Gaussian 09 GINC-KIMIK2065 CBGUSER 000274769 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,8,7,10,9,16,21,15,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s8;s1s6;s6;s6;s9;s9;s1s2;s15;s16;s16;s17;s18;s5s19s20;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29997.inp" -scrdir="/scratch/" chk=000274769.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274769 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 10 15 15 5 5 21 7 10 11 12 8 22 23 9 24 25 13 14 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 17 18 19 41 20 42 21 43 21 44 1.4664 1.3693 1.2106 1.2191 1.2193 1.4874 1.5473 1.5493 1.5396 1.538 1.5318 1.1084 1.1073 1.5449 1.1122 1.1062 1.5335 1.5341 1.1217 1.1027 1.1052 1.0946 1.0946 1.0968 1.0947 1.0965 1.0955 1.0949 1.0952 1.0947 1.0984 1.0944 1.0944 1.4939 1.4035 1.4019 1.3956 1.0959 1.3961 1.0954 1.4019 1.0962 1.4018 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 10 3 3 4 7 7 7 10 10 11 6 6 6 8 8 22 7 7 7 9 9 24 8 8 8 13 13 14 1 1 1 6 6 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 5 5 19 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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120.5357 119.745 119.7568 120.4982 118.9342 120.9966 120.0691 118.9841 120.9905 120.0254 119.153 119.1314 121.7156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 3 3 4 4 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 14 14 14 26 26 26 8 8 8 13 13 13 26 26 26 1 1 2 2 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 15 15 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 27 28 2 16 19 20 19 20 8 22 23 8 22 23 8 22 23 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 24 25 9 24 25 9 24 25 13 14 26 13 14 26 13 14 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 5 20 5 20 5 19 5 19 -109.8614 130.7875 13.521 -3.9824 176.9062 -0.007 179.9852 179.9676 -0.0402 60.6452 -62.0766 -176.6411 -179.5788 57.6994 -56.8651 -58.7659 178.5123 63.9478 61.3685 173.9298 -60.3958 -58.3709 54.1904 179.8648 -176.8556 -64.2942 61.3802 56.0662 176.2203 -64.1118 177.2184 -62.6275 57.0404 -65.7706 54.3835 174.0514 -176.453 -56.9514 62.3363 61.8886 -178.6098 -59.3221 -56.1139 63.3877 -177.3246 -172.0153 -50.6649 65.569 -49.6831 71.6673 -172.0987 65.4632 -173.1864 -56.9525 -59.3699 65.7489 -177.0542 178.3986 -56.4826 60.7143 63.5032 -171.378 -54.1811 67.2339 -173.0472 -53.0783 -58.1964 61.5225 -178.5085 -175.7325 -56.0136 63.9554 51.5042 171.3963 -68.5033 177.2991 -62.8088 57.2917 -65.0979 54.7942 174.8946 -178.6164 1.352 2.3165 -177.7152 179.918 -0.1552 -0.0506 179.8763 -179.9511 0.0867 0.0163 -179.9459 0.0284 -179.9999 -179.8979 0.0739 0.0389 -179.9575 -179.9992 0.0044 -179.9802 0.0278 0.0478 -179.9442 179.9463 -0.0617 -0.0572 179.9347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12861 LenP2D= 40495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.58D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00223 0.00242 0.00265 0.00318 0.00331 0.00418 0.00471 0.00536 0.00694 0.00829 0.01603 0.01706 0.02054 0.02074 0.02088 0.02100 0.02104 0.02114 0.02115 0.02161 0.03200 0.03312 0.03868 0.04597 0.04657 0.04752 0.04804 0.04900 0.04916 0.05280 0.05339 0.05409 0.05421 0.05470 0.05501 0.05506 0.05514 0.05547 0.05593 0.05942 0.06974 0.08689 0.09000 0.09630 0.11440 0.12389 0.12555 0.13459 0.14699 0.15045 0.15669 0.15910 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16022 0.16051 0.16082 0.16118 0.17435 0.18211 0.21645 0.22006 0.22669 0.22977 0.23548 0.23838 0.24629 0.25000 0.25002 0.25027 0.25334 0.25986 0.27687 0.28353 0.28453 0.28619 0.29012 0.29068 0.29433 0.29530 0.31355 0.31802 0.32184 0.32743 0.32872 0.32998 0.33016 0.33155 0.33414 0.33491 0.33967 0.34062 0.34094 0.34113 0.34133 0.34145 0.34203 0.34227 0.34257 0.34279 0.34281 0.34287 0.34314 0.34372 0.34652 0.35132 0.38213 0.41373 0.41861 0.45204 0.45400 0.45666 0.46876 0.52515 0.65638 0.95752 0.99045 RFO step: Lambda=-1.28692541D-07. 1 2 3 0.00220205 0.00000577 0.00000000 0.00000140 0.00000003 0.00000003 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 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 A78 A79 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 2.82752 2.62758 2.37375 2.43837 2.43880 2.81201 2.95283 2.92608 2.93304 2.93571 2.92381 2.09390 2.09438 2.94595 2.09419 2.09522 2.92613 2.92661 2.09960 2.08709 2.08504 2.08936 2.09152 2.08729 2.09098 2.08914 2.08798 2.09037 2.09022 2.09147 2.09036 2.09024 2.09063 2.83227 2.68180 2.68183 2.65774 2.06778 2.65941 2.06471 2.66919 2.06512 2.66886 2.06511 2.06216 2.16754 2.05788 2.05776 1.94680 1.89685 1.94469 1.91172 1.85958 1.90359 2.03399 1.88220 1.86647 1.91394 1.90621 1.85224 2.00415 1.91522 1.90866 1.87887 1.88437 1.86755 1.96445 1.96175 1.84885 1.93857 1.87314 1.86997 1.93428 1.82607 1.89214 1.92759 1.95883 1.92009 1.92623 1.94191 1.93888 1.88290 1.88754 1.88436 1.93662 1.91942 1.96076 1.88044 1.88264 1.88121 1.94480 1.93372 1.94261 1.87390 1.88348 1.88250 1.93834 1.93241 1.94547 1.88704 1.88583 1.87222 2.16886 1.94795 2.16637 2.05647 2.12875 2.09797 2.09949 2.07049 2.11321 2.09617 2.08040 2.10661 2.06697 2.12950 2.08672 2.06961 2.12826 2.08532 2.07410 2.07293 2.13616 -2.03038 2.17511 0.12672 -0.01317 3.13268 0.00004 3.14096 -3.14129 -0.00038 1.11214 -1.04803 -3.03368 -3.06163 1.06139 -0.92426 -0.96364 -3.12380 1.17373 1.09391 3.10932 -1.02438 -1.00680 1.00861 -3.12508 -3.06350 -1.04809 1.10140 1.07516 -3.11835 -1.01837 -3.07715 -0.98747 1.11251 -1.04814 1.04154 3.14152 -3.02615 -0.94734 1.14795 1.12993 -3.07445 -0.97916 -0.93213 1.14667 -3.04122 -3.07491 -0.95618 1.08735 -0.93115 1.18758 -3.05208 1.09178 -3.07267 -1.02915 -1.07574 1.12893 -3.11761 3.06900 -1.00951 1.02713 1.05838 -3.02014 -0.98350 1.17674 -3.02123 -0.92661 -1.04034 1.04487 3.13949 -3.07907 -0.99386 1.10076 0.90406 3.00069 -1.19982 3.12262 -1.06393 1.01874 -1.11991 0.97673 3.05940 3.12933 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0.00008 -0.00005 -0.00004 0.00010 -0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00005 0.00004 -0.00008 0.00005 0.00003 -0.00007 -0.00007 0.00013 0.00389 0.00422 0.00421 -0.00151 -0.00180 0.00024 0.00023 0.00027 0.00026 -0.00027 -0.00042 -0.00033 -0.00003 -0.00017 -0.00009 -0.00008 -0.00023 -0.00014 -0.00028 -0.00075 -0.00050 -0.00054 -0.00101 -0.00076 -0.00042 -0.00090 -0.00064 0.00055 0.00053 0.00054 0.00102 0.00100 0.00101 0.00072 0.00070 0.00071 0.00001 -0.00002 -0.00002 -0.00019 -0.00021 -0.00021 -0.00005 -0.00008 -0.00008 -0.00195 -0.00186 -0.00164 -0.00184 -0.00175 -0.00153 -0.00176 -0.00166 -0.00145 -0.00059 -0.00034 -0.00040 -0.00054 -0.00029 -0.00035 -0.00079 -0.00053 -0.00059 -0.00106 -0.00104 -0.00108 -0.00140 -0.00138 -0.00142 -0.00129 -0.00127 -0.00131 -0.00127 -0.00128 -0.00137 -0.00109 -0.00110 -0.00119 -0.00118 -0.00119 -0.00128 -0.00030 -0.00049 -0.00059 -0.00078 -0.00029 -0.00022 -0.00010 -0.00003 0.00024 0.00029 0.00004 0.00010 0.00006 0.00010 -0.00001 0.00003 0.00006 0.00004 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00008 -0.00009 -0.00006 -0.00008 2.82780 2.62754 2.37385 2.43848 2.43892 2.81200 2.95275 2.92620 2.93315 2.93576 2.92369 2.09390 2.09438 2.94600 2.09411 2.09522 2.92609 2.92662 2.09963 2.08703 2.08502 2.08933 2.09150 2.08727 2.09096 2.08913 2.08798 2.09037 2.09020 2.09145 2.09033 2.09023 2.09059 2.83217 2.68179 2.68180 2.65773 2.06778 2.65940 2.06473 2.66914 2.06510 2.66880 2.06510 2.06205 2.16740 2.05794 2.05784 1.94718 1.89687 1.94453 1.91172 1.85932 1.90362 2.03386 1.88227 1.86633 1.91408 1.90631 1.85220 2.00420 1.91508 1.90863 1.87900 1.88412 1.86781 1.96439 1.96199 1.84872 1.93865 1.87307 1.86988 1.93487 1.82553 1.89196 1.92732 1.95887 1.92041 1.92624 1.94189 1.93885 1.88289 1.88756 1.88440 1.93661 1.91940 1.96072 1.88045 1.88269 1.88125 1.94487 1.93367 1.94256 1.87390 1.88349 1.88252 1.93829 1.93230 1.94553 1.88712 1.88590 1.87217 2.16882 1.94805 2.16631 2.05645 2.12874 2.09800 2.09949 2.07047 2.11322 2.09617 2.08039 2.10662 2.06688 2.12955 2.08676 2.06954 2.12830 2.08535 2.07404 2.07286 2.13629 -2.02649 2.17933 0.13092 -0.01468 3.13088 0.00029 3.14119 -3.14102 -0.00012 1.11187 -1.04844 -3.03401 -3.06166 1.06121 -0.92435 -0.96372 -3.12403 1.17358 1.09363 3.10857 -1.02488 -1.00734 1.00760 -3.12584 -3.06393 -1.04899 1.10075 1.07571 -3.11782 -1.01783 -3.07612 -0.98646 1.11352 -1.04741 1.04225 -3.14095 -3.02614 -0.94736 1.14793 1.12974 -3.07467 -0.97937 -0.93219 1.14660 -3.04130 -3.07686 -0.95803 1.08570 -0.93299 1.18584 -3.05362 1.09002 -3.07433 -1.03060 -1.07633 1.12860 -3.11802 3.06846 -1.00980 1.02677 1.05759 -3.02066 -0.98409 1.17568 -3.02227 -0.92769 -1.04175 1.04349 3.13806 -3.08036 -0.99512 1.09945 0.90279 2.99942 -1.20119 3.12153 -1.06503 1.01755 -1.12109 0.97554 3.05811 3.12903 -0.01403 -0.00859 3.13153 3.13957 -0.00256 -0.00058 3.14048 -3.13954 0.00464 0.00054 -3.13846 -0.00006 3.14152 -3.14111 0.00047 0.00013 -3.14144 3.13910 -0.00247 -3.14155 0.00076 0.00006 -3.14082 3.14151 -0.00080 -0.00010 3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.007528 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.381398e-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 R43 R44 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 10 15 15 5 5 21 7 10 11 12 8 22 23 9 24 25 13 14 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 17 18 19 41 20 42 21 43 21 44 1.4963 1.3905 1.2561 1.2903 1.2906 1.488 1.5626 1.5484 1.5521 1.5535 1.5472 1.108 1.1083 1.5589 1.1082 1.1087 1.5484 1.5487 1.1111 1.1044 1.1034 1.1056 1.1068 1.1045 1.1065 1.1055 1.1049 1.1062 1.1061 1.1068 1.1062 1.1061 1.1063 1.4988 1.4191 1.4192 1.4064 1.0942 1.4073 1.0926 1.4125 1.0928 1.4123 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 10 3 3 4 7 7 7 10 10 11 6 6 6 8 8 22 7 7 7 9 9 24 8 8 8 13 13 14 1 1 1 6 6 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 5 5 19 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 4 21 21 10 11 12 11 12 12 8 22 23 22 23 23 9 24 25 24 25 25 13 14 26 14 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 16 16 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 19 20 20 118.1533 124.1911 117.9081 117.9008 111.5434 108.6814 111.4227 109.5337 106.5458 109.0678 116.5392 107.8422 106.9407 109.6607 109.2177 106.1258 114.8294 109.7338 109.3584 107.6514 107.9662 107.0029 112.5544 112.4002 105.9313 111.0716 107.3229 107.1415 110.8263 104.6263 108.4115 110.4426 112.2326 110.0129 110.365 111.2635 111.0897 107.882 108.1482 107.9659 110.9604 109.9749 112.3433 107.7415 107.8673 107.7853 111.4289 110.7938 111.3034 107.3663 107.9154 107.8595 111.0589 110.7189 111.4674 108.1194 108.0499 107.27 124.2667 111.6091 124.1237 117.8268 121.9682 120.205 120.2919 118.6302 121.0779 120.1017 119.1984 120.6998 118.4284 122.0114 119.5602 118.5801 121.9401 119.4798 118.8373 118.7699 122.3929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 15 15 10 10 3 3 4 4 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 14 14 14 26 26 26 8 8 8 13 13 13 26 26 26 1 1 2 2 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 15 15 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 27 28 2 16 19 20 19 20 8 22 23 8 22 23 8 22 23 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 24 25 9 24 25 9 24 25 13 14 26 13 14 26 13 14 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 5 20 5 20 5 19 5 -116.3321 124.6246 7.2603 -0.7548 179.4895 0.0025 179.9637 -179.9828 -0.0215 63.7207 -60.0475 -173.8171 -175.4186 60.8131 -52.9565 -55.2125 -178.9807 67.2497 62.6763 178.1509 -58.6925 -57.6853 57.7893 -179.0541 -175.5257 -60.0511 63.1055 61.6019 -178.6683 -58.3486 -176.3075 -56.5778 63.742 -60.0538 59.6759 -180.0043 -173.3854 -54.2786 65.7727 64.7401 -176.1531 -56.1018 -53.4073 65.6995 -174.2491 -176.1794 -54.7848 62.3003 -53.3511 68.0435 -174.8714 62.5543 -176.051 -58.9659 -61.6352 64.6831 -178.6261 175.8408 -57.8408 58.8499 60.6406 -173.041 -56.3503 67.4223 -173.1038 -53.0911 -59.6074 59.8665 179.8792 -176.4176 -56.9438 63.069 51.7986 171.9271 -68.7448 178.9128 -60.9588 58.3693 -64.1659 55.9625 175.2906 179.2974 -0.7759 -0.4588 179.4679 179.9006 -0.134 -0.0275 179.9379 -179.8961 0.2487 0.0289 -179.8263 -0.007 179.9901 -179.9716 0.0255 0.0043 -179.9935 179.8572 -0.1406 -179.9987 0.0416 0.0041 -179.9556 180.0 -0.0402 -0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,8,7,10,9,16,21,15,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s8;s1s6;s6;s6;s9;s9;s1s2;s15;s16;s16;s17;s18;s5s19s20;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268047 0.000000 7.202884 7.011948 0.000000 6.823592 7.322871 2.164005 0.000000 6.379755 6.531609 1.219061 1.219280 0.000000 2.448562 3.717079 9.275875 8.814278 8.444102 0.000000 2.951044 3.519164 8.850545 8.617274 8.137563 1.547341 0.000000 3.635597 3.223684 9.241896 9.344269 8.691991 2.589407 1.531830 0.000000 4.649680 3.805185 9.007722 9.355093 8.612271 3.968816 2.578923 1.544891 0.000000 1.466361 2.731145 8.638586 8.284198 7.840308 1.549319 2.553138 3.091974 4.453483 0.000000 2.871507 4.735731 9.197730 8.393315 8.232571 1.539553 2.509667 3.911834 5.083638 2.512242 0.000000 3.778597 4.749195 10.776332 10.334034 9.959326 1.537962 2.546635 3.071111 4.547838 2.485879 2.514558 0.000000 5.669635 5.213755 9.787294 10.011189 9.364336 4.561211 3.079111 2.554515 1.533511 5.438573 5.409575 5.003446 0.000000 4.381570 3.326608 7.565080 8.065136 7.254121 4.482348 3.130213 2.545178 1.534090 4.671225 5.394162 5.443455 2.527186 0.000000 1.369346 1.210556 6.398395 6.412500 5.751593 3.405020 3.379829 3.617201 4.280815 2.430837 4.065227 4.690895 5.498194 3.681463 0.000000 2.347941 2.422947 4.940605 4.939393 4.258224 4.539857 4.385624 4.793617 5.154947 3.725756 4.822461 5.961733 6.234670 4.179367 1.493884 0.000000 3.639878 2.890041 4.130240 4.725633 3.768481 5.707554 5.309088 5.428418 5.452534 4.900459 6.122935 7.083072 6.582172 4.217895 2.481864 1.403529 0.000000 2.694811 3.659148 4.726672 4.129695 3.769011 4.814166 4.858720 5.623943 6.077622 4.155277 4.642196 6.297574 6.952653 5.159109 2.524743 1.401919 2.439867 0.000000 4.768986 4.283787 2.736107 3.575405 2.491833 6.867196 6.445502 6.681572 6.577669 6.129815 7.075443 8.306595 7.567375 5.219701 3.770945 2.421362 1.395580 2.815388 0.000000 4.090788 4.838002 3.575114 2.735017 2.491404 6.142300 6.078938 6.842355 7.106744 5.550065 5.836670 7.645648 7.893447 6.008976 3.799324 2.420000 2.814183 1.396055 2.448786 0.000000 4.928553 5.068374 2.317410 2.317191 1.487359 7.034143 6.759486 7.284813 7.309316 6.381897 6.936126 8.534654 8.156036 6.018511 4.264291 2.770865 2.409609 2.410482 1.401937 1.401758 0.000000 2.600700 3.216207 7.799207 7.565731 7.085012 2.173489 1.108392 2.169209 2.749812 2.797035 2.710313 3.495730 3.303386 2.718587 2.840524 3.549314 4.444087 3.964682 5.480023 5.097901 5.739908 0.000000 3.924993 4.600080 9.496276 9.174048 8.766369 2.175615 1.107296 2.166614 2.868966 3.504441 2.706509 2.811937 2.776915 3.602017 4.421153 5.289619 6.191489 5.618476 7.232831 6.747479 7.460820 1.764289 0.000000 3.192416 2.332305 8.883780 9.087031 8.370154 2.775522 2.175537 1.112169 2.166234 2.672931 4.203656 3.316400 3.497549 2.739873 2.975252 4.294684 4.877502 5.284246 6.216787 6.542222 6.921699 2.584659 3.086772 0.000000 4.412145 4.082474 10.341253 10.413849 9.780552 2.888069 2.171558 1.106166 2.172238 3.547635 4.265592 2.776525 2.818932 3.488060 4.547978 5.815545 6.483753 6.614765 7.762255 7.872848 8.363045 3.083191 2.480041 1.772995 0.000000 5.367662 4.145015 9.599543 10.129013 9.302877 4.739039 3.507928 2.153283 1.121665 5.059175 5.999515 5.099202 2.157958 2.157006 4.871379 5.818105 5.961636 6.880015 7.123048 7.910827 8.001079 3.783596 3.836292 2.460333 2.425395 0.000000 2.013383 3.530480 9.086850 8.568743 8.222873 2.221936 3.528424 4.135074 5.540753 1.102718 2.745498 2.794518 6.486792 5.763969 3.133071 4.279980 5.523166 4.495017 6.680741 5.856186 6.802742 3.781845 4.365709 3.696027 4.454280 6.114260 0.000000 2.114657 2.281879 8.899523 8.796427 8.220635 2.221017 2.839925 2.785235 4.129049 1.105242 3.498582 2.767953 5.307083 4.437280 2.503477 3.974535 4.925219 4.713273 6.259629 6.093785 6.735804 3.197456 3.861640 2.053497 3.156753 4.511278 1.813317 0.000000 3.859188 5.563980 9.783821 8.934947 8.821625 2.193136 2.734113 4.185502 5.208721 3.483570 1.094595 2.822784 5.216837 5.644458 4.944521 5.630746 6.868827 5.411113 7.763976 6.505253 7.589434 3.016157 2.466043 4.723903 4.424427 6.169993 3.782939 4.370038 0.000000 3.286085 5.309105 9.747139 8.807504 8.728074 2.195644 3.482151 4.761975 6.048656 2.792636 1.094631 2.734586 6.429110 6.388178 4.614167 5.377028 6.741293 5.079560 7.676221 6.261962 7.453482 3.741971 3.708402 4.924114 4.998472 6.898761 2.575627 3.815029 1.762765 0.000000 2.489568 4.498630 8.197566 7.318766 7.200877 2.185877 2.790211 4.226685 5.207993 2.734213 1.096850 3.476750 5.594457 5.201320 3.614680 4.070396 5.386193 3.694538 6.209271 4.810368 5.950843 2.531359 3.102555 4.433500 4.814541 6.190291 3.020524 3.767380 1.770328 1.764617 0.000000 4.091062 5.306156 11.236754 10.663320 10.361449 2.197080 3.511256 4.097507 5.604173 2.757591 2.750945 1.094670 6.095501 6.424826 5.160305 6.405879 7.610161 6.616062 8.810737 7.964901 8.948544 4.344051 3.795265 4.184100 3.809115 6.128563 2.614810 3.144032 3.158439 2.515306 3.744286 0.000000 4.612604 5.586515 11.371329 10.880971 10.545828 2.182430 2.776054 3.376746 4.673761 3.459429 2.790957 1.096485 4.786417 5.712503 5.506305 6.693195 7.795219 6.962810 8.972521 8.257332 9.159730 3.782783 2.591873 3.919073 2.925394 5.263922 3.810049 3.776941 2.656109 3.097963 3.817383 1.762365 0.000000 4.109702 4.556386 11.048114 10.803508 10.319384 2.197735 2.837548 2.772040 4.250817 2.736632 3.486344 1.095511 4.865215 5.282096 4.777627 6.173134 7.159132 6.726385 8.463234 8.099444 8.859240 3.846003 3.232209 2.867235 2.233653 4.575723 3.149560 2.560421 3.837959 3.750303 4.342973 1.768758 1.761114 0.000000 5.438479 5.369672 9.423632 9.457906 8.916846 4.315719 2.829270 2.884398 2.190366 5.339687 4.872655 4.933239 1.094932 2.782687 5.409945 5.998009 6.458045 6.515507 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3.962743 5.143601 2.532533 0.000000 3.832825 4.897841 11.043313 10.575644 10.165233 1.553511 2.574543 3.111740 4.589475 2.486173 2.529391 0.000000 5.909920 5.704199 10.543211 10.608040 9.996513 4.631113 3.156426 2.584509 1.548439 5.567506 5.459144 5.028922 0.000000 4.680257 3.871982 8.217329 8.589060 7.807721 4.597717 3.183651 2.582395 1.548693 4.874280 5.509843 5.533188 2.553524 0.000000 1.390456 1.256135 6.476832 6.494636 5.780786 3.532257 3.590699 3.908624 4.687293 2.476984 4.205664 4.800171 5.933468 4.177128 0.000000 2.390528 2.436486 5.018702 5.017281 4.282761 4.701248 4.638460 5.100527 5.604747 3.791100 5.018774 6.103508 6.753004 4.736154 1.498771 0.000000 3.692885 2.873979 4.180547 4.803714 3.780452 5.902941 5.631547 5.806012 6.035078 4.969213 6.359829 7.252063 7.267175 4.939839 2.499207 1.419146 0.000000 2.763690 3.710183 4.806038 4.180005 3.781819 4.980407 5.072144 5.881054 6.431022 4.256592 4.848794 6.458242 7.369995 5.582463 2.551983 1.419165 2.460584 0.000000 4.841100 4.279902 2.774962 3.653079 2.497377 7.086917 6.785816 7.061163 7.158963 6.220114 7.348574 8.502930 8.283439 5.915947 3.801237 2.450605 1.406413 2.842550 0.000000 4.170978 4.883893 3.652183 2.773397 2.496361 6.334330 6.326349 7.123363 7.497680 5.663464 6.079648 7.832858 8.374304 6.465065 3.835704 2.449049 2.838955 1.407298 2.475281 0.000000 5.002435 5.083223 2.382573 2.382670 1.488050 7.243864 7.059348 7.615274 7.796866 6.482297 7.203139 8.730341 8.768954 6.588740 4.292814 2.794712 2.421670 2.424188 1.412472 1.412299 0.000000 2.663011 3.440669 8.208854 7.891721 7.409144 2.174942 1.108044 2.185229 2.820783 2.788195 2.741905 3.514617 3.446203 2.803302 3.040738 3.817816 4.792107 4.180547 5.847497 5.354433 6.060522 0.000000 3.985545 4.864506 9.937198 9.505121 9.107269 2.163139 1.108297 2.179689 2.884388 3.501007 2.661721 2.836623 2.834165 3.608372 4.625288 5.548596 6.550285 5.819559 7.618063 6.995799 7.788842 1.771512 0.000000 3.389349 2.659891 9.181022 9.371985 8.617406 2.867519 2.186285 1.108196 2.169346 2.832921 4.304703 3.393695 3.516664 2.780567 3.250125 4.551981 5.160170 5.520152 6.493312 6.784576 7.176137 2.574152 3.096476 0.000000 4.547158 4.392049 10.729167 10.741377 10.092299 2.918257 2.181844 1.108742 2.173906 3.619301 4.282226 2.791910 2.811162 3.516539 4.798040 6.086495 6.825113 6.847637 8.113680 8.132873 8.670498 3.096789 2.501398 1.782135 0.000000 5.573786 4.581864 10.137947 10.567258 9.748168 4.790825 3.525756 2.148386 1.111060 5.182859 6.043494 5.123831 2.157926 2.155735 5.239503 6.222311 6.496071 7.198148 7.656608 8.264116 8.443857 3.822697 3.849626 2.434972 2.423017 0.000000 2.071996 3.585079 9.250731 8.756098 8.349374 2.193621 3.532683 4.205914 5.658636 1.104443 2.759470 2.719928 6.579263 5.978333 3.169314 4.350456 5.575994 4.637092 6.765500 6.010398 6.921867 3.787915 4.333787 3.841786 4.476083 6.214606 0.000000 2.121092 2.321629 8.985936 8.901773 8.267534 2.215360 2.839500 2.878633 4.265630 1.103354 3.513513 2.772126 5.432856 4.624840 2.511311 3.992422 4.937841 4.772713 6.290293 6.160705 6.781102 3.157572 3.861678 2.210051 3.239660 4.641685 1.808663 0.000000 3.975668 5.807023 10.310565 9.387019 9.264358 2.196775 2.783309 4.220249 5.256735 3.499696 1.105639 2.772316 5.253058 5.763947 5.158922 5.935013 7.236517 5.723999 8.186868 6.877771 8.005993 3.125540 2.448425 4.801410 4.399896 6.192309 3.763611 4.374559 0.000000 3.263724 5.387908 9.955053 8.977130 8.869869 2.209063 3.511377 4.827038 6.122410 2.764450 1.106787 2.783332 6.498563 6.508517 4.637017 5.437918 6.829324 5.165929 7.797798 6.382199 7.580484 3.754805 3.701480 5.033473 5.042726 6.957761 2.529643 3.798398 1.788551 0.000000 2.628909 4.718737 8.594098 7.649822 7.523250 2.205174 2.766751 4.258242 5.241748 2.819283 1.104549 3.504471 5.604579 5.294854 3.807126 4.326568 5.676515 3.961675 6.533822 5.104951 6.267892 2.515174 2.978133 4.536049 4.815467 6.217003 3.155536 3.831031 1.789758 1.788622 0.000000 4.130297 5.434277 11.444810 10.852070 10.512421 2.206253 3.538399 4.168529 5.672897 2.770444 2.728776 1.106499 6.126363 6.547348 5.238907 6.505222 7.725356 6.741413 8.949571 8.110377 9.092026 4.356880 3.797558 4.315544 3.858420 6.190871 2.540766 3.186840 3.046393 2.520979 3.762372 0.000000 4.676522 5.751129 11.704251 11.175062 10.810297 2.192937 2.773104 3.341756 4.622396 3.462251 2.814589 1.105527 4.713685 5.711939 5.636795 6.869910 8.012779 7.153189 9.224866 8.484506 9.407644 3.790128 2.590975 3.922025 2.854192 5.193377 3.756300 3.771159 2.603619 3.196032 3.821779 1.786630 0.000000 4.147447 4.680365 11.272967 11.015942 10.489316 2.222450 2.900616 2.856957 4.345853 2.717608 3.511819 1.104910 4.958669 5.408137 4.866885 6.288287 7.297008 6.862245 8.624537 8.257922 9.021105 3.884552 3.324877 2.954514 2.320445 4.652634 3.034898 2.542718 3.818742 3.783356 4.384396 1.787561 1.785844 0.000000 5.676123 5.855693 10.231507 10.090662 9.594117 4.380317 2.908659 2.915447 2.207453 5.460626 4.913188 4.955199 1.106174 2.817806 5.848202 6.537671 7.169651 6.952774 8.097853 7.905231 8.411780 3.042921 2.339113 3.911155 3.283936 3.095045 6.441151 5.544942 4.598473 5.993400 4.958672 6.003763 4.573229 5.127204 0.000000 6.800752 6.385396 10.777675 10.979369 10.330224 5.703652 4.195705 3.541843 2.199354 6.567885 6.500537 6.127733 1.106094 2.810142 6.675475 7.372189 7.720564 8.022930 8.646056 8.918642 9.184676 4.338301 3.888670 4.345769 3.784575 2.481824 7.607002 6.380243 6.279590 7.558457 6.563393 7.227592 5.802063 6.010296 1.782545 0.000000 6.364736 6.254975 11.528045 11.535030 10.943745 4.712740 3.437066 2.801366 2.206310 5.771899 5.587920 4.762034 1.106756 3.524010 6.531511 7.499615 8.100829 8.113224 9.189717 9.200797 9.671396 4.018005 2.977152 3.796109 2.576722 2.530244 6.697855 5.608805 5.272801 6.554866 5.934719 5.841072 4.286852 4.625914 1.789338 1.788638 0.000000 4.239573 2.986297 7.609690 8.145425 7.262188 4.635866 3.460955 2.784878 2.203002 4.550003 5.651215 5.623171 3.521420 1.106173 3.470946 4.041683 4.095408 5.089111 5.163540 5.986595 5.993977 3.020093 4.157695 2.527130 3.771502 2.531223 5.628391 4.166486 6.100538 6.550047 5.402628 6.559994 6.003609 5.406715 3.831355 3.831529 4.380377 0.000000 5.737481 4.768635 8.455884 8.997273 8.176791 5.678430 4.220934 3.538638 2.198636 5.975965 6.550369 6.558454 2.817877 1.106107 5.133377 5.533167 5.521164 6.379603 6.349541 7.112637 7.078372 3.841160 4.505306 3.754165 4.344203 2.471719 7.079753 5.686395 6.731041 7.572343 6.302092 7.596796 6.660184 6.392676 3.183248 2.622008 3.833582 1.791126 0.000000 4.357896 4.048138 7.739161 7.878403 7.216058 4.359841 2.952051 2.924365 2.208267 4.748923 4.985316 5.494470 2.808728 1.106311 4.010863 4.364294 4.722862 4.967162 5.577651 5.786778 6.036318 2.278806 3.263685 3.259049 3.930076 3.093406 5.826544 4.750242 5.200968 6.019884 4.609227 6.459992 5.634406 5.589271 2.620265 3.155650 3.831746 1.790504 1.781564 0.000000 4.030998 2.526672 4.859438 5.785264 4.676178 6.060568 5.699452 5.579123 5.729915 5.081188 6.760296 7.282940 7.080570 4.672825 2.668163 2.167815 1.094224 3.441586 2.182687 3.932808 3.426139 4.980370 6.672035 4.812692 6.554149 6.014842 5.752062 4.809496 7.628244 7.265855 6.210885 7.817797 8.061831 7.163361 7.150492 7.480499 7.887616 3.686520 5.187691 4.705367 0.000000 2.398116 4.017538 5.781952 4.850601 4.671117 4.377710 4.695595 5.726171 6.452462 3.786608 3.997875 5.832773 7.273884 5.815607 2.764017 2.172704 3.444083 1.092597 3.934957 2.178136 3.424106 3.902247 5.358981 5.480941 6.606064 7.295729 4.037471 4.517724 4.877401 4.214934 3.090965 6.016751 6.495783 6.373808 6.771444 8.028796 7.919336 5.452571 6.706423 5.135965 4.331327 0.000000 5.829692 4.963795 2.428793 3.973586 2.692552 8.035522 7.644666 7.772306 7.728743 7.153007 8.378567 9.419418 8.876278 6.408541 4.689217 3.453905 2.191271 3.934899 1.092812 3.453583 2.170786 6.718182 8.479529 7.165415 8.823686 8.123704 7.724036 7.117270 9.202067 8.853756 7.581472 9.903005 10.139944 9.466243 8.763770 9.134253 9.815641 5.617289 6.691531 6.173041 2.550563 5.027428 0.000000 4.839058 5.860199 3.970505 2.424721 2.689548 6.847789 6.921088 7.871970 8.272912 6.292209 6.353622 8.340924 9.025117 7.279131 4.738864 3.452456 3.931276 2.191332 3.453033 1.092811 2.169762 5.955656 7.482533 7.624308 8.855517 9.107608 6.540431 6.916850 7.081687 6.576035 5.325472 8.544741 8.937164 8.876253 8.450840 9.582957 9.834621 6.901854 7.923209 6.502019 5.025314 2.543276 4.335305 0.000000 0.5078607 0.1310878 0.1185883 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= 243 244 244 244 244 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12660 LenP2D= 39589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.198582055476 -977.309271448885 -0.110689393409 -975.373266307489 1.936005141396 -977.592180347124 -2.218914039635 -977.727654383383 -0.135474036259 -977.791774137760 -0.064119754377 -977.802015133279 -0.010240995519 -977.807314079061 -0.005298945782 -977.808939546710 -0.001625467648 -977.809036077795 -0.000096531085 -977.809040741049 -0.000004663254 -977.809245603887 -0.000204862838 -977.809244374241 0.000001229646 -977.809247619389 -0.000003245148 -977.809250002651 -0.000002383262 -977.809250512517 -0.000000509866 -977.809250647480 -0.000000134963 -977.809250661924 -0.000000014444 -977.809250662447 -0.000000000523 -977.809250662453 -0.000000000006 -977.809250662499 -0.000000000046 -977.809250662 21 9.742617209576e+02 -5.720312914756e+03 2.048477323048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. -1.72880231e+00 -7.05349934e-01 2.20499328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 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 1 1 1 0.004122709 -0.004233039 0.012726290 -0.019952477 0.006895331 -0.064538134 0.047513901 0.045892068 -0.070509802 0.030113548 -0.015748141 0.090321601 -0.064640346 -0.025115663 -0.016480033 -0.000655582 -0.005056177 0.003565210 0.002244519 0.002087423 -0.000576920 -0.001673584 -0.003750090 -0.007586860 -0.003859278 -0.001211396 -0.009262977 -0.004363502 -0.003676317 0.003006475 0.002866562 0.000027981 0.001524519 -0.002993765 0.001186467 -0.001477652 -0.001615810 0.001539390 -0.001009355 0.002344020 -0.001467997 -0.005189659 0.029129643 -0.003398819 0.047298860 -0.010540146 -0.002181380 -0.007650778 -0.001185212 0.002294347 -0.009263997 -0.003111318 -0.004668951 0.010664270 0.008808834 0.007108012 -0.008951449 0.006358147 -0.001168713 0.012204567 -0.006184798 -0.002320608 -0.001801703 -0.000103314 -0.001082770 0.000908196 -0.000720554 -0.002157303 0.001391724 -0.002131187 0.004143199 0.001504609 -0.002083514 0.001243945 0.000620752 0.002365478 -0.000013274 0.005648485 -0.007414879 -0.001206252 0.000879434 0.000379634 -0.000890418 0.001799917 -0.005053370 0.004748357 0.002541280 -0.000877473 -0.007892649 0.002230333 0.004586258 0.002401504 0.000399985 0.001134385 -0.007093042 0.002782617 -0.003217345 0.004181231 0.003631873 -0.001579988 -0.001102006 -0.006012742 0.003263242 0.000416037 0.006341579 0.000805252 0.006343250 -0.003172655 -0.007842450 -0.001887776 0.000273459 0.001700176 -0.002356669 -0.002626318 0.000580024 0.007179657 -0.002897398 0.002727294 0.001656427 0.007277166 -0.000641386 -0.000820334 0.001360627 0.000977592 0.001003614 -0.002145799 -0.000024866 -0.000744108 0.002366318 0.000444925 0.000895653 -0.002115913 0.090321601 0.015949049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.831080712337 -977.831175803685 -0.000095091348 -977.831177193503 -0.000001389818 -977.831429908743 -0.000252715240 -977.831423939960 0.000005968783 -977.831431231181 -0.000007291221 -977.831429832637 0.000001398545 -977.831432864811 -0.000003032174 -977.831433291100 -0.000000426289 -977.831433293015 -0.000000001915 -977.831433293126 -0.000000000111 -977.831433293154 -0.000000000028 -977.831433293 12 9.730473734271e+02 -5.628604106054e+03 2.003451728140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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 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 -18.821839 -18.809720 -18.809657 -18.777529 -14.220093 -10.048910 -9.990262 -9.960353 -9.960300 -9.950175 -9.949925 -9.947166 -9.946074 -9.927967 -9.899322 -9.894632 -9.892722 -9.889484 -9.885944 -9.878683 -9.875894 -1.119106 -1.022884 -0.963946 -0.947174 -0.830996 -0.766615 -0.756058 -0.722271 -0.719256 -0.681833 -0.650740 -0.639808 -0.626773 -0.608418 -0.590131 -0.574644 -0.568299 -0.535412 -0.510226 -0.496117 -0.487159 -0.477699 -0.475273 -0.463182 -0.441594 -0.436357 -0.432044 -0.426744 -0.415494 -0.412993 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15.953974 15.954191 15.954149 15.954219 15.960221 15.960256 15.956369 15.957266 15.956235 15.957589 15.957267 15.957141 2.499603 2.486250 2.820322 2.804655 1.581006 1.565021 1.629996 1.364359 1.627302 1.829329 1.520162 1.676929 1.325836 1.339263 1.534765 1.495507 1.853855 1.465448 1.885931 1.435352 1.952001 1.708429 1.382233 1.949259 1.520374 1.524849 1.553083 1.166345 1.472961 1.871713 1.242663 1.167469 0.994918 1.145848 1.302010 1.238621 1.190891 1.270610 1.093029 1.106535 1.333724 1.220230 1.072680 1.623238 1.428656 1.249559 1.327273 1.372484 2.230437 1.291941 1.595388 1.494414 1.377835 2.381897 1.302912 1.805262 2.455039 2.552409 2.370875 2.163846 1.423029 2.091054 2.202592 2.711771 1.216209 1.803117 1.153299 1.461488 1.244381 1.416919 1.223093 1.229144 1.106963 1.055664 1.204714 1.667160 1.364845 1.343171 1.369036 1.597983 1.507635 1.121795 1.697257 1.088000 1.307534 1.275497 1.465649 1.340085 1.111676 1.951950 1.421959 1.566736 1.392421 1.197641 1.374440 1.522884 1.594506 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3.037483 2.986125 4.810914 5.039566 5.360959 5.361849 57.409973 57.410580 57.413024 57.409282 57.407134 57.402524 57.400989 57.391909 57.397306 57.395812 57.398442 57.392581 57.396639 57.384905 57.376915 57.382856 80.066833 105.851751 105.847425 105.838685 105.838538 9.730473734271D+02 PT6940.600S Fri Mar 9 17:32:25 2018 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 44 O O O O N 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 H H H -0.280647 -0.224354 -0.178514 -0.179416 0.040743 0.384681 -0.478327 -0.442131 -0.027313 -0.401619 -0.754054 -0.773384 -0.736367 -0.741388 0.213891 0.256223 -0.334046 -0.316137 -0.364581 -0.355679 0.355760 0.213506 0.224335 0.240665 0.209932 0.196226 0.223720 0.247659 0.220402 0.211159 0.232168 0.214200 0.224425 0.231318 0.219566 0.215651 0.215103 0.247827 0.213660 0.201841 0.275872 0.282092 0.288288 0.287046 0.00000 -10.04891 -9.99026 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22.64032 22.67139 22.68646 22.69052 22.70175 22.74180 31.33231 41.43952 41.51221 41.54468 41.55999 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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|44 H 1S|2S 1.13237 0.85930 0.94508 0.91090 1.05258 1.20297 1.16611 0.26113 0.41509 0.34597 1.13253 0.85914 0.97405 0.86472 1.23820 1.06756 1.06936 0.40287 0.39629 0.24801 1.13277 0.85881 0.99224 0.93103 1.17829 1.02711 1.07865 0.35863 0.34762 0.29523 1.13277 0.85881 0.99218 0.93064 1.28844 1.08909 0.90678 0.41853 0.38135 0.20295 1.15967 0.83046 0.89548 0.64594 0.99827 0.96379 0.94500 0.19358 0.28365 0.05645 1.17440 0.81400 0.72710 0.48541 0.84499 0.85665 0.85730 -0.04657 0.00395 -0.05314 1.17430 0.81414 0.71948 0.66741 0.91915 0.85683 0.88035 0.22213 0.10470 0.08682 1.17430 0.81418 0.72012 0.65619 0.91391 0.87453 0.86757 0.19781 0.11212 0.10073 1.17437 0.81416 0.72320 0.56688 0.85411 0.84648 0.89459 0.01537 0.03661 0.10366 1.17446 0.81400 0.74558 0.66837 0.68227 0.90758 0.98222 0.03778 0.16407 0.18232 1.17426 0.81424 0.72387 0.71088 0.92376 0.91781 0.86094 0.23187 0.23104 0.13907 1.17425 0.81427 0.72246 0.72230 0.87207 0.90916 0.92428 0.15680 0.21720 0.23598 1.17427 0.81434 0.72510 0.69453 0.89845 0.89853 0.90278 0.20446 0.19973 0.20811 1.17426 0.81433 0.72434 0.69863 0.87340 0.91275 0.91529 0.14710 0.22424 0.23701 1.17459 0.81386 0.80486 0.22764 0.87970 0.75277 0.82204 0.07595 0.14372 0.09433 1.17438 0.81385 0.75787 0.48647 0.87657 0.79472 0.92681 -0.02796 0.17718 -0.22545 1.17440 0.81400 0.75471 0.57506 0.89326 0.75953 0.95405 0.05933 0.18188 0.15681 1.17439 0.81397 0.75412 0.58104 0.90762 0.77015 0.92951 0.07907 0.20483 0.09914 1.17438 0.81403 0.75513 0.56779 0.91789 0.77716 0.92073 0.12384 0.20582 0.09537 1.17438 0.81403 0.75517 0.56030 0.89847 0.76688 0.95030 0.09019 0.18763 0.14781 1.17443 0.81398 0.77233 0.36036 0.78233 0.83015 0.94965 -0.03064 0.16785 -0.20871 0.51509 0.27262 0.51482 0.27466 0.51436 0.25673 0.51657 0.27880 0.51754 0.28349 0.51448 0.26502 0.50943 0.24330 0.51052 0.27459 0.51113 0.28214 0.51042 0.26253 0.51059 0.27950 0.50946 0.26816 0.51163 0.26234 0.51209 0.27435 0.51105 0.27671 0.51146 0.27810 0.51044 0.25932 0.51118 0.27841 0.51196 0.28376 0.50809 0.20978 0.50981 0.20910 0.50580 0.20293 0.50597 0.20443 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 44 O O O O N 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 H H H -0.291498 -0.252734 -0.200389 -0.201539 0.027703 0.335924 -0.445299 -0.431447 -0.029427 -0.358640 -0.727745 -0.748779 -0.720296 -0.721355 0.210532 0.245569 -0.323017 -0.313863 -0.352138 -0.345153 0.388260 0.212284 0.210515 0.228907 0.204626 0.198967 0.220496 0.247263 0.214889 0.206729 0.227049 0.209916 0.222384 0.226032 0.213559 0.212239 0.210433 0.230244 0.210417 0.204284 0.282128 0.281091 0.291269 0.289607 0.00000 -1.99926038e+00 -6.77180218e-01 2.67236468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0816 -1.7212 0.6792 5.4080 -152.0260 -126.1605 -127.9142 -4.9385 -8.8920 -4.6835 -16.6591 9.2064 7.4527 -4.9385 -8.8920 -4.6835 -159.5373 -46.1090 -31.7150 15.6830 -78.6620 -48.9888 31.5743 -8.7496 -9.2540 -3.2606 -10660.7836 -1697.2148 -1305.9781 -470.9916 -431.3829 -102.9029 247.7704 -225.7595 242.5397 -1872.1063 -1800.2387 -504.6918 38.4807 -57.0812 -67.4222 0 -977.8314333 8.116E-9 2.251E-5 -12.3856433,6.8447145,5.5409288,-3.6716346,-6.6109896,-3.4820501 C01 [X(C16H23N1O4)] -1.9992604 -0.6771802 0.2672365 @ 0.000041108 -0.000043373 -0.000045603 -0.000030184 -0.000004067 -0.000038267 0.000048177 0.000039306 -0.000056763 0.000027796 0.000012613 0.000083187 -0.000066651 -0.000058585 -0.000020966 -0.000015768 0.000060136 -0.000018956 -0.000025304 -0.000026972 -0.000006013 -0.000002075 -0.000024424 0.000005867 0.000015045 0.000004034 0.000013648 -0.000035413 -0.000004538 0.000002381 0.000009150 0.000006939 0.000052061 -0.000028302 -0.000004705 -0.000019298 -0.000010167 -0.000007781 0.000000142 0.000012572 0.000002501 -0.000029954 0.000043689 -0.000009447 0.000085041 -0.000017668 0.000010492 -0.000002362 -0.000003221 -0.000012656 0.000007871 -0.000013821 0.000004992 -0.000015872 0.000031159 0.000010343 -0.000002924 0.000031279 0.000014248 0.000022880 -0.000054484 -0.000012355 -0.000004894 0.000000283 0.000004433 0.000015089 0.000009392 0.000003650 -0.000002668 0.000008177 -0.000005085 0.000012828 0.000002365 0.000003575 -0.000000296 -0.000001469 -0.000006904 -0.000020656 0.000011082 0.000022527 0.000026359 0.000011654 -0.000002746 0.000002520 0.000005063 -0.000000198 -0.000003825 -0.000003993 0.000020982 0.000001111 -0.000011509 0.000008623 0.000000207 0.000003378 0.000015967 0.000008570 0.000008696 -0.000001194 0.000002069 0.000003985 0.000008208 0.000000569 -0.000005501 -0.000002376 -0.000015919 0.000007483 -0.000012781 -0.000010354 0.000010547 0.000002763 -0.000012532 -0.000004745 -0.000002547 0.000003062 -0.000002952 -0.000010144 -0.000004421 0.000001582 0.000011591 -0.000025628 -0.000004259 -0.000012697 0.000003558 -0.000005039 0.000000490 0.000004445 -0.000001496 -0.000008949 0.000007471 0.000000361 0.000006109 -0.000002766 270.17549999999983 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,8,7,10,9,16,21,15,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s8;s1s6;s6;s6;s9;s9;s1s2;s15;s16;s16;s17;s18;s5s19s20;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000274769 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,8,7,10,9,16,21,15,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s8;s1s6;s6;s6;s9;s9;s1s2;s15;s16;s16;s17;s18;s5s19s20;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4978.inp" -scrdir="/scratch/" chk=000274769-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 000274769 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000306 0.000080 0.093596 0.025904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.2735064184 256 596 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 270.17549999999983 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,8,7,10,9,16,21,15,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s8;s1s6;s6;s6;s9;s9;s1s2;s15;s16;s16;s17;s18;s5s19s20;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340528 0.000000 7.333812 7.051457 0.000000 6.943116 7.403343 2.280809 0.000000 6.455594 6.543174 1.290332 1.290559 0.000000 2.506755 3.886655 9.559577 9.058612 8.660906 0.000000 3.040864 3.772534 9.237777 8.931145 8.442870 1.562571 0.000000 3.802006 3.573409 9.646690 9.687605 9.021777 2.644981 1.547211 0.000000 4.879203 4.277924 9.593516 9.827944 9.100011 4.038908 2.617212 1.558929 0.000000 1.496261 2.817803 8.791410 8.436588 7.944161 1.548414 2.572183 3.192379 4.592490 0.000000 2.943636 4.916982 9.551718 8.690022 8.512437 1.552098 2.530668 3.962742 5.143601 2.532533 0.000000 3.832825 4.897841 11.043313 10.575644 10.165233 1.553510 2.574542 3.111739 4.589475 2.486173 2.529391 0.000000 5.909920 5.704200 10.543212 10.608041 9.996514 4.631114 3.156427 2.584509 1.548440 5.567507 5.459144 5.028922 0.000000 4.680257 3.871982 8.217329 8.589060 7.807721 4.597717 3.183651 2.582396 1.548694 4.874280 5.509843 5.533188 2.553525 0.000000 1.390455 1.256135 6.476833 6.494637 5.780787 3.532256 3.590699 3.908624 4.687293 2.476983 4.205663 4.800171 5.933469 4.177128 0.000000 2.390528 2.436486 5.018703 5.017282 4.282762 4.701248 4.638459 5.100527 5.604747 3.791100 5.018773 6.103508 6.753004 4.736153 1.498771 0.000000 3.692885 2.873979 4.180549 4.803715 3.780453 5.902941 5.631547 5.806012 6.035078 4.969212 6.359829 7.252063 7.267175 4.939839 2.499207 1.419145 0.000000 2.763690 3.710184 4.806038 4.180005 3.781819 4.980408 5.072144 5.881054 6.431022 4.256592 4.848794 6.458242 7.369996 5.582463 2.551984 1.419165 2.460584 0.000000 4.841100 4.279903 2.774962 3.653079 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4.304703 3.393695 3.516665 2.780567 3.250124 4.551980 5.160169 5.520151 6.493312 6.784576 7.176137 2.574152 3.096476 0.000000 4.547158 4.392050 10.729168 10.741378 10.092299 2.918257 2.181844 1.108742 2.173907 3.619302 4.282226 2.791909 2.811163 3.516540 4.798040 6.086495 6.825113 6.847638 8.113681 8.132873 8.670499 3.096789 2.501398 1.782135 0.000000 5.573786 4.581864 10.137948 10.567258 9.748168 4.790826 3.525756 2.148387 1.111061 5.182860 6.043495 5.123831 2.157927 2.155736 5.239503 6.222310 6.496070 7.198148 7.656608 8.264116 8.443857 3.822698 3.849626 2.434973 2.423018 0.000000 2.071996 3.585079 9.250732 8.756099 8.349375 2.193621 3.532683 4.205913 5.658636 1.104443 2.759470 2.719927 6.579263 5.978334 3.169314 4.350456 5.575993 4.637092 6.765500 6.010398 6.921868 3.787914 4.333786 3.841786 4.476083 6.214607 0.000000 2.121092 2.321629 8.985937 8.901774 8.267535 2.215360 2.839500 2.878633 4.265630 1.103354 3.513513 2.772126 5.432857 4.624840 2.511311 3.992422 4.937841 4.772714 6.290294 6.160705 6.781103 3.157572 3.861677 2.210051 3.239660 4.641686 1.808663 0.000000 3.975668 5.807023 10.310565 9.387019 9.264358 2.196775 2.783309 4.220249 5.256735 3.499696 1.105639 2.772316 5.253058 5.763948 5.158922 5.935012 7.236517 5.723999 8.186868 6.877770 8.005993 3.125539 2.448425 4.801410 4.399896 6.192309 3.763611 4.374559 0.000000 3.263723 5.387908 9.955053 8.977130 8.869869 2.209063 3.511376 4.827037 6.122410 2.764449 1.106787 2.783332 6.498563 6.508517 4.637016 5.437917 6.829323 5.165928 7.797798 6.382198 7.580484 3.754804 3.701479 5.033472 5.042725 6.957761 2.529642 3.798397 1.788551 0.000000 2.628908 4.718737 8.594098 7.649822 7.523250 2.205174 2.766751 4.258241 5.241748 2.819283 1.104548 3.504471 5.604579 5.294855 3.807126 4.326567 5.676514 3.961675 6.533822 5.104951 6.267892 2.515173 2.978133 4.536048 4.815467 6.217003 3.155535 3.831031 1.789758 1.788622 0.000000 4.130297 5.434277 11.444810 10.852070 10.512421 2.206253 3.538399 4.168529 5.672898 2.770445 2.728776 1.106500 6.126363 6.547349 5.238907 6.505222 7.725355 6.741413 8.949571 8.110377 9.092027 4.356880 3.797558 4.315545 3.858421 6.190872 2.540765 3.186840 3.046393 2.520979 3.762372 0.000000 4.676523 5.751130 11.704252 11.175063 10.810298 2.192937 2.773105 3.341756 4.622396 3.462252 2.814589 1.105528 4.713686 5.711940 5.636795 6.869910 8.012779 7.153190 9.224866 8.484507 9.407644 3.790129 2.590975 3.922026 2.854192 5.193378 3.756299 3.771160 2.603620 3.196032 3.821779 1.786630 0.000000 4.147446 4.680365 11.272967 11.015943 10.489316 2.222450 2.900616 2.856957 4.345853 2.717608 3.511818 1.104910 4.958669 5.408138 4.866884 6.288286 7.297008 6.862245 8.624537 8.257922 9.021105 3.884552 3.324877 2.954514 2.320444 4.652635 3.034897 2.542718 3.818741 3.783355 4.384396 1.787561 1.785844 0.000000 5.676123 5.855693 10.231507 10.090663 9.594117 4.380318 2.908659 2.915447 2.207453 5.460626 4.913188 4.955199 1.106174 2.817807 5.848202 6.537671 7.169651 6.952775 8.097854 7.905231 8.411781 3.042922 2.339113 3.911155 3.283936 3.095046 6.441151 5.544942 4.598473 5.993400 4.958672 6.003763 4.573229 5.127204 0.000000 6.800752 6.385396 10.777676 10.979369 10.330224 5.703652 4.195704 3.541843 2.199354 6.567884 6.500537 6.127733 1.106094 2.810142 6.675475 7.372188 7.720564 8.022930 8.646056 8.918642 9.184677 4.338301 3.888670 4.345769 3.784575 2.481823 7.607001 6.380243 6.279590 7.558456 6.563393 7.227592 5.802063 6.010296 1.782546 0.000000 6.364736 6.254975 11.528046 11.535031 10.943745 4.712739 3.437066 2.801366 2.206311 5.771899 5.587920 4.762033 1.106757 3.524011 6.531511 7.499614 8.100829 8.113224 9.189718 9.200797 9.671397 4.018006 2.977152 3.796109 2.576723 2.530245 6.697855 5.608805 5.272801 6.554865 5.934719 5.841072 4.286852 4.625914 1.789338 1.788638 0.000000 4.239573 2.986297 7.609691 8.145426 7.262188 4.635866 3.460955 2.784878 2.203001 4.550003 5.651215 5.623170 3.521420 1.106173 3.470947 4.041683 4.095408 5.089111 5.163541 5.986595 5.993977 3.020093 4.157695 2.527130 3.771502 2.531223 5.628391 4.166487 6.100538 6.550046 5.402627 6.559995 6.003609 5.406715 3.831355 3.831528 4.380377 0.000000 5.737480 4.768635 8.455884 8.997274 8.176791 5.678430 4.220934 3.538638 2.198636 5.975965 6.550369 6.558454 2.817877 1.106106 5.133377 5.533166 5.521164 6.379603 6.349541 7.112637 7.078372 3.841160 4.505306 3.754164 4.344204 2.471719 7.079752 5.686395 6.731041 7.572342 6.302092 7.596796 6.660184 6.392676 3.183248 2.622008 3.833582 1.791126 0.000000 4.357896 4.048139 7.739161 7.878404 7.216057 4.359841 2.952051 2.924365 2.208267 4.748922 4.985316 5.494469 2.808728 1.106312 4.010864 4.364293 4.722862 4.967162 5.577651 5.786777 6.036318 2.278806 3.263685 3.259048 3.930077 3.093406 5.826543 4.750242 5.200968 6.019884 4.609226 6.459992 5.634406 5.589271 2.620265 3.155651 3.831747 1.790504 1.781564 0.000000 4.030998 2.526673 4.859438 5.785264 4.676178 6.060568 5.699453 5.579124 5.729916 5.081188 6.760296 7.282940 7.080571 4.672825 2.668163 2.167815 1.094223 3.441586 2.182688 3.932808 3.426139 4.980370 6.672036 4.812692 6.554150 6.014843 5.752062 4.809496 7.628244 7.265855 6.210885 7.817798 8.061832 7.163361 7.150493 7.480500 7.887617 3.686521 5.187691 4.705368 0.000000 2.398116 4.017538 5.781953 4.850602 4.671118 4.377710 4.695595 5.726171 6.452462 3.786608 3.997874 5.832772 7.273885 5.815607 2.764017 2.172705 3.444083 1.092597 3.934957 2.178137 3.424107 3.902247 5.358981 5.480941 6.606064 7.295729 4.037471 4.517724 4.877400 4.214933 3.090964 6.016751 6.495783 6.373808 6.771444 8.028796 7.919336 5.452571 6.706423 5.135965 4.331328 0.000000 5.829692 4.963795 2.428793 3.973587 2.692551 8.035523 7.644667 7.772307 7.728743 7.153007 8.378567 9.419418 8.876279 6.408541 4.689217 3.453905 2.191272 3.934899 1.092812 3.453583 2.170787 6.718182 8.479529 7.165415 8.823686 8.123704 7.724037 7.117271 9.202066 8.853756 7.581472 9.903005 10.139945 9.466243 8.763770 9.134253 9.815642 5.617290 6.691532 6.173042 2.550562 5.027428 0.000000 4.839058 5.860199 3.970505 2.424721 2.689549 6.847790 6.921089 7.871970 8.272912 6.292209 6.353622 8.340924 9.025118 7.279131 4.738865 3.452456 3.931277 2.191332 3.453032 1.092811 2.169762 5.955656 7.482534 7.624308 8.855518 9.107608 6.540431 6.916851 7.081687 6.576034 5.325472 8.544741 8.937165 8.876253 8.450841 9.582957 9.834622 6.901854 7.923209 6.502019 5.025314 2.543276 4.335305 0.000000 C16H23NO4 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 0 270.17549999999983 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,8,7,10,9,16,21,15,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:44OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s7;s8;s1s6;s6;s6;s9;s9;s1s2;s15;s16;s16;s17;s18;s5s19s20;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5078607 0.1310878 0.1185883 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= 14878 NPrTT= 75201 LenC2= 12660 LenP2D= 39589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.210453982986 -977.299050141197 -0.088596158211 -975.010966386503 2.288083754695 -977.592828020288 -2.581861633786 -977.646717585735 -0.053889565447 -977.549485017660 0.097232568075 -977.794057436348 -0.244572418688 -977.789210127171 0.004847309177 -977.804258835490 -0.015048708319 -977.831259118953 -0.027000283463 -977.831356037134 -0.000096918181 -977.831393646171 -0.000037609037 -977.831346001146 0.000047645025 -977.831343090057 0.000002911089 -977.831347404983 -0.000004314926 -977.831345670125 0.000001734858 -977.831348888549 -0.000003218424 -977.831349951540 -0.000001062991 -977.831349963544 -0.000000012004 -977.831349963841 -0.000000000296 -977.831349963906 -0.000000000065 -977.831349964 21 9.730480246357e+02 -5.628604626964e+03 2.003451745946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 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= 740000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.89D+02 1.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 4.01D+02 5.32D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 8.88D-01 9.74D-02. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.68D-04 3.11D-03. 71 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 7.56D-08 2.75D-05. 11 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.45D-11 5.59D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.23D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 612 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.410 -24.189 179.244 19.403 25.548 157.786 433.495 -50.938 347.034 54.276 115.859 337.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6306.100S Fri Mar 9 17:58:58 2018 -18.82184 -18.80972 -18.80966 -18.77754 -14.22010 -10.04893 -9.99026 -9.96036 -9.96030 -9.95017 -9.94992 -9.94716 -9.94607 -9.92796 -9.89930 -9.89462 -9.89271 -9.88948 -9.88592 -9.87868 -9.87588 -1.11911 -1.02289 -0.96395 -0.94718 -0.83099 -0.76662 -0.75606 -0.72226 -0.71926 -0.68184 -0.65074 -0.63981 -0.62677 -0.60841 -0.59013 -0.57464 -0.56830 -0.53541 -0.51023 -0.49611 -0.48716 -0.47770 -0.47527 -0.46318 -0.44160 -0.43635 -0.43204 -0.42673 -0.41550 -0.41300 -0.40258 -0.39724 -0.39294 -0.38098 -0.37904 -0.36685 -0.36319 -0.35619 -0.34812 -0.34400 -0.34134 -0.32757 -0.32291 -0.31696 -0.31494 -0.30242 -0.29488 -0.29359 -0.27895 -0.27506 -0.27174 -0.27007 -0.26669 -0.26533 -0.26210 -0.26179 -0.24923 -0.24658 -0.15183 -0.09512 -0.07586 -0.01451 0.03277 0.05018 0.06455 0.07863 0.08153 0.08924 0.09577 0.09860 0.10319 0.10958 0.11729 0.12317 0.12534 0.12785 0.13136 0.13300 0.14042 0.14122 0.14588 0.15183 0.15297 0.15996 0.16274 0.16608 0.17169 0.17360 0.17798 0.18634 0.18949 0.19260 0.19598 0.20185 0.20793 0.20918 0.21576 0.21996 0.23379 0.23617 0.24116 0.24608 0.25242 0.25862 0.26632 0.27231 0.28228 0.28517 0.28938 0.29960 0.30310 0.30521 0.30723 0.31305 0.32391 0.32613 0.32883 0.33174 0.33650 0.34075 0.34929 0.35095 0.36409 0.36661 0.37472 0.38003 0.38122 0.38909 0.39691 0.40124 0.40836 0.41051 0.42019 0.42688 0.43826 0.45102 0.45326 0.46038 0.46984 0.47417 0.48362 0.48755 0.50454 0.51613 0.53080 0.53472 0.54303 0.55508 0.55899 0.57108 0.58318 0.59030 0.60410 0.62582 0.62605 0.64053 0.66361 0.67161 0.67898 0.68752 0.72376 0.73505 0.77313 0.77499 0.79012 0.81478 0.82179 0.83758 0.84701 0.88007 0.88284 0.89342 0.92553 0.93249 0.94055 0.94548 0.96293 0.97824 0.98574 1.00730 1.01144 1.02694 1.03104 1.05480 1.06019 1.06929 1.08393 1.09014 1.10103 1.11157 1.12549 1.13211 1.14210 1.16142 1.18194 1.19539 1.19574 1.23095 1.23420 1.25809 1.26650 1.28046 1.29527 1.30979 1.33926 1.36349 1.37532 1.38755 1.44890 1.47672 1.53597 1.71987 1.73437 1.79716 22.23676 22.45562 22.46426 22.52827 22.53847 22.55190 22.60497 22.62286 22.63651 22.63797 22.64033 22.67140 22.68647 22.69054 22.70177 22.74180 31.33231 41.43952 41.51220 41.54468 41.55998 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 44 O O O O N 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 H H H -0.291422 -0.252666 -0.200388 -0.201530 0.027725 0.336131 -0.445188 -0.431165 -0.029337 -0.358651 -0.727701 -0.748811 -0.720367 -0.721343 0.210359 0.245521 -0.323111 -0.313689 -0.352194 -0.345000 0.388167 0.212257 0.210456 0.228828 0.204548 0.198919 0.220467 0.247243 0.214876 0.206685 0.227013 0.209900 0.222357 0.226000 0.213554 0.212246 0.210431 0.230212 0.210418 0.204236 0.282098 0.281062 0.291267 0.289588 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 O O O O N C C C C C C C C C C C C C C C C -0.291422 -0.252666 -0.200388 -0.201530 0.027725 0.336131 -0.022475 0.002212 0.169582 0.109059 -0.079127 -0.090555 -0.084136 -0.076478 0.210359 0.245521 -0.041012 -0.032627 -0.060927 -0.055412 0.388167 0.00000 2.01246494e+00 -6.89542003e-01 3.21455668e-02 2.69410357e+02 -2.41894934e+01 1.79244461e+02 1.94030274e+01 2.55479731e+01 1.57786402e+02 -12.7662 -9.3770 -1.4290 -0.0009 -0.0008 -0.0007 10.9269 19.0587 31.2586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7882 18.9927 31.0994 37.0288 57.3096 66.5424 75.9806 88.4927 115.3263 138.4245 149.4303 185.8201 198.9033 209.7687 219.8990 230.7198 236.2933 246.1328 251.5265 274.7566 286.6360 324.3818 345.7702 358.3971 369.9022 384.8072 409.8064 438.2783 456.7202 457.4631 487.0526 509.7016 531.5366 548.7880 623.4156 650.8174 675.6220 683.7666 746.8233 755.8224 762.8818 774.5910 791.9340 803.7650 864.8560 886.6837 889.6318 904.5699 908.0033 922.2094 935.8197 939.9112 955.0770 960.5262 991.8652 1004.6913 1005.3961 1012.5974 1020.2032 1025.5859 1062.1144 1089.6550 1094.6129 1109.2897 1121.4131 1173.2923 1176.2314 1191.6149 1192.2974 1211.8476 1214.1193 1243.0109 1254.5408 1281.9044 1287.9725 1292.6084 1303.7636 1328.4853 1341.0875 1350.8193 1367.6784 1368.8713 1375.2138 1378.7891 1392.7441 1396.9764 1405.6021 1413.4268 1455.3472 1460.5394 1465.7034 1467.6777 1470.0286 1474.8855 1476.5545 1477.0584 1480.0436 1484.2127 1490.1016 1493.7658 1589.3099 1609.2788 1619.8093 2953.8689 2966.9390 2968.4783 2972.5385 2973.9048 2976.0279 2977.0266 3012.9414 3020.1991 3038.7833 3060.2849 3063.7177 3064.5104 3067.7944 3069.1890 3069.7343 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