Gaussian 09 GINC-KIMIK2019 CBGUSER 000287180 EM64L-G09RevD.01 15-Apr-2018 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 280.19349999999986 0 1 AuxInfo=1/0/N:17,8,15,14,19,20,21,22,9,11,16,10,7,13,6,12,18,5,4,1,2,3/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1/rA:36O1OO1NN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s9;s4;s1s7;s11s12;s7;s10s14;s10;s8;s2s3s13;s16;s16;s5s19;s5s20;s8;s8;s9;s11;s14;s15;s17;s17;s17;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32564.inp" -scrdir="/scratch/" chk=000287180.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 000287180 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 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 19 19 20 20 21 22 12 18 36 18 6 8 11 21 22 7 9 12 14 17 23 24 10 25 15 16 13 26 13 18 15 27 28 19 20 29 30 31 21 32 22 33 34 35 1.2119 1.3654 0.999 1.2202 1.4285 1.4953 1.3804 1.3584 1.3583 1.4098 1.4123 1.4958 1.408 1.5231 1.1163 1.1152 1.3944 1.0891 1.4089 1.4833 1.3744 1.1075 1.4697 1.4629 1.3885 1.098 1.0896 1.402 1.4021 1.0986 1.0988 1.0981 1.4041 1.0882 1.4041 1.0874 1.0971 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 8 21 4 4 7 6 6 12 4 4 4 17 17 23 6 6 10 9 9 15 4 4 13 1 1 7 11 11 12 7 7 15 10 10 14 10 10 19 8 8 8 29 29 30 2 2 3 16 16 21 16 16 22 5 5 19 5 5 20 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 36 8 11 11 22 7 9 9 12 14 14 17 23 24 23 24 24 10 25 25 15 16 16 13 26 26 7 13 13 12 18 18 15 27 27 14 28 28 19 20 20 29 30 31 30 31 31 3 13 13 21 32 32 22 33 33 19 34 34 20 35 35 111.6352 121.0764 120.1981 118.481 117.9874 118.8104 120.9581 120.2275 122.4797 119.1191 118.4012 111.291 108.9552 108.89 110.8232 110.7108 106.0059 119.4584 120.8903 119.6495 120.6775 119.6773 119.6451 122.9118 117.1774 119.9046 121.2191 125.1023 113.6785 121.8583 116.8427 121.2989 120.9189 118.1398 120.9413 119.5958 119.9255 120.4776 120.3135 120.4767 119.2099 112.2274 112.1383 111.0473 106.726 107.1121 107.2851 119.594 113.7898 126.6163 118.5619 120.806 120.6318 118.5527 120.8167 120.6273 122.8385 115.9892 121.1723 122.8485 115.971 121.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 36 36 8 8 11 11 6 6 6 11 11 11 6 6 8 8 22 22 21 21 4 4 9 9 4 4 7 7 6 6 14 14 6 6 12 12 4 4 4 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 15 15 4 4 26 26 1 1 7 7 11 11 12 12 7 7 27 27 10 10 20 20 10 10 19 19 16 16 32 32 16 16 33 33 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 18 18 6 6 6 6 8 8 8 8 8 8 11 11 11 11 21 21 22 22 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 13 7 9 7 9 17 23 24 17 23 24 13 26 13 26 19 34 20 35 12 14 12 14 10 25 10 25 1 13 1 13 15 27 15 27 29 30 31 29 30 31 29 30 31 15 16 15 16 14 28 14 28 19 20 19 20 12 18 12 18 11 18 11 18 2 3 2 3 10 28 10 28 21 32 21 32 22 33 22 33 5 34 5 34 5 35 5 35 0.0225 179.988 177.0661 -3.6552 2.8328 -177.8885 -86.3269 36.1695 151.3623 88.0031 -149.5005 -34.3077 -2.9316 177.9768 -177.313 3.5954 0.0296 -179.908 -0.3049 179.6981 -1.2051 178.8471 179.5107 -0.437 -178.6538 0.8669 0.6147 -179.8646 179.7188 -0.3557 -0.3331 179.5924 -0.0304 -179.9736 -179.9803 0.0766 -61.8299 58.2956 178.3129 176.7573 -63.1172 56.9001 59.4228 179.5483 -60.4344 -0.3284 179.6262 -179.8551 0.0995 -0.1341 -179.7431 179.9113 0.3023 -117.384 62.6549 62.571 -117.3901 1.2695 -178.7102 -179.6627 0.3576 -179.7029 0.2759 0.375 -179.6462 179.5673 -0.4701 -0.4125 179.5501 0.3155 179.9223 -179.743 -0.1362 179.8125 -0.0053 -0.2258 179.9563 179.9339 0.589 -0.0277 -179.3725 0.2334 -179.8322 -179.9484 -0.014 0.3055 -179.6976 179.6516 -0.3515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10994 LenP2D= 35316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00577 0.00711 0.01102 0.01215 0.01245 0.01536 0.01618 0.01620 0.01714 0.01739 0.01943 0.01968 0.02024 0.02041 0.02048 0.02057 0.02069 0.02083 0.02092 0.02106 0.02120 0.02148 0.02154 0.02187 0.02194 0.02377 0.03183 0.04581 0.05290 0.05317 0.05528 0.05732 0.09443 0.12948 0.14654 0.15288 0.15800 0.15992 0.15993 0.16000 0.16000 0.16001 0.16003 0.16038 0.16055 0.16170 0.20758 0.22000 0.22511 0.22709 0.22827 0.23231 0.23619 0.23687 0.24050 0.24889 0.24993 0.25000 0.25032 0.25081 0.25380 0.27262 0.29629 0.30483 0.32062 0.32221 0.32321 0.32838 0.32992 0.33839 0.33869 0.33902 0.33918 0.34008 0.34030 0.34364 0.34880 0.35011 0.35082 0.35227 0.36312 0.38170 0.40066 0.40782 0.41126 0.42727 0.43379 0.43726 0.44635 0.45105 0.45226 0.45776 0.47277 0.47485 0.47884 0.49562 0.51208 0.51874 0.52560 0.75300 0.94124 RFO step: Lambda=-3.40212169D-07. 1 2 3 0.00139148 0.00000189 0.00000000 0.00000097 0.00000009 0.00000009 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.40400 2.62576 1.88468 2.39096 2.68492 2.81669 2.59071 2.58382 2.58368 2.70091 2.68340 2.84009 2.67903 2.91426 2.08596 2.08475 2.67033 2.06568 2.69584 2.81596 2.63498 2.06942 2.78845 2.80527 2.64594 2.06925 2.06869 2.68601 2.68631 2.08583 2.08499 2.08750 2.66722 2.06872 2.66708 2.06971 2.07071 2.07100 1.88032 2.12135 2.08921 2.07158 2.03179 2.06595 2.12190 2.09526 2.14826 2.06749 2.06744 1.97070 1.89783 1.86928 1.94146 1.91894 1.86104 2.10903 2.10280 2.07088 2.07480 2.10219 2.10620 2.18544 2.03691 2.06083 2.09981 2.19873 1.98465 2.09271 1.98897 2.20150 2.11981 2.03625 2.12711 2.09994 2.08918 2.09353 2.11772 2.12764 2.03783 1.93346 1.95124 1.91648 1.88497 1.88725 1.88865 2.11429 2.00242 2.16647 2.08809 2.10784 2.08688 2.08878 2.10912 2.08473 2.16028 2.01908 2.10381 2.15959 2.01890 2.10466 0.00140 3.14096 3.11135 -0.04303 0.01975 -3.13463 -1.39612 0.76743 2.77227 1.69597 -2.42366 -0.41882 -0.01164 3.13337 -3.10466 0.04034 0.00241 3.13840 -0.00125 3.13223 -0.01806 3.12254 3.13612 -0.00646 -3.11941 -0.01117 0.00918 3.11742 -3.13309 0.00729 0.00949 -3.13332 -0.00064 3.13401 3.14001 -0.00852 -1.06088 1.04246 3.13892 3.08294 -1.09690 0.99956 1.02549 3.12883 -1.05789 -0.00464 3.13637 -3.11349 0.02752 -0.00249 -3.10871 3.13968 0.03347 -2.54982 0.59241 0.59118 -2.54977 0.00052 -3.13625 3.13866 0.00189 -3.14119 -0.00506 0.00170 3.13784 3.13383 -0.00986 -0.00259 3.13691 0.00516 3.11128 -3.12914 -0.02301 3.13901 0.02730 -0.00319 -3.11490 -3.13794 0.03965 0.00426 -3.10133 -0.00016 -3.13588 3.11191 -0.02381 -0.00214 -3.13524 3.10395 -0.02915 -0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00005 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00006 0.00006 -0.00004 -0.00004 -0.00008 0.00007 -0.00008 0.00007 0.00000 -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 -0.00011 -0.00006 -0.00014 0.00002 0.00007 0.00003 -0.00006 -0.00004 -0.00005 -0.00007 -0.00004 -0.00003 -0.00003 0.00003 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00008 -0.00011 -0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 0.00001 0.00001 -0.00011 -0.00023 0.00010 0.00014 0.00006 0.00002 -0.00017 0.00015 -0.00010 -0.00009 0.00019 0.00000 -0.00004 0.00013 -0.00006 -0.00006 0.00005 -0.00006 -0.00007 0.00013 -0.00008 0.00005 0.00002 -0.00010 0.00001 0.00008 -0.00009 -0.00004 0.00013 -0.00004 -0.00010 0.00015 -0.00003 -0.00006 0.00008 0.00010 0.00003 -0.00014 -0.00001 0.00005 -0.00004 -0.00002 0.00018 0.00004 -0.00010 -0.00006 -0.00005 -0.00013 0.00037 -0.00024 0.00003 0.00007 -0.00010 0.00003 0.00006 -0.00009 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00055 0.00048 -0.00017 -0.00005 -0.00037 -0.00025 -0.00060 -0.00071 -0.00061 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-0.00039 0.00033 0.00002 -0.00007 0.00004 0.00002 -0.00006 0.00003 0.00006 0.00004 -0.00010 0.00006 0.00003 -0.00009 -0.00183 0.00185 0.00031 0.00001 -0.00029 -0.00059 0.00079 0.00082 0.00074 0.00139 0.00141 0.00133 0.00044 0.00066 -0.00016 0.00006 -0.00019 -0.00028 -0.00020 -0.00016 -0.00077 -0.00078 -0.00048 -0.00049 0.00077 0.00053 0.00047 0.00022 -0.00205 0.00157 -0.00204 0.00158 0.00004 -0.00004 0.00004 -0.00005 -0.00021 -0.00018 -0.00028 -0.00024 -0.00021 -0.00031 -0.00025 -0.00022 -0.00031 -0.00001 -0.00025 0.00023 -0.00001 -0.00044 -0.00013 -0.00019 0.00012 0.00041 0.00037 0.00015 0.00012 0.00048 0.00050 0.00026 0.00028 0.00247 0.00245 -0.00139 -0.00142 -0.00249 0.00131 -0.00246 0.00134 0.00042 0.00010 0.00051 0.00019 -0.00017 0.00022 -0.00014 0.00025 -0.00019 0.00020 -0.00022 0.00017 0.00037 0.00045 -0.00003 0.00006 0.00041 0.00037 0.00003 -0.00001 2.40396 2.62588 1.88476 2.39109 2.68489 2.81661 2.59068 2.58387 2.58372 2.70094 2.68347 2.84016 2.67902 2.91431 2.08593 2.08474 2.67036 2.06567 2.69582 2.81605 2.63494 2.06945 2.78841 2.80540 2.64595 2.06925 2.06869 2.68602 2.68635 2.08582 2.08501 2.08749 2.66721 2.06874 2.66707 2.06972 2.07071 2.07100 1.88048 2.12166 2.08910 2.07140 2.03169 2.06592 2.12214 2.09505 2.14840 2.06760 2.06718 1.97069 1.89785 1.86921 1.94148 1.91902 1.86099 2.10917 2.10282 2.07072 2.07480 2.10218 2.10620 2.18555 2.03694 2.06069 2.09985 2.19887 1.98446 2.09278 1.98895 2.20144 2.11986 2.03631 2.12700 2.09985 2.08914 2.09365 2.11777 2.12764 2.03778 1.93346 1.95104 1.91640 1.88510 1.88734 1.88871 2.11435 2.00204 2.16680 2.08811 2.10776 2.08692 2.08880 2.10906 2.08476 2.16034 2.01911 2.10372 2.15965 2.01894 2.10457 -0.00043 -3.14037 3.11166 -0.04302 0.01946 -3.13522 -1.39533 0.76825 2.77301 1.69735 -2.42225 -0.41748 -0.01120 3.13403 -3.10482 0.04041 0.00222 3.13812 -0.00145 3.13207 -0.01883 3.12176 3.13564 -0.00695 -3.11864 -0.01064 0.00965 3.11765 -3.13514 0.00885 0.00745 -3.13174 -0.00059 3.13398 3.14005 -0.00857 -1.06110 1.04228 3.13864 3.08270 -1.09711 0.99925 1.02524 3.12861 -1.05821 -0.00465 3.13611 -3.11325 0.02751 -0.00293 -3.10884 3.13949 0.03359 -2.54942 0.59279 0.59133 -2.54965 0.00100 -3.13574 3.13892 0.00217 -3.13872 -0.00261 0.00031 3.13642 3.13134 -0.00855 -0.00505 3.13825 0.00558 3.11139 -3.12862 -0.02281 3.13884 0.02753 -0.00334 -3.11465 -3.13813 0.03985 0.00404 -3.10115 0.00021 -3.13543 3.11188 -0.02375 -0.00173 -3.13487 3.10398 -0.02916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000021 0.008980 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.781723e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 19 19 20 20 21 22 12 18 36 18 6 8 11 21 22 7 9 12 14 17 23 24 10 25 15 16 13 26 13 18 15 27 28 19 20 29 30 31 21 32 22 33 34 35 1.2721 1.3895 0.9973 1.2652 1.4208 1.4905 1.3709 1.3673 1.3672 1.4293 1.42 1.5029 1.4177 1.5422 1.1038 1.1032 1.4131 1.0931 1.4266 1.4901 1.3944 1.0951 1.4756 1.4845 1.4002 1.095 1.0947 1.4214 1.4215 1.1038 1.1033 1.1047 1.4114 1.0947 1.4114 1.0952 1.0958 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 6 6 8 21 4 4 7 6 6 12 4 4 4 17 17 23 6 6 10 9 9 15 4 4 13 1 1 7 11 11 12 7 7 15 10 10 14 10 10 19 8 8 8 29 29 30 2 2 3 16 16 21 16 16 22 5 5 19 5 5 20 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 36 8 11 11 22 7 9 9 12 14 14 17 23 24 23 24 24 10 25 25 15 16 16 13 26 26 7 13 13 12 18 18 15 27 27 14 28 28 19 20 20 29 30 31 30 31 31 3 13 13 21 32 32 22 33 33 19 34 34 20 35 35 107.7344 121.5442 119.7028 118.6926 116.4132 118.3703 121.5758 120.0498 123.086 118.4584 118.4555 112.9127 108.7374 107.1017 111.2375 109.9471 106.6298 120.8387 120.4818 118.6527 118.8772 120.4466 120.6761 125.2163 116.7066 118.0768 120.3101 125.9778 113.712 119.9033 113.9593 126.1367 121.4561 116.6686 121.8741 120.3176 119.7009 119.9504 121.3363 121.9047 116.759 110.7789 111.798 109.8061 108.0008 108.1315 108.2115 121.14 114.7305 124.1294 119.6387 120.7701 119.5692 119.6783 120.8437 119.4462 123.775 115.6846 120.5396 123.7353 115.6747 120.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 36 36 8 8 11 11 6 6 6 11 11 11 6 6 8 8 22 22 21 21 4 4 9 9 4 4 7 7 6 6 14 14 6 6 12 12 4 4 4 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 15 15 4 4 26 26 1 1 7 7 11 11 12 12 7 7 27 27 10 10 20 20 10 10 19 19 16 16 32 32 16 16 33 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 18 18 6 6 6 6 8 8 8 8 8 8 11 11 11 11 21 21 22 22 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 13 7 9 7 9 17 23 24 17 23 24 13 26 13 26 19 34 20 35 12 14 12 14 10 25 10 25 1 13 1 13 15 27 15 27 29 30 31 29 30 31 29 30 31 15 16 15 16 14 28 14 28 19 20 19 20 12 18 12 18 11 18 11 18 2 3 2 3 10 28 10 28 21 32 21 32 22 33 22 33 5 34 5 34 5 35 5 0.0801 -180.036 178.2673 -2.4656 1.1316 -179.6013 -79.992 43.9704 158.8396 97.1719 -138.8658 -23.9966 -0.6668 179.5288 -177.8841 2.3115 0.1384 179.8168 -0.0717 179.4637 -1.0349 178.9085 179.6865 -0.3702 -178.7291 -0.6398 0.5259 178.6152 -179.5127 0.4175 0.544 -179.5259 -0.0366 179.5658 179.9094 -0.4882 -60.7841 59.7288 179.8471 176.6396 -62.8475 57.2708 58.756 179.269 -60.6128 -0.266 179.7005 -178.3896 1.5769 -0.1429 -178.116 179.8906 1.9175 -146.094 33.9428 33.8719 -146.0913 0.03 -179.6936 179.832 0.1083 -179.977 -0.2897 0.0975 179.7848 179.555 -0.565 -0.1484 179.7316 0.2954 178.2634 -179.2863 -1.3182 179.852 1.5643 -0.1829 -178.4706 -179.791 2.272 0.2442 -177.6928 -0.0093 -179.6728 178.2992 -1.3644 -0.1226 -179.6362 177.8435 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:17,8,15,14,19,20,21,22,9,11,16,10,7,13,6,12,18,5,4,1,2,3/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1/rA:36O1OO1NN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s9;s4;s1s7;s11s12;s7;s10s14;s10;s8;s2s3s13;s16;s16;s5s19;s5s20;s8;s8;s9;s11;s14;s15;s17;s17;s17;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.549751 0.000000 4.158165 2.235769 0.000000 4.113241 4.788169 4.202165 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2.090152 6.505678 7.403269 6.852707 5.119740 4.724692 8.598216 8.867947 9.348166 7.112544 5.895565 3.448191 6.491281 10.792183 3.856153 2.183382 3.301207 1.095928 6.212593 7.828548 4.578333 9.234164 8.040321 6.009249 7.388569 5.619604 6.495482 4.948932 2.507639 4.172115 0.000000 3.753605 0.997328 2.351342 5.644570 12.604681 6.113568 5.400421 6.793166 7.527501 8.246754 4.353102 3.926185 3.261610 6.371747 7.723725 9.733040 7.513712 1.941541 10.600749 10.492278 11.987870 11.895917 7.585789 6.588738 8.207104 4.408918 6.174964 8.515742 6.992314 7.929313 8.427003 10.306003 10.107870 12.724437 12.569178 0.000000 0.6690212 0.1349805 0.1144681 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10950 LenP2D= 35160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -989.727244635990 -989.162313946702 0.564930689288 -989.747631015483 -0.585317068781 -990.075897905403 -0.328266889921 -990.070963695082 0.004934210322 -990.115060792507 -0.044097097425 -990.123320613549 -0.008259821042 -990.123692815472 -0.000372201923 -990.123738678679 -0.000045863208 -990.123746566352 -0.000007887673 -990.123761430896 -0.000014864544 -990.123760366959 0.000001063937 -990.123761901258 -0.000001534299 -990.123761933253 -0.000000031995 -990.123762002699 -0.000000069446 -990.123762009984 -0.000000007285 -990.123762010389 -0.000000000405 -990.123762010357 0.000000000032 -990.123762010444 -0.000000000087 -990.123762010 19 9.863085569362e+02 -5.612116349532e+03 1.983920582846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72320543e-01 1.64404117e+00 -3.14984936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 6 6 6 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 -0.021457778 -0.078915937 0.020791166 -0.007897802 -0.028104514 0.007221849 -0.035694258 0.056928675 -0.015308490 -0.001416441 0.003691494 -0.002058706 0.012157290 0.001841278 -0.000204516 -0.007050839 0.016345439 -0.005708595 -0.005026795 -0.004068278 0.001358930 0.001791394 -0.003246054 -0.010680655 -0.004265251 0.005510967 0.000775460 0.011129266 0.001455546 -0.000186132 0.009279610 0.012620482 -0.005394376 0.028117285 0.065419574 -0.017398160 -0.002568052 -0.007972125 0.002828194 -0.004865213 -0.009831277 0.002441234 0.002459497 -0.007163860 -0.000568621 -0.012969568 -0.001123020 0.000365704 0.002035943 0.006104474 0.007525875 0.017209915 -0.028069349 0.007826921 0.005270426 -0.005730378 -0.003771910 0.004033400 0.006296569 0.003102132 0.004202282 -0.002494350 -0.003036405 0.003542215 0.003828595 0.002712821 -0.008500433 0.000200259 0.003027383 0.002605460 -0.005071504 0.004805277 0.002762393 0.000933777 0.000094092 0.004979065 -0.006135275 0.001343390 -0.001544195 0.002803166 -0.000595870 0.002802643 -0.001974945 0.000891233 -0.004536996 -0.000671433 -0.000013103 0.003018553 -0.002758799 0.000985814 0.001691103 0.003992466 -0.002364262 -0.001823908 -0.002601214 -0.002949111 -0.002761667 0.002283748 0.003491272 -0.000452721 0.000549623 0.000363022 -0.000170892 -0.000498085 -0.000258040 0.003915069 0.005624270 -0.001454818 0.078915937 0.014129682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.142089012294 -990.142107070359 -0.000018058065 -990.142106571916 0.000000498443 -990.142107214424 -0.000000642508 -990.142107238636 -0.000000024213 -990.142107254565 -0.000000015928 -990.142107255163 -0.000000000598 -990.142107255238 -0.000000000075 -990.142107255308 -0.000000000069 -990.142107255 9 9.854336246646e+02 -5.577773809653e+03 1.967109691222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802186 -18.755352 -18.732126 -14.094145 -14.011541 -10.034858 -9.986355 -9.984854 -9.980350 -9.978541 -9.953481 -9.950795 -9.950634 -9.949969 -9.939202 -9.936618 -9.934846 -9.933502 -9.931870 -9.929261 -9.925754 -9.923746 -1.010766 -0.940113 -0.928297 -0.923859 -0.877464 -0.812726 -0.769038 -0.760201 -0.725244 -0.708861 -0.704368 -0.701338 -0.631842 -0.619574 -0.615320 -0.587519 -0.576806 -0.561041 -0.551901 -0.516712 -0.498773 -0.486500 -0.468947 -0.452999 -0.442529 -0.440744 -0.436942 -0.430658 -0.419970 -0.414230 -0.404249 -0.402857 -0.397219 -0.394711 -0.387545 -0.376235 -0.370645 -0.366769 -0.353865 -0.347735 -0.346074 -0.338694 -0.331467 -0.329468 -0.327297 -0.319841 -0.286410 -0.267543 -0.256456 -0.255183 -0.238974 -0.229790 -0.214843 -0.210383 -0.190581 -0.105663 -0.096165 -0.065711 -0.063657 -0.046601 -0.019769 0.039599 0.043868 0.048497 0.058868 0.067709 0.074490 0.082931 0.088574 0.093192 0.102217 0.113328 0.123878 0.125897 0.127452 0.133367 0.136390 0.142646 0.149940 0.157463 0.165602 0.167811 0.174038 0.181085 0.186181 0.193343 0.200331 0.202964 0.209926 0.214952 0.221193 0.227468 0.237892 0.245961 0.249330 0.256608 0.264460 0.266512 0.273077 0.278575 0.286546 0.290986 0.294190 0.296072 0.303652 0.307116 0.312424 0.323472 0.328228 0.331062 0.337570 0.340401 0.352275 0.353047 0.358424 0.363412 0.369898 0.373756 0.373914 0.379669 0.380957 0.400895 0.401946 0.407162 0.409962 0.421969 0.430059 0.433168 0.439058 0.456853 0.460900 0.463814 0.474408 0.475820 0.500732 0.510443 0.517955 0.523484 0.533439 0.541239 0.546732 0.561213 0.579005 0.589915 0.601826 0.611633 0.617787 0.622328 0.626587 0.639720 0.653457 0.660292 0.667200 0.680683 0.704821 0.707633 0.735870 0.748603 0.775589 0.783763 0.792806 0.823365 0.832657 0.841643 0.849616 0.855570 0.875126 0.879030 0.888440 0.908292 0.924869 0.932755 0.949273 0.970006 0.977203 0.994375 1.007565 1.009316 1.030742 1.051760 1.059731 1.062949 1.079924 1.102882 1.113644 1.120717 1.134591 1.148467 1.160293 1.171286 1.187605 1.214288 1.236691 1.276902 1.284621 1.331193 1.352025 1.369652 1.449077 1.485307 1.516904 1.605662 1.713771 1.747006 22.250565 22.415684 22.457857 22.485132 22.498548 22.524246 22.546291 22.581269 22.586062 22.625316 22.651720 22.658977 22.684196 22.709064 22.713618 22.728419 22.781081 31.492857 31.497466 41.477817 41.552470 41.575568 29.115567 29.117481 29.117200 22.045235 22.046716 15.956751 15.954090 15.954985 15.953202 15.958506 15.954174 15.955350 15.953694 15.955350 15.952432 15.952032 15.952557 15.953672 15.953632 15.953728 15.953479 15.956893 2.496451 1.950049 2.600413 2.749395 1.820101 1.547632 1.610373 1.653072 1.615952 1.639991 1.722097 1.656961 1.631042 1.489529 1.627219 1.575001 1.711309 1.675410 1.502050 1.430982 1.379244 1.387840 1.346756 1.454783 1.337116 1.422474 1.279117 1.359169 1.531341 1.665861 1.533662 1.555962 1.240062 1.460965 1.781011 1.187104 1.174574 1.152727 1.703906 1.346012 1.521723 1.525265 1.486875 1.484135 2.136921 1.776908 1.330544 2.130731 1.329780 1.375921 1.359048 2.461136 1.878083 1.831573 2.416732 1.635077 1.683175 1.451379 1.842547 1.724643 1.944793 1.552065 1.822215 1.394897 1.466768 1.322903 1.676743 1.264477 1.418017 1.410521 1.305808 1.793080 1.675282 1.341196 1.388832 1.269891 1.309224 1.353640 1.538213 2.332235 1.496122 1.610067 1.465586 1.411295 1.420551 1.137124 1.143618 1.560577 1.803036 1.458511 1.344628 1.652445 1.596929 1.652652 1.528898 1.450171 1.351666 0.999017 1.353882 1.581582 1.932751 1.860726 1.843820 1.621520 1.557682 1.623492 2.040100 1.689824 1.997999 1.629827 1.730094 1.937061 1.802748 1.757232 1.769285 1.764971 2.160550 1.945770 1.762129 1.940629 1.802587 1.788545 2.248287 2.080151 2.346113 2.219082 2.160276 2.158044 2.233902 2.117729 2.186591 1.680929 1.895388 1.792024 2.482332 2.262391 2.075059 2.008163 2.344843 2.426751 1.764505 2.647875 3.060951 2.749542 2.768467 2.860076 2.610400 2.191722 2.595750 2.427496 2.493044 2.061472 2.339451 2.288713 2.405598 2.280329 2.304676 2.453735 2.318698 2.490854 2.640580 2.653410 2.608309 2.738150 2.596135 2.583673 2.716310 2.480303 2.706056 2.859617 2.856532 2.778196 2.856210 2.867479 2.900465 2.959723 2.792906 3.010386 2.831765 2.598100 2.900266 2.638094 2.932970 2.934953 2.913569 2.762660 2.806892 2.948121 2.518855 2.968976 3.017838 3.091898 2.816005 3.000003 3.090994 2.724933 2.811376 2.919224 2.991859 3.559778 4.033484 4.892386 5.185203 5.148748 57.411242 57.407939 57.405452 57.407920 57.406767 57.403821 57.407379 57.408629 57.383891 57.405614 57.397690 57.405080 57.401316 57.387542 57.382575 57.401541 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13254 0.85914 0.97616 0.86557 1.31669 1.05724 0.99011 0.42746 0.23916 0.35669 1.13240 0.85928 0.96031 0.89488 1.04148 1.13817 1.25595 0.24355 0.35566 0.50019 1.13252 0.85919 0.97209 0.86017 1.21448 1.11764 1.04561 0.37501 0.31886 0.39155 1.15916 0.83103 0.82344 0.72584 0.98485 0.97674 1.12581 0.04848 0.09425 0.39208 1.15982 0.83029 0.89656 0.74550 1.16066 0.91514 0.82951 0.27547 -0.03810 0.22138 1.17435 0.81378 0.75878 0.35984 0.90171 0.86767 0.81389 -0.10074 -0.09895 0.18743 1.17433 0.81376 0.75049 0.49188 0.92291 0.89984 0.79108 -0.08790 -0.13483 0.22659 1.17432 0.81425 0.73629 0.64487 0.95944 0.75600 0.91911 0.18194 0.06907 0.11775 1.17428 0.81388 0.74257 0.58167 0.90545 0.93605 0.80146 0.12480 0.18721 0.26191 1.17437 0.81380 0.75426 0.47537 0.90755 0.92150 0.76924 -0.15938 -0.27720 0.19585 1.17440 0.81387 0.76533 0.52319 0.84652 0.98341 0.75198 0.13483 0.13616 0.19412 1.17451 0.81372 0.77731 0.34396 0.90851 0.86854 0.73048 0.05552 0.07002 0.17820 1.17425 0.81392 0.74117 0.48650 0.88300 0.90368 0.85117 -0.05819 -0.15450 0.25291 1.17438 0.81394 0.75340 0.58815 0.92542 0.95404 0.73227 0.06534 0.17869 0.20877 1.17436 0.81396 0.74818 0.58694 0.93686 0.91425 0.76917 0.14709 0.10712 0.23452 1.17439 0.81384 0.75772 0.44405 0.91145 0.90161 0.77821 -0.13585 -0.12105 0.14468 1.17423 0.81439 0.72547 0.68692 0.93207 0.91139 0.87163 0.22601 0.18999 0.12964 1.17461 0.81384 0.80236 0.24864 0.91399 0.79808 0.73553 0.15493 0.07853 0.17549 1.17437 0.81399 0.75123 0.56401 0.91884 0.91004 0.79078 0.00072 0.18596 0.22371 1.17437 0.81399 0.75092 0.55852 0.92758 0.89739 0.79551 0.05301 0.13439 0.22764 1.17444 0.81414 0.76784 0.50680 0.93373 0.87300 0.77165 0.17326 0.12665 0.20483 1.17444 0.81414 0.76733 0.50543 0.90573 0.90138 0.77169 0.15563 0.14662 0.20510 0.51503 0.24868 0.51412 0.25030 0.51710 0.22851 0.50632 0.20662 0.50705 0.20462 0.51506 0.23387 0.50857 0.25033 0.51045 0.24961 0.50769 0.26143 0.51372 0.24355 0.51472 0.25318 0.51587 0.23994 0.51609 0.24196 0.47420 0.14724 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 O O O N N C C C 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 -0.220766 -0.381879 -0.287123 -0.161689 0.003770 0.322242 0.151845 -0.373044 -0.529268 0.424655 -0.323806 0.079241 0.106067 -0.394403 -0.432457 0.330948 -0.661744 0.104007 -0.333638 -0.333319 -0.346345 -0.347474 0.236283 0.235575 0.254394 0.287063 0.288328 0.251073 0.241105 0.239943 0.230881 0.242733 0.232098 0.244182 0.241954 0.378567 0.00000 7.81933853e-01 1.80853697e+00 -2.31365958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9875 4.5968 -0.5881 5.0425 -160.9431 -116.9700 -128.7720 -9.7706 0.0446 2.7278 -25.3814 18.5917 6.7897 -9.7706 0.0446 2.7278 -178.5729 35.2556 4.8466 57.2576 -64.7648 5.4161 -7.3895 -2.2793 -3.9539 8.6583 -10565.6426 -1905.5591 -263.6015 203.1225 -153.7502 -164.5504 2.0812 -51.1160 1.9609 -1871.2196 -1619.8007 -374.1056 124.1093 4.8565 -10.0603 0 -990.1421073 7.706E-9 5.087E-5 -18.8704551,13.8224842,5.0479709,-7.2642132,0.033171,2.0280229 C01 [X(C17H14N2O3)] 0.7819339 1.808537 -0.231366 @ 0.000043597 0.000021663 -0.000120615 -0.000009269 -0.000018167 -0.000086655 0.000005039 -0.000044268 -0.000091002 0.000038304 -0.000011804 0.000017954 0.000010259 -0.000003743 -0.000000880 -0.000012095 0.000012254 -0.000025944 0.000048288 -0.000003290 -0.000090872 -0.000017275 -0.000012116 -0.000006966 -0.000027994 -0.000015751 0.000032093 -0.000002260 0.000005007 -0.000001759 -0.000016349 -0.000035164 -0.000022365 -0.000060711 -0.000032847 0.000326925 0.000024468 -0.000015080 -0.000159153 -0.000005136 0.000010663 -0.000014440 -0.000015970 -0.000016013 -0.000011466 -0.000011681 -0.000008911 0.000002767 0.000010754 0.000011258 0.000023123 -0.000002020 0.000114304 0.000255529 0.000037002 -0.000000627 0.000014639 0.000034053 0.000019338 -0.000016094 -0.000030997 -0.000002793 -0.000007077 -0.000028433 -0.000003910 -0.000002818 0.000005129 -0.000001946 0.000004612 -0.000008886 0.000014881 -0.000011136 -0.000008458 0.000000963 -0.000007284 -0.000015901 0.000007782 0.000006917 0.000000241 0.000005221 0.000014450 -0.000014919 0.000012416 0.000005594 0.000009252 -0.000001254 -0.000013867 -0.000001029 0.000000074 -0.000005861 0.000000218 -0.000010278 -0.000005265 0.000009549 0.000012277 -0.000002810 0.000015953 -0.000009103 -0.000001548 0.000001238 -0.000001564 -0.000003191 0.000002331 0.000000521 -0.000000777 -0.000006289 0.000000011 0.000005241 280.19349999999986 AuxInfo=1/0/N:17,8,15,14,19,20,21,22,9,11,16,10,7,13,6,12,18,5,4,1,2,3/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1/rA:36O1OO1NN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s9;s4;s1s7;s11s12;s7;s10s14;s10;s8;s2s3s13;s16;s16;s5s19;s5s20;s8;s8;s9;s11;s14;s15;s17;s17;s17;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000287180 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:17,8,15,14,19,20,21,22,9,11,16,10,7,13,6,12,18,5,4,1,2,3/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1/rA:36O1OO1NN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s9;s4;s1s7;s11s12;s7;s10s14;s10;s8;s2s3s13;s16;s16;s5s19;s5s20;s8;s8;s9;s11;s14;s15;s17;s17;s17;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-748.inp" -scrdir="/scratch/" chk=000287180-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 000287180 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 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000330 0.000052 0.017359 0.004383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.0883737909 248 584 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 280.19349999999986 AuxInfo=1/0/N:17,8,15,14,19,20,21,22,9,11,16,10,7,13,6,12,18,5,4,1,2,3/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1/rA:36O1OO1NN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s9;s4;s1s7;s11s12;s7;s10s14;s10;s8;s2s3s13;s16;s16;s5s19;s5s20;s8;s8;s9;s11;s14;s15;s17;s17;s17;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789039 0.000000 4.364598 2.312963 0.000000 4.195874 4.865681 4.134875 0.000000 9.394502 11.638646 11.674702 7.641571 0.000000 3.718463 5.204302 5.069669 1.420797 6.618647 0.000000 2.409747 4.421218 4.920472 2.447711 7.226476 1.429260 0.000000 5.684783 6.117282 4.938939 1.490529 7.565639 2.540897 3.831643 0.000000 4.877869 6.607188 6.446878 2.479496 5.228113 1.419993 2.468149 2.945226 0.000000 5.095576 7.275423 7.487103 3.770446 4.366298 2.463817 2.860198 4.358280 1.413080 0.000000 3.677603 3.655152 2.769932 1.370947 8.940861 2.414223 2.780150 2.462381 3.721429 4.877934 0.000000 1.272140 2.936795 3.795339 2.924914 8.728033 2.578128 1.502909 4.413191 3.867548 4.362125 2.484576 0.000000 2.449742 2.420790 2.431486 2.455298 9.466559 2.880638 2.493935 3.786829 4.300630 5.169626 1.394372 1.475584 0.000000 2.824335 5.374428 6.223969 3.736323 6.606092 2.446160 1.417683 4.986842 2.815946 2.451977 4.197564 2.509774 3.798594 0.000000 4.224502 6.727729 7.376452 4.250510 5.237978 2.830109 2.458052 5.204737 2.445196 1.426577 5.056028 3.812354 4.951949 1.400169 0.000000 6.553198 8.764081 8.896203 4.999482 2.876170 3.828422 4.350338 5.266976 2.520193 1.490142 6.217496 5.852109 6.625429 3.817673 2.534708 0.000000 6.419273 6.864559 5.655278 2.527801 7.554863 3.304391 4.559596 1.542159 3.447893 4.753828 3.383541 5.191416 4.617964 5.598314 5.688032 5.481314 0.000000 3.102984 1.389493 1.265239 3.728976 10.950120 4.352031 3.919753 4.852221 5.770353 6.651013 2.414354 2.639042 1.484482 5.131149 6.365694 8.109690 5.622901 0.000000 7.217203 9.616029 9.950977 6.192083 2.450996 4.950144 5.231312 6.541656 3.753434 2.538475 7.345987 6.690978 7.617827 4.414883 3.041473 1.421374 6.871254 9.086415 0.000000 7.551887 9.555089 9.415424 5.359314 2.450410 4.435769 5.243427 5.267641 3.041037 2.545651 6.671616 6.723758 7.294844 4.946604 3.773041 1.421533 5.162260 8.762916 2.420848 0.000000 8.621443 11.005802 11.258999 7.378922 1.367296 6.214709 6.604421 7.541748 4.919436 3.824244 8.598813 8.078496 8.959725 5.810788 4.424329 2.448811 7.744573 10.436377 1.411434 2.759730 0.000000 8.892608 10.954770 10.807634 6.723922 1.367224 5.829892 6.613785 6.513814 4.421995 3.829107 8.053699 8.104702 8.697832 6.208707 4.936080 2.449374 6.342957 10.167279 2.760635 1.411356 2.324215 0.000000 6.167444 6.867784 5.812888 2.120660 6.852327 2.727065 4.104598 1.103843 2.687014 4.030091 3.270979 4.921683 4.501768 5.070788 5.051798 4.735394 2.197723 5.656031 5.934075 4.703629 6.848426 5.859128 0.000000 6.080874 6.039065 4.517699 2.099009 8.563573 3.391745 4.530871 1.103202 3.969424 5.375397 2.521435 4.826653 3.906782 5.792528 6.145864 6.305198 2.180853 4.691727 7.536211 6.316427 8.534856 7.524324 1.769897 0.000000 5.854770 7.336001 6.864126 2.731701 5.012357 2.187701 3.461983 2.596158 1.093111 2.161714 4.094803 4.760894 4.945519 3.908761 3.431186 2.712099 2.959242 6.358295 4.014591 2.750796 4.957734 4.045902 2.082073 3.634423 0.000000 4.577728 3.923348 2.354609 2.104319 9.731687 3.388894 3.874923 2.600054 4.581789 5.833545 1.095089 3.469845 2.140290 5.292083 6.116786 7.101730 3.439507 2.542756 8.272377 7.426333 9.476164 8.777402 3.510023 2.209492 4.762410 0.000000 2.431115 5.195909 6.435635 4.590615 7.393742 3.421212 2.145306 5.935692 3.910359 3.457354 4.802820 2.647559 4.101738 1.094999 2.186025 4.717651 6.554032 5.242346 5.117104 5.904877 6.494133 7.107397 6.086575 6.668435 5.003278 5.885390 0.000000 4.864435 7.519558 8.353370 5.344960 5.044528 3.924526 3.445666 6.274790 3.437602 2.186557 6.122078 4.675052 5.921888 2.165483 1.094702 2.749433 6.698508 7.289105 2.776878 4.052272 4.071584 4.994537 6.071682 7.228796 4.334798 7.192220 2.525080 0.000000 6.293867 6.424005 5.121237 2.808415 8.461499 3.723845 4.761401 2.191875 4.160480 5.428964 3.248608 5.120524 4.387521 5.890556 6.177517 6.286710 1.103772 5.191747 7.684902 6.030801 8.617007 7.243721 3.112732 2.523244 3.877954 3.144782 6.740294 7.192952 0.000000 6.350163 7.195655 6.294259 2.815721 6.699027 3.103875 4.327181 2.204371 2.931047 4.065149 3.854314 5.185590 4.911229 5.145867 5.051480 4.677680 1.103330 6.069376 6.094880 4.276651 6.925835 5.464723 2.583911 3.109673 2.461787 4.168807 6.128339 5.988638 1.785592 0.000000 7.491787 7.828947 6.431400 3.471703 7.766850 4.270864 5.591211 2.180135 4.219985 5.495531 4.307201 6.249875 5.611364 6.593188 6.564985 6.012984 1.104660 6.538003 7.383781 5.485114 8.111891 6.507062 2.519473 2.520880 3.502600 4.189309 7.582388 7.546486 1.788148 1.788694 0.000000 6.812143 9.318532 9.862578 6.362636 3.422770 5.050919 5.069053 6.910702 4.067127 2.776494 7.392538 6.438359 7.490840 4.081482 2.799064 2.193355 7.407759 8.918306 1.094720 3.428542 2.171525 3.853945 6.343519 7.857583 4.538044 8.372332 4.615841 2.320215 8.167408 6.699003 8.012784 0.000000 7.432806 9.207849 8.876972 4.831498 3.421820 4.112785 5.093132 4.575058 2.813767 2.789908 6.149036 6.500743 6.895365 5.055206 4.091590 2.194716 4.240651 8.322637 3.429312 1.095243 3.853304 2.170555 4.123819 5.628031 2.313719 6.813922 6.067383 4.574778 5.092135 3.310858 4.518281 4.361966 0.000000 9.269401 11.737881 12.108373 8.315268 2.090202 7.115036 7.388023 8.534618 5.876546 4.717404 9.496632 8.824747 9.780965 6.482034 5.116014 3.447281 8.806197 11.242661 2.182805 3.855118 1.095772 3.301136 7.816284 9.504878 5.972078 10.397775 7.049839 4.595584 9.678343 8.004098 9.179284 2.508566 4.948115 0.000000 9.717733 11.652334 11.347967 7.252582 2.090152 6.505677 7.403269 6.852708 5.119739 4.724692 8.598217 8.867947 9.348166 7.112543 5.895565 3.448191 6.491281 10.792183 3.856153 2.183383 3.301207 1.095927 6.212592 7.828548 4.578333 9.234164 8.040320 6.009248 7.388570 5.619604 6.495482 4.948931 2.507640 4.172114 0.000000 3.753606 0.997328 2.351343 5.644571 12.604682 6.113568 5.400421 6.793165 7.527502 8.246754 4.353102 3.926186 3.261610 6.371747 7.723726 9.733040 7.513712 1.941542 10.600749 10.492278 11.987870 11.895917 7.585790 6.588739 8.207105 4.408918 6.174965 8.515742 6.992314 7.929313 8.427004 10.306004 10.107870 12.724437 12.569179 0.000000 C17H14N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:17,8,15,14,19,20,21,22,9,11,16,10,7,13,6,12,18,5,4,1,2,3/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1/rA:36O1OO1NN2C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s9;s4;s1s7;s11s12;s7;s10s14;s10;s8;s2s3s13;s16;s16;s5s19;s5s20;s8;s8;s9;s11;s14;s15;s17;s17;s17;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6690213 0.1349805 0.1144681 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= 12880 NPrTT= 66934 LenC2= 10950 LenP2D= 35160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -989.751575851119 -989.077621874705 0.673953976414 -989.734850610911 -0.657228736206 -987.871485890219 1.863364720693 -990.088788011189 -2.217302120970 -990.093935660307 -0.005147649118 -990.139418815989 -0.045483155682 -990.141548644557 -0.002129828567 -990.141957205340 -0.000408560783 -990.142023166563 -0.000065961223 -990.142034531759 -0.000011365197 -990.142110305670 -0.000075773911 -990.142097688383 0.000012617287 -990.142111320073 -0.000013631689 -990.142111788066 -0.000000467993 -990.142111824916 -0.000000036850 -990.142111845069 -0.000000020153 -990.142111845836 -0.000000000767 -990.142111845893 -0.000000000058 -990.142111845934 -0.000000000040 -990.142111846 20 9.854335629642e+02 -5.577773613533e+03 1.967109564932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408939. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 9.04D+02 1.79D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.73D+02 2.96D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.06D+00 1.10D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.43D-03 4.33D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.40D-07 6.08D-05. 20 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.31D-11 3.53D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.79D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.281 8.023 219.367 -2.596 0.410 98.896 638.330 41.002 518.184 -12.717 -14.359 165.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3254S 2018-04-15T17:00:22.000+02:00 -18.80219 -18.75535 -18.73213 -14.09414 -14.01154 -10.03486 -9.98636 -9.98486 -9.98035 -9.97854 -9.95348 -9.95080 -9.95064 -9.94997 -9.93920 -9.93662 -9.93485 -9.93350 -9.93187 -9.92926 -9.92575 -9.92374 -1.01077 -0.94011 -0.92830 -0.92386 -0.87747 -0.81273 -0.76904 -0.76020 -0.72524 -0.70886 -0.70437 -0.70134 -0.63184 -0.61957 -0.61532 -0.58752 -0.57681 -0.56104 -0.55190 -0.51671 -0.49877 -0.48650 -0.46895 -0.45300 -0.44253 -0.44074 -0.43694 -0.43066 -0.41997 -0.41423 -0.40425 -0.40286 -0.39722 -0.39471 -0.38755 -0.37624 -0.37065 -0.36677 -0.35387 -0.34774 -0.34607 -0.33869 -0.33147 -0.32947 -0.32730 -0.31984 -0.28641 -0.26754 -0.25646 -0.25518 -0.23897 -0.22979 -0.21484 -0.21038 -0.19058 -0.10566 -0.09617 -0.06571 -0.06366 -0.04660 -0.01977 0.03960 0.04387 0.04850 0.05887 0.06771 0.07449 0.08293 0.08857 0.09319 0.10221 0.11333 0.12388 0.12590 0.12745 0.13337 0.13639 0.14264 0.14994 0.15746 0.16560 0.16781 0.17404 0.18108 0.18618 0.19334 0.20033 0.20296 0.20992 0.21495 0.22119 0.22746 0.23789 0.24596 0.24931 0.25661 0.26446 0.26651 0.27307 0.27857 0.28654 0.29098 0.29419 0.29607 0.30365 0.30712 0.31242 0.32347 0.32822 0.33106 0.33756 0.34040 0.35227 0.35304 0.35841 0.36341 0.36990 0.37375 0.37391 0.37967 0.38096 0.40088 0.40194 0.40716 0.40995 0.42197 0.43006 0.43317 0.43906 0.45685 0.46090 0.46381 0.47441 0.47582 0.50073 0.51044 0.51795 0.52348 0.53344 0.54124 0.54673 0.56121 0.57900 0.58991 0.60183 0.61163 0.61779 0.62233 0.62659 0.63972 0.65346 0.66030 0.66720 0.68068 0.70483 0.70763 0.73587 0.74861 0.77559 0.78376 0.79281 0.82336 0.83266 0.84164 0.84962 0.85557 0.87513 0.87903 0.88844 0.90829 0.92487 0.93276 0.94927 0.97000 0.97720 0.99437 1.00756 1.00932 1.03074 1.05176 1.05972 1.06295 1.07992 1.10288 1.11364 1.12072 1.13459 1.14847 1.16029 1.17127 1.18760 1.21428 1.23669 1.27690 1.28462 1.33119 1.35202 1.36965 1.44908 1.48530 1.51690 1.60566 1.71377 1.74701 22.25056 22.41568 22.45786 22.48513 22.49855 22.52424 22.54629 22.58127 22.58606 22.62531 22.65172 22.65898 22.68419 22.70906 22.71362 22.72842 22.78108 31.49286 31.49746 41.47782 41.55247 41.57557 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 O O O N N C C C 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 -0.220762 -0.381885 -0.287121 -0.161651 0.003772 0.322225 0.151878 -0.372999 -0.529259 0.424623 -0.323815 0.079227 0.106076 -0.394421 -0.432460 0.330918 -0.661753 0.104007 -0.333630 -0.333306 -0.346342 -0.347480 0.236264 0.235575 0.254392 0.287063 0.288330 0.251076 0.241104 0.239940 0.230878 0.242731 0.232097 0.244182 0.241958 0.378568 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 O O O N N C C C C C C C C C C C C C C C C C -0.220762 -0.003316 -0.287121 -0.161651 0.003772 0.322225 0.151878 0.098840 -0.274867 0.424623 -0.036752 0.079227 0.106076 -0.106091 -0.181384 0.330918 0.050169 0.104007 -0.090899 -0.101209 -0.102160 -0.105522 0.00000 8.02831869e-01 1.79973339e+00 -2.28293360e-01 3.62281072e+02 8.02319005e+00 2.19367462e+02 -2.59626957e+00 4.09766609e-01 9.88956655e+01 -4.2100 -1.5877 -0.0006 -0.0006 -0.0005 4.2465 27.4570 36.2401 44.6919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4371 36.2302 44.6708 61.9548 70.5828 92.2899 102.5198 142.9896 164.6137 197.6657 212.1141 220.1681 245.9681 261.3293 319.8088 330.2850 369.0412 369.7390 379.5128 395.9191 415.3359 431.1901 478.1682 505.8196 519.4080 547.6206 572.0171 599.1503 630.1790 638.8608 645.5625 662.5472 682.4293 702.8345 736.8343 748.7419 759.8161 797.4014 802.5650 820.5280 828.7649 871.1453 878.1346 879.4173 899.8903 948.9733 960.8423 962.7114 964.0727 974.4399 1005.4513 1025.3910 1048.6734 1059.6000 1064.3497 1089.3528 1090.0897 1111.3702 1134.4406 1167.0760 1217.6011 1225.7885 1240.0105 1261.1192 1277.1867 1289.4757 1303.5835 1326.2417 1336.3630 1352.8515 1368.9684 1382.5129 1395.9110 1400.5166 1407.7770 1455.3074 1459.7799 1469.9149 1482.3083 1489.2333 1504.8174 1531.7493 1554.2000 1561.7244 1584.8618 1588.0266 1621.6251 1630.3052 2996.2985 3025.6645 3075.3840 3095.1681 3104.8680 3128.7210 3133.8503 3145.2713 3150.4504 3152.0452 3160.8159 3161.9705 3166.0889 3492.9430 7.3069 10.4590 3.8813 7.6955 5.2260 3.4408 3.6247 5.8734 5.5673 1.4050 3.4564 5.8771 3.3070 4.9828 6.9185 3.8319 3.2332 4.3343 5.7041 4.4193 4.7912 3.4168 5.1897 4.7138 4.4129 3.7184 4.8431 1.4861 4.0464 6.1083 4.1746 6.5539 3.0297 5.8885 4.9037 3.2618 5.4678 1.2888 3.6452 1.8156 2.5201 1.6033 1.7171 1.2629 6.3873 2.4386 4.6051 1.4190 1.4698 1.5395 1.3475 4.1705 2.7004 3.4434 2.1767 1.9260 1.6743 2.2322 1.6468 1.5275 1.9257 1.3114 2.3953 1.5783 1.6216 3.2629 2.5006 1.7975 1.7141 1.5684 2.7675 3.6845 3.6668 1.2195 2.5154 3.1031 2.3270 1.0686 1.1740 1.8518 1.2521 6.9843 8.4970 7.2724 6.2559 6.7214 7.0568 7.3276 1.0361 1.0618 1.1023 1.0994 1.1023 1.0873 1.0885 1.0879 1.0928 1.0962 1.0978 1.0914 1.0954 1.0635 0.0032 0.0081 0.0046 0.0174 0.0153 0.0173 0.0224 0.0708 0.0889 0.0323 0.0916 0.1679 0.1179 0.2005 0.4169 0.2463 0.2594 0.3491 0.4840 0.4081 0.4870 0.3743 0.6991 0.7106 0.7014 0.6570 0.9337 0.3143 0.9468 1.4689 1.0250 1.6950 0.8313 1.7138 1.5686 1.0774 1.8598 0.4828 1.3833 0.7202 1.0198 0.7169 0.7801 0.5755 3.0475 1.2939 2.5049 0.7749 0.8049 0.8612 0.8026 2.5836 1.7497 2.2778 1.4528 1.3466 1.1722 1.6244 1.2487 1.2258 1.6821 1.1610 2.1700 1.4789 1.5585 3.1966 2.5037 1.8628 1.8036 1.6913 3.0558 4.1492 4.2097 1.4093 2.9371 3.8721 2.9217 1.3603 1.5198 2.4198 1.6705 9.6550 12.0929 10.4505 9.2582 9.9867 10.9335 11.4750 5.4805 5.7270 6.1427 6.2053 6.2607 6.2708 6.2985 6.3407 6.3905 6.4169 6.4622 6.4288 6.4693 7.6449 0.1773 3.6163 1.2184 2.0127 1.5797 0.2365 0.5563 0.1627 1.6151 0.9062 0.6333 1.3683 1.3562 2.5162 2.8842 3.5512 3.6426 7.9912 2.6939 6.5639 2.8635 5.4762 8.2761 6.1586 1.4215 8.4177 34.3163 106.3293 40.7400 45.2441 13.0427 3.9753 13.8295 11.8565 25.9415 0.5323 2.9284 7.5311 39.8946 47.8054 24.9294 9.3510 12.3068 0.3597 16.9448 2.9306 2.6932 12.5011 0.3513 1.7084 1.4306 123.9914 24.6150 121.8195 90.7341 8.1231 4.1939 123.6396 4.4212 20.3431 38.8878 8.6733 9.1727 31.5293 19.7954 2.5087 9.6254 3.0840 42.3822 37.4193 5.4061 32.0418 10.4082 16.2660 28.4610 47.8328 163.4578 2.5735 8.1009 29.1475 17.0321 79.5966 107.6712 84.0100 373.7213 104.4198 133.7105 247.0177 14.8619 25.3090 0.9119 30.9334 30.9562 12.1266 18.8436 0.9807 2.3632 27.6259 2.8458 14.4852 7.2113 37.0635 8 8 8 7 7 6 6 6 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 0.00 -0.04 -0.21 0.00 0.08 0.42 0.00 0.01 0.08 0.00 -0.02 -0.08 0.00 0.02 0.19 0.00 -0.02 -0.10 0.00 -0.02 -0.12 0.00 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