Gaussian 09 GINC-KIMIK2075 CBGUSER 000176667 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:23,7,8,20,17,18,22,21,12,13,19,10,16,6,14,11,9,15,5,3,4,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:43OO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;s2s3;s9;s4s10;s6;s6;s11;s1s14;s15;s12;s13;s14;s17s18;s16;s19s21;s16;s3;s7;s7;s7;s8;s8;s8;s10;s10;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22822.inp" -scrdir="/scratch/" chk=000176667.chk nprocshared=4 mem=3GB #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 000176667 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 16 16 14 14 12 12 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 1 1 1 1 1 1 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 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 2 2 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 4 15 9 5 9 24 11 6 7 8 12 13 25 26 27 28 29 30 10 11 31 32 14 17 33 18 34 15 19 16 21 23 20 35 20 36 22 37 38 22 39 40 41 42 43 1.3895 1.361 1.2285 1.4449 1.3879 1.0159 1.3364 1.5345 1.54 1.5398 1.3739 1.3739 1.0981 1.0955 1.0964 1.0965 1.0969 1.0962 1.528 1.4724 1.0975 1.0971 1.4083 1.3948 1.083 1.3948 1.0846 1.384 1.4027 1.3918 1.3988 1.4889 1.3949 1.0862 1.3949 1.0863 1.4021 1.0853 1.0861 1.3988 1.0881 1.0871 1.0946 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 5 5 9 1 3 3 3 6 6 7 5 5 12 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 9 9 9 11 11 31 4 4 10 6 6 17 6 6 18 11 11 15 1 1 14 15 15 21 12 12 20 13 13 20 14 14 22 17 17 18 16 16 22 19 19 21 16 16 16 41 41 42 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 9 24 24 11 6 7 8 7 8 8 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 3 10 10 11 31 32 31 32 32 10 14 14 17 33 33 18 34 34 15 19 19 14 16 16 21 23 23 20 35 35 20 36 36 22 37 37 18 38 38 22 39 39 21 40 40 41 42 43 42 43 43 109.4059 122.9841 118.3513 118.6638 105.2812 112.0658 107.4856 107.4937 110.179 110.2 109.3196 118.4467 118.4575 123.0958 110.5207 113.6295 112.2181 106.805 105.5944 107.6127 111.2594 111.339 111.4785 107.3206 107.8356 107.4007 125.0207 122.6698 112.3066 113.2812 107.3394 109.0858 110.6876 110.4943 105.6203 119.6444 112.398 127.9576 118.4541 124.1666 117.3589 118.4499 123.1626 118.3671 103.5697 137.3677 119.0626 109.3452 126.3599 124.2949 116.0291 123.4018 120.5691 120.0037 120.0384 119.9568 120.006 120.0029 119.99 118.1737 121.6236 120.2023 119.9905 119.9998 120.0095 121.3137 119.8766 118.8097 121.1261 119.3645 119.5094 111.8419 110.2365 110.2238 107.7955 107.8026 108.8419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 4 4 9 9 9 24 24 24 5 5 24 24 1 1 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 13 13 5 5 12 12 2 2 2 3 3 3 9 9 31 31 32 32 4 4 10 10 6 6 33 33 6 6 34 34 11 11 19 19 11 11 15 15 1 1 14 14 15 15 23 23 15 15 15 21 21 21 12 12 35 35 13 13 36 36 14 14 37 37 16 16 39 39 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 15 15 5 5 5 5 5 5 9 9 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 21 21 21 21 23 23 23 23 23 23 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 11 14 16 6 7 8 6 7 8 2 10 2 10 10 14 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 33 17 33 18 34 18 34 11 31 32 11 31 32 4 14 4 14 4 14 15 19 15 19 20 35 20 35 20 36 20 36 1 16 1 16 22 37 22 37 21 23 21 23 22 39 22 39 41 42 43 41 42 43 18 38 18 38 17 38 17 38 21 40 21 40 19 40 19 40 -0.0433 0.018 -179.9504 61.1943 -60.0004 -177.5795 -118.4806 120.3247 2.7455 -0.0002 -179.387 179.6738 0.287 179.9898 0.0535 -149.6309 30.3801 -30.0014 150.0097 90.7151 -89.2738 -45.2885 74.7586 -162.8659 -167.6596 -47.6125 74.7629 71.0971 -168.8558 -46.4803 58.5153 -61.1523 178.9309 -179.0957 61.2367 -58.6801 -57.8652 -177.5328 62.5504 -179.9911 -1.6795 -0.0027 178.3089 179.9954 1.6671 0.007 -178.3212 -92.762 29.7339 143.7201 86.6415 -150.8627 -36.8765 90.0762 -89.9986 -30.5407 149.3845 -147.1825 32.7427 -0.0428 179.9492 -179.9725 0.0195 -0.006 179.6111 -178.4331 1.1841 -0.0027 -179.6252 178.4069 -1.2156 0.0136 179.9828 -179.9802 -0.011 -179.9662 -0.1957 0.0249 179.7955 179.9611 -0.1276 -0.0028 179.9085 0.0021 179.9948 -179.9119 0.0809 0.2824 120.1951 -119.6307 -179.8102 -59.8975 60.2767 0.0101 179.8241 -179.6073 0.2066 -0.0057 -179.8196 179.6168 -0.1972 -0.0261 179.9503 -179.8 0.1763 0.0126 -179.9637 -179.9802 0.0435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14042 LenP2D= 44346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.36D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00051 0.00236 0.00282 0.00348 0.00401 0.00840 0.01267 0.01502 0.01692 0.01795 0.01948 0.02074 0.02086 0.02101 0.02147 0.02155 0.02160 0.02174 0.02183 0.02192 0.02222 0.02261 0.02317 0.02321 0.02382 0.02468 0.03156 0.03699 0.04067 0.04649 0.05035 0.05438 0.05482 0.05610 0.05794 0.05974 0.06094 0.06678 0.07222 0.07477 0.11297 0.14307 0.14858 0.15099 0.15760 0.15851 0.15886 0.15953 0.15988 0.15993 0.16001 0.16005 0.16016 0.16036 0.16046 0.16060 0.16121 0.16126 0.16152 0.16388 0.16908 0.17291 0.18324 0.21890 0.22038 0.22127 0.22260 0.22447 0.23448 0.23728 0.24361 0.24895 0.25348 0.25937 0.27067 0.27329 0.28264 0.28845 0.30188 0.30639 0.32437 0.33308 0.33775 0.33861 0.34017 0.34090 0.34158 0.34182 0.34222 0.34262 0.34289 0.34389 0.34461 0.35057 0.35131 0.35187 0.35255 0.35266 0.35384 0.35474 0.35490 0.35987 0.37973 0.40973 0.42045 0.42330 0.42588 0.43333 0.43620 0.44786 0.45467 0.45851 0.46328 0.46481 0.47572 0.47856 0.48683 0.50297 0.51178 0.55376 0.77341 0.86588 RFO step: Lambda=-3.06187781D-08. 1 2 0.00123472 0.00000051 0.00000023 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 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.78934 2.65919 2.40084 2.82510 2.59354 1.95330 2.54556 2.92823 2.92888 2.93954 2.67499 2.68254 2.08700 2.08174 2.08704 2.09010 2.08789 2.08414 2.92942 2.85024 2.09557 2.08993 2.74629 2.67221 2.06752 2.66535 2.07272 2.67734 2.67921 2.66891 2.67322 2.85807 2.66847 2.07151 2.67334 2.07161 2.65946 2.06799 2.07095 2.69762 2.07168 2.06914 2.08921 2.08329 2.08932 1.86277 2.15899 2.06783 2.05588 1.87057 1.91993 1.91115 1.85016 1.97690 1.89470 1.90659 2.13756 2.08027 2.06375 1.90568 1.93182 1.93597 1.89758 1.88125 1.91044 1.92996 1.94132 1.91600 1.89923 1.89343 1.88265 2.17230 2.05732 2.05328 2.12413 1.84415 1.84445 1.89603 1.89957 1.83522 2.13864 1.94088 2.20353 2.10934 2.09773 2.07591 2.11387 2.08277 2.08640 1.83562 2.35606 2.09151 1.91492 2.19233 2.17593 1.99169 2.13275 2.15874 2.10131 2.08774 2.09411 2.09701 2.09159 2.09458 2.04575 2.12112 2.11632 2.08107 2.10118 2.10091 2.14318 2.06448 2.07552 2.11831 2.09042 2.07445 1.94033 1.93852 1.94017 1.89035 1.86179 1.88995 -0.00301 0.00218 3.14150 1.10980 -1.07348 -3.12821 -2.06622 2.03369 -0.02104 -0.00021 -3.11557 -3.10760 0.06023 3.12792 0.00272 -2.43095 0.77252 -0.28586 2.91762 1.83499 -1.24472 -0.94164 1.14663 -3.01234 -3.09158 -1.00330 1.12091 1.07745 -3.11746 -0.99325 1.07169 -1.04068 -3.12297 3.13371 1.02134 -1.06095 -0.98608 -3.09844 1.10246 -3.08177 0.08183 -0.00150 -3.12109 3.08493 -0.07519 0.00260 3.12567 2.98234 -1.13174 0.80799 -0.18372 1.98539 -2.35806 0.22230 -2.93824 -1.92269 1.19995 2.37112 -0.78943 -0.00139 -3.14095 -3.12585 0.01778 0.00187 -3.13170 3.12173 -0.01184 -0.00405 3.13507 -3.12708 0.01204 -0.00061 -3.13995 3.13932 -0.00001 3.13975 -0.00263 0.00042 3.14123 -3.13950 0.00132 -0.00052 3.14030 0.00065 -3.14149 -3.14015 0.00090 1.03161 3.13786 -1.03969 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0.00062 0.00067 0.00059 -0.00003 -0.00015 -0.00002 -0.00014 -0.00019 -0.00014 -0.00080 -0.00072 -0.00079 -0.00071 -0.00082 -0.00075 0.00024 0.00021 0.00023 0.00024 0.00020 0.00022 0.00031 0.00028 0.00030 0.00017 0.00021 0.00022 0.00018 0.00023 0.00024 0.00009 0.00014 0.00014 -0.00003 -0.00011 -0.00010 -0.00018 0.00000 -0.00001 0.00007 0.00006 0.00064 0.00072 0.00062 0.00075 0.00083 0.00073 -0.00075 -0.00081 -0.00083 -0.00089 -0.00071 -0.00077 0.00004 0.00017 0.00009 0.00022 0.00005 0.00002 0.00012 0.00010 0.00001 -0.00001 0.00003 0.00000 0.00008 0.00007 -0.00003 -0.00004 -0.00017 -0.00016 -0.00002 -0.00001 0.00006 0.00007 0.00008 0.00009 -0.00006 -0.00002 -0.00006 -0.00003 -0.00037 -0.00039 -0.00041 -0.00036 -0.00038 -0.00040 0.00004 0.00001 0.00006 0.00003 -0.00007 -0.00004 -0.00004 -0.00001 0.00004 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00003 2.78919 2.65919 2.40084 2.82511 2.59353 1.95340 2.54553 2.92823 2.92887 2.93955 2.67499 2.68253 2.08701 2.08174 2.08707 2.09009 2.08790 2.08413 2.92945 2.85029 2.09555 2.08998 2.74632 2.67221 2.06752 2.66537 2.07272 2.67740 2.67921 2.66886 2.67327 2.85810 2.66848 2.07151 2.67335 2.07162 2.65950 2.06798 2.07095 2.69758 2.07167 2.06914 2.08920 2.08331 2.08932 1.86277 2.15901 2.06785 2.05584 1.87067 1.91995 1.91119 1.85019 1.97683 1.89466 1.90662 2.13754 2.08029 2.06375 1.90568 1.93178 1.93606 1.89757 1.88122 1.91043 1.92993 1.94130 1.91605 1.89921 1.89346 1.88262 2.17236 2.05721 2.05333 2.12429 1.84413 1.84443 1.89601 1.89951 1.83515 2.13869 1.94082 2.20354 2.10936 2.09771 2.07591 2.11386 2.08279 2.08639 1.83561 2.35610 2.09148 1.91490 2.19233 2.17595 1.99170 2.13281 2.15867 2.10130 2.08774 2.09412 2.09702 2.09158 2.09458 2.04576 2.12111 2.11632 2.08107 2.10119 2.10091 2.14316 2.06446 2.07557 2.11833 2.09036 2.07450 1.94033 1.93847 1.94016 1.89036 1.86182 1.88996 -0.00283 0.00202 3.14135 1.11042 -1.07280 -3.12760 -2.06560 2.03436 -0.02044 -0.00024 -3.11572 -3.10762 0.06009 3.12773 0.00258 -2.43175 0.77180 -0.28664 2.91690 1.83417 -1.24547 -0.94140 1.14684 -3.01211 -3.09135 -1.00310 1.12113 1.07776 -3.11718 -0.99295 1.07185 -1.04046 -3.12275 3.13389 1.02158 -1.06071 -0.98599 -3.09830 1.10260 -3.08180 0.08172 -0.00161 -3.12127 3.08493 -0.07520 0.00267 3.12573 2.98298 -1.13102 0.80861 -0.18297 1.98622 -2.35733 0.22156 -2.93905 -1.92352 1.19906 2.37041 -0.79020 -0.00135 -3.14078 -3.12576 0.01801 0.00192 -3.13168 3.12185 -0.01175 -0.00403 3.13506 -3.12705 0.01204 -0.00052 -3.13988 3.13930 -0.00006 3.13958 -0.00279 0.00040 3.14122 -3.13944 0.00139 -0.00044 3.14039 0.00060 -3.14150 -3.14021 0.00087 1.03124 3.13747 -1.04010 -2.11119 -0.00496 2.10065 -0.00320 -3.13786 3.13037 -0.00429 0.00423 3.13890 -3.13485 -0.00019 -0.00025 -3.14157 -3.14106 0.00079 -0.00028 3.14105 -3.14136 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.004673 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.523502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 4 15 9 5 9 24 11 6 7 8 12 13 25 26 27 28 29 30 10 11 31 32 14 17 33 18 34 15 19 16 21 23 20 35 20 36 22 37 38 22 39 40 41 42 43 1.4761 1.4072 1.2705 1.495 1.3724 1.0336 1.3471 1.5496 1.5499 1.5555 1.4155 1.4195 1.1044 1.1016 1.1044 1.106 1.1049 1.1029 1.5502 1.5083 1.1089 1.1059 1.4533 1.4141 1.0941 1.4104 1.0968 1.4168 1.4178 1.4123 1.4146 1.5124 1.4121 1.0962 1.4147 1.0963 1.4073 1.0943 1.0959 1.4275 1.0963 1.0949 1.1056 1.1024 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 5 5 9 1 3 3 3 6 6 7 5 5 12 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 9 9 9 11 11 31 4 4 10 6 6 17 6 6 18 11 11 15 1 1 14 15 15 21 12 12 20 13 13 20 14 14 22 17 17 18 16 16 22 19 19 21 16 16 16 41 41 42 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 9 24 24 11 6 7 8 7 8 8 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 3 10 10 11 31 32 31 32 32 10 14 14 17 33 33 18 34 34 15 19 19 14 16 16 21 23 23 20 35 35 20 36 36 22 37 37 18 38 38 22 39 39 21 40 40 41 42 43 42 43 43 106.7291 123.7008 118.4782 117.793 107.176 110.0036 109.5008 106.0066 113.2682 108.5581 109.2395 122.4734 119.1907 118.2442 109.1872 110.6851 110.9227 108.7236 107.7878 109.4601 110.5784 111.2292 109.7785 108.818 108.4855 107.8677 124.4633 117.8759 117.6445 121.7038 105.6618 105.6795 108.6347 108.8371 105.1506 122.5349 111.2045 126.2531 120.8566 120.1909 118.9408 121.116 119.3339 119.5417 105.173 134.9921 119.8347 109.717 125.6115 124.6714 114.1155 122.1977 123.6867 120.3961 119.6187 119.9836 120.1499 119.8394 120.0106 117.2128 121.5311 121.2561 119.2368 120.3889 120.3732 122.7953 118.2863 118.9184 121.3703 119.7723 118.8574 111.1727 111.0687 111.1633 108.3088 106.6728 108.2862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 4 4 9 9 9 24 24 24 5 5 24 24 1 1 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 13 13 5 5 12 12 2 2 2 3 3 3 9 9 31 31 32 32 4 4 10 10 6 6 33 33 6 6 34 34 11 11 19 19 11 11 15 15 1 1 14 14 15 15 23 23 15 15 15 21 21 21 12 12 35 35 13 13 36 36 14 14 37 37 16 16 39 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 15 15 5 5 5 5 5 5 9 9 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 21 21 21 21 23 23 23 23 23 23 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 11 14 16 6 7 8 6 7 8 2 10 2 10 10 14 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 33 17 33 18 34 18 34 11 31 32 11 31 32 4 14 4 14 4 14 15 19 15 19 20 35 20 35 20 36 20 36 1 16 1 16 22 37 22 37 21 23 21 23 22 39 22 39 41 42 43 41 42 43 18 38 18 38 17 38 17 38 21 40 21 40 19 40 19 -0.1726 0.1252 179.9944 63.5866 -61.506 -179.2331 -118.3856 116.5217 -1.2053 -0.0118 -178.509 -178.0522 3.4507 179.2164 0.1557 -139.2832 44.2624 -16.3784 167.1672 105.1371 -71.3173 -53.9522 65.6973 -172.5943 -177.1346 -57.4851 64.2233 61.7331 -178.6173 -56.9089 61.403 -59.6263 -178.9328 179.5481 58.5187 -60.7877 -56.4981 -177.5275 63.1661 -176.5726 4.6882 -0.0862 -178.8254 176.7535 -4.3079 0.1488 179.0874 170.8755 -64.844 46.2946 -10.5262 113.7543 -135.1071 12.737 -168.3489 -110.1621 68.7521 135.855 -45.2309 -0.0798 -179.9631 -179.0979 1.0189 0.1073 -179.4333 178.862 -0.6787 -0.2319 179.6264 -179.1683 0.69 -0.0348 -179.9056 179.87 -0.0008 179.8944 -0.1506 0.0242 179.9792 -179.8799 0.0755 -0.0296 179.9259 0.0375 -179.9939 -179.9172 0.0514 59.1072 179.7861 -59.5701 -120.9417 -0.2628 120.381 -0.1855 -179.787 179.3535 -0.248 0.2466 179.8482 -179.6114 -0.0098 -0.0163 -180.0004 -179.9715 0.0444 -0.0161 179.9682 -179.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 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6.078745 7.316210 5.715880 5.482191 7.433161 6.149317 8.407386 8.465194 7.675807 2.487689 2.529833 3.778885 3.049989 0.000000 4.964082 4.800017 2.689931 3.969824 2.210219 2.763143 3.506580 1.104865 4.012791 4.947816 4.905659 3.931049 2.877763 6.211460 6.192180 7.457367 4.882788 4.080869 7.538052 4.951709 8.555458 8.597874 7.826961 2.484741 3.774009 4.368251 3.793658 1.797886 0.000000 6.365731 5.109017 3.406528 5.300324 2.190221 2.759072 2.792534 1.102877 4.655594 5.904364 6.108984 3.365608 3.536304 7.476432 7.561091 8.849810 4.454992 4.585613 8.751240 4.976864 9.913104 9.878072 9.241615 3.578593 3.167533 3.793783 2.562626 1.792532 1.784601 0.000000 4.271212 2.711618 3.137820 3.147934 4.464099 4.717183 5.221327 5.484079 2.135632 1.108926 2.138576 5.769835 4.466666 2.999068 4.165276 5.405836 6.475605 5.343138 3.475965 6.298074 5.626959 4.835897 6.679583 3.303442 5.381801 4.948640 6.261101 5.719069 5.388597 6.456251 0.000000 4.347667 2.590599 3.259690 3.286107 4.573919 5.239481 4.844132 5.652338 2.133740 1.105945 2.138970 6.179155 5.437658 2.857552 4.118889 5.319559 7.128060 6.492301 3.192547 7.274445 5.448253 4.575094 6.648642 3.471904 4.725291 4.474705 5.942204 5.626049 5.850628 6.619713 1.758947 0.000000 8.200483 3.946332 4.064448 6.790179 2.822444 2.181385 2.570805 3.750315 4.440302 5.982155 6.949015 1.094086 3.432095 8.384350 9.020440 10.427701 2.166550 3.912361 9.317134 3.434684 11.149374 10.666272 11.235562 4.949240 3.649726 2.501277 2.205244 4.536762 4.414137 3.470529 6.280445 6.400825 0.000000 5.282088 3.802612 2.636972 4.069491 2.742787 2.177999 4.238043 3.121703 3.244841 4.039876 4.445669 3.428359 1.096834 5.749017 6.132863 7.451467 3.909550 2.172080 6.833773 3.438965 8.273858 8.017472 8.149542 2.839027 4.857826 4.544965 4.779413 3.973661 2.565737 3.746849 3.946427 5.048755 4.342558 0.000000 9.828974 5.421106 5.829208 8.419296 4.773651 3.448634 4.977579 5.557969 6.039591 7.443483 8.504965 2.175647 3.908957 9.910507 10.606480 12.007856 1.096196 3.434618 10.760260 2.177800 12.676946 12.125183 12.844331 6.677120 6.077944 4.794063 4.654631 6.548210 5.846905 5.194278 7.395966 7.952865 2.485304 5.005665 0.000000 7.575620 5.323496 4.949801 6.438141 4.735759 3.453368 6.019165 5.164122 5.231361 6.001881 6.626578 3.914788 2.174810 7.815677 8.298816 9.545678 3.434452 1.096250 8.705452 2.180457 10.246663 9.882060 10.262323 5.314783 6.880858 6.121734 6.304552 6.181358 4.622691 5.391586 5.557816 6.918113 5.008568 2.496734 4.344462 0.000000 4.507081 5.284187 5.631150 4.273750 7.089910 7.710167 7.545799 7.909904 4.719839 3.207495 3.019048 8.772477 7.568244 2.197823 3.454832 4.020673 9.592534 8.500531 1.094331 9.477194 3.468440 2.185477 5.532918 5.455125 7.309813 7.266180 8.649654 7.771418 7.859686 8.969624 3.180044 2.803309 9.117715 6.920108 10.473705 8.634309 0.000000 9.595662 5.997575 6.181926 8.300377 5.498130 3.950467 6.310570 6.117919 6.367088 7.469925 8.395037 3.446775 3.443131 9.694878 10.327976 11.655569 2.181894 2.184052 10.519636 1.095898 12.309809 11.807094 12.451049 6.836653 7.365401 6.229822 6.270923 7.210206 5.945571 5.975300 7.117338 8.184947 4.338555 4.345116 2.514303 2.517094 10.284425 0.000000 4.643127 8.899201 8.222131 5.677757 9.656854 10.541971 10.292075 9.837554 7.924434 6.508240 5.304747 11.843337 10.248790 3.895085 3.374674 2.161653 12.760330 11.290237 3.450823 12.514869 1.096284 2.180175 2.788428 7.531534 9.785876 10.402558 11.320860 9.391451 9.552819 10.926211 6.689323 6.503683 12.239624 9.311888 13.765897 11.249647 4.357102 13.356551 0.000000 5.255009 7.731607 7.718851 5.701856 9.206319 9.939408 9.709560 9.774906 7.026057 5.496523 4.786995 11.100488 9.704341 3.412684 3.860704 3.467654 11.942967 10.652469 2.170202 11.744862 2.178405 1.094940 4.758815 7.305007 9.324777 9.558334 10.802826 9.480638 9.618090 10.870014 5.506556 5.200559 11.464553 8.911919 12.870422 10.665705 2.518876 12.540521 2.486093 0.000000 3.034832 8.680643 7.162457 4.465204 8.351671 9.235795 9.277602 8.007554 7.457038 6.460257 4.974052 10.641067 8.814139 4.237704 2.885196 2.171992 11.539864 9.874749 4.940847 11.201479 3.311567 4.541888 1.105564 6.207584 8.818367 9.734012 10.136013 7.547017 7.481225 9.002069 6.744058 6.971309 11.136394 7.769253 12.610236 9.772692 6.015293 12.051485 3.562711 5.432567 0.000000 4.120012 9.526598 8.259020 5.530452 9.533168 10.515585 10.278972 9.320156 8.368243 7.206322 5.747792 11.891901 10.202357 4.673455 3.468140 2.168310 12.855624 11.305154 4.955157 12.595792 2.697438 4.122629 1.102432 7.365883 9.709444 10.642198 11.191524 8.764191 8.927188 10.341642 7.535348 7.472032 12.304541 9.193334 13.903239 11.251074 6.030221 13.470141 2.447502 4.786691 1.789798 0.000000 3.039732 8.602878 7.094842 4.470168 8.248423 9.367145 8.913067 7.903185 7.400458 6.467579 4.976628 10.722649 9.211653 4.239066 2.888044 2.171919 11.781899 10.420155 4.939670 11.653314 3.308420 4.538913 1.105623 6.157388 8.268972 9.381782 9.760404 7.237762 7.597039 8.882879 7.005373 6.788973 11.052985 8.254749 12.807653 10.497111 6.014067 12.593172 3.557897 5.428417 1.773715 1.789590 0.000000 0.6331780 0.1083737 0.1053760 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= 267 267 267 267 267 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13221 LenP2D= 41357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.19D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.169745516977 -993.780849735044 0.388895781933 -994.303111175515 -0.522261440471 -994.527559046968 -0.224447871453 -994.571354932242 -0.043795885274 -994.617028046373 -0.045673114131 -994.619903930759 -0.002875884386 -994.620908891878 -0.001004961120 -994.620966949339 -0.000058057461 -994.620973674017 -0.000006724678 -994.620791221186 0.000182452831 -994.620798794422 -0.000007573235 -994.620797728805 0.000001065617 -994.620799020356 -0.000001291551 -994.620799054363 -0.000000034007 -994.620799056663 -0.000000002301 -994.620799056787 -0.000000000123 -994.620799056829 -0.000000000043 -994.620799056826 0.000000000003 -994.620799057 19 9.913680688435e+02 -6.104389268351e+03 2.224373676602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71271064e-01 1.18103350e-01 -2.55512443e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 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 1 1 1 1 1 1 -0.031930253 -0.036721897 0.027779504 0.027073661 -0.009536245 0.033835876 -0.016644893 0.001920302 0.009622788 0.020858342 0.021097769 0.019081609 0.022792046 0.003090583 -0.003235513 -0.010130196 0.048490383 -0.015977294 0.011937356 0.011845563 -0.001107065 -0.001754756 -0.001434141 -0.004068806 -0.022784473 0.007696406 -0.035062501 0.003748115 0.019610102 0.003530568 0.020008316 0.021330474 0.009089517 0.023732400 -0.017867554 0.004925773 -0.015431508 -0.023715562 0.002186010 0.001767607 0.002710868 -0.021433588 -0.017802225 -0.016415103 -0.014858192 -0.007928636 -0.008020193 -0.001743966 0.010839169 -0.005953497 0.002124932 -0.009840716 -0.008741702 0.000750295 0.003156083 0.003917141 -0.008982470 0.002250072 -0.012782307 0.005436033 -0.003870580 -0.003798299 -0.000912122 0.010470138 0.011849493 -0.008556196 -0.002649776 -0.003728536 0.009529847 -0.003009674 0.000913157 -0.002249976 -0.003750605 0.004207065 -0.002579995 -0.003073915 -0.003599987 0.003477507 0.004361394 -0.002785808 -0.003345667 0.000572553 0.007537808 -0.001172472 -0.004372417 -0.005501963 -0.001509578 0.003655306 -0.001765564 0.000599938 0.000403011 -0.001581867 0.004866204 -0.003028467 0.002675080 -0.005766215 0.001728035 0.007897833 -0.000818011 -0.004831898 0.006604999 -0.000929759 0.006184187 -0.002364095 0.001750202 -0.005018592 -0.004361646 0.001387675 0.003625917 0.005334398 -0.003561996 0.000924943 -0.006212784 0.002789518 -0.004074683 -0.003978271 -0.001060743 -0.000040366 0.000706954 -0.005529254 0.000207886 -0.000450574 0.004951028 -0.006887912 -0.001375201 -0.001311271 -0.001439996 -0.006743586 -0.001942175 0.048490383 0.011977420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.656495638079 -994.657169230440 -0.000673592362 -994.657167588691 0.000001641749 -994.657170716608 -0.000003127917 -994.657285345922 -0.000114629315 -994.657292455088 -0.000007109165 -994.657287575283 0.000004879805 -994.657293199219 -0.000005623936 -994.657293443353 -0.000000244133 -994.657293444297 -0.000000000944 -994.657293444521 -0.000000000224 -994.657293444521 0.000000000000 -994.657293444539 -0.000000000018 -994.657293445 13 9.896927047059e+02 -5.913626131368e+03 2.130254903115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.853683 -18.719546 -14.071485 -14.009747 -9.994849 -9.980753 -9.974190 -9.952765 -9.945897 -9.941479 -9.934940 -9.930827 -9.930822 -9.928111 -9.909567 -9.904615 -9.896019 -9.895439 -9.894979 -9.892641 -9.892500 -9.887666 -9.874880 -1.043675 -0.934195 -0.841633 -0.825940 -0.807105 -0.765480 -0.726487 -0.719959 -0.710184 -0.682516 -0.663538 -0.653845 -0.643644 -0.618672 -0.588305 -0.573357 -0.561795 -0.540872 -0.532033 -0.523169 -0.498549 -0.482114 -0.469585 -0.457846 -0.439770 -0.435803 -0.426852 -0.412436 -0.407741 -0.399947 -0.398987 -0.392844 -0.385070 -0.379414 -0.379101 -0.366079 -0.362963 -0.355112 -0.353678 -0.346038 -0.338272 -0.333923 -0.332713 -0.327368 -0.323268 -0.321227 -0.314963 -0.306859 -0.301090 -0.287622 -0.286254 -0.278324 -0.273669 -0.245259 -0.227671 -0.214815 -0.214587 -0.204532 -0.189750 -0.091248 -0.050224 -0.028751 -0.025634 -0.017463 -0.015136 -0.010389 0.067900 0.080402 0.085604 0.086947 0.093353 0.099005 0.105474 0.110028 0.116901 0.119774 0.125374 0.129121 0.132798 0.139298 0.142989 0.145179 0.147310 0.150441 0.155914 0.158270 0.168283 0.170065 0.173193 0.180160 0.186541 0.194968 0.199040 0.200202 0.206709 0.209407 0.212345 0.219812 0.223816 0.230613 0.232576 0.236890 0.245179 0.251780 0.258384 0.259201 0.268945 0.273192 0.277347 0.282021 0.288701 0.292432 0.297111 0.301584 0.312669 0.320583 0.326511 0.328826 0.335351 0.337008 0.345430 0.351805 0.354030 0.358253 0.368424 0.370311 0.373362 0.380219 0.380789 0.386263 0.392847 0.397368 0.400097 0.403951 0.414093 0.415161 0.419824 0.422348 0.429387 0.435160 0.440413 0.443672 0.458500 0.462098 0.467262 0.471093 0.479728 0.489570 0.496772 0.504661 0.515695 0.528371 0.533023 0.541740 0.563003 0.574127 0.579924 0.588791 0.591626 0.605625 0.607489 0.622403 0.634216 0.643484 0.647102 0.653795 0.662616 0.678962 0.699967 0.709349 0.740501 0.748222 0.764465 0.766258 0.796117 0.808078 0.828901 0.838107 0.873296 0.878928 0.889689 0.902791 0.912238 0.920614 0.929787 0.934468 0.950591 0.959894 0.970588 0.983695 0.998692 1.012364 1.043478 1.050818 1.052981 1.063315 1.067932 1.082235 1.098652 1.104947 1.115507 1.118716 1.135681 1.138505 1.152188 1.161910 1.175482 1.183624 1.202391 1.214529 1.223338 1.232836 1.269304 1.271799 1.328869 1.377743 1.410684 1.417774 1.421090 1.478262 1.520305 1.545763 1.755842 1.808670 22.275882 22.347636 22.477375 22.510213 22.535479 22.552376 22.570251 22.595383 22.605699 22.617187 22.640161 22.652230 22.665049 22.670857 22.698166 22.700266 22.708451 22.773646 22.794284 31.472286 31.547378 41.523913 41.596927 29.115764 29.117312 22.047309 22.044189 15.957536 15.951517 15.952407 15.960757 15.955296 15.951284 15.955096 15.954859 15.955210 15.955968 15.955939 15.955015 15.955675 15.955479 15.956324 15.954314 15.954580 15.955522 15.955605 2.386554 2.433211 2.063528 2.108665 1.575656 1.526489 1.602462 1.642856 1.683985 1.626147 1.592237 1.585405 1.507613 1.349323 1.560474 1.723807 1.527630 1.596085 1.478522 1.564368 1.482926 1.583983 1.305885 1.125023 1.312082 1.194157 1.350812 1.503511 1.197199 1.300068 1.219138 1.366750 1.186544 1.140734 1.361421 1.272300 1.185531 1.715684 1.458213 1.137054 1.424899 1.434146 1.935770 1.220585 1.716322 1.222122 1.433895 1.115586 1.235986 1.555799 1.463045 1.523115 1.973356 1.342597 1.509165 1.340651 1.315146 1.843219 2.233952 1.754689 1.621759 1.452424 1.420057 1.692652 2.652771 2.419329 1.660408 1.198534 1.285423 1.661845 1.232992 1.512232 1.184127 1.295058 1.144628 1.326869 1.327831 1.446693 1.502391 1.156278 1.170329 1.647835 1.153204 1.252352 1.286510 1.715056 0.982087 1.348990 1.297032 1.385148 1.402942 1.348411 1.134948 1.379927 1.376511 1.324576 1.089757 1.327702 1.527056 1.418387 1.429987 1.335340 1.444356 1.303038 1.346561 1.182076 1.375590 1.360917 1.461960 1.397967 1.834618 1.318311 1.589233 1.561676 1.522938 1.503166 2.171162 1.823572 1.720512 1.908683 1.648175 1.932479 1.457532 1.191512 2.340982 1.793354 1.831520 2.144764 1.833258 1.970530 2.229467 2.219420 1.644540 1.951665 1.925841 1.585163 2.042976 1.731359 2.109246 2.180603 2.018622 2.050840 2.166631 2.160236 1.818388 2.119268 2.070620 2.177584 2.077310 1.755458 2.184404 2.111625 2.307947 2.607006 1.943054 2.099830 1.893655 2.177080 2.025351 2.441256 2.968400 2.079928 3.020466 2.305802 2.212104 2.154717 2.417090 2.179192 2.297200 2.653210 2.488471 2.479419 2.492432 2.416252 2.429438 2.639796 2.615383 2.569278 2.620633 2.946157 3.010457 2.812392 2.778508 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13263 0.85890 0.97761 0.92373 0.91723 1.17566 1.24515 0.18273 0.35567 0.43304 1.13251 0.85919 0.97032 0.86815 1.15678 1.14778 1.07564 0.31538 0.34983 0.39276 1.15920 0.83101 0.82124 0.77267 0.98152 1.00418 1.11648 0.19313 0.16161 0.41992 1.16027 0.82969 0.92456 0.86761 0.81469 0.99613 0.93312 0.17803 0.17352 0.27391 1.17443 0.81388 0.73334 0.52655 0.78069 0.87075 0.88149 0.00744 0.01111 0.02650 1.17443 0.81390 0.75698 0.40775 0.90565 0.78596 0.87962 -0.22010 0.12506 -0.13686 1.17423 0.81426 0.72308 0.71870 0.90974 0.91819 0.88795 0.20249 0.19920 0.20478 1.17425 0.81421 0.72484 0.71279 0.92700 0.86703 0.91428 0.25242 0.15170 0.20988 1.17453 0.81408 0.78578 0.26634 0.88448 0.83622 0.76319 0.04121 0.09259 0.13385 1.17420 0.81409 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0.78964 -0.00374 0.13872 0.21627 1.17417 0.81432 0.72324 0.72885 0.91797 0.89590 0.92378 0.21074 0.17331 0.21600 0.47584 0.12657 0.51063 0.27087 0.50623 0.21764 0.51207 0.28377 0.51012 0.27031 0.51084 0.25615 0.51014 0.25374 0.50144 0.22454 0.50317 0.23383 0.51843 0.24392 0.51615 0.24594 0.51667 0.26318 0.51688 0.26252 0.51369 0.23288 0.51633 0.25886 0.51468 0.24604 0.51466 0.25328 0.50580 0.24935 0.51014 0.26588 0.50575 0.24934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C 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 H H H H H H -0.202356 -0.268331 -0.460962 -0.151535 0.173821 0.507603 -0.752623 -0.748401 0.207731 -0.613270 0.187647 -0.402357 -0.383763 0.097650 0.071263 0.325267 -0.241545 -0.249493 -0.365421 -0.245165 -0.384204 -0.224971 -0.778285 0.397590 0.218493 0.276123 0.204165 0.219566 0.233009 0.236122 0.274020 0.263002 0.237656 0.237908 0.220149 0.220606 0.253425 0.224805 0.239277 0.232060 0.244848 0.223977 0.244902 0.00000 -1.93605257e+00 -1.21718845e-01 -2.08330898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9210 -0.3094 -0.5295 4.9590 -112.4551 -136.8615 -131.5397 -11.8734 -1.4706 -0.2171 14.4970 -9.9094 -4.5876 -11.8734 -1.4706 -0.2171 -162.3301 -25.2355 93.5422 -69.0387 -4.1418 3.1107 7.8531 -29.2060 34.7363 -18.0127 -9715.2671 -1608.4470 -1377.7218 822.1510 -498.8216 846.6218 90.9193 -656.2140 27.2465 -2164.8041 -2043.3005 -505.3982 39.7692 -292.5365 281.8955 0 -994.6572934 3.576E-9 1.15E-5 10.7781482,-7.3673975,-3.4107508,-8.8276175,-1.0933466,-0.1614268 C01 [X(C19H20N2O2)] -1.9360526 -0.1217188 -0.2083309 @ 0.000024336 -0.000004244 0.000012794 0.000003164 0.000019582 0.000005233 0.000037088 0.000026818 0.000017897 -0.000059257 0.000021065 -0.000008911 -0.000015710 0.000018391 -0.000003043 0.000010412 -0.000000952 -0.000002432 0.000002063 -0.000000178 0.000013481 0.000004986 -0.000004651 -0.000007088 0.000016615 -0.000035974 -0.000013458 0.000005577 -0.000004560 0.000007232 0.000001680 -0.000003855 -0.000008589 -0.000004574 -0.000003323 -0.000001575 -0.000003553 -0.000003834 -0.000003500 0.000011417 0.000006516 0.000019636 -0.000027084 -0.000004750 -0.000007512 0.000031977 -0.000009612 -0.000002543 0.000002807 -0.000000389 -0.000003915 0.000002487 -0.000003918 -0.000002729 0.000013527 0.000000869 -0.000002318 -0.000000515 -0.000003418 0.000000726 -0.000008684 0.000026972 0.000010934 -0.000020169 -0.000013038 -0.000007922 -0.000005858 -0.000004650 -0.000006905 -0.000029805 -0.000021090 -0.000009743 -0.000001648 0.000002108 -0.000002744 -0.000000193 -0.000003786 0.000001713 0.000006226 0.000002310 -0.000007233 0.000000173 0.000001809 0.000002560 -0.000000763 0.000000411 -0.000003289 -0.000002207 -0.000003449 -0.000001427 0.000003610 0.000003457 -0.000000968 0.000000665 0.000002778 0.000004263 -0.000001232 -0.000005556 -0.000001828 -0.000000628 -0.000001175 -0.000001431 0.000001464 -0.000002546 -0.000002651 -0.000000604 -0.000003606 -0.000001579 0.000000405 -0.000001558 0.000004573 0.000000430 -0.000003906 -0.000001923 0.000001979 -0.000003270 0.000000583 0.000005766 0.000005117 0.000005420 -0.000001408 0.000003861 -0.000000083 -0.000004528 0.000005604 0.000005520 -0.000000434 0.000003623 0.000004773 288.2154999999998 AuxInfo=1/0/N:23,7,8,20,17,18,22,21,12,13,19,10,16,6,14,11,9,15,5,3,4,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:43OO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;s2s3;s9;s4s10;s6;s6;s11;s1s14;s15;s12;s13;s14;s17s18;s16;s19s21;s16;s3;s7;s7;s7;s8;s8;s8;s10;s10;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000176667 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,7,8,20,17,18,22,21,12,13,19,10,16,6,14,11,9,15,5,3,4,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:43OO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;s2s3;s9;s4s10;s6;s6;s11;s1s14;s15;s12;s13;s14;s17s18;s16;s19s21;s16;s3;s7;s7;s7;s8;s8;s8;s10;s10;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2769.inp" -scrdir="/scratch/" chk=000176667-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 000176667 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 16 16 14 14 12 12 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 1 1 1 1 1 1 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 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 2 2 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000044 0.086851 0.026428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.815617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.0212716869 270 632 270 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,7,8,20,17,18,22,21,12,13,19,10,16,6,14,11,9,15,5,3,4,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:43OO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;s2s3;s9;s4s10;s6;s6;s11;s1s14;s15;s12;s13;s14;s17s18;s16;s19s21;s16;s3;s7;s7;s7;s8;s8;s8;s10;s10;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.761012 0.000000 4.180194 2.339035 0.000000 1.476057 4.326303 2.738978 0.000000 5.423461 2.927461 1.494979 4.066528 0.000000 6.413690 3.139253 2.494187 5.025742 1.549553 0.000000 6.281947 3.095665 2.486785 4.960748 1.549896 2.588583 0.000000 5.299049 4.411428 2.436628 4.199771 1.555535 2.520931 2.531945 0.000000 4.513992 1.270469 1.372445 3.064960 2.528923 3.116025 3.088840 3.763658 0.000000 3.731112 2.420502 2.502192 2.504965 3.921832 4.521847 4.521102 4.897519 1.550183 0.000000 2.273245 3.791918 2.989179 1.347054 4.475247 5.296711 5.208093 5.017958 2.671228 1.508279 0.000000 7.785745 3.755269 3.728340 6.376653 2.600049 1.415543 2.954292 3.519443 4.132352 5.614471 6.554128 0.000000 6.218752 3.675634 2.931946 4.918323 2.561606 1.419539 3.892315 3.167101 3.460522 4.546347 5.200740 2.433247 0.000000 2.309259 5.040540 4.436839 2.311431 5.917255 6.740050 6.582951 6.376989 4.033324 2.641845 1.453276 7.993612 6.566122 0.000000 1.407181 6.063702 4.958916 2.314015 6.348590 7.277338 7.102325 6.469654 4.918252 3.748579 2.279717 8.613255 7.055053 1.416786 0.000000 2.507847 7.425963 6.364879 3.689009 7.737258 8.676056 8.463990 7.772873 6.309519 5.070921 3.652114 10.020363 8.408951 2.505699 1.412328 0.000000 8.793655 4.681845 4.880854 7.399739 3.897188 2.461025 4.364447 4.687816 5.155836 6.530729 7.524391 1.414071 2.812815 8.930755 9.585976 10.980537 0.000000 7.436816 4.616841 4.300617 6.182658 3.870906 2.464504 5.047150 4.428316 4.632088 5.634994 6.375527 2.818573 1.410442 7.674378 8.209022 9.527220 2.438584 0.000000 3.642733 5.663796 5.554071 3.709642 7.043199 7.776624 7.593683 7.661839 4.878477 3.354453 2.652468 8.947080 7.593430 1.417779 2.452759 2.926358 9.823143 8.603313 0.000000 8.649524 5.061186 5.120118 7.325519 4.402357 2.854575 5.245035 5.066562 5.373186 6.548256 7.455856 2.452399 2.448468 8.797897 9.415116 10.766762 1.412092 1.414673 9.676389 0.000000 3.718110 7.812069 7.140818 4.639475 8.585400 9.460533 9.229028 8.818385 6.828973 5.418162 4.210769 10.753888 9.190609 2.799105 2.372419 1.414608 11.676127 10.248798 2.471839 11.454597 0.000000 4.160246 7.063008 6.811199 4.657091 8.296873 9.078800 8.859677 8.778818 6.239385 4.731674 3.838766 10.289295 8.845254 2.411542 2.766288 2.495289 11.169084 9.849456 1.407327 10.976877 1.427516 0.000000 3.040630 8.571504 7.203091 4.476459 8.453167 9.443254 9.226556 8.219550 7.383277 6.301413 4.811411 10.822155 9.150743 3.888943 2.560947 1.512425 11.797130 10.279703 4.438587 11.559742 2.581064 3.899326 0.000000 3.252643 3.235735 1.033644 1.886541 2.185642 3.247061 3.228258 2.487086 2.067599 2.615120 2.532615 4.573016 3.430988 3.914734 4.188299 5.568929 5.686797 4.812942 5.181345 5.793948 6.474570 6.324379 6.290524 0.000000 5.860497 3.539141 2.676050 4.669601 2.178756 3.529278 1.104393 2.770689 3.304242 4.507088 4.975051 4.045931 4.712902 6.248764 6.670467 7.970581 5.458392 5.969068 7.273954 6.287329 8.755293 8.461918 8.678495 3.165534 0.000000 6.700820 2.466129 2.792274 5.314323 2.195890 2.831915 1.101612 3.500817 2.881592 4.326632 5.283287 2.961689 4.109937 6.623031 7.342205 8.712121 4.272912 5.136542 7.470810 5.210716 9.328135 8.794704 9.621374 3.702428 1.792848 0.000000 7.190196 4.051068 3.450110 5.914143 2.201012 2.889409 1.104415 2.757351 4.142842 5.604787 6.263615 2.850296 4.272978 7.645959 8.095888 9.446069 4.204067 5.274799 8.686318 5.253920 10.265688 9.940492 10.126709 4.126683 1.784556 1.801091 0.000000 4.875474 4.784251 2.695555 3.940012 2.202829 3.494761 2.750983 1.106034 4.008644 4.965337 4.863879 4.468558 4.167630 6.120066 6.078744 7.316210 5.715881 5.482191 7.433161 6.149316 8.407385 8.465194 7.675807 2.487689 2.529834 3.778886 3.049990 0.000000 4.964083 4.800017 2.689930 3.969824 2.210218 2.763143 3.506579 1.104865 4.012791 4.947815 4.905659 3.931049 2.877763 6.211459 6.192179 7.457366 4.882788 4.080869 7.538052 4.951708 8.555458 8.597874 7.826961 2.484740 3.774009 4.368251 3.793658 1.797886 0.000000 6.365731 5.109016 3.406527 5.300324 2.190220 2.759073 2.792533 1.102877 4.655594 5.904363 6.108984 3.365607 3.536303 7.476431 7.561090 8.849810 4.454992 4.585613 8.751240 4.976864 9.913103 9.878071 9.241615 3.578593 3.167533 3.793783 2.562627 1.792532 1.784601 0.000000 4.271212 2.711618 3.137819 3.147934 4.464098 4.717182 5.221327 5.484079 2.135632 1.108926 2.138576 5.769834 4.466666 2.999068 4.165275 5.405836 6.475604 5.343137 3.475966 6.298073 5.626959 4.835898 6.679583 3.303441 5.381800 4.948640 6.261100 5.719068 5.388596 6.456250 0.000000 4.347668 2.590599 3.259691 3.286108 4.573919 5.239481 4.844132 5.652339 2.133740 1.105946 2.138971 6.179155 5.437659 2.857553 4.118889 5.319560 7.128060 6.492301 3.192547 7.274444 5.448253 4.575094 6.648642 3.471905 4.725291 4.474705 5.942204 5.626049 5.850628 6.619713 1.758947 0.000000 8.200483 3.946333 4.064448 6.790179 2.822444 2.181385 2.570806 3.750316 4.440302 5.982155 6.949015 1.094086 3.432095 8.384350 9.020440 10.427701 2.166549 3.912361 9.317134 3.434682 11.149374 10.666272 11.235562 4.949240 3.649726 2.501278 2.205245 4.536762 4.414137 3.470529 6.280444 6.400825 0.000000 5.282088 3.802612 2.636972 4.069491 2.742786 2.177998 4.238042 3.121703 3.244841 4.039876 4.445669 3.428358 1.096833 5.749017 6.132863 7.451466 3.909550 2.172079 6.833773 3.438965 8.273857 8.017472 8.149542 2.839026 4.857825 4.544965 4.779413 3.973660 2.565737 3.746848 3.946426 5.048755 4.342557 0.000000 9.828975 5.421107 5.829209 8.419296 4.773651 3.448634 4.977579 5.557969 6.039592 7.443483 8.504965 2.175647 3.908957 9.910507 10.606480 12.007856 1.096196 3.434619 10.760260 2.177801 12.676946 12.125184 12.844331 6.677121 6.077943 4.794064 4.654632 6.548210 5.846905 5.194277 7.395966 7.952866 2.485303 5.005665 0.000000 7.575620 5.323496 4.949801 6.438141 4.735759 3.453367 6.019165 5.164122 5.231361 6.001881 6.626578 3.914788 2.174809 7.815677 8.298815 9.545677 3.434452 1.096249 8.705452 2.180457 10.246662 9.882060 10.262323 5.314782 6.880857 6.121735 6.304552 6.181358 4.622690 5.391585 5.557815 6.918112 5.008566 2.496734 4.344461 0.000000 4.507080 5.284186 5.631149 4.273749 7.089909 7.710166 7.545798 7.909903 4.719838 3.207494 3.019048 8.772476 7.568244 2.197823 3.454832 4.020673 9.592533 8.500530 1.094331 9.477192 3.468440 2.185478 5.532918 5.455124 7.309813 7.266179 8.649653 7.771417 7.859686 8.969623 3.180044 2.803308 9.117715 6.920108 10.473704 8.634309 0.000000 9.595662 5.997575 6.181926 8.300378 5.498130 3.950467 6.310570 6.117919 6.367088 7.469925 8.395037 3.446775 3.443131 9.694878 10.327975 11.655569 2.181895 2.184052 10.519636 1.095898 12.309808 11.807094 12.451049 6.836652 7.365401 6.229823 6.270923 7.210206 5.945570 5.975300 7.117337 8.184947 4.338555 4.345116 2.514304 2.517094 10.284425 0.000000 4.643126 8.899201 8.222131 5.677756 9.656854 10.541971 10.292075 9.837554 7.924433 6.508240 5.304747 11.843337 10.248791 3.895085 3.374675 2.161654 12.760330 11.290237 3.450824 12.514869 1.096285 2.180175 2.788428 7.531534 9.785876 10.402557 11.320860 9.391451 9.552819 10.926211 6.689323 6.503684 12.239624 9.311888 13.765898 11.249648 4.357103 13.356551 0.000000 5.255009 7.731607 7.718851 5.701855 9.206318 9.939408 9.709560 9.774906 7.026057 5.496524 4.786995 11.100488 9.704341 3.412684 3.860704 3.467654 11.942967 10.652469 2.170203 11.744861 2.178405 1.094940 4.758815 7.305007 9.324777 9.558334 10.802826 9.480637 9.618090 10.870013 5.506557 5.200559 11.464553 8.911919 12.870422 10.665705 2.518877 12.540520 2.486093 0.000000 3.034832 8.680643 7.162457 4.465204 8.351671 9.235795 9.277602 8.007554 7.457038 6.460258 4.974052 10.641067 8.814139 4.237703 2.885196 2.171991 11.539864 9.874749 4.940847 11.201479 3.311566 4.541888 1.105564 6.207584 8.818368 9.734012 10.136013 7.547016 7.481226 9.002069 6.744058 6.971309 11.136394 7.769253 12.610237 9.772692 6.015293 12.051486 3.562711 5.432566 0.000000 4.120011 9.526598 8.259020 5.530451 9.533168 10.515585 10.278972 9.320156 8.368243 7.206322 5.747792 11.891900 10.202357 4.673455 3.468141 2.168310 12.855624 11.305154 4.955157 12.595791 2.697438 4.122629 1.102432 7.365883 9.709444 10.642197 11.191523 8.764191 8.927188 10.341641 7.535348 7.472032 12.304541 9.193334 13.903239 11.251074 6.030221 13.470141 2.447502 4.786691 1.789798 0.000000 3.039733 8.602878 7.094842 4.470168 8.248423 9.367146 8.913067 7.903185 7.400458 6.467580 4.976628 10.722649 9.211654 4.239067 2.888045 2.171920 11.781899 10.420155 4.939671 11.653314 3.308420 4.538912 1.105623 6.157388 8.268972 9.381782 9.760404 7.237762 7.597040 8.882879 7.005374 6.788974 11.052985 8.254750 12.807654 10.497112 6.014067 12.593172 3.557896 5.428417 1.773715 1.789590 0.000000 C19H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:23,7,8,20,17,18,22,21,12,13,19,10,16,6,14,11,9,15,5,3,4,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:43OO1NN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s5;s5;s2s3;s9;s4s10;s6;s6;s11;s1s14;s15;s12;s13;s14;s17s18;s16;s19s21;s16;s3;s7;s7;s7;s8;s8;s8;s10;s10;s12;s13;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6331780 0.1083737 0.1053760 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= 15931 NPrTT= 81546 LenC2= 13221 LenP2D= 41357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.19D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.231083942766 -993.632927425223 0.598156517543 -994.338467693257 -0.705540268034 -994.516969799727 -0.178502106470 -994.573583187844 -0.056613388117 -994.653055893614 -0.079472705770 -994.655820078584 -0.002764184970 -994.657007902680 -0.001187824097 -994.657122516522 -0.000114613842 -994.657139769843 -0.000017253321 -994.657253669351 -0.000113899508 -994.657261000048 -0.000007330697 -994.657255733153 0.000005266895 -994.657263557991 -0.000007824838 -994.657263896063 -0.000000338072 -994.657263911347 -0.000000015284 -994.657263911483 -0.000000000136 -994.657263911510 -0.000000000027 -994.657263911523 -0.000000000013 -994.657263912 19 9.896928973316e+02 -5.913626716999e+03 2.130255284069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.98D+02 1.18D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.44D+02 2.66D+00. 129 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 9.21D-01 8.13D-02. 129 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.20D-04 1.27D-03. 88 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.91D-08 2.48D-05. 10 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 7.24D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.22D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.523 11.419 196.411 6.788 1.802 165.484 503.483 25.468 423.564 28.010 21.601 301.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5815.500S 2017-09-15T18:58:46.000+02:00 -18.85368 -18.71954 -14.07148 -14.00974 -9.99484 -9.98076 -9.97419 -9.95276 -9.94590 -9.94148 -9.93494 -9.93083 -9.93082 -9.92811 -9.90957 -9.90461 -9.89601 -9.89543 -9.89498 -9.89263 -9.89249 -9.88767 -9.87487 -1.04367 -0.93419 -0.84163 -0.82594 -0.80711 -0.76548 -0.72649 -0.71996 -0.71018 -0.68252 -0.66353 -0.65384 -0.64365 -0.61867 -0.58831 -0.57336 -0.56179 -0.54087 -0.53203 -0.52317 -0.49855 -0.48211 -0.46959 -0.45784 -0.43977 -0.43580 -0.42685 -0.41243 -0.40774 -0.39995 -0.39898 -0.39284 -0.38507 -0.37941 -0.37910 -0.36608 -0.36296 -0.35511 -0.35368 -0.34604 -0.33827 -0.33392 -0.33271 -0.32737 -0.32327 -0.32123 -0.31496 -0.30685 -0.30109 -0.28762 -0.28625 -0.27832 -0.27367 -0.24526 -0.22767 -0.21481 -0.21458 -0.20453 -0.18975 -0.09125 -0.05022 -0.02874 -0.02563 -0.01746 -0.01513 -0.01038 0.06790 0.08041 0.08561 0.08695 0.09336 0.09901 0.10548 0.11003 0.11690 0.11978 0.12537 0.12912 0.13280 0.13930 0.14299 0.14518 0.14732 0.15044 0.15592 0.15827 0.16829 0.17007 0.17319 0.18017 0.18656 0.19498 0.19907 0.20021 0.20671 0.20941 0.21234 0.21982 0.22382 0.23062 0.23257 0.23691 0.24517 0.25179 0.25841 0.25921 0.26896 0.27320 0.27736 0.28204 0.28870 0.29245 0.29712 0.30162 0.31269 0.32058 0.32652 0.32884 0.33534 0.33701 0.34544 0.35181 0.35405 0.35827 0.36842 0.37033 0.37337 0.38022 0.38079 0.38627 0.39285 0.39737 0.40010 0.40397 0.41409 0.41521 0.41983 0.42236 0.42938 0.43515 0.44041 0.44366 0.45851 0.46210 0.46726 0.47109 0.47973 0.48958 0.49677 0.50464 0.51569 0.52835 0.53303 0.54174 0.56299 0.57413 0.57992 0.58878 0.59161 0.60564 0.60749 0.62240 0.63422 0.64345 0.64709 0.65376 0.66261 0.67898 0.69997 0.70934 0.74051 0.74823 0.76445 0.76625 0.79612 0.80808 0.82890 0.83813 0.87331 0.87893 0.88970 0.90279 0.91225 0.92062 0.92980 0.93448 0.95059 0.95989 0.97059 0.98371 0.99870 1.01236 1.04349 1.05081 1.05298 1.06334 1.06796 1.08225 1.09867 1.10496 1.11551 1.11872 1.13570 1.13852 1.15219 1.16192 1.17550 1.18362 1.20240 1.21454 1.22335 1.23285 1.26931 1.27181 1.32887 1.37775 1.41068 1.41779 1.42109 1.47829 1.52029 1.54578 1.75585 1.80868 22.27588 22.34764 22.47738 22.51021 22.53548 22.55238 22.57026 22.59538 22.60570 22.61718 22.64017 22.65223 22.66505 22.67086 22.69817 22.70027 22.70846 22.77364 22.79429 31.47229 31.54738 41.52392 41.59694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C 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 H H H H H H -0.202336 -0.268332 -0.461030 -0.151563 0.173949 0.507525 -0.752523 -0.748403 0.207739 -0.613340 0.187805 -0.402312 -0.383759 0.097484 0.071328 0.325198 -0.241602 -0.249429 -0.365379 -0.245189 -0.384184 -0.224936 -0.778306 0.397583 0.218471 0.276057 0.204155 0.219566 0.233013 0.236108 0.274028 0.263008 0.237584 0.237952 0.220169 0.220576 0.253426 0.224811 0.239277 0.232042 0.244860 0.223991 0.244918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.202336 -0.268332 -0.063447 -0.151563 0.173949 0.507525 -0.053840 -0.059716 0.207739 -0.076304 0.187805 -0.164728 -0.145807 0.097484 0.071328 0.325198 -0.021433 -0.028853 -0.111953 -0.020377 -0.144907 0.007106 -0.064537 0.00000 1.89701605e+00 3.36668844e-01 3.08340094e-01 3.05522849e+02 1.14187109e+01 1.96410518e+02 6.78816919e+00 1.80239409e+00 1.65484383e+02 -4.3811 -0.0001 0.0004 0.0006 2.4756 5.1704 6.5118 20.6680 30.6419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9246 20.5605 30.4754 53.5396 66.1887 78.2496 93.7439 116.1202 140.3521 143.4166 175.4845 195.3040 217.3210 240.7780 250.9019 254.8359 282.2508 292.8127 315.8379 325.1795 338.9562 343.4525 396.4996 402.4589 457.1966 485.8232 494.3742 497.9328 524.8709 543.7771 550.8209 584.9830 604.3064 617.2020 632.0036 635.2887 673.6276 701.9601 723.0055 738.0780 749.3673 758.1656 770.8938 792.5571 824.0670 848.0922 852.0627 895.9318 898.6154 906.2738 917.3132 932.7912 936.0437 940.1787 973.3582 978.1188 979.4613 990.0000 992.0971 1008.8906 1014.1686 1026.5558 1048.3890 1073.9818 1084.0519 1107.3550 1134.7894 1171.7351 1177.0772 1181.4538 1184.9388 1193.2998 1197.5617 1207.2127 1250.0744 1265.5017 1268.9346 1285.4465 1318.6623 1374.0105 1379.8080 1380.2302 1380.9087 1393.4015 1404.2314 1416.0275 1423.5704 1435.1270 1462.7149 1463.1384 1463.7769 1466.7497 1478.7537 1484.0285 1485.3438 1495.0991 1496.1759 1540.5436 1592.9885 1605.3997 1612.7962 1617.1875 1622.4497 2981.0179 2986.2714 2989.2774 2992.5266 3045.8083 3064.3402 3076.8770 3083.7348 3098.2007 3099.0066 3113.2341 3115.4903 3124.8541 3133.2239 3137.5319 3149.3415 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