Gaussian 09 GINC-KIMIK2030 CBGUSER 000092424 EM64L-G09RevD.01 20-Jun-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:18,20,19,21,8,10,9,11,5,22,23,12,14,13,15,6,7,16,17,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OON1N1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s12;s13;s14;s15;s1s3;s2s4;s5;s5;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5900.inp" -scrdir="/scratch/" chk=000092424.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092424 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 18 19 19 19 20 20 20 21 21 21 16 22 17 23 22 23 6 7 24 25 8 10 9 11 12 26 13 27 14 28 15 29 16 18 17 19 16 20 17 21 30 31 32 33 34 35 36 37 38 39 40 41 1.3638 1.3362 1.3638 1.3363 1.1608 1.1608 1.4914 1.5154 1.0991 1.0991 1.3947 1.3949 1.3829 1.3831 1.3949 1.0875 1.3949 1.0866 1.395 1.0874 1.3949 1.0867 1.3949 1.4933 1.395 1.4931 1.395 1.4935 1.3949 1.4934 1.0955 1.0946 1.0952 1.0952 1.0946 1.0955 1.0946 1.0952 1.0956 1.0946 1.0956 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 6 6 6 7 7 24 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 23 7 24 25 24 25 25 8 10 10 9 11 11 12 26 26 13 27 27 14 28 28 15 29 29 16 18 18 17 19 19 16 20 20 17 21 21 12 14 14 13 15 15 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 115.1686 115.1602 113.9343 109.9232 109.934 109.4142 109.4022 103.7398 119.9979 119.9982 120.0038 119.1407 119.137 121.7222 119.9973 119.9072 120.0954 119.1427 120.531 120.3263 120.0029 119.9007 120.0963 119.1433 120.5243 120.3323 120.0079 119.2175 120.7746 119.9976 119.2201 120.7823 119.9931 119.2103 120.7965 119.9944 119.2109 120.7946 120.0123 119.9929 119.9949 120.0013 119.999 119.9997 111.6298 110.3151 110.8831 107.8311 106.8038 109.2546 110.8839 110.3238 111.6216 109.2448 106.8092 107.8342 110.3144 110.8724 111.6275 109.2535 107.8434 106.8072 110.3117 111.6146 110.8828 107.8457 109.2541 106.8094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 1 2 1 2 22 23 22 23 3 4 3 4 2 1 2 1 -1 -1 -2 -2 180.5087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5097 179.8095 179.8127 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 22 22 23 23 7 7 24 24 25 25 6 6 24 24 25 25 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 18 18 8 8 8 16 16 16 9 9 19 19 9 9 9 17 17 17 10 10 20 20 10 10 10 16 16 16 11 11 21 21 11 11 11 17 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 21 12 14 13 15 8 10 8 10 8 10 9 11 9 11 9 11 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 18 16 18 17 19 17 19 16 20 16 20 17 21 17 21 1 14 1 14 30 31 32 30 31 32 2 15 2 15 33 34 35 33 34 35 1 12 1 12 36 37 38 36 37 38 2 13 2 13 39 40 41 39 40 41 -89.9925 90.0168 90.0069 -89.973 89.9971 -89.9362 -146.7939 33.2728 -33.2043 146.8624 -89.9978 90.0598 146.5169 -33.4256 33.4925 -146.4499 -179.9279 -0.0112 0.0054 179.9221 179.9305 0.0136 -0.0028 -179.9197 -179.9283 0.1096 0.0126 -179.9495 179.9348 -0.1178 -0.0061 179.9413 -0.0171 -179.9962 -179.9337 0.0873 -0.018 179.9935 179.9442 -0.0443 0.0119 179.9762 179.9287 -0.1071 0.005 179.984 -179.9426 0.0365 -179.9645 0.0262 0.0143 -179.995 13.7157 -106.1558 132.6723 -166.2632 73.8653 -47.3066 -179.9628 0.0171 0.0256 -179.9945 -132.6693 106.1649 -13.7109 47.3423 -73.8236 166.3006 179.9671 -0.0236 0.0034 -179.9873 106.1944 -132.6427 -13.6905 -73.8416 47.3212 166.2734 179.9694 -0.0105 -0.0093 -179.9892 -106.096 13.7816 132.7351 73.8828 -166.2395 -47.286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12974 LenP2D= 40800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00122 0.00137 0.00563 0.00854 0.00855 0.01023 0.01567 0.01629 0.01637 0.01644 0.01681 0.01737 0.01997 0.02145 0.02157 0.02160 0.02164 0.02171 0.02174 0.02203 0.02205 0.02243 0.02245 0.02303 0.02620 0.04685 0.04906 0.05652 0.06336 0.07102 0.07179 0.07200 0.07231 0.07249 0.07260 0.07261 0.07262 0.08436 0.09040 0.10346 0.12877 0.13614 0.15883 0.15925 0.15969 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16031 0.16110 0.16146 0.16486 0.18694 0.20782 0.22458 0.23403 0.23452 0.23486 0.23578 0.23987 0.24795 0.24977 0.24992 0.24996 0.25011 0.25017 0.25155 0.28052 0.31231 0.32505 0.33083 0.33092 0.33223 0.33591 0.33779 0.33932 0.34093 0.34174 0.34180 0.34187 0.34213 0.34218 0.34226 0.34230 0.34286 0.34287 0.34360 0.34564 0.35085 0.35117 0.35157 0.35217 0.36868 0.42500 0.42723 0.42885 0.43554 0.45770 0.46312 0.46464 0.46514 0.47136 0.47784 0.49936 0.50543 0.52198 0.55330 0.58076 1.19131 1.27257 RFO step: Lambda=-1.71679054D-07. 1 2 3 0.00215418 0.00000271 0.00000000 0.00000119 0.00000008 0.00000008 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 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 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 2.77374 2.50544 2.77393 2.50557 2.26789 2.26788 2.88855 2.88800 2.09354 2.09349 2.67316 2.67880 2.67895 2.67309 2.68043 2.07300 2.67232 2.07160 2.67240 2.07155 2.68057 2.07298 2.66629 2.86449 2.66935 2.86295 2.66926 2.86298 2.66613 2.86448 2.08296 2.09056 2.08827 2.08810 2.08874 2.08296 2.08870 2.08812 2.08296 2.09058 2.08295 2.08824 2.08451 2.08378 2.00347 1.90619 1.89519 1.89573 1.90678 1.85040 2.10375 2.10415 2.07490 2.10344 2.10442 2.07497 2.12886 2.08695 2.06734 2.12423 2.08588 2.07301 2.12420 2.08603 2.07289 2.12875 2.08703 2.06737 2.02689 2.12396 2.13231 2.03293 2.13146 2.11879 2.03307 2.13123 2.11887 2.02689 2.12416 2.13213 2.08553 2.01711 2.17827 2.01750 2.08497 2.17843 1.93076 1.95161 1.94495 1.88096 1.88810 1.86436 1.94307 1.94486 1.93274 1.86089 1.89163 1.88793 1.94486 1.94304 1.93266 1.86087 1.88805 1.89163 1.95133 1.93085 1.94495 1.88099 1.86444 1.88820 3.21797 3.21903 3.19421 3.19189 -1.12715 2.08349 2.07798 -1.13270 2.28664 -0.88532 -1.86314 1.24808 0.14723 -3.02473 -0.90421 2.26625 -3.04327 0.12719 1.22894 -1.88379 3.11219 -0.02054 0.00046 -3.13226 -3.11742 0.03609 -0.00570 -3.13538 -3.11910 0.03427 -0.00589 -3.13571 3.11374 -0.01884 0.00055 -3.13203 0.01225 -3.12355 -3.13812 0.00927 -0.00206 -3.13924 3.12785 -0.00934 -0.00231 -3.13927 3.12746 -0.00951 0.01218 -3.12393 -3.13832 0.00875 -3.08720 -0.02148 0.04856 3.11428 0.17028 -1.92638 2.27154 -2.96517 1.22135 -0.86390 3.08478 0.01647 -0.06119 -3.12950 -2.08386 2.12426 0.02194 1.06236 -1.01271 -3.11503 3.08508 0.01669 -0.06111 -3.12949 2.12607 -2.08208 0.02365 -1.01067 1.06437 -3.11308 -3.08703 -0.02134 0.04905 3.11474 -1.92566 0.17091 2.27236 1.22175 -2.96486 -0.86342 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00006 0.00002 0.00003 0.00003 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00005 0.00005 0.00000 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 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-0.00005 -0.00008 -0.00007 0.00112 0.00106 0.00108 0.00114 0.00108 0.00110 0.00004 0.00001 0.00008 0.00005 0.00022 0.00022 0.00024 0.00018 0.00019 0.00021 -0.00002 -0.00002 -0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00008 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00021 0.00034 -0.00028 0.00014 0.00005 -0.00001 0.00008 0.00005 0.00019 -0.00021 0.00002 -0.00008 0.00008 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00017 -0.00018 0.00000 -0.00023 0.00025 -0.00003 0.00007 0.00000 -0.00005 -0.00007 -0.00001 0.00005 0.00008 -0.00001 -0.00006 0.00000 0.00007 -0.00007 -0.00001 0.00008 -0.00005 0.00000 -0.00009 0.00006 0.00005 0.00006 -0.00005 -0.00007 0.00003 -0.00003 0.00043 -0.00026 -0.00025 0.00012 0.00040 0.00056 0.00146 0.00129 -0.00271 -0.00256 -0.00281 -0.00267 -0.00265 -0.00250 0.00000 0.00012 0.00002 0.00013 -0.00007 0.00004 0.00009 0.00035 -0.00005 0.00022 -0.00021 -0.00023 -0.00006 -0.00008 0.00003 0.00004 -0.00008 -0.00007 -0.00014 0.00011 -0.00003 0.00022 0.00016 0.00036 -0.00010 0.00010 0.00004 0.00010 0.00003 0.00009 0.00005 0.00008 0.00007 0.00011 0.00017 0.00044 -0.00008 0.00019 0.00001 -0.00018 -0.00019 -0.00038 -0.00135 -0.00131 -0.00134 -0.00114 -0.00110 -0.00113 -0.00005 0.00011 -0.00011 0.00005 -0.00097 -0.00101 -0.00087 -0.00091 -0.00095 -0.00080 -0.00009 0.00007 -0.00012 0.00004 -0.00088 -0.00083 -0.00073 -0.00084 -0.00079 -0.00069 -0.00002 -0.00021 -0.00030 -0.00049 -0.00141 -0.00142 -0.00145 -0.00112 -0.00113 -0.00116 -0.00003 -0.00003 -0.00006 -0.00006 0.00001 0.00002 -0.00004 0.00003 -0.00002 -0.00002 -0.00006 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00009 -0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00009 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00016 0.00028 -0.00023 0.00014 0.00003 -0.00005 0.00009 0.00004 0.00017 -0.00020 0.00004 -0.00006 0.00005 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00009 -0.00007 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00006 -0.00003 0.00027 -0.00030 0.00001 -0.00032 0.00032 -0.00001 0.00010 -0.00001 -0.00006 -0.00007 0.00000 0.00005 0.00009 -0.00002 -0.00006 -0.00005 0.00008 -0.00005 -0.00001 0.00009 -0.00004 -0.00005 -0.00006 0.00007 0.00004 0.00008 -0.00007 -0.00007 0.00003 -0.00002 0.00048 -0.00047 -0.00046 0.00037 0.00285 0.00302 0.00398 0.00379 -0.00227 -0.00207 -0.00239 -0.00219 -0.00225 -0.00205 0.00046 0.00049 0.00048 0.00051 0.00040 0.00043 0.00008 0.00038 -0.00011 0.00019 -0.00024 -0.00019 -0.00004 0.00000 -0.00003 0.00004 -0.00005 0.00002 -0.00010 0.00016 -0.00008 0.00018 0.00020 0.00036 -0.00009 0.00006 0.00005 0.00014 -0.00002 0.00007 0.00008 0.00014 0.00003 0.00009 0.00019 0.00044 -0.00007 0.00018 0.00004 -0.00017 -0.00012 -0.00032 -0.00113 -0.00109 -0.00111 -0.00096 -0.00093 -0.00094 -0.00011 0.00008 -0.00020 -0.00001 0.00008 0.00009 0.00020 0.00017 0.00018 0.00030 -0.00015 0.00003 -0.00020 -0.00003 0.00024 0.00023 0.00035 0.00030 0.00029 0.00041 0.00002 -0.00020 -0.00022 -0.00044 -0.00119 -0.00120 -0.00121 -0.00093 -0.00094 -0.00095 2.77371 2.50541 2.77387 2.50551 2.26790 2.26790 2.88851 2.88803 2.09351 2.09347 2.67310 2.67880 2.67893 2.67304 2.68043 2.07300 2.67227 2.07162 2.67235 2.07157 2.68054 2.07299 2.66637 2.86446 2.66935 2.86292 2.66927 2.86294 2.66623 2.86445 2.08294 2.09054 2.08828 2.08807 2.08874 2.08294 2.08870 2.08809 2.08294 2.09055 2.08293 2.08825 2.08466 2.08406 2.00324 1.90633 1.89522 1.89568 1.90687 1.85045 2.10392 2.10395 2.07493 2.10338 2.10447 2.07498 2.12884 2.08697 2.06734 2.12425 2.08586 2.07302 2.12422 2.08598 2.07292 2.12877 2.08701 2.06737 2.02688 2.12405 2.13224 2.03292 2.13144 2.11882 2.03303 2.13125 2.11889 2.02686 2.12422 2.13209 2.08580 2.01681 2.17829 2.01717 2.08529 2.17842 1.93087 1.95159 1.94489 1.88089 1.88810 1.86441 1.94315 1.94485 1.93268 1.86084 1.89171 1.88788 1.94485 1.94314 1.93262 1.86083 1.88799 1.89170 1.95137 1.93093 1.94489 1.88092 1.86447 1.88818 3.21846 3.21856 3.19375 3.19226 -1.12430 2.08652 2.08196 -1.12892 2.28437 -0.88739 -1.86554 1.24589 0.14498 -3.02678 -0.90375 2.26673 -3.04279 0.12770 1.22934 -1.88336 3.11227 -0.02016 0.00035 -3.13207 -3.11766 0.03590 -0.00574 -3.13537 -3.11912 0.03431 -0.00594 -3.13569 3.11364 -0.01868 0.00048 -3.13185 0.01245 -3.12319 -3.13821 0.00933 -0.00201 -3.13910 3.12783 -0.00926 -0.00223 -3.13914 3.12749 -0.00942 0.01238 -3.12349 -3.13839 0.00893 -3.08716 -0.02165 0.04845 3.11396 0.16915 -1.92748 2.27044 -2.96613 1.22042 -0.86484 3.08467 0.01655 -0.06139 -3.12951 -2.08378 2.12435 0.02214 1.06253 -1.01252 -3.11473 3.08493 0.01672 -0.06131 -3.12952 2.12631 -2.08185 0.02401 -1.01037 1.06466 -3.11267 -3.08701 -0.02155 0.04883 3.11429 -1.92685 0.16972 2.27115 1.22082 -2.96580 -0.86437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000017 0.007528 0.002155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.567241e-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 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 18 19 19 19 20 20 20 21 21 21 16 22 17 23 22 23 6 7 24 25 8 10 9 11 12 26 13 27 14 28 15 29 16 18 17 19 16 20 17 21 30 31 32 33 34 35 36 37 38 39 40 41 1.4678 1.3258 1.4679 1.3259 1.2001 1.2001 1.5286 1.5283 1.1079 1.1078 1.4146 1.4176 1.4176 1.4145 1.4184 1.097 1.4141 1.0962 1.4142 1.0962 1.4185 1.097 1.4109 1.5158 1.4126 1.515 1.4125 1.515 1.4109 1.5158 1.1023 1.1063 1.1051 1.105 1.1053 1.1023 1.1053 1.105 1.1023 1.1063 1.1022 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 17 6 6 6 7 7 24 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 5 5 5 5 5 5 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 23 7 24 25 24 25 25 8 10 10 9 11 11 12 26 26 13 27 27 14 28 28 15 29 29 16 18 18 17 19 19 16 20 20 17 21 21 12 14 14 13 15 15 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 119.4334 119.3917 114.7906 109.2168 108.5865 108.6173 109.2506 106.0202 120.536 120.5588 118.8829 120.5183 120.5746 118.8869 121.9748 119.5736 118.4497 121.7094 119.5123 118.7749 121.7076 119.5209 118.768 121.9685 119.5777 118.4518 116.1325 121.6941 122.1725 116.4782 122.1234 121.398 116.4864 122.1105 121.4025 116.1321 121.7053 122.1618 119.4918 115.5717 124.8059 115.5941 119.4599 124.8151 110.6246 111.8188 111.4377 107.7713 108.1804 106.8202 111.3296 111.4326 110.7376 106.621 108.3826 108.1704 111.4324 111.3282 110.7334 106.6203 108.1773 108.3825 111.803 110.6293 111.4377 107.773 106.8246 108.186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A69 A70 A71 1 2 1 22 23 22 3 4 3 2 1 2 -1 -1 -2 184.3762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 184.4368 183.0146 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 22 22 23 23 7 7 24 24 25 25 6 6 24 24 25 25 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 18 18 8 8 8 16 16 16 9 9 19 19 9 9 9 17 17 17 10 10 20 20 10 10 10 16 16 16 11 11 21 21 11 11 11 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 12 14 13 15 8 10 8 10 8 10 9 11 9 11 9 11 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 18 16 18 17 19 17 19 16 20 16 20 17 21 17 21 1 14 1 14 30 31 32 30 31 32 2 15 2 15 33 34 35 33 34 35 1 12 1 12 36 37 38 36 37 38 2 13 2 13 39 40 41 39 40 -64.5809 119.3754 119.0594 -64.8991 131.0148 -50.7252 -106.7503 71.5097 8.4356 -173.3044 -51.8077 129.8463 -174.3664 7.2876 70.4129 -107.9332 178.3151 -1.1767 0.0263 -179.4655 -178.615 2.0677 -0.3266 -179.6439 -178.7112 1.9634 -0.3375 -179.6629 178.4044 -1.0794 0.0317 -179.4521 0.7018 -178.9662 -179.8009 0.5311 -0.1178 -179.8651 179.2124 -0.5349 -0.1321 -179.867 179.1901 -0.5447 0.6979 -178.9878 -179.8127 0.5016 -176.8837 -1.2309 2.7825 178.4354 9.7563 -110.3737 130.1499 -169.8916 69.9784 -49.498 176.7448 0.9434 -3.5059 -179.3073 -119.3963 121.7112 1.2572 60.8687 -58.0238 -178.4778 176.762 0.9565 -3.5011 -179.3066 121.8151 -119.2944 1.3553 -57.9069 60.9837 -178.3666 -176.8737 -1.223 2.8105 178.4612 -110.3321 9.7927 130.1966 70.0011 -169.874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 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1.528554 0.000000 6.591333 4.255648 8.141294 6.045529 1.528263 2.575088 0.000000 3.756471 7.701671 5.308048 9.379150 2.556307 1.414577 3.737529 0.000000 6.608128 3.724006 7.762638 5.700715 2.558449 3.109382 1.417638 4.030071 0.000000 3.723794 6.592821 5.703270 7.735022 2.559156 1.417562 3.102150 2.438784 3.524498 0.000000 7.689052 3.756321 9.380950 5.308667 2.556508 3.730851 1.414538 4.994980 2.438866 4.012049 0.000000 2.486815 8.683828 4.007452 10.194683 3.873655 2.477497 4.939206 1.418423 5.066604 2.850664 6.187096 0.000000 7.695808 2.437524 8.688505 4.527174 3.869550 4.462770 2.473230 5.414991 1.414129 4.650008 2.844489 6.369280 0.000000 2.437098 7.683210 4.529866 8.657195 3.870130 2.473181 4.458247 2.844330 4.655794 1.414173 5.397417 2.502220 5.707445 0.000000 8.671713 2.486433 10.201637 4.008853 3.873723 4.933527 2.477451 6.190549 2.850654 5.046663 1.418496 7.320474 2.502292 6.349722 0.000000 1.467798 8.613075 3.526230 9.811285 4.318155 2.789794 5.161188 2.401170 5.261577 2.403503 6.287068 1.410938 6.431899 1.412513 7.322423 0.000000 8.612181 1.467902 9.831268 3.525704 4.317760 5.160067 2.789665 6.297782 2.403396 5.246923 2.401157 7.332194 1.412557 6.420138 1.410857 7.320229 0.000000 2.941326 9.963929 3.731229 11.586039 5.116954 3.870775 6.243773 2.562984 6.285483 4.366333 7.536712 1.515825 7.581799 3.887552 8.678517 2.562438 8.633643 0.000000 8.140754 2.837262 8.711492 4.770745 5.120827 5.470654 3.871160 6.208709 2.563871 5.600260 4.359303 6.981618 1.515006 6.423591 3.879900 7.020151 2.553504 8.055376 0.000000 2.836767 8.116014 4.775166 8.664320 5.121429 3.871019 5.462439 4.359165 5.600714 2.563765 6.184986 3.879938 6.415678 1.515023 6.952407 2.553539 6.998374 5.110324 7.038583 0.000000 9.942520 2.940355 11.585779 3.735078 5.117423 6.235168 3.870834 7.536248 4.366318 6.260902 2.563180 8.672625 3.887501 7.554787 1.515817 8.616356 2.562230 10.056428 5.110051 8.016339 0.000000 1.325824 10.292373 1.200116 11.387152 6.589198 5.080738 7.295094 4.420184 7.079101 4.667493 8.486852 3.089074 8.087804 3.442053 9.381480 2.413473 9.142507 3.101934 8.301662 3.763147 10.725408 0.000000 10.277752 1.325890 11.397358 1.200113 6.587956 7.288305 5.079992 8.490737 4.665706 7.056173 4.420775 9.382167 3.440014 8.064004 3.090264 9.130989 2.413109 10.734179 3.759770 8.263751 3.104697 10.767390 0.000000 6.208014 6.237216 8.176195 7.784327 1.107852 2.162999 2.154981 3.183648 3.451837 2.933770 2.610835 4.426133 4.627111 4.241451 4.028128 4.786915 4.789025 5.662921 5.993778 5.380789 5.022856 7.163407 6.935193 0.000000 6.237142 6.209082 7.780510 8.176746 1.107829 2.154819 2.163162 2.611127 2.925549 3.451243 3.192087 4.028141 4.236172 4.626514 4.432915 4.788770 4.787787 5.022916 5.371939 5.992931 5.673575 6.932705 7.164206 1.769756 0.000000 4.646250 7.987014 5.956300 9.866998 2.756645 2.176264 4.002973 1.096984 4.300651 3.434024 5.259622 2.167441 5.694677 3.941301 6.472309 3.397720 6.589144 2.756678 6.471599 5.456116 7.811426 5.180944 8.898527 3.378479 2.348379 0.000000 5.983681 4.600442 6.904870 6.567956 2.757935 2.885652 2.177743 3.471689 1.096246 3.419201 3.432503 4.384584 2.166561 4.333677 3.946886 4.689087 3.400712 5.479883 2.766271 5.394497 5.462563 6.309174 5.549609 3.816520 2.935705 3.716556 0.000000 4.599999 5.953497 6.571164 6.865826 2.759062 2.177747 2.871245 3.432477 3.407818 1.096219 3.445291 3.946869 4.313956 2.166503 4.352799 3.400710 4.660446 5.462552 5.379187 2.765926 5.444613 5.551777 6.273146 2.951242 3.815899 4.340170 3.616273 0.000000 7.965604 4.645980 9.858868 5.957886 2.757291 3.992496 2.176267 5.252752 3.434120 4.279806 1.096975 6.460428 3.941451 5.671657 2.167522 6.570652 3.397702 7.802055 5.456244 6.443240 2.757009 8.885179 5.182178 2.347548 3.392071 5.489969 4.340186 3.691425 0.000000 4.014066 10.111374 4.740531 11.901156 5.067177 4.071364 6.282957 2.661870 6.388573 4.868577 7.572628 2.165586 7.724315 4.661603 8.758047 3.459385 8.760381 1.102255 8.243334 5.999313 10.125294 4.192307 10.979146 5.590180 4.746322 2.400111 5.596017 5.944651 7.795462 0.000000 3.088616 10.116157 3.070436 11.745487 5.743640 4.487648 6.694758 3.242705 6.504755 4.893654 8.046918 2.183598 7.702852 4.305429 9.079963 2.968904 8.866483 1.106275 7.969055 5.406464 10.513978 2.769785 10.894168 6.424747 5.635131 3.429223 5.583326 5.969934 8.436627 1.784145 0.000000 2.779270 10.849376 3.690534 12.355430 5.853420 4.555129 7.052832 3.349236 7.202495 4.869409 8.277618 2.177922 8.507278 4.191991 9.463295 2.832468 9.500187 1.105065 9.028402 5.231510 10.789551 3.023152 11.555248 6.252501 5.836578 3.617000 6.455022 5.945157 8.448244 1.787800 1.775534 0.000000 9.147030 2.802340 9.643847 4.913136 5.789040 6.311013 4.513701 6.997803 3.290411 6.576488 4.865073 7.849178 2.175780 7.457775 4.230622 8.000966 2.888323 8.850340 1.104976 8.125853 5.305732 9.275811 3.857427 6.636758 5.894507 7.126879 3.530014 6.358812 5.940011 8.940465 8.749406 9.862285 0.000000 8.350885 2.816592 8.871556 4.195380 5.814150 6.034299 4.523632 6.847924 3.304807 5.914223 4.867073 7.494566 2.177325 6.620573 4.224927 7.335841 2.871662 8.622010 1.105313 7.003285 5.301722 8.490127 3.374258 6.628265 6.213136 7.242943 3.548272 5.575336 5.943971 8.925719 8.497174 9.541971 1.772397 0.000000 7.525292 3.927239 7.872259 5.802139 5.077376 5.198346 4.077918 5.716916 2.662598 5.395519 4.872023 6.368011 2.166289 6.064942 4.667336 6.472586 3.460827 7.316971 1.102255 6.762985 6.012669 7.554667 4.829605 6.065894 5.234898 5.956929 2.403624 5.382226 5.950098 7.516657 7.124404 8.315570 1.790009 1.787888 0.000000 2.814533 8.335506 4.200153 8.832756 5.815740 4.523952 6.030949 4.866937 5.920012 3.305289 6.831340 4.224481 6.620020 2.177323 7.473939 2.870965 7.322572 5.301321 7.011113 1.105294 8.592330 3.377398 8.461058 6.222757 6.625712 5.943826 5.594611 3.548850 7.221546 6.272316 5.373166 5.449502 8.110122 6.881909 6.642189 0.000000 2.803437 9.116879 4.918225 9.588123 5.788582 4.513167 6.300109 4.865022 6.575883 3.289741 6.968361 4.231250 7.447840 2.175784 7.813422 2.889119 7.974598 5.306884 8.125250 1.104984 8.801942 3.861714 9.230923 5.900292 6.637782 5.940002 6.374961 3.528748 7.090986 6.222431 5.689018 5.197231 9.207154 8.101039 7.847119 1.772381 0.000000 3.926741 7.487869 5.806496 7.813788 5.077926 4.077567 5.185746 4.871708 5.387823 2.662322 5.688278 4.667227 6.046111 2.166251 6.330441 3.460776 6.440013 6.012774 6.749852 1.102255 7.269698 4.832785 7.504785 5.247847 6.064643 5.949775 5.388772 2.403087 5.926395 6.823971 6.345481 6.204895 7.832856 6.621716 6.642939 1.787951 1.790016 0.000000 10.085897 3.087910 11.737252 3.074557 5.743151 6.682418 4.487181 8.041016 4.893188 6.475620 3.242450 9.067176 4.305063 7.669032 2.183403 8.841756 2.968606 10.506286 5.405937 7.921737 1.106287 10.877138 2.772566 5.637505 6.433023 8.440613 5.969514 5.544490 3.429142 10.678758 10.939323 11.194014 5.687498 5.373275 6.345308 8.459494 8.691313 7.068950 0.000000 10.085541 4.013078 11.894827 4.744672 5.068283 6.273028 4.071706 7.568924 4.868814 6.363431 2.662264 8.747849 4.661719 7.695302 2.165634 8.739378 3.459241 10.119777 5.999204 8.203153 1.102248 10.965017 4.195096 4.745674 5.604539 7.801448 5.944899 5.562669 2.400710 10.135281 10.680613 10.793308 6.221538 6.272765 6.824045 8.894584 8.889775 7.470401 1.784169 0.000000 10.834536 2.777635 12.363629 3.695078 5.854363 7.047492 4.555363 8.282949 4.869414 7.180654 3.349618 9.464325 4.191811 8.484303 2.177902 9.488805 2.832056 10.798303 5.230959 8.992381 1.105047 11.554018 3.026258 5.834565 6.263889 8.464257 5.945178 6.420853 3.617572 10.808081 11.211233 11.587752 5.195723 5.449813 6.204315 9.515478 9.817334 8.269651 1.775581 1.787843 0.000000 0.5190853 0.1057251 0.1014643 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= 248 248 249 250 250 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12674 LenP2D= 39723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -992.846254568878 -992.695616381250 0.150638187628 -993.170704241162 -0.475087859911 -993.208949877141 -0.038245635980 -993.335273099661 -0.126323222520 -993.343330419137 -0.008057319475 -993.343955481154 -0.000625062017 -993.344046612335 -0.000091131181 -993.344049779621 -0.000003167286 -993.344152979406 -0.000103199784 -993.344153376196 -0.000000396790 -993.344153319531 0.000000056665 -993.344153927001 -0.000000607470 -993.344153949954 -0.000000022953 -993.344153953169 -0.000000003215 -993.344153953417 -0.000000000247 -993.344153953426 -0.000000000009 -993.344153953 17 9.901410700695e+02 -5.832220835315e+03 2.088526731323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25322015e-02 2.66508474e+00 -3.97376471e-04 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 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 -0.049504375 -0.039353741 -0.000092654 0.049416519 -0.039287655 0.000134169 0.007542688 -0.080930603 0.000189384 -0.007580925 -0.081027107 -0.000158899 0.008946686 0.018061289 -0.000005586 0.007590392 0.005387865 -0.000068113 -0.031273470 0.021022785 -0.000190490 0.000228894 0.000898789 -0.002364437 0.006182304 -0.003209918 0.003260373 0.000196433 0.000872786 0.002483718 0.006059373 -0.003142141 -0.003139924 -0.004445498 -0.000831117 0.020241409 0.005379060 -0.001560236 0.021689850 -0.004330869 -0.000776259 -0.020243538 0.005446118 -0.001584324 -0.021890213 0.053730049 0.035861604 -0.000122464 -0.053739441 0.035895619 0.000009092 -0.004889513 0.000748076 0.006420849 0.005111019 0.000662824 0.006416955 -0.004861139 0.000800703 -0.006309596 0.004956349 0.000802023 -0.006284689 -0.012253364 0.080987525 -0.000061792 0.012285593 0.081115003 0.000036919 0.000117393 0.000453157 -0.006312272 0.000086286 0.000452221 0.006308114 0.000691541 0.001413023 0.005128187 -0.000943537 0.001484413 0.005151904 0.000727384 0.001427224 -0.005196506 -0.000909127 0.001475429 -0.005109682 0.003571966 0.001622607 0.002960056 -0.002547583 -0.007836431 0.003605325 -0.006863606 -0.003268007 0.000835696 0.006833290 -0.003294470 0.000877505 0.002550254 -0.007822533 0.003609044 -0.003580139 0.001613980 0.002980849 -0.002533856 -0.007868502 -0.003615099 -0.006859270 -0.003263835 -0.000847485 0.003564430 0.001588184 -0.002926683 0.002537259 -0.007859298 -0.003628670 -0.003538864 0.001558614 -0.002900832 0.006903297 -0.003289566 -0.000869777 0.081115003 0.019761163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.380190243547 -993.381380784808 -0.001190541262 -993.381386688849 -0.000005904040 -993.381376527733 0.000010161115 -993.381393113892 -0.000016586158 -993.381591289345 -0.000198175453 -993.381591881270 -0.000000591926 -993.381591581990 0.000000299281 -993.381591929731 -0.000000347741 -993.381591952348 -0.000000022617 -993.381591953850 -0.000000001502 -993.381591953928 -0.000000000078 -993.381591953933 -0.000000000005 -993.381591954 13 9.883848826851e+02 -5.738011874943e+03 2.042420256707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.863702 -18.863669 -14.021677 -14.021623 -10.001735 -10.001699 -9.990564 -9.990504 -9.946188 -9.946115 -9.944084 -9.943974 -9.937563 -9.937506 -9.926934 -9.925384 -9.925287 -9.922845 -9.922720 -9.911201 -9.911144 -9.908498 -9.908396 -1.044732 -1.044709 -0.840918 -0.840825 -0.816052 -0.809298 -0.752192 -0.736863 -0.736776 -0.714087 -0.660882 -0.660076 -0.656112 -0.637340 -0.637056 -0.598978 -0.571666 -0.553553 -0.552941 -0.525134 -0.512848 -0.473007 -0.466271 -0.447896 -0.447808 -0.430796 -0.416998 -0.402881 -0.401445 -0.399086 -0.392080 -0.388855 -0.388262 -0.386264 -0.383536 -0.382756 -0.382046 -0.376615 -0.374802 -0.368733 -0.352059 -0.346295 -0.341371 -0.334011 -0.328259 -0.321034 -0.320987 -0.317038 -0.314634 -0.312422 -0.287820 -0.287260 -0.267333 -0.265340 -0.241648 -0.237529 -0.237044 -0.227890 -0.062988 -0.061952 -0.058858 -0.050883 -0.018848 -0.018771 -0.008188 -0.007779 0.011277 0.011332 0.060610 0.065436 0.077073 0.077577 0.086770 0.087147 0.091965 0.094628 0.103690 0.116347 0.122814 0.127007 0.129598 0.132127 0.136553 0.138111 0.145750 0.148265 0.149870 0.153832 0.155494 0.156533 0.163812 0.167888 0.170082 0.172814 0.177139 0.189261 0.214524 0.215476 0.216934 0.220893 0.227439 0.232707 0.234910 0.239901 0.242663 0.248986 0.251650 0.262723 0.264832 0.269252 0.281860 0.282617 0.292609 0.292678 0.301449 0.307437 0.307791 0.310061 0.321323 0.324925 0.328507 0.343447 0.346542 0.359494 0.365381 0.367022 0.371220 0.371900 0.372367 0.384175 0.386617 0.390681 0.396113 0.396843 0.409151 0.419164 0.422928 0.427952 0.428402 0.436631 0.445119 0.445371 0.459248 0.459847 0.466380 0.474465 0.475405 0.494004 0.497362 0.518309 0.535298 0.542545 0.550842 0.559726 0.573121 0.582326 0.584001 0.594621 0.597228 0.620122 0.623714 0.630552 0.639943 0.648194 0.666615 0.671837 0.709197 0.714999 0.734864 0.737274 0.770696 0.784448 0.787338 0.819360 0.837133 0.841823 0.845762 0.850184 0.872818 0.874326 0.877690 0.890747 0.929103 0.937995 0.938962 0.956951 0.984059 0.987135 0.998638 1.017689 1.044798 1.045444 1.050688 1.063068 1.074539 1.076135 1.088460 1.089690 1.105237 1.105807 1.109007 1.109780 1.131845 1.146738 1.164835 1.174671 1.176658 1.250516 1.261844 1.285932 1.290269 1.314796 1.322173 1.333679 1.353224 1.379011 1.418001 1.424606 1.668621 1.675250 22.263910 22.329546 22.415241 22.416443 22.523144 22.545892 22.573098 22.575568 22.617563 22.619022 22.623455 22.624676 22.648961 22.654077 22.676073 22.710433 22.714350 22.782309 22.795148 31.473457 31.473555 41.463030 41.464032 29.116269 29.116265 22.048777 22.048777 15.951561 15.951558 15.955030 15.955038 15.954754 15.954790 15.954622 15.954640 15.955292 15.955304 15.955499 15.953752 15.953752 15.953419 15.953413 15.955618 15.955618 15.955834 15.955835 2.652414 2.652555 2.236131 2.242168 1.549286 1.582006 1.571831 1.516036 1.515817 1.710479 1.707457 1.556056 1.429636 1.494737 1.504711 1.819632 1.909937 1.462089 1.465541 1.615859 1.436799 1.264886 1.322988 1.579425 1.618264 1.425330 1.366013 1.417008 1.376072 1.455992 1.408229 1.341495 1.274924 1.185035 1.055554 1.002571 1.281600 1.148000 1.172535 1.296885 1.201499 1.194302 1.287536 1.405480 1.336741 1.434152 1.533842 1.431122 1.964866 1.707232 1.719794 1.735866 1.862586 1.916938 1.266772 1.224275 1.426791 1.453249 1.546168 1.401277 1.525259 1.511242 2.173223 2.197421 2.207824 2.218668 2.112071 2.113132 1.610407 1.631870 1.198590 1.241656 1.065538 1.078687 1.299139 1.564780 1.457011 1.150652 1.144221 1.604416 1.573462 1.139036 1.761711 1.498316 1.215132 1.138556 1.219192 1.109238 1.124515 0.968913 0.955416 1.139515 1.293866 1.274813 1.404580 1.477215 1.323282 1.168249 1.126309 1.026402 1.092739 1.374902 1.371244 1.287859 1.311814 1.223143 1.340888 1.547888 1.727854 1.710646 1.702359 1.404913 1.499174 1.533872 1.614775 1.733748 1.441738 1.678395 1.769432 1.483575 2.143442 1.829598 2.383605 2.209195 1.660296 1.884517 1.973963 1.736066 1.978905 1.547230 1.563945 2.219450 2.155931 1.931914 1.746966 1.585317 2.314856 1.873708 1.771235 1.886799 2.066983 2.061868 1.931644 2.038931 1.672023 1.620643 1.552105 1.674267 1.954502 1.910536 1.933479 2.192957 2.457106 2.385242 2.880041 2.053439 2.351252 2.864575 2.345278 2.887757 2.114608 2.698944 2.115920 2.199505 2.142743 2.072090 2.693882 2.480588 2.607775 2.557085 2.351030 2.476671 2.400959 2.419496 2.628749 2.972530 3.061920 2.696382 3.632383 3.833635 2.964744 3.077451 3.034560 2.962017 2.948585 2.879537 2.914214 3.022260 3.020545 2.996439 2.869738 2.790706 2.703236 2.822344 2.570380 2.627132 2.706496 2.676756 2.878683 2.885386 2.895758 2.881944 2.794657 2.906266 2.890621 2.795170 2.793431 2.658898 2.628534 2.979492 3.146737 3.441317 3.355613 2.975390 2.850403 2.795216 2.952681 2.936595 5.296624 5.261483 57.409945 57.407175 57.407643 57.407616 57.417243 57.411829 57.415888 57.416339 57.393589 57.395571 57.393101 57.393944 57.405867 57.393392 57.381861 57.396831 57.395614 57.384295 57.388217 80.060663 80.060658 105.844341 105.844224 9.883848826851D+02 PT15212S 2017-06-20T01:36:56.000+02:00 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 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 -0.202048 -0.202212 -0.017127 -0.016836 -0.790618 0.589912 0.585487 -0.609348 -0.609094 -0.609238 -0.609031 0.363476 0.359563 0.363392 0.359382 0.043674 0.044076 -0.822579 -0.822463 -0.822433 -0.822362 -0.051040 -0.051070 0.224311 0.224305 0.245316 0.248947 0.245343 0.248893 0.231683 0.251357 0.244694 0.244786 0.251483 0.231716 0.251286 0.244692 0.231697 0.251589 0.231642 0.244797 0.00000 -10.00170 -9.99056 -9.99050 -9.94619 -9.94611 -9.94408 -9.94397 -9.93756 -9.93751 -9.92693 -9.92538 -9.92529 -9.92284 -9.92272 -9.91120 -9.91114 -9.90850 -9.90840 -1.04473 -1.04471 -0.84092 -0.84083 -0.81605 -0.80930 -0.75219 -0.73686 -0.73678 -0.71409 -0.66088 -0.66008 -0.65611 -0.63734 -0.63706 -0.59898 -0.57167 -0.55355 -0.55294 -0.52513 -0.51285 -0.47301 -0.46627 -0.44790 -0.44781 -0.43080 -0.41700 -0.40288 -0.40144 -0.39909 -0.39208 -0.38886 -0.38826 -0.38626 -0.38354 -0.38276 -0.38205 -0.37662 -0.37480 -0.36873 -0.35206 -0.34629 -0.34137 -0.33401 -0.32826 -0.32103 -0.32099 -0.31704 -0.31463 -0.31242 -0.28782 -0.28726 -0.26733 -0.26534 -0.24165 -0.23753 -0.23704 -0.22789 -0.06299 -0.06195 -0.05886 -0.05088 -0.01885 -0.01877 -0.00819 -0.00778 0.01128 0.01133 0.06061 0.06544 0.07707 0.07758 0.08677 0.08715 0.09197 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0.50584 0.24516 0.51093 0.26073 0.50495 0.23365 0.51076 0.25590 0.50589 0.24738 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 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 -0.231584 -0.231643 -0.065551 -0.065522 -0.742588 0.566969 0.566393 -0.666253 -0.569944 -0.570427 -0.665438 0.367531 0.360853 0.361221 0.367006 0.055094 0.055314 -0.813429 -0.792758 -0.792662 -0.813339 -0.038666 -0.038588 0.233498 0.233137 0.247397 0.255380 0.255566 0.247564 0.233361 0.261490 0.246663 0.249058 0.243892 0.228343 0.243850 0.249003 0.228345 0.261400 0.233338 0.246729 0.00000 1.57511949e-02 2.24234806e+00 9.91529985e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0400 5.6995 0.0252 5.6997 -176.1894 -139.6063 -136.8356 -0.0236 19.5834 -0.1082 -25.3123 11.2708 14.0415 -0.0236 19.5834 -0.1082 4.1083 11.3300 0.8077 -0.6287 165.8294 -0.4161 0.0870 35.3520 0.9032 -111.3782 -12705.3978 -1783.1202 -1721.2508 2.2446 1818.9013 12.9672 -7.1366 1210.5353 -6.9784 -2523.1694 -2428.5648 -626.8885 -2.6706 529.1703 5.5072 0 -993.381592 8.238E-9 2.546E-5 -18.8190703,8.3795765,10.4394938,-0.0175166,14.5597533,-0.0804743 C01 [X(C19H18N2O2)] 0.0157512 2.2423481 0.0099153 @ 0.000007317 -0.000002472 -0.000019848 -0.000054373 -0.000046266 0.000018933 -0.000025613 0.000016790 0.000017710 -0.000002160 -0.000026323 -0.000001631 -0.000002707 0.000002411 -0.000003642 -0.000012802 -0.000018870 -0.000010570 0.000000018 -0.000032491 0.000036998 -0.000013644 -0.000035566 -0.000005565 -0.000010553 0.000022895 -0.000023441 0.000008666 0.000040136 0.000014722 0.000037953 -0.000024125 0.000012871 0.000043835 0.000087733 0.000063612 0.000031946 -0.000014767 0.000021850 -0.000034494 -0.000027987 -0.000015549 -0.000050203 0.000085891 -0.000071246 -0.000016862 -0.000040852 -0.000020804 0.000032989 -0.000047981 0.000025454 -0.000008268 -0.000014359 -0.000029976 0.000000677 0.000029398 0.000025854 -0.000003846 0.000031715 -0.000021188 0.000001729 -0.000015979 0.000028405 0.000030333 -0.000005589 -0.000047489 0.000031595 0.000087049 0.000024387 0.000019335 -0.000020305 -0.000004019 -0.000013012 0.000001018 -0.000011203 -0.000001435 0.000010053 -0.000006671 -0.000006913 -0.000000109 0.000004080 0.000007373 0.000004462 -0.000003823 -0.000000478 0.000009147 0.000002696 -0.000007843 -0.000013671 0.000009714 -0.000003975 0.000001477 -0.000013739 0.000006618 0.000004280 -0.000024608 -0.000010996 -0.000015113 -0.000013102 -0.000012443 -0.000000968 0.000008346 -0.000004836 -0.000002489 -0.000002888 0.000011929 -0.000002006 -0.000007555 0.000010695 -0.000015192 0.000010871 0.000004116 -0.000004092 0.000002919 0.000008411 0.000003013 0.000015205 0.000007388 -0.000012487 -0.000010225 -0.000005465 0.000002589 0.000024154 288.2154999999998 AuxInfo=1/0/N:18,20,19,21,8,10,9,11,5,22,23,12,14,13,15,6,7,16,17,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OON1N1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s12;s13;s14;s15;s1s3;s2s4;s5;s5;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000092424 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:18,20,19,21,8,10,9,11,5,22,23,12,14,13,15,6,7,16,17,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OON1N1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s12;s13;s14;s15;s1s3;s2s4;s5;s5;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7468.inp" -scrdir="/scratch/" chk=000092424-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 000092424 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000049 0.064057 0.027034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.461430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.8251493360 266 624 266 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 288.2154999999998 AuxInfo=1/0/N:18,20,19,21,8,10,9,11,5,22,23,12,14,13,15,6,7,16,17,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OON1N1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s12;s13;s14;s15;s1s3;s2s4;s5;s5;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.840705 0.000000 2.523394 10.903973 0.000000 10.879027 2.523461 12.019857 0.000000 5.783342 5.783083 7.515555 7.513653 0.000000 4.255661 6.590654 6.046728 8.130672 1.528555 0.000000 6.591333 4.255647 8.141294 6.045528 1.528264 2.575089 0.000000 3.756471 7.701670 5.308048 9.379150 2.556307 1.414577 3.737529 0.000000 6.608128 3.724006 7.762637 5.700715 2.558450 3.109383 1.417638 4.030071 0.000000 3.723793 6.592821 5.703269 7.735022 2.559157 1.417562 3.102150 2.438784 3.524499 0.000000 7.689052 3.756321 9.380950 5.308668 2.556507 3.730851 1.414538 4.994980 2.438867 4.012050 0.000000 2.486815 8.683827 4.007452 10.194683 3.873655 2.477496 4.939206 1.418423 5.066604 2.850663 6.187095 0.000000 7.695808 2.437524 8.688505 4.527175 3.869551 4.462770 2.473230 5.414991 1.414129 4.650009 2.844489 6.369280 0.000000 2.437098 7.683210 4.529866 8.657195 3.870130 2.473181 4.458247 2.844331 4.655794 1.414172 5.397417 2.502220 5.707446 0.000000 8.671712 2.486433 10.201637 4.008852 3.873724 4.933528 2.477451 6.190550 2.850654 5.046664 1.418497 7.320474 2.502292 6.349722 0.000000 1.467798 8.613074 3.526230 9.811285 4.318155 2.789793 5.161188 2.401170 5.261577 2.403502 6.287068 1.410938 6.431899 1.412514 7.322423 0.000000 8.612181 1.467902 9.831267 3.525704 4.317761 5.160068 2.789665 6.297782 2.403396 5.246924 2.401158 7.332194 1.412557 6.420138 1.410857 7.320229 0.000000 2.941327 9.963929 3.731229 11.586039 5.116954 3.870775 6.243773 2.562984 6.285483 4.366333 7.536712 1.515825 7.581799 3.887553 8.678518 2.562439 8.633643 0.000000 8.140754 2.837262 8.711492 4.770745 5.120827 5.470654 3.871159 6.208709 2.563871 5.600260 4.359303 6.981618 1.515005 6.423591 3.879900 7.020151 2.553504 8.055376 0.000000 2.836766 8.116015 4.775166 8.664321 5.121430 3.871019 5.462439 4.359164 5.600714 2.563764 6.184986 3.879937 6.415678 1.515022 6.952407 2.553538 6.998374 5.110324 7.038583 0.000000 9.942520 2.940355 11.585778 3.735079 5.117423 6.235168 3.870834 7.536247 4.366317 6.260902 2.563180 8.672624 3.887501 7.554786 1.515817 8.616356 2.562230 10.056428 5.110050 8.016339 0.000000 1.325824 10.292373 1.200116 11.387152 6.589198 5.080737 7.295094 4.420184 7.079100 4.667493 8.486852 3.089073 8.087804 3.442053 9.381480 2.413473 9.142507 3.101934 8.301662 3.763147 10.725408 0.000000 10.277752 1.325890 11.397358 1.200112 6.587957 7.288305 5.079992 8.490737 4.665707 7.056174 4.420775 9.382167 3.440015 8.064004 3.090263 9.130989 2.413109 10.734180 3.759770 8.263752 3.104697 10.767390 0.000000 6.208013 6.237217 8.176195 7.784328 1.107851 2.162999 2.154981 3.183647 3.451837 2.933770 2.610835 4.426132 4.627111 4.241451 4.028129 4.786914 4.789025 5.662920 5.993778 5.380789 5.022856 7.163406 6.935194 0.000000 6.237142 6.209082 7.780510 8.176746 1.107829 2.154820 2.163163 2.611127 2.925549 3.451243 3.192087 4.028141 4.236173 4.626514 4.432915 4.788771 4.787787 5.022917 5.371939 5.992932 5.673574 6.932705 7.164206 1.769755 0.000000 4.646250 7.987014 5.956300 9.866998 2.756645 2.176265 4.002973 1.096984 4.300651 3.434024 5.259621 2.167442 5.694677 3.941302 6.472310 3.397720 6.589144 2.756678 6.471599 5.456116 7.811426 5.180944 8.898528 3.378478 2.348379 0.000000 5.983680 4.600442 6.904869 6.567956 2.757935 2.885652 2.177743 3.471689 1.096246 3.419201 3.432503 4.384584 2.166562 4.333677 3.946887 4.689086 3.400712 5.479883 2.766271 5.394497 5.462563 6.309174 5.549610 3.816519 2.935705 3.716556 0.000000 4.599999 5.953497 6.571164 6.865825 2.759062 2.177747 2.871245 3.432477 3.407818 1.096220 3.445291 3.946869 4.313956 2.166503 4.352799 3.400710 4.660446 5.462552 5.379187 2.765927 5.444613 5.551777 6.273146 2.951243 3.815900 4.340171 3.616274 0.000000 7.965603 4.645980 9.858868 5.957887 2.757290 3.992496 2.176266 5.252751 3.434120 4.279806 1.096975 6.460427 3.941451 5.671657 2.167523 6.570651 3.397702 7.802054 5.456244 6.443240 2.757009 8.885178 5.182178 2.347548 3.392070 5.489969 4.340186 3.691425 0.000000 4.014067 10.111374 4.740532 11.901157 5.067177 4.071364 6.282957 2.661870 6.388573 4.868577 7.572628 2.165587 7.724316 4.661604 8.758048 3.459386 8.760381 1.102255 8.243334 5.999313 10.125294 4.192307 10.979147 5.590179 4.746322 2.400111 5.596017 5.944652 7.795461 0.000000 3.088617 10.116157 3.070437 11.745487 5.743640 4.487648 6.694758 3.242705 6.504754 4.893654 8.046917 2.183598 7.702852 4.305430 9.079963 2.968905 8.866483 1.106274 7.969055 5.406464 10.513977 2.769785 10.894168 6.424746 5.635131 3.429223 5.583325 5.969934 8.436626 1.784145 0.000000 2.779270 10.849376 3.690534 12.355431 5.853420 4.555129 7.052833 3.349237 7.202495 4.869409 8.277618 2.177922 8.507278 4.191991 9.463296 2.832468 9.500187 1.105065 9.028402 5.231510 10.789551 3.023152 11.555249 6.252501 5.836579 3.617000 6.455021 5.945158 8.448244 1.787800 1.775534 0.000000 9.147029 2.802340 9.643846 4.913136 5.789040 6.311013 4.513701 6.997803 3.290410 6.576488 4.865073 7.849177 2.175780 7.457775 4.230622 8.000966 2.888323 8.850339 1.104975 8.125853 5.305732 9.275810 3.857428 6.636758 5.894507 7.126879 3.530014 6.358812 5.940011 8.940465 8.749406 9.862284 0.000000 8.350884 2.816592 8.871556 4.195380 5.814151 6.034300 4.523632 6.847925 3.304808 5.914224 4.867074 7.494566 2.177325 6.620573 4.224928 7.335841 2.871663 8.622010 1.105313 7.003286 5.301723 8.490127 3.374259 6.628265 6.213137 7.242944 3.548273 5.575336 5.943971 8.925720 8.497174 9.541972 1.772397 0.000000 7.525292 3.927239 7.872258 5.802140 5.077376 5.198346 4.077918 5.716916 2.662598 5.395520 4.872023 6.368011 2.166289 6.064942 4.667337 6.472586 3.460827 7.316971 1.102255 6.762985 6.012669 7.554667 4.829605 6.065894 5.234899 5.956929 2.403625 5.382226 5.950098 7.516657 7.124404 8.315571 1.790008 1.787888 0.000000 2.814533 8.335506 4.200154 8.832756 5.815740 4.523951 6.030949 4.866937 5.920012 3.305288 6.831340 4.224481 6.620020 2.177323 7.473939 2.870965 7.322572 5.301322 7.011113 1.105294 8.592330 3.377398 8.461058 6.222756 6.625712 5.943826 5.594611 3.548850 7.221545 6.272316 5.373167 5.449503 8.110121 6.881908 6.642189 0.000000 2.803437 9.116878 4.918226 9.588123 5.788582 4.513167 6.300109 4.865022 6.575884 3.289741 6.968361 4.231250 7.447840 2.175784 7.813422 2.889119 7.974598 5.306885 8.125250 1.104984 8.801941 3.861714 9.230923 5.900292 6.637782 5.940002 6.374961 3.528748 7.090985 6.222431 5.689018 5.197232 9.207154 8.101039 7.847119 1.772382 0.000000 3.926741 7.487869 5.806496 7.813788 5.077926 4.077567 5.185746 4.871708 5.387823 2.662322 5.688278 4.667227 6.046111 2.166250 6.330441 3.460775 6.440013 6.012774 6.749852 1.102255 7.269698 4.832786 7.504786 5.247846 6.064643 5.949775 5.388773 2.403087 5.926394 6.823972 6.345481 6.204896 7.832856 6.621717 6.642940 1.787952 1.790015 0.000000 10.085896 3.087910 11.737251 3.074558 5.743150 6.682418 4.487180 8.041015 4.893187 6.475620 3.242449 9.067175 4.305062 7.669031 2.183403 8.841755 2.968606 10.506286 5.405937 7.921737 1.106287 10.877137 2.772566 5.637505 6.433022 8.440613 5.969514 5.544489 3.429142 10.678758 10.939323 11.194013 5.687497 5.373275 6.345308 8.459493 8.691312 7.068949 0.000000 10.085541 4.013078 11.894826 4.744672 5.068283 6.273027 4.071705 7.568924 4.868814 6.363431 2.662264 8.747848 4.661718 7.695301 2.165634 8.739377 3.459241 10.119776 5.999204 8.203153 1.102247 10.965017 4.195096 4.745674 5.604538 7.801448 5.944899 5.562668 2.400711 10.135281 10.680612 10.793308 6.221538 6.272765 6.824045 8.894583 8.889775 7.470401 1.784169 0.000000 10.834536 2.777635 12.363628 3.695079 5.854363 7.047492 4.555363 8.282949 4.869414 7.180654 3.349618 9.464324 4.191811 8.484302 2.177901 9.488805 2.832056 10.798303 5.230958 8.992382 1.105048 11.554018 3.026258 5.834565 6.263889 8.464257 5.945179 6.420853 3.617572 10.808081 11.211232 11.587752 5.195723 5.449813 6.204315 9.515478 9.817334 8.269651 1.775581 1.787843 0.000000 C19H18N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:18,20,19,21,8,10,9,11,5,22,23,12,14,13,15,6,7,16,17,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OON1N1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s8;s9;s10;s11;s1s12s14;s2s13s15;s12;s13;s14;s15;s1s3;s2s4;s5;s5;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5190852 0.1057251 0.1014643 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= 15225 NPrTT= 78352 LenC2= 12674 LenP2D= 39723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -992.924652827823 -992.693901452249 0.230751375574 -993.202194439015 -0.508292986766 -993.222698139467 -0.020503700452 -993.364621186065 -0.141923046598 -993.380521320458 -0.015900134393 -993.381577481002 -0.001056160544 -993.381715545867 -0.000138064865 -993.381721417178 -0.000005871311 -993.381667446382 0.000053970796 -993.381667548576 -0.000000102194 -993.381667942890 -0.000000394314 -993.381668114332 -0.000000171442 -993.381668239275 -0.000000124943 -993.381668240831 -0.000000001557 -993.381668240945 -0.000000000114 -993.381668240955 -0.000000000010 -993.381668240952 0.000000000003 -993.381668241 18 9.883842240817e+02 -5.738010503453e+03 2.042419461794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062470. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.34D+02 9.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.90D+02 3.46D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.32D+00 1.09D-01. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 8.33D-04 3.03D-03. 86 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.38D-07 2.49D-05. 12 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.28D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.59D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 593 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.401 -0.592 198.819 39.122 -0.076 182.525 455.002 -1.311 372.946 92.372 -0.576 366.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4134.500S 2017-06-20T01:54:32.000+02:00 -18.86371 -18.86368 -14.02168 -14.02163 -10.00174 -10.00170 -9.99057 -9.99051 -9.94620 -9.94612 -9.94410 -9.94399 -9.93757 -9.93752 -9.92692 -9.92540 -9.92530 -9.92286 -9.92274 -9.91121 -9.91115 -9.90850 -9.90840 -1.04474 -1.04472 -0.84092 -0.84083 -0.81606 -0.80931 -0.75219 -0.73687 -0.73678 -0.71409 -0.66089 -0.66008 -0.65612 -0.63734 -0.63706 -0.59898 -0.57167 -0.55355 -0.55294 -0.52514 -0.51286 -0.47301 -0.46627 -0.44790 -0.44781 -0.43080 -0.41700 -0.40289 -0.40145 -0.39909 -0.39208 -0.38886 -0.38827 -0.38626 -0.38354 -0.38276 -0.38205 -0.37662 -0.37481 -0.36874 -0.35206 -0.34630 -0.34138 -0.33402 -0.32827 -0.32104 -0.32099 -0.31705 -0.31464 -0.31243 -0.28782 -0.28726 -0.26734 -0.26534 -0.24165 -0.23753 -0.23705 -0.22789 -0.06299 -0.06195 -0.05887 -0.05088 -0.01886 -0.01878 -0.00819 -0.00778 0.01127 0.01133 0.06062 0.06544 0.07705 0.07755 0.08677 0.08714 0.09196 0.09461 0.10367 0.11635 0.12281 0.12701 0.12961 0.13213 0.13655 0.13811 0.14574 0.14826 0.14988 0.15383 0.15548 0.15653 0.16381 0.16789 0.17008 0.17280 0.17713 0.18926 0.21451 0.21546 0.21693 0.22088 0.22743 0.23270 0.23490 0.23990 0.24266 0.24901 0.25164 0.26268 0.26482 0.26923 0.28183 0.28258 0.29260 0.29267 0.30143 0.30736 0.30764 0.31003 0.32130 0.32482 0.32852 0.34343 0.34652 0.35945 0.36536 0.36702 0.37120 0.37188 0.37235 0.38413 0.38655 0.39067 0.39610 0.39679 0.40913 0.41911 0.42291 0.42785 0.42833 0.43662 0.44511 0.44535 0.45919 0.45981 0.46634 0.47447 0.47536 0.49395 0.49729 0.51827 0.53532 0.54254 0.55084 0.55969 0.57310 0.58232 0.58399 0.59461 0.59722 0.62012 0.62369 0.63056 0.63996 0.64820 0.66660 0.67183 0.70918 0.71499 0.73487 0.73727 0.77073 0.78443 0.78732 0.81933 0.83708 0.84182 0.84576 0.85017 0.87282 0.87432 0.87768 0.89074 0.92912 0.93798 0.93895 0.95693 0.98406 0.98713 0.99861 1.01765 1.04477 1.04543 1.05069 1.06303 1.07454 1.07613 1.08846 1.08969 1.10518 1.10578 1.10896 1.10975 1.13183 1.14672 1.16485 1.17461 1.17661 1.25048 1.26183 1.28595 1.29029 1.31481 1.32218 1.33369 1.35321 1.37901 1.41802 1.42461 1.66862 1.67525 22.26390 22.32953 22.41524 22.41644 22.52314 22.54588 22.57309 22.57556 22.61756 22.61902 22.62345 22.62467 22.64895 22.65407 22.67607 22.71042 22.71434 22.78229 22.79514 31.47345 31.47355 41.46302 41.46402 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 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 -0.231589 -0.231650 -0.065538 -0.065507 -0.742509 0.566951 0.566353 -0.666182 -0.569691 -0.570223 -0.665371 0.367356 0.360740 0.361170 0.366812 0.055173 0.055424 -0.813477 -0.792756 -0.792684 -0.813380 -0.038717 -0.038645 0.233465 0.233103 0.247359 0.255314 0.255509 0.247537 0.233366 0.261515 0.246673 0.249073 0.243914 0.228350 0.243873 0.249026 0.228354 0.261427 0.233342 0.246741 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 -0.231589 -0.231650 -0.065538 -0.065507 -0.275941 0.566951 0.566353 -0.418823 -0.314377 -0.314714 -0.417834 0.367356 0.360740 0.361170 0.366812 0.055173 0.055424 -0.071922 -0.071419 -0.071431 -0.071869 -0.038717 -0.038645 0.00000 -8.25334635e-03 -2.24238363e+00 -1.44211724e-02 2.89401246e+02 -5.91566269e-01 1.98819184e+02 3.91219913e+01 -7.61394308e-02 1.82525002e+02 -5.9250 -4.4963 -0.0008 -0.0005 -0.0004 5.5722 15.0176 15.8865 25.8180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4846 15.7387 25.8098 30.4669 39.6658 68.5055 73.5126 100.0408 101.0830 136.9322 139.5443 143.8376 146.2377 163.2570 174.5920 205.8260 227.7690 229.8007 259.0139 261.9890 266.8249 276.0327 280.9037 340.2738 352.5170 411.8872 438.8619 446.3822 446.6639 484.1559 488.0843 512.0985 513.4427 514.8775 536.4314 552.0999 558.8520 566.9599 582.2967 610.2177 671.8408 697.9448 700.2518 736.3563 750.9655 863.3008 888.7011 895.5826 900.0868 930.8931 936.9306 959.5548 961.6467 986.9313 1006.5231 1007.4457 1010.1328 1025.4750 1042.6889 1042.7437 1047.7553 1048.0874 1048.9610 1049.3456 1110.7904 1111.3618 1176.2289 1186.7789 1187.7043 1255.9496 1260.5892 1299.5015 1321.0912 1332.8667 1372.7357 1375.2315 1404.1046 1404.4582 1407.3440 1407.7808 1425.0232 1427.0229 1428.9288 1429.5795 1463.2842 1463.7660 1464.4391 1468.9015 1469.4335 1479.3130 1480.0571 1491.2425 1492.0962 1602.9806 1606.7553 1614.0825 1618.1593 2179.0554 2179.6148 2977.0585 2984.3884 2984.5321 2989.0428 2989.2313 3024.0277 3063.0135 3063.1921 3068.0150 3068.1734 3096.7295 3096.7835 3099.8761 3100.0365 3123.0629 3123.3147 3132.6167 3133.0092 4.7874 6.5286 4.8790 7.7659 7.4802 5.5200 6.2580 1.0338 1.0357 1.6576 1.8818 1.7820 1.9428 3.0453 4.0741 4.3593 2.8895 2.9175 2.9423 3.2250 2.7984 4.5401 3.6409 7.0328 4.3520 7.1662 5.0587 12.0760 11.8690 3.3003 4.6168 3.0979 3.3668 4.8098 5.8153 4.1337 4.3292 5.2403 4.1384 4.9325 5.3340 4.5145 4.6967 4.3662 3.1840 1.3644 1.6201 1.3157 1.3439 2.3083 3.4911 2.5196 2.8505 2.2819 8.4045 8.9897 1.7082 1.8400 1.7746 1.7942 1.5450 1.5634 1.5578 1.5540 6.3096 7.7388 1.4961 1.1604 1.4439 1.3074 1.3957 1.6248 6.7804 7.4843 5.6536 6.0496 1.2529 1.2509 1.2423 1.2431 2.7182 2.5810 2.1507 2.2315 1.0767 1.0465 1.0680 1.0454 1.0449 1.1411 1.1569 1.3451 1.3428 5.6622 5.6854 8.4378 8.2362 12.6492 12.6481 1.0598 1.0380 1.0380 1.0372 1.0372 1.1005 1.0968 1.0968 1.0973 1.0973 1.0994 1.0994 1.0998 1.0999 1.0916 1.0916 1.0919 1.0921 0.0005 0.0010 0.0019 0.0042 0.0069 0.0153 0.0199 0.0061 0.0062 0.0183 0.0216 0.0217 0.0245 0.0478 0.0732 0.1088 0.0883 0.0908 0.1163 0.1304 0.1174 0.2038 0.1693 0.4798 0.3186 0.7163 0.5740 1.4177 1.3952 0.4558 0.6480 0.4787 0.5229 0.7513 0.9859 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