.504991 7.900521 6.972168 5.963599 9.933161 1.105607 6.680051 6.055543 7.683547 6.762218 4.674179 7.949124 8.537941 2.538358 2.508589 8.594835 3.885146 4.880074 6.300485 6.264822 10.538291 10.460559 10.085089 0.000000 4.538518 6.214517 4.804731 5.216807 3.616741 5.080992 6.739441 2.200084 2.823035 6.118761 5.233784 4.249049 8.210825 1.105096 5.723313 4.967486 6.258047 5.365886 3.804834 6.301049 6.875283 2.545673 3.101619 6.812931 3.225011 3.148351 4.667354 4.650568 8.784799 8.797100 8.361691 1.791808 0.000000 5.290973 7.325388 5.125114 5.898524 4.047136 6.060461 7.784763 2.204256 2.806389 7.220313 6.233871 4.935902 9.150998 1.106163 5.985304 4.958611 6.836059 6.305459 4.571089 7.186683 8.089013 3.113394 2.545535 8.011164 2.687777 3.954914 5.300891 4.982577 9.837476 9.708634 9.126390 1.787985 1.786396 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,7,9,5,3,10,4,6,11,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.1/rA:34OO1CCC3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;;;s5s8;s6s7;s1s2s6;s6;s7;s8;s3;s3;s4;s4;s5;s7;s7;s8;s8;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9566990 0.2742499 0.2248275 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= 7750 NPrTT= 38580 LenC2= 6920 LenP2D= 22203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.49D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.506969144857 -618.515440826029 -0.008471681173 -618.719524241555 -0.204083415526 -617.988618440999 0.730905800556 -618.809437114711 -0.820818673712 -618.870440726361 -0.061003611650 -618.873511679546 -0.003070953185 -618.873738425167 -0.000226745621 -618.873766217084 -0.000027791917 -618.873781705273 -0.000015488189 -618.873780572247 0.000001133026 -618.873782074848 -0.000001502600 -618.873782040238 0.000000034610 -618.873782091595 -0.000000051357 -618.873782093553 -0.000000001958 -618.873782093611 -0.000000000058 -618.873782093628 -0.000000000016 -618.873782094 17 6.156364869613e+02 -3.162941756741e+03 1.067604766368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664902. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 2.31D+02 9.29D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 7.02D+01 2.37D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 1.81D-01 3.58D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 5.75D-05 5.59D-04. 43 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 2.30D-09 7.00D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 1.32D-13 2.89D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 1.26D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 455 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.036 4.825 146.408 -10.968 5.815 104.841 260.897 0.004 245.202 -36.280 27.457 185.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.500S 2017-09-23T17:06:35.000+02:00 -18.79422 -18.74442 -10.01433 -9.95019 -9.91851 -9.90976 -9.90478 -9.90433 -9.89635 -9.89547 -9.89507 -9.88957 -9.88790 -9.88297 -0.99382 -0.91485 -0.74585 -0.73166 -0.70342 -0.68811 -0.64646 -0.61946 -0.59452 -0.56778 -0.54109 -0.51310 -0.49208 -0.47178 -0.44577 -0.42847 -0.40426 -0.39819 -0.39731 -0.39304 -0.38127 -0.37383 -0.35894 -0.35733 -0.35023 -0.34132 -0.33477 -0.33217 -0.32606 -0.32137 -0.31403 -0.30582 -0.29609 -0.29257 -0.28912 -0.28317 -0.24596 -0.21885 -0.21586 -0.20966 -0.07082 -0.01340 0.03630 0.06085 0.08687 0.09007 0.09815 0.10599 0.10953 0.11359 0.12199 0.12566 0.12955 0.14085 0.14964 0.15667 0.15982 0.16125 0.16563 0.17218 0.17614 0.18035 0.18786 0.18970 0.19121 0.19239 0.19671 0.19887 0.20909 0.21711 0.23013 0.23936 0.24307 0.25542 0.26235 0.26635 0.27258 0.28449 0.28680 0.29198 0.29520 0.30331 0.31192 0.31958 0.33424 0.33554 0.34545 0.35169 0.36366 0.36996 0.37408 0.37737 0.39894 0.40412 0.42257 0.42410 0.42999 0.44079 0.45069 0.46451 0.46982 0.47500 0.49435 0.50183 0.51519 0.52979 0.54330 0.56236 0.60228 0.60787 0.61615 0.66381 0.68541 0.72632 0.74618 0.78687 0.82082 0.85305 0.85981 0.87000 0.88879 0.90509 0.92447 0.94593 0.96579 0.96834 0.96907 0.99179 1.03094 1.03668 1.05410 1.06785 1.07844 1.08451 1.09226 1.10122 1.11717 1.12336 1.13299 1.14252 1.15967 1.19501 1.20919 1.22629 1.32207 1.33173 1.35766 1.36123 1.38333 1.40238 1.66705 1.78001 22.34931 22.40367 22.51769 22.52981 22.56600 22.57721 22.63888 22.64441 22.64854 22.65593 22.72961 22.74503 41.52490 41.57063 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.274407 -0.266308 -0.480380 -0.249491 -0.161976 0.191122 -0.441044 -0.440557 -0.154408 -0.207229 0.180793 -0.767670 -0.666287 -0.668666 0.199501 0.220898 0.228052 0.226966 0.222033 0.210292 0.215241 0.207333 0.203101 0.252566 0.217502 0.246116 0.208080 0.238997 0.218869 0.218903 0.224334 0.215655 0.221577 0.210490 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 O O C C C C C C C C C C C C -0.274407 -0.266308 -0.059982 0.205527 0.060058 0.191122 -0.015511 -0.030122 0.063094 0.045337 0.180793 -0.074478 -0.004180 -0.020943 0.00000 -2.39954501e-01 6.94211713e-01 3.83311732e-01 1.77035800e+02 4.82455075e+00 1.46408169e+02 -1.09677913e+01 5.81488832e+00 1.04840728e+02 -4.4657 -0.0003 0.0003 0.0004 4.3254 4.9885 15.2843 21.4007 31.8465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1727 21.3154 31.4555 39.4086 59.7997 86.7712 107.7157 116.2319 126.0205 140.9807 176.9541 196.2829 208.1561 238.3102 266.9242 285.6871 317.0089 344.0411 385.4903 399.3386 444.2890 458.5644 474.8363 508.2367 646.3390 700.6931 766.9891 769.8701 780.9480 811.4357 842.8054 881.2857 897.9098 913.0067 930.7667 969.6435 977.1271 987.6292 1020.6429 1036.5597 1047.6493 1051.1062 1065.7641 1067.7310 1074.4895 1108.0673 1146.3432 1163.8827 1199.8027 1220.7589 1228.0549 1242.9411 1253.6739 1278.5760 1293.4617 1305.6634 1315.6454 1351.6086 1352.6401 1367.4469 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