Gaussian 09 GINC-KIMIK2033 CBGUSER 000223218 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:22,17,18,19,20,21,15,16,12,13,9,10,11,6,7,8,14,4,5,1,3,2/E:(2,3,4,5)(9,10)(11,12)(14,15)(18,19)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:50OOO1NNC3C3C3CCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s4s6;s5s7;;s6s11;s7s11;s2s3s11;;s2s15;s4;s4;s5;s5;s15;s21;s9;s9;s10;s10;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20713.inp" -scrdir="/scratch/" chk=000223218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223218 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 13 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 47 14 16 14 9 17 18 10 19 20 8 9 12 8 10 13 23 24 25 26 12 13 14 27 28 16 21 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 22 45 46 48 49 50 1.3564 1.0398 1.3798 1.4604 1.2138 1.5028 1.4933 1.4942 1.5043 1.4933 1.4931 1.4188 1.5072 1.3925 1.4173 1.5076 1.3953 1.1151 1.1156 1.1129 1.1167 1.4067 1.4038 1.4735 1.0983 1.0948 1.5256 1.533 1.1101 1.1081 1.104 1.1045 1.1027 1.0994 1.101 1.1019 1.0995 1.1017 1.1042 1.0999 1.1015 1.1004 1.1022 1.1026 1.5268 1.1084 1.1079 1.0965 1.0957 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 14 9 9 17 10 10 19 8 8 9 8 8 10 1 1 6 4 4 4 6 6 23 5 5 5 7 7 25 12 12 13 6 6 11 7 7 11 2 2 3 16 16 16 21 21 29 2 2 2 15 15 31 4 4 4 33 33 34 4 4 4 36 36 37 5 5 5 39 39 40 5 5 5 42 42 43 15 15 15 22 22 45 21 21 21 48 48 49 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 22 22 22 22 22 47 16 17 18 18 19 20 20 9 12 12 10 13 13 6 7 7 6 23 24 23 24 24 7 25 26 25 26 26 13 14 14 11 27 27 11 28 28 3 11 11 21 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 48 49 50 49 50 50 111.7096 117.7311 110.8855 109.9432 110.2414 111.1372 110.7545 110.7318 119.9302 118.7311 121.3327 122.3003 118.3133 119.3151 115.459 123.0535 121.4871 110.4198 108.228 113.0573 108.4285 110.0869 106.4269 110.7835 112.5015 108.3695 110.539 108.2292 106.2015 120.4082 121.706 117.8856 120.3244 119.8136 119.8566 120.7125 120.4865 118.8002 121.0915 110.875 128.0305 111.1718 109.4328 109.6721 110.34 110.5448 105.5224 109.005 109.0782 101.0453 112.724 113.3772 110.8988 108.8605 114.9027 108.9087 108.1136 107.2236 108.5675 108.843 115.0431 109.012 108.2298 106.9131 108.5004 109.236 114.5411 109.1647 107.8744 107.4205 108.3691 114.5908 109.4199 109.1685 108.2942 107.9668 107.138 111.493 109.8425 110.0083 109.6189 109.6613 106.0705 111.5503 111.1975 111.6425 107.4192 107.3225 107.4811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 47 47 16 16 14 14 14 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 9 9 12 12 8 8 8 12 12 12 8 8 9 9 10 10 13 13 8 8 8 13 13 13 8 8 10 10 13 13 14 14 12 12 14 14 12 12 13 13 21 21 21 29 29 29 30 30 30 16 16 16 29 29 29 30 30 30 15 15 15 45 45 45 46 46 46 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 8 8 14 14 16 16 16 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 7 3 11 15 31 32 6 23 24 6 23 24 33 34 35 33 34 35 36 37 38 36 37 38 7 25 26 7 25 26 39 40 41 39 40 41 42 43 44 42 43 44 1 7 1 7 4 23 24 4 23 24 11 27 11 27 1 6 1 6 5 25 26 5 25 26 11 28 11 28 6 27 6 27 7 28 7 28 2 3 2 3 2 31 32 2 31 32 2 31 32 22 45 46 22 45 46 22 45 46 48 49 50 48 49 50 48 49 50 -170.3168 9.9223 -1.748 178.8384 -81.9545 41.5106 158.3882 -69.8411 171.6208 53.9908 167.9923 49.4542 -68.1758 59.2301 -62.1565 175.8305 -178.7774 59.8361 -62.1769 -178.1465 60.2331 -61.8691 59.3055 -62.3149 175.5829 -72.7672 51.5245 168.6396 163.7027 -72.0056 45.1095 55.5781 -65.5323 172.7694 179.1212 58.0108 -63.6875 60.9505 -60.8774 -177.8358 -62.8127 175.3594 58.401 -1.832 177.9331 179.0504 -1.1845 137.4146 -104.1698 11.8852 -43.4913 74.9243 -169.0207 -0.1372 -179.2998 -179.2419 1.5955 4.6667 -175.0803 -178.4282 1.8248 -38.6144 -164.0177 80.0637 144.5104 19.1072 -96.8115 -1.1569 179.1633 175.843 -3.8368 0.7872 179.9495 -179.3369 -0.1746 -0.1202 179.565 179.9993 -0.3156 -4.8673 175.7701 175.0116 -4.3509 -169.8486 68.8835 -58.1556 68.0169 -53.2511 179.7099 -47.292 -168.5599 64.401 -179.6328 -57.9155 58.4821 -58.0261 63.6912 -179.9112 58.3159 -179.9668 -63.5692 59.9831 179.876 -60.0902 -61.8636 58.0293 178.0631 -177.9314 -58.0385 61.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 14695 LenP2D= 44576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.80D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00321 0.00365 0.00412 0.00445 0.00454 0.00459 0.00460 0.00658 0.00825 0.00860 0.01106 0.01262 0.01511 0.01661 0.01749 0.01857 0.01964 0.01977 0.02045 0.02058 0.02096 0.02143 0.02330 0.02362 0.03560 0.03635 0.04771 0.04834 0.04853 0.04993 0.05082 0.05503 0.05573 0.05622 0.05908 0.06244 0.06527 0.06814 0.06908 0.07021 0.07076 0.07199 0.07292 0.07337 0.07363 0.08177 0.08288 0.08609 0.09982 0.10560 0.11734 0.12074 0.12155 0.12575 0.13751 0.13840 0.15264 0.15860 0.15933 0.15993 0.15999 0.16000 0.16000 0.16001 0.16001 0.16005 0.16017 0.16027 0.16038 0.16067 0.16141 0.16222 0.16612 0.17282 0.17678 0.17789 0.18658 0.20711 0.21358 0.21570 0.21869 0.22131 0.23109 0.23595 0.23701 0.24319 0.24516 0.24655 0.25077 0.25497 0.26299 0.27799 0.29049 0.29429 0.29890 0.30446 0.30691 0.31773 0.31904 0.32020 0.32114 0.32308 0.32358 0.32420 0.32656 0.32772 0.32816 0.32886 0.32947 0.33193 0.33234 0.33319 0.33325 0.33415 0.33448 0.33463 0.33475 0.33509 0.33539 0.33625 0.33663 0.33709 0.33737 0.33824 0.34009 0.34050 0.34101 0.34179 0.34229 0.34553 0.36246 0.38350 0.39599 0.40512 0.42627 0.44272 0.44805 0.45801 0.47666 0.51632 0.71006 0.88399 1.13924 RFO step: Lambda=-6.49732283D-08. 1 2 0.00120845 0.00000059 0.00000028 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 R45 R46 R47 R48 R49 R50 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D110 2.62027 2.03418 2.65343 2.81471 2.38382 2.80043 2.79116 2.78752 2.85221 2.81621 2.80762 2.69333 2.87938 2.65933 2.71229 2.87635 2.65141 2.09519 2.11095 2.09993 2.09505 2.68452 2.68284 2.80074 2.06662 2.07214 2.90113 2.92367 2.09045 2.09302 2.08890 2.08490 2.08508 2.11706 2.08781 2.08845 2.11737 2.08775 2.08314 2.10023 2.08487 2.10149 2.08518 2.08488 2.91778 2.09544 2.09640 2.09004 2.08895 2.09064 1.83433 2.02667 1.96423 1.96360 1.95514 1.95347 1.95812 1.95426 2.08322 2.07025 2.12949 2.07475 2.08122 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0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00013 0.00001 0.00001 -0.00003 -0.00005 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00007 0.00003 0.00015 0.00008 0.00011 0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00014 0.00004 0.00010 0.00008 -0.00002 -0.00006 0.00014 -0.00005 0.00005 -0.00006 -0.00002 -0.00009 -0.00007 -0.00001 -0.00008 0.00008 0.00004 0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 0.00012 -0.00009 -0.00003 0.00013 -0.00012 0.00009 -0.00005 0.00004 -0.00010 -0.00026 0.00003 0.00006 -0.00003 0.00019 0.00001 0.00003 0.00005 0.00005 -0.00003 -0.00008 -0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00003 0.00005 -0.00002 -0.00002 -0.00005 0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00007 -0.00003 -0.00001 -0.00002 0.00024 0.00039 0.00043 -0.00006 -0.00012 -0.00031 -0.00025 -0.00084 -0.00081 -0.00071 -0.00117 -0.00115 -0.00104 -0.00007 -0.00009 -0.00012 0.00025 0.00024 0.00020 0.00028 0.00028 0.00024 -0.00008 -0.00008 -0.00012 -0.00025 -0.00021 -0.00021 -0.00024 -0.00019 -0.00020 -0.00007 -0.00008 -0.00010 -0.00010 -0.00011 -0.00014 -0.00005 -0.00006 -0.00003 -0.00005 -0.00007 -0.00003 -0.00004 -0.00019 -0.00004 -0.00019 0.00039 0.00038 0.00023 0.00039 0.00038 0.00023 0.00000 0.00012 0.00000 0.00011 0.00003 0.00018 0.00009 0.00024 -0.00022 -0.00022 -0.00034 -0.00029 -0.00028 -0.00040 -0.00010 -0.00006 -0.00005 0.00000 0.00013 0.00002 0.00023 0.00011 -0.00008 -0.00013 -0.00017 -0.00022 0.00056 0.00006 0.00066 0.00015 -0.00126 -0.00110 -0.00123 -0.00119 -0.00103 -0.00116 -0.00105 -0.00089 -0.00102 -0.00010 -0.00013 -0.00015 -0.00021 -0.00023 -0.00025 -0.00034 -0.00036 -0.00038 -0.00005 -0.00010 -0.00009 0.00001 -0.00004 -0.00003 0.00001 -0.00003 -0.00003 2.62017 2.03448 2.65331 2.81473 2.38375 2.80029 2.79104 2.78736 2.85229 2.81622 2.80764 2.69335 2.87942 2.65932 2.71235 2.87631 2.65139 2.09519 2.11096 2.09992 2.09506 2.68449 2.68285 2.80087 2.06662 2.07215 2.90110 2.92362 2.09050 2.09303 2.08891 2.08488 2.08509 2.11708 2.08784 2.08847 2.11739 2.08778 2.08314 2.10022 2.08487 2.10148 2.08518 2.08487 2.91771 2.09544 2.09641 2.09006 2.08896 2.09066 1.83426 2.02669 1.96438 1.96368 1.95524 1.95350 1.95808 1.95426 2.08319 2.07026 2.12950 2.07461 2.08127 2.12535 2.08680 2.08919 2.10720 1.97555 1.87932 1.96548 1.89581 1.89644 1.84554 1.94424 1.93950 1.85182 1.93654 1.91240 1.87603 2.08416 2.14163 2.05739 2.11730 2.06480 2.10100 2.10578 2.11059 2.06676 2.13616 1.95974 2.18728 1.95206 1.90153 1.90522 1.91389 1.91453 1.87494 1.93858 1.90032 1.81318 1.93450 1.94864 1.92474 1.91681 1.97108 1.91390 1.88499 1.88658 1.88835 1.91114 1.98248 1.91667 1.88032 1.88531 1.88521 1.90810 1.94990 1.91067 1.89656 1.89629 1.90155 1.95610 1.91366 1.91080 1.89704 1.89254 1.89253 1.96059 1.90936 1.91157 1.91021 1.91085 1.85847 1.93548 1.94456 1.93685 1.88254 1.87909 1.88274 -2.89986 0.23942 -0.03081 3.11309 -1.49651 0.63843 2.68936 -1.26693 2.92054 0.89280 2.78728 0.69157 -1.33617 0.97937 -1.12575 3.05008 -3.07040 1.10767 -0.99969 -3.06260 1.11783 -0.99519 0.98679 -1.11596 3.05420 -1.25624 0.91279 2.94682 2.81295 -1.30121 0.73282 0.92274 -1.17717 2.99811 3.13880 1.03888 -1.06902 1.07610 -1.03219 -3.10640 -1.13748 3.03740 0.96320 -0.03694 3.10699 3.12698 -0.01227 2.74426 -1.45265 0.54713 -0.42045 1.66583 -2.61758 -0.01107 -3.13868 -3.12971 0.02587 0.09781 -3.04612 -3.10984 0.02941 -0.66710 -2.83779 1.37657 2.54230 0.37161 -1.69721 -0.02328 3.12980 3.05026 -0.07985 0.01715 -3.13872 -3.11966 0.00766 0.00050 3.13089 3.13754 -0.01525 -0.00314 3.14084 -3.14002 0.00396 -3.07318 1.09502 -1.05825 1.09139 -1.02360 3.10632 -0.95124 -3.06623 1.06369 3.14119 -1.01702 1.01385 -1.03053 1.09445 3.12532 1.02462 -3.13358 -1.10272 1.04917 -3.13687 -1.03853 -1.07532 1.02183 3.12017 -3.10627 -1.00911 1.08923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.004512 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095322e-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 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 13 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 47 14 16 14 9 17 18 10 19 20 8 9 12 8 10 13 23 24 25 26 12 13 14 27 28 16 21 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 22 45 46 48 49 50 1.3866 1.0764 1.4041 1.4895 1.2615 1.4819 1.477 1.4751 1.5093 1.4903 1.4857 1.4253 1.5237 1.4073 1.4353 1.5221 1.4031 1.1087 1.1171 1.1112 1.1087 1.4206 1.4197 1.4821 1.0936 1.0965 1.5352 1.5471 1.1062 1.1076 1.1054 1.1033 1.1034 1.1203 1.1048 1.1052 1.1205 1.1048 1.1024 1.1114 1.1033 1.1121 1.1034 1.1033 1.544 1.1089 1.1094 1.106 1.1054 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 14 9 9 17 10 10 19 8 8 9 8 8 10 1 1 6 4 4 4 6 6 23 5 5 5 7 7 25 12 12 13 6 6 11 7 7 11 2 2 3 16 16 16 21 21 29 2 2 2 15 15 31 4 4 4 33 33 34 4 4 4 36 36 37 5 5 5 39 39 40 5 5 5 42 42 43 15 15 15 22 22 45 21 21 21 48 48 49 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 22 22 22 22 22 47 16 17 18 18 19 20 20 9 12 12 10 13 13 6 7 7 6 23 24 23 24 24 7 25 26 25 26 26 13 14 14 11 27 27 11 28 28 3 11 11 21 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 48 49 50 49 50 50 105.0992 116.1195 112.542 112.5058 112.0211 111.9255 112.1917 111.9711 119.3595 118.6165 122.011 118.8745 119.2452 121.7677 119.5602 119.7027 120.737 113.1827 107.6799 112.6106 108.6253 108.659 105.7465 111.4009 111.1252 106.106 110.951 109.5699 107.4864 119.4125 122.7038 117.8831 121.3116 118.3067 120.3768 120.654 120.9254 118.4174 122.3864 112.29 125.3235 111.8372 108.9567 109.1557 109.6607 109.6919 107.4323 111.0876 108.8789 103.8839 110.8407 111.6377 110.2789 109.8236 112.9316 109.6558 108.0034 108.0977 108.1957 109.5005 113.5867 109.8143 107.7347 108.0238 108.0149 109.3267 111.7224 109.4735 108.6636 108.6501 108.9487 112.0791 109.6444 109.4815 108.6904 108.4321 108.4353 112.3342 109.4009 109.5218 109.4461 109.4827 106.4833 110.8941 111.4168 110.9695 107.8632 107.665 107.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 47 47 16 16 14 14 14 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 9 9 12 12 8 8 8 12 12 12 8 8 9 9 10 10 13 13 8 8 8 13 13 13 8 8 10 10 13 13 14 14 12 12 14 14 12 12 13 13 21 21 21 29 29 29 30 30 30 16 16 16 29 29 29 30 30 30 15 15 15 45 45 45 46 46 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 8 8 14 14 16 16 16 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 7 3 11 15 31 32 6 23 24 6 23 24 33 34 35 33 34 35 36 37 38 36 37 38 7 25 26 7 25 26 39 40 41 39 40 41 42 43 44 42 43 44 1 7 1 7 4 23 24 4 23 24 11 27 11 27 1 6 1 6 5 25 26 5 25 26 11 28 11 28 6 27 6 27 7 28 7 28 2 3 2 3 2 31 32 2 31 32 2 31 32 22 45 46 22 45 46 22 45 46 48 49 50 48 49 50 48 49 -166.1638 13.695 -1.7896 178.3706 -85.7371 36.5968 154.1031 -72.5419 167.3814 51.1942 159.7667 39.69 -76.4971 56.1176 -64.4959 174.7636 -175.9354 63.4511 -57.2894 -175.4902 64.0309 -57.0338 56.5435 -63.9353 174.9999 -71.9628 52.3107 168.8527 161.1838 -74.5427 41.9993 52.8735 -67.4426 171.7851 179.8461 59.53 -61.2423 61.6589 -59.1369 -177.982 -65.17 174.0342 55.1891 -2.1146 178.028 179.1651 -0.6923 157.2124 -83.252 31.3351 -24.1124 95.4232 -149.9897 -0.6346 -179.8397 -179.3192 1.4756 5.6028 -174.5401 -178.1862 1.671 -38.209 -162.5806 78.8912 145.6797 21.3081 -97.2201 -1.3278 179.3279 174.7695 -4.5748 0.9749 -179.8362 -178.7567 0.4321 0.0335 179.3939 179.778 -0.8616 -0.2124 179.9534 -179.9479 0.2179 -176.008 62.8026 -60.563 62.6003 -58.5891 178.0454 -54.4416 -175.6309 61.0035 179.9829 -58.2635 58.0976 -59.0329 62.7207 179.0818 58.726 -179.5204 -63.1593 60.1159 -179.7236 -59.498 -61.612 58.5485 178.7741 -177.9765 -57.8161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,17,18,19,20,21,15,16,12,13,9,10,11,6,7,8,14,4,5,1,3,2/E:(2,3,4,5)(9,10)(11,12)(14,15)(18,19)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:50OOO1NNC3C3C3CCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s4s6;s5s7;;s6s11;s7s11;s2s3s11;;s2s15;s4;s4;s5;s5;s15;s21;s9;s9;s10;s10;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.250447 0.000000 6.423237 2.259825 0.000000 4.019446 4.947393 6.409589 0.000000 2.717684 7.198056 6.473502 6.341420 0.000000 2.346769 4.100144 4.840359 2.471975 4.327109 0.000000 2.438350 4.781670 4.286945 4.855514 2.478955 2.474260 0.000000 1.356431 4.946969 5.077375 3.680994 2.934766 1.418768 1.417252 0.000000 2.755364 5.044419 6.177597 1.502818 5.268456 1.507204 3.846561 2.533462 0.000000 2.967470 6.123674 5.231579 6.197382 1.504311 3.865781 1.507586 2.562199 5.092298 0.000000 4.139103 2.350319 2.418324 4.279485 4.856178 2.428139 2.432776 2.784884 3.819654 3.804499 0.000000 3.621691 2.708131 3.659767 2.925941 5.108333 1.392471 2.828507 2.418928 2.528508 4.333902 1.406727 0.000000 3.679613 3.641775 2.893118 5.072868 3.696984 2.820396 1.395310 2.414813 4.327244 2.505903 1.403819 2.438996 0.000000 5.612426 1.379786 1.213786 5.238538 6.123010 3.787899 3.759206 4.257779 5.044117 4.966845 1.473517 2.515738 2.465141 0.000000 8.283725 2.431366 3.201842 6.586892 8.928414 6.188560 6.701875 6.991349 7.051064 7.930765 4.378669 4.842473 5.466514 3.136158 0.000000 7.704841 1.460415 2.698301 6.194227 8.518740 5.555311 6.127839 6.391867 6.435272 7.389958 3.715441 4.163743 4.887088 2.431445 1.525643 0.000000 4.153876 5.436647 6.623172 1.493350 6.105494 3.023651 4.960132 3.903090 2.467528 6.190068 4.608211 3.493299 5.230830 5.562204 6.725450 6.643045 0.000000 5.009438 6.115980 7.771649 1.494197 7.529222 3.780510 6.201758 4.928396 2.454163 7.483497 5.680406 4.288281 6.494664 6.575721 7.679489 7.255804 2.450859 0.000000 3.445542 7.288544 6.506907 6.428164 1.493287 4.711884 3.067270 3.514737 5.647796 2.472437 5.067580 5.362300 4.009099 6.219031 8.694140 8.541890 5.858671 7.679887 0.000000 3.860850 8.532446 7.636079 7.717617 1.493092 5.698593 3.782880 4.282309 6.558864 2.466604 6.189214 6.504588 4.938872 7.399565 10.275119 9.822037 7.511915 8.824020 2.457187 0.000000 9.804166 3.789896 4.454057 7.906418 10.435547 7.672573 8.207967 8.511338 8.461497 9.407460 5.872040 6.316918 6.941518 4.562255 1.532952 2.523266 8.064631 8.878799 10.180388 11.762351 0.000000 10.578175 4.954567 5.402169 8.605802 11.069634 8.532145 9.010871 9.325063 9.296601 10.160889 6.803062 7.244251 7.785579 5.580217 2.529033 3.882190 8.525008 9.577009 10.618532 12.407635 1.526771 0.000000 3.339079 5.209533 6.489605 2.133116 5.908214 2.139537 4.378002 3.140105 1.115070 5.593499 4.209982 2.924937 4.790686 5.337169 7.358454 6.548959 3.416968 2.595398 6.486448 7.099152 8.703579 9.671333 0.000000 2.262141 6.060101 6.991780 2.194604 4.911527 2.161297 4.030000 2.615174 1.115605 5.035922 4.585222 3.434314 4.815099 5.918819 8.037586 7.474706 2.725389 2.820302 5.318061 6.097430 9.475571 10.250084 1.786485 0.000000 4.023349 6.204687 4.926595 6.960806 2.186973 4.634717 2.165316 3.460111 5.974103 1.112882 4.013768 4.838313 2.613947 4.921200 7.785109 7.337301 6.867497 8.320749 2.703621 2.857936 9.207434 9.898635 6.501298 6.011922 0.000000 3.247545 6.532856 5.681379 6.651532 2.137468 4.255979 2.138483 2.992618 5.391766 1.116700 4.284994 4.763590 3.059940 5.418367 8.503101 7.788850 6.850517 7.840501 3.419377 2.583362 9.952250 10.823119 5.691524 5.319180 1.782981 0.000000 4.504472 2.354227 3.956794 2.668170 6.179370 2.160082 3.926720 3.419637 2.742921 5.431823 2.173348 1.098297 3.431725 2.744484 4.392744 3.699821 3.430823 3.875800 6.371398 7.585064 5.777942 6.742083 2.972716 3.806146 5.912423 5.835011 0.000000 4.593597 3.990932 2.575786 6.129095 4.029538 3.914814 2.166906 3.417697 5.421777 2.715383 2.156415 3.421551 1.094802 2.642789 5.526566 5.012735 6.219103 7.563564 4.267550 5.087135 6.918389 7.725732 5.860668 5.892889 2.365018 3.231768 4.321258 0.000000 8.110294 2.745883 2.692412 6.881346 8.426370 6.204166 6.334280 6.806748 7.230796 7.434989 4.192786 4.908248 5.059517 2.937971 1.110096 2.164908 6.860932 8.104864 8.100394 9.727739 2.182947 2.770740 7.646570 8.138593 7.161669 8.072760 4.694071 4.956445 0.000000 7.948672 2.584182 3.756086 5.871094 8.784770 5.818292 6.625008 6.728223 6.524025 7.932848 4.360321 4.555305 5.526586 3.399076 1.108092 2.166485 5.906328 6.911081 8.467762 10.195926 2.184046 2.775384 6.908675 7.491761 7.892023 8.575389 3.996604 5.761830 1.765945 0.000000 8.086732 2.098982 2.447276 7.026283 8.665765 6.074454 6.290703 6.746512 7.084924 7.416600 4.000159 4.702887 4.971988 2.596101 2.201772 1.104036 7.508811 8.127808 8.770576 9.873636 2.882785 4.277105 7.145320 8.096157 7.254476 7.728105 4.417845 4.893579 2.499281 3.100795 0.000000 8.073979 1.992670 3.695109 6.150417 9.175796 5.818697 6.736852 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9.364936 9.715822 9.899252 6.833248 7.513378 7.602067 5.612211 2.832807 4.256151 8.655517 10.349978 10.281833 12.110742 2.196660 1.106003 10.437340 10.393056 9.545428 10.632768 7.240370 7.373985 2.619464 3.169312 4.471473 4.825357 7.833053 9.496432 8.392040 10.122154 11.195902 10.806007 9.350214 10.194863 11.078986 12.096503 12.611693 12.796060 2.541410 3.106511 10.909952 0.000000 11.907114 5.999814 6.407297 9.987767 12.274829 9.837711 10.172456 10.592117 10.660069 11.315109 7.966941 8.518071 8.896599 6.661431 3.532936 4.749529 9.535954 10.980757 11.853137 13.610913 2.202825 1.105423 11.293725 11.431717 11.027044 11.972487 8.063740 8.728018 3.822728 3.819704 4.962948 4.955640 8.851795 10.447231 9.119209 10.614609 11.895967 11.370433 10.898584 11.833259 12.654533 13.645472 14.037963 14.322439 2.529253 2.525443 12.266124 1.787528 0.000000 10.730510 5.202423 5.974339 8.590599 11.263266 8.654099 9.225573 9.479732 9.355539 10.448706 7.063277 7.419886 8.067343 5.951902 2.829229 4.254154 7.992791 9.572689 10.763473 12.663330 2.197855 1.106321 10.073273 10.059429 10.271943 11.180147 6.916362 8.073753 3.165513 2.613261 4.823774 4.481861 7.333350 8.851629 7.523282 9.175990 10.424116 10.073994 9.746552 10.845754 11.475816 12.797305 13.132387 13.286971 3.106810 2.548731 11.140178 1.785999 1.787912 0.000000 0.3189075 0.1328036 0.1027262 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= 262 263 263 263 263 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 14574 LenP2D= 44129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.02D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.010638407548 -998.170389375277 -0.159750967729 -998.334419271493 -0.164029896216 -997.109858788503 1.224560482990 -998.312366486884 -1.202507698381 -998.458537084247 -0.146170597363 -998.458812305596 -0.000275221350 -998.459244109126 -0.000431803529 -998.459325241237 -0.000081132111 -998.459330632294 -0.000005391057 -998.459440527679 -0.000109895385 -998.459440646835 -0.000000119156 -998.459440810063 -0.000000163229 -998.459440968916 -0.000000158853 -998.459440994395 -0.000000025479 -998.459440995399 -0.000000001004 -998.459440995530 -0.000000000131 -998.459440995543 -0.000000000013 -998.459440996 18 9.941354200208e+02 -6.010720079430e+03 2.176953363334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34114855e+00 1.10299038e-01 -6.49833423e-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 45 46 47 48 49 50 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040527173 -0.004076324 -0.003496223 -0.005076112 -0.019280165 0.008144598 0.009889940 0.068524457 -0.016566757 -0.013248130 -0.010495205 -0.000035816 -0.005714154 0.011298007 -0.000575443 -0.003332208 0.000618780 -0.000420201 0.002947253 0.007248323 -0.002992285 0.011282324 0.000373366 0.002292112 0.004228456 -0.005753495 0.001996046 -0.006446899 -0.003890028 0.006357465 0.006035352 0.005288741 -0.000430537 0.009029962 -0.005151445 0.003735241 0.001345209 0.004556423 -0.001513528 -0.013174579 -0.049492197 0.012003677 0.000662119 0.002957562 -0.001880464 -0.000801983 -0.004999412 0.002226176 0.013153715 0.007929925 0.006232674 0.014798606 0.009421220 0.001022942 0.001506978 -0.014119322 0.003509281 -0.003676358 -0.011953295 0.003493426 0.001712095 0.000973930 0.001680172 0.004995000 0.000898917 -0.002215287 0.001424449 -0.002039746 -0.003983033 0.002536026 -0.000258339 -0.000893371 -0.000717208 -0.000591248 -0.001863640 -0.002756262 -0.001656174 -0.005338415 -0.003893506 0.001543547 -0.001522148 0.000664366 0.001035304 -0.000268358 0.001729098 0.000233913 0.002782731 0.001412367 -0.001526982 0.002906881 0.002899003 0.001265214 -0.000780372 0.006991606 0.003106398 -0.001642214 -0.000428308 0.000920691 -0.000190871 -0.010254986 -0.004769366 -0.000434776 0.001579180 -0.002192997 -0.000772372 0.000972623 -0.001462588 -0.001910340 -0.010429272 -0.002937772 -0.002566551 -0.000874727 0.000353630 0.002609407 -0.000129477 0.000429745 0.000681371 -0.000147182 0.008905473 0.000066569 -0.001833582 -0.000450922 -0.000609189 0.004003764 0.006840873 -0.003130141 0.000552611 0.000479722 0.001725620 -0.000448571 -0.000453688 -0.001511680 -0.000391039 0.000605008 0.000065809 -0.000344584 -0.000999263 0.000502450 0.016158524 0.003451363 -0.001003811 -0.002979145 0.004640960 -0.002997112 0.006771426 0.000759803 -0.000402655 -0.001656608 -0.006111324 -0.002087058 0.068524457 0.009336399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.475878995297 -998.475889319179 -0.000010323882 -998.475888206120 0.000001113059 -998.475889514734 -0.000001308614 -998.475889547746 -0.000000033012 -998.475889549602 -0.000000001856 -998.475889550110 -0.000000000507 -998.475889550154 -0.000000000045 -998.475889550150 0.000000000005 -998.475889550 9 9.934821069739e+02 -5.973667571732e+03 2.158796304807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783397 -18.752165 -18.736033 -14.040725 -13.980286 -10.006778 -9.956164 -9.946984 -9.939132 -9.937569 -9.933607 -9.911081 -9.909609 -9.903679 -9.901985 -9.901938 -9.900214 -9.898186 -9.892753 -9.890285 -9.885435 -9.878364 -0.982371 -0.939308 -0.904956 -0.869094 -0.826893 -0.771920 -0.717152 -0.708054 -0.688063 -0.664750 -0.655103 -0.637131 -0.626110 -0.616790 -0.584982 -0.564621 -0.550094 -0.541117 -0.517354 -0.508812 -0.479859 -0.471615 -0.458082 -0.448064 -0.436282 -0.426949 -0.421902 -0.409680 -0.406609 -0.398045 -0.395080 -0.388869 -0.384941 -0.375178 -0.371266 -0.369574 -0.362677 -0.357460 -0.355333 -0.349325 -0.345163 -0.342857 -0.337805 -0.332800 -0.328832 -0.320320 -0.316237 -0.312447 -0.307345 -0.304258 -0.298863 -0.290559 -0.285680 -0.277879 -0.272302 -0.268046 -0.233371 -0.214611 -0.210879 -0.207877 -0.182730 -0.151359 -0.060684 -0.031454 0.022002 0.050271 0.063262 0.079044 0.085726 0.086109 0.093283 0.096280 0.100315 0.109243 0.110219 0.116910 0.118174 0.120551 0.131525 0.133361 0.135900 0.140816 0.144844 0.147273 0.149566 0.156247 0.158659 0.163948 0.165717 0.171481 0.174930 0.176198 0.178014 0.181014 0.181361 0.188035 0.191838 0.193244 0.202637 0.205966 0.209550 0.212438 0.215583 0.220301 0.220939 0.229314 0.237563 0.239081 0.242673 0.245737 0.258104 0.261256 0.266792 0.273387 0.276218 0.280467 0.281490 0.286494 0.293223 0.296255 0.300483 0.306098 0.311193 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13231 0.85942 0.94326 0.90947 1.00744 1.22013 1.22069 0.24038 0.40313 0.48240 1.13239 0.85929 0.94788 0.90682 0.98332 1.17874 1.25399 0.18787 0.36258 0.46827 1.13251 0.85919 0.97158 0.86032 1.28673 1.05355 1.03989 0.43666 0.23953 0.39531 1.15939 0.83096 0.83162 0.72574 1.10251 0.94929 0.96007 0.30208 0.13610 0.10439 1.15941 0.83093 0.82036 0.77939 0.91776 1.14967 0.93813 0.11305 0.40819 0.12828 1.17434 0.81385 0.74933 0.41792 0.91352 0.89693 0.79190 -0.20590 -0.12951 0.22376 1.17428 0.81396 0.74234 0.39186 0.90890 0.88586 0.82517 -0.12058 -0.22560 0.25676 1.17445 0.81369 0.76471 0.43295 0.80684 0.93189 0.78884 0.04714 0.13320 0.19931 1.17429 0.81413 0.72688 0.68311 0.85580 0.84710 0.94389 0.12617 0.08340 0.22683 1.17433 0.81408 0.72668 0.69231 0.84588 0.90108 0.88626 0.11785 0.17124 0.17446 1.17428 0.81390 0.74590 0.45066 0.88266 0.92134 0.82815 -0.05676 -0.24135 0.23205 1.17437 0.81381 0.74878 0.62321 0.94548 0.92972 0.73598 0.18271 0.12021 0.21755 1.17437 0.81389 0.74738 0.61354 0.91488 0.94737 0.75321 0.16476 0.24115 0.22589 1.17461 0.81375 0.79950 0.26812 0.88535 0.82940 0.73372 0.09112 0.09589 0.17598 1.17429 0.81426 0.72796 0.60114 0.87008 0.92866 0.86639 0.08195 0.19180 0.09596 1.17444 0.81412 0.74811 0.62174 0.68344 0.96395 0.92789 0.03457 0.19062 0.13072 1.17429 0.81434 0.73309 0.69371 0.92704 0.95169 0.79684 0.21701 0.22590 0.09645 1.17430 0.81433 0.73461 0.68358 0.93579 0.82101 0.91525 0.21850 0.11861 0.19954 1.17428 0.81432 0.73299 0.69198 0.95187 0.94710 0.77758 0.21536 0.21796 0.07343 1.17429 0.81433 0.73467 0.68777 0.81281 0.90845 0.95399 0.10351 0.18114 0.22434 1.17430 0.81431 0.72353 0.61259 0.85818 0.91727 0.87560 0.09162 0.17961 0.10167 1.17426 0.81437 0.72516 0.68516 0.90986 0.91832 0.87108 0.21221 0.23187 0.14820 0.51175 0.26338 0.50821 0.26192 0.51204 0.25963 0.51098 0.24426 0.50696 0.17705 0.51100 0.21376 0.51166 0.25947 0.51186 0.28656 0.50988 0.26732 0.51594 0.26840 0.51338 0.23914 0.50866 0.30435 0.51371 0.26604 0.51338 0.26687 0.50929 0.30478 0.51368 0.25969 0.50999 0.22753 0.50942 0.27661 0.51200 0.25420 0.50959 0.27451 0.51194 0.24661 0.51175 0.25485 0.51337 0.28505 0.51407 0.29435 0.43077 0.15323 0.51068 0.27447 0.51136 0.27277 0.51072 0.27907 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 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418625 -0.281139 -0.275280 -0.102143 -0.245186 0.353867 0.347055 -0.093005 -0.481613 -0.504168 0.249184 -0.491826 -0.596436 0.132551 -0.352500 -0.289612 -0.630359 -0.615528 -0.596855 -0.595300 -0.348676 -0.690487 0.224873 0.229865 0.228332 0.244763 0.315994 0.275236 0.228871 0.201574 0.222800 0.215662 0.247477 0.186989 0.220253 0.219745 0.185933 0.226627 0.262477 0.213968 0.233808 0.215895 0.241455 0.233405 0.201573 0.191579 0.416005 0.214851 0.215866 0.210205 0.00000 -1.31400059e+00 2.75288704e-01 -8.51159188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3399 0.6997 -2.1634 4.0404 -107.7411 -130.3562 -131.2247 -17.9287 6.6999 -2.6033 15.3662 -7.2488 -8.1174 -17.9287 6.6999 -2.6033 -63.0433 2.0162 31.2273 -47.5323 80.3768 -12.5450 -25.3105 14.5639 7.8475 9.8073 -8890.3707 -3642.0507 -906.4543 -407.3602 179.4901 -230.6701 208.5712 7.4747 232.4558 -2200.2266 -1718.5545 -760.2243 60.4760 -17.8734 -51.5277 0 -998.4758896 4.551E-9 2.051E-5 11.4243909,-5.3893386,-6.0350523,-13.3295264,4.9812225,-1.935457 C01 [X(C17H28N2O3)] -1.3140006 0.2752887 -0.8511592 @ 0.000042963 0.000006053 0.000011292 -0.000044226 0.000002979 -0.000051194 -0.000025247 -0.000042331 -0.000017790 -0.000033856 -0.000024590 -0.000022455 0.000010528 -0.000012135 -0.000010241 0.000016375 0.000020511 0.000014920 0.000028403 0.000029096 0.000000650 -0.000062075 -0.000038532 -0.000010847 0.000039729 -0.000012947 0.000001674 0.000022283 0.000002962 0.000029045 -0.000053442 -0.000046828 -0.000007245 -0.000016445 0.000004938 0.000002543 0.000008384 -0.000000290 -0.000007469 0.000122180 0.000072506 0.000059185 0.000024388 -0.000005010 0.000027382 0.000008489 -0.000015093 0.000012114 -0.000002973 -0.000001797 0.000023491 -0.000000081 0.000042685 -0.000009715 -0.000001135 0.000000397 -0.000010585 -0.000013689 0.000003725 0.000011563 -0.000007974 -0.000002882 -0.000031059 -0.000023014 -0.000010001 0.000030109 -0.000001201 -0.000001601 -0.000003719 -0.000010593 -0.000000747 -0.000007734 0.000001344 0.000004324 -0.000000343 -0.000006955 -0.000001932 0.000001862 0.000001161 -0.000005301 0.000002674 0.000001198 0.000006477 0.000003286 -0.000014673 0.000006209 -0.000011148 -0.000001287 -0.000004434 -0.000014070 0.000007473 0.000003920 0.000006016 -0.000009761 0.000003680 0.000006226 0.000003103 -0.000004290 -0.000006708 -0.000009185 -0.000001944 -0.000008119 0.000006791 -0.000000732 -0.000009979 0.000003164 0.000001267 -0.000002800 -0.000008148 0.000002033 -0.000010170 0.000000147 -0.000004601 0.000005613 -0.000002386 0.000002501 0.000001611 0.000000697 0.000012268 0.000004870 0.000000063 0.000000371 0.000002895 0.000010716 0.000007608 0.000001170 -0.000000087 -0.000000671 0.000002300 0.000004232 -0.000000164 0.000006359 -0.000001568 -0.000000158 0.000003981 0.000005854 -0.000003330 0.000004302 -0.000025775 0.000007865 -0.000009337 -0.000002277 0.000005725 -0.000007467 0.000006348 0.000000302 0.000003038 0.000002043 -0.000008058 -0.000009981 280.19349999999986 AuxInfo=1/0/N:22,17,18,19,20,21,15,16,12,13,9,10,11,6,7,8,14,4,5,1,3,2/E:(2,3,4,5)(9,10)(11,12)(14,15)(18,19)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:50OOO1NNC3C3C3CCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s4s6;s5s7;;s6s11;s7s11;s2s3s11;;s2s15;s4;s4;s5;s5;s15;s21;s9;s9;s10;s10;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223218 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,17,18,19,20,21,15,16,12,13,9,10,11,6,7,8,14,4,5,1,3,2/E:(2,3,4,5)(9,10)(11,12)(14,15)(18,19)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:50OOO1NNC3C3C3CCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s4s6;s5s7;;s6s11;s7s11;s2s3s11;;s2s15;s4;s4;s5;s5;s15;s21;s9;s9;s10;s10;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20747.inp" -scrdir="/scratch/" chk=000223218-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 000223218 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000162 0.000050 0.077836 0.024365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.014114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.9132804621 276 640 276 84 84 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 50 50 50 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,17,18,19,20,21,15,16,12,13,9,10,11,6,7,8,14,4,5,1,3,2/E:(2,3,4,5)(9,10)(11,12)(14,15)(18,19)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:50OOO1NNC3C3C3CCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s4s6;s5s7;;s6s11;s7s11;s2s3s11;;s2s15;s4;s4;s5;s5;s15;s21;s9;s9;s10;s10;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.395456 0.000000 6.481142 2.336743 0.000000 4.264495 4.915297 6.488676 0.000000 2.556693 7.290480 6.531832 6.510109 0.000000 2.429789 4.191190 4.902319 2.509100 4.304798 0.000000 2.440266 4.849862 4.286891 4.971868 2.504281 2.486446 0.000000 1.386589 5.040840 5.121678 3.793671 2.903302 1.425251 1.435282 0.000000 2.859343 5.154220 6.267808 1.481926 5.228773 1.523704 3.873533 2.546074 0.000000 2.862913 6.230191 5.271374 6.318835 1.509326 3.864032 1.522101 2.546904 5.087543 0.000000 4.214867 2.397256 2.439231 4.311954 4.909497 2.465016 2.452615 2.828424 3.872957 3.858585 0.000000 3.702326 2.784145 3.717972 2.907253 5.115323 1.407258 2.832859 2.435765 2.564236 4.351492 1.420585 0.000000 3.712213 3.701128 2.884248 5.161802 3.751168 2.849414 1.403068 2.448736 4.372676 2.556187 1.419697 2.452443 0.000000 5.695931 1.404136 1.261465 5.250553 6.196184 3.836328 3.786029 4.309735 5.111574 5.039491 1.482086 2.547500 2.485997 0.000000 8.484884 2.494171 3.333756 6.769555 9.062236 6.365216 6.806977 7.146179 7.266110 8.065931 4.491112 5.013138 5.558520 3.232397 0.000000 7.867901 1.489482 2.749299 6.217488 8.614558 5.679444 6.195568 6.503037 6.595187 7.493114 3.769698 4.272842 4.938120 2.455940 1.535209 0.000000 4.696554 5.108274 6.613966 1.477019 6.645550 3.112586 5.282049 4.228395 2.460877 6.602665 4.598989 3.376386 5.415080 5.438181 6.532967 6.319515 0.000000 5.219604 6.079249 7.814031 1.475091 7.644741 3.795296 6.265580 4.994336 2.458754 7.539441 5.679676 4.260563 6.534557 6.559464 7.888752 7.282226 2.447714 0.000000 3.300253 7.387272 6.613639 6.690827 1.490275 4.699849 3.094671 3.489375 5.613556 2.485714 5.144180 5.389917 4.080245 6.321347 8.839464 8.644992 6.492540 7.910219 0.000000 3.638389 8.639147 7.717794 7.819512 1.485726 5.643257 3.806156 4.222038 6.462871 2.485845 6.246839 6.495005 5.007034 7.490544 10.429263 9.936886 8.027402 8.853901 2.466798 0.000000 10.020595 3.870443 4.495442 8.170968 10.538381 7.884518 8.285863 8.673271 8.746811 9.497018 5.968925 6.516109 6.992545 4.622097 1.547141 2.552942 7.929052 9.196186 10.299267 11.877720 0.000000 10.831837 5.060867 5.513450 8.982329 11.216062 8.785469 9.130828 9.528299 9.622154 10.290863 6.948733 7.486640 7.882326 5.694937 2.567720 3.931624 8.505542 10.026746 10.783548 12.568773 1.544021 0.000000 3.156850 5.588865 6.714935 2.103178 5.619827 2.151753 4.291774 2.996503 1.108725 5.403678 4.364146 3.106275 4.829814 5.572570 7.857034 7.005929 3.387770 2.537216 6.244980 6.709424 9.295379 10.288319 0.000000 2.461709 6.080023 7.010944 2.171828 4.881458 2.158383 4.074764 2.659525 1.117064 5.068143 4.588678 3.410665 4.839428 5.916634 8.087272 7.531487 2.701823 2.897403 5.184181 6.043258 9.593617 10.369347 1.774634 0.000000 3.921054 6.352732 5.012713 7.121445 2.172985 4.659677 2.182023 3.459904 5.993853 1.111233 4.107341 4.893506 2.694243 5.043310 7.948193 7.475786 7.293166 8.416518 2.704822 2.883162 9.305944 10.033159 6.373562 6.026682 0.000000 3.130082 6.670819 5.728648 6.701258 2.106083 4.253801 2.162490 2.975757 5.379239 1.108652 4.350147 4.786305 3.123380 5.507262 8.665815 7.927472 7.194231 7.807135 3.401189 2.550347 10.068121 10.974187 5.471996 5.409040 1.790060 0.000000 4.578407 2.447448 4.050675 2.537070 6.174863 2.153113 3.926447 3.421366 2.753426 5.444582 2.187523 1.093606 3.447666 2.790952 4.615699 3.851040 3.050553 3.775180 6.392436 7.559931 6.059937 7.063517 3.242251 3.737208 5.971582 5.850713 0.000000 4.614441 4.037541 2.536657 6.222655 4.113294 3.945599 2.179983 3.453430 5.468986 2.791812 2.167856 3.437057 1.096531 2.657280 5.584265 5.036257 6.412827 7.604086 4.371908 5.207065 6.905622 7.759921 5.903432 5.918287 2.486721 3.324881 4.343031 0.000000 8.192503 2.755892 2.835217 6.997475 8.480854 6.273863 6.355988 6.861363 7.327531 7.499181 4.234150 4.981577 5.083738 2.999331 1.106217 2.164248 6.672850 8.241651 8.165799 9.816720 2.183805 2.806106 7.989100 8.057533 7.265143 8.168337 4.812953 4.968110 0.000000 8.302208 2.694801 4.000443 6.184058 9.073941 6.123607 6.880862 7.026046 6.852065 8.218203 4.605113 4.849218 5.764188 3.603458 1.107579 2.167834 5.797281 7.250448 8.772098 10.498084 2.185222 2.804706 7.516207 7.631687 8.203048 8.876259 4.320454 5.964305 1.784530 0.000000 8.199607 2.122723 2.419134 7.006408 8.723617 6.160244 6.314910 6.817009 7.209995 7.480434 4.011832 4.771501 4.978046 2.577572 2.187754 1.105397 7.203932 8.095723 8.836203 9.958662 2.836080 4.264508 7.544817 8.146879 7.355334 7.834060 4.528990 4.870741 2.503882 3.093572 0.000000 8.335251 2.055344 3.743499 6.203847 9.334659 6.028016 6.872780 7.008815 6.741400 8.233009 4.427434 4.652971 5.701209 3.285463 2.196181 1.103283 6.416245 7.087003 9.435964 10.664441 2.829211 4.264570 7.052763 7.744608 8.317131 8.598467 4.013806 5.915109 3.096342 2.534028 1.812323 0.000000 4.426149 4.464676 5.747945 2.122352 6.049357 2.757413 4.591747 3.755513 2.686970 5.927853 3.828760 2.816451 4.602259 4.641465 5.804344 5.691809 1.103377 3.399959 5.778078 7.490595 7.254455 7.787026 3.734321 2.963012 6.504481 6.625633 2.672887 5.536865 5.808796 5.125360 6.536015 5.957294 0.000000 4.659352 6.144587 7.482024 2.173964 6.601419 3.636986 5.646330 4.500298 2.807189 6.810919 5.387330 4.205428 6.001126 6.349175 7.519533 7.376933 1.120302 2.785216 6.358886 7.912396 8.922131 9.406640 3.726963 2.584125 7.548978 7.427498 4.058673 7.005790 7.580030 6.764196 8.243671 7.517681 1.799061 0.000000 5.789008 5.227868 6.978702 2.121325 7.699204 4.046682 6.220762 5.247372 3.410695 7.592742 5.207486 4.035821 6.185202 5.804173 6.353806 6.254674 1.104822 2.680128 7.488351 9.100754 7.632747 8.137216 4.210327 3.747462 8.226618 8.194716 3.452014 7.131627 6.628093 5.496474 7.234185 6.223755 1.787576 1.802417 0.000000 6.216831 6.179131 8.122163 2.117936 8.569737 4.590015 7.070694 5.878286 3.408436 8.415485 6.179814 4.798047 7.181744 6.863545 7.736259 7.225405 2.671491 1.105162 8.735644 9.831642 8.938010 9.709269 3.568238 3.886373 9.231590 8.735832 4.106059 8.215167 8.198782 7.005857 8.123044 6.915225 3.665596 3.106329 2.426355 0.000000 5.234462 7.045011 8.654094 2.180372 7.693365 4.289858 6.655786 5.290483 2.810880 7.801853 6.416255 5.008066 7.115757 7.417098 8.826267 8.290273 2.798290 1.120466 7.921343 8.823707 10.163918 10.921174 2.901942 2.812016 8.733078 8.076024 4.679479 8.205032 9.111116 8.152990 9.102956 8.149817 3.815541 2.671337 3.129492 1.797560 0.000000 5.354124 6.212666 7.929109 2.121622 7.836008 3.972985 6.384813 5.135948 2.692045 7.624127 5.816150 4.425607 6.656283 6.686886 8.203630 7.407228 3.401035 1.104792 8.294049 8.966467 9.481240 10.445104 2.300597 3.278540 8.537299 7.739337 3.955951 7.714281 8.603133 7.672103 8.132426 7.139130 4.226173 3.807734 3.669358 1.788160 1.800466 0.000000 3.119538 6.506706 5.913587 5.880310 2.126850 3.995020 2.701657 2.999551 4.952602 2.671021 4.376449 4.571709 3.505668 5.528312 7.886478 7.760643 5.566335 7.171418 1.102353 3.414638 9.360354 9.816706 5.713902 4.609574 2.923825 3.713240 5.518201 3.920561 7.242084 7.754994 8.038161 8.539478 4.778185 5.500509 6.517817 7.921252 7.252430 7.632123 0.000000 4.321335 7.732609 6.652008 7.612678 2.163823 5.540515 3.641456 4.345064 6.583594 2.827459 5.560339 6.042205 4.386039 6.566124 8.988325 8.878367 7.361590 8.890124 1.111394 2.749704 10.379632 10.793497 7.221778 6.231199 2.593307 3.737148 7.056204 4.404297 8.209242 9.011780 8.975331 9.753299 6.556092 7.284331 8.308546 9.677961 8.955367 9.274994 1.798471 0.000000 3.586620 8.241067 7.627759 6.977404 2.129401 5.248321 4.004825 4.097355 5.916236 3.433604 6.034276 6.097310 5.073070 7.259702 9.675338 9.529269 6.694797 8.089278 1.103265 2.725513 11.149135 11.573343 6.558628 5.293769 3.755062 4.221583 7.044350 5.444906 9.026136 9.516729 9.791843 10.282374 6.083865 6.375287 7.700545 8.927921 7.948290 8.531558 1.791709 1.802419 0.000000 4.586716 8.950179 7.754242 8.652497 2.164752 6.372768 4.255619 4.956568 7.337836 2.787014 6.600997 7.058602 5.256817 7.706512 10.593414 10.155498 8.803906 9.764037 2.798906 1.112061 11.983827 12.631495 7.620587 6.990364 2.745190 2.880687 8.145761 5.225294 9.896299 10.748339 10.084230 10.956745 8.170772 8.742705 9.849118 10.709664 9.793549 9.886523 3.790504 2.620727 3.186323 0.000000 3.673159 8.801669 7.946203 7.892951 2.127724 5.714586 3.999138 4.321537 6.463436 2.726198 6.418468 6.606427 5.221059 7.683408 10.759392 10.118496 8.295765 8.828927 3.416940 1.103430 12.204103 13.007771 6.525760 6.105046 3.280792 2.324971 7.654036 5.462324 10.219662 10.862929 10.098448 10.779684 7.849205 8.227176 9.379423 9.850815 8.813288 8.807721 4.238229 3.780333 3.697529 1.800190 0.000000 3.961137 9.409725 8.611726 8.130620 2.125538 6.161131 4.601403 4.784643 6.794178 3.437268 7.026308 7.136955 5.861308 8.319028 11.164328 10.740094 8.247429 9.087074 2.676698 1.103269 12.636906 13.261740 7.075677 6.206471 3.864210 3.584294 8.166567 6.137534 10.552612 11.150202 10.835468 11.452426 7.775010 7.982333 9.330837 10.073579 8.923559 9.263271 3.689835 3.038206 2.466374 1.797144 1.790172 0.000000 10.342959 4.182026 4.345230 8.823714 10.694197 8.288186 8.436004 8.968743 9.265511 9.551545 6.174726 6.899289 7.078278 4.730502 2.182417 2.781994 8.687838 9.885498 10.526696 11.964455 1.108859 2.180264 9.752865 10.133998 9.274581 10.058448 6.548717 6.844205 2.532539 3.098497 2.611635 3.156002 7.974938 9.691837 8.483174 9.703312 10.873051 10.089676 9.655631 10.529881 11.441049 11.992695 12.255092 12.787351 0.000000 10.432028 4.142093 5.178426 8.198337 11.171205 8.177345 8.838526 9.096899 8.897682 10.125585 6.435005 6.806164 7.581366 5.133810 2.184359 2.782769 8.040963 9.080675 11.005388 12.529856 1.109366 2.181115 9.372108 9.802675 10.025363 10.640372 6.198372 7.596744 3.098532 2.538715 3.175983 2.604981 7.497458 9.074374 7.638757 8.724545 10.089149 9.312578 10.048322 11.168048 11.834331 12.704633 12.796253 13.285764 1.777168 0.000000 1.076440 6.926030 6.663784 5.266147 1.545226 3.276678 2.402583 1.964424 3.901935 2.240366 4.609237 4.390147 3.793086 6.050570 8.908108 8.357298 5.556037 6.271106 2.456903 2.586687 10.433672 11.189645 4.223975 3.463814 3.259390 2.581017 5.362099 4.508158 8.493365 8.795439 8.601877 8.929657 5.157450 5.466267 6.647947 7.250846 6.256075 6.429998 2.590429 3.446599 2.760258 3.541571 2.763463 2.926337 10.693950 10.936964 0.000000 10.652616 5.239510 5.270348 9.199982 10.797610 8.767652 8.847308 9.364936 9.715822 9.899253 6.833248 7.513379 7.602067 5.612212 2.832807 4.256151 8.655517 10.349979 10.281834 12.110743 2.196659 1.106004 10.437340 10.393057 9.545429 10.632769 7.240371 7.373985 2.619464 3.169312 4.471473 4.825357 7.833053 9.496433 8.392040 10.122154 11.195903 10.806008 9.350214 10.194864 11.078986 12.096503 12.611693 12.796060 2.541409 3.106511 10.909952 0.000000 11.907114 5.999815 6.407297 9.987766 12.274828 9.837710 10.172455 10.592117 10.660069 11.315109 7.966941 8.518072 8.896599 6.661431 3.532936 4.749528 9.535953 10.980757 11.853138 13.610913 2.202824 1.105423 11.293725 11.431717 11.027044 11.972487 8.063740 8.728017 3.822727 3.819703 4.962949 4.955640 8.851795 10.447231 9.119208 10.614609 11.895967 11.370433 10.898584 11.833259 12.654533 13.645472 14.037963 14.322438 2.529252 2.525444 12.266124 1.787527 0.000000 10.730510 5.202424 5.974339 8.590599 11.263266 8.654098 9.225573 9.479732 9.355539 10.448706 7.063277 7.419887 8.067343 5.951902 2.829230 4.254154 7.992791 9.572690 10.763474 12.663330 2.197855 1.106320 10.073273 10.059429 10.271943 11.180147 6.916362 8.073753 3.165513 2.613261 4.823775 4.481861 7.333350 8.851629 7.523281 9.175990 10.424117 10.073995 9.746551 10.845754 11.475817 12.797305 13.132387 13.286970 3.106809 2.548732 11.140178 1.785999 1.787912 0.000000 C17H28N2O3 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,17,18,19,20,21,15,16,12,13,9,10,11,6,7,8,14,4,5,1,3,2/E:(2,3,4,5)(9,10)(11,12)(14,15)(18,19)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:50OOO1NNC3C3C3CCC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s4s6;s5s7;;s6s11;s7s11;s2s3s11;;s2s15;s4;s4;s5;s5;s15;s21;s9;s9;s10;s10;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3189076 0.1328036 0.1027262 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= 17766 NPrTT= 88956 LenC2= 14574 LenP2D= 44129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.02D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.036695490656 -998.185773890083 -0.149078399428 -998.289658600103 -0.103884710019 -997.396139250475 0.893519349628 -998.390982252743 -0.994843002269 -998.462279039500 -0.071296786757 -998.474725182558 -0.012446143057 -998.475653574958 -0.000928392400 -998.475751389541 -0.000097814584 -998.475778985489 -0.000027595948 -998.475937246239 -0.000158260750 -998.475936470023 0.000000776216 -998.475937627435 -0.000001157412 -998.475937653420 -0.000000025985 -998.475937708695 -0.000000055275 -998.475937711884 -0.000000003189 -998.475937712122 -0.000000000238 -998.475937712166 -0.000000000044 -998.475937712173 -0.000000000007 -998.475937712 19 9.934819012140e+02 -5.973667386535e+03 2.158796267147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274093. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.36D+02 1.77D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.10D+02 4.10D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 4.54D-01 4.29D-02. 150 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.30D-04 5.66D-04. 76 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.16D-08 8.43D-06. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.01D-13 7.17D-08. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 5.98D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 682 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.429 4.284 227.230 -7.569 1.365 150.756 481.285 -26.020 411.670 -25.956 6.846 235.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4895.800S Sun Dec 3 18:29:41 2017 -18.78340 -18.75216 -18.73604 -14.04072 -13.98029 -10.00678 -9.95618 -9.94699 -9.93913 -9.93757 -9.93361 -9.91109 -9.90960 -9.90367 -9.90199 -9.90194 -9.90021 -9.89819 -9.89275 -9.89028 -9.88543 -9.87837 -0.98237 -0.93930 -0.90496 -0.86909 -0.82689 -0.77193 -0.71715 -0.70805 -0.68806 -0.66475 -0.65510 -0.63713 -0.62611 -0.61679 -0.58498 -0.56462 -0.55010 -0.54112 -0.51735 -0.50881 -0.47986 -0.47161 -0.45809 -0.44806 -0.43628 -0.42695 -0.42190 -0.40968 -0.40661 -0.39805 -0.39508 -0.38887 -0.38494 -0.37518 -0.37127 -0.36957 -0.36268 -0.35746 -0.35533 -0.34932 -0.34516 -0.34286 -0.33780 -0.33280 -0.32883 -0.32032 -0.31624 -0.31245 -0.30735 -0.30426 -0.29886 -0.29056 -0.28568 -0.27788 -0.27230 -0.26804 -0.23338 -0.21461 -0.21088 -0.20788 -0.18273 -0.15137 -0.06069 -0.03146 0.02200 0.05027 0.06325 0.07904 0.08572 0.08611 0.09328 0.09628 0.10031 0.10924 0.11022 0.11691 0.11817 0.12055 0.13152 0.13335 0.13590 0.14082 0.14484 0.14727 0.14956 0.15625 0.15865 0.16394 0.16571 0.17148 0.17493 0.17619 0.17802 0.18102 0.18137 0.18803 0.19184 0.19324 0.20263 0.20597 0.20954 0.21244 0.21558 0.22030 0.22094 0.22931 0.23756 0.23907 0.24267 0.24573 0.25811 0.26125 0.26679 0.27338 0.27622 0.28046 0.28149 0.28650 0.29321 0.29624 0.30048 0.30609 0.31121 0.31448 0.31756 0.32273 0.33061 0.33211 0.33874 0.34112 0.34590 0.35028 0.35417 0.36273 0.37206 0.37856 0.38328 0.38930 0.39470 0.40055 0.40549 0.41908 0.42673 0.42863 0.43849 0.44373 0.44747 0.46101 0.46681 0.48194 0.48430 0.49067 0.49346 0.50371 0.52230 0.53691 0.54737 0.55455 0.58060 0.58582 0.60048 0.61507 0.62536 0.64770 0.65558 0.67069 0.68224 0.70371 0.71461 0.74256 0.74863 0.75826 0.77786 0.78921 0.81227 0.83010 0.83685 0.84896 0.85907 0.86523 0.88008 0.89092 0.90420 0.91126 0.93054 0.94267 0.94781 0.95760 0.97475 0.97536 0.98630 0.99929 1.00919 1.01853 1.02648 1.03338 1.03701 1.04076 1.06326 1.07506 1.08696 1.08928 1.10172 1.11097 1.11430 1.11535 1.12883 1.13121 1.14001 1.14548 1.15435 1.17055 1.17562 1.18028 1.19236 1.20900 1.23280 1.25126 1.25992 1.27808 1.28398 1.31217 1.35149 1.37407 1.38627 1.40992 1.47276 1.50071 1.52859 1.72238 1.78747 1.79559 22.32909 22.49434 22.50932 22.51841 22.54631 22.56974 22.58139 22.59956 22.60294 22.62332 22.64244 22.66568 22.66888 22.67309 22.73515 22.76387 22.82129 31.49919 31.53580 41.54360 41.58182 41.58769 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 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418590 -0.281100 -0.275248 -0.102162 -0.245219 0.353935 0.346941 -0.092841 -0.481591 -0.503990 0.249383 -0.492262 -0.596618 0.132448 -0.352532 -0.289591 -0.630351 -0.615507 -0.596847 -0.595371 -0.348649 -0.690515 0.224868 0.229854 0.228337 0.244774 0.316052 0.275278 0.228889 0.201594 0.222809 0.215654 0.247466 0.186988 0.220258 0.219738 0.185913 0.226634 0.262504 0.213968 0.233806 0.215915 0.241479 0.233410 0.201571 0.191573 0.416011 0.214859 0.215872 0.210203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.002579 -0.281100 -0.275248 -0.102162 -0.245219 0.353935 0.346941 -0.092841 -0.026868 -0.030880 0.249383 -0.176210 -0.321340 0.132448 0.077952 0.148872 0.024361 0.016778 0.113431 0.095432 0.044495 -0.049580 0.00000 -1.31003218e+00 -4.68068439e-01 7.68843262e-01 2.92428599e+02 4.28427512e+00 2.27230172e+02 -7.56882235e+00 1.36524057e+00 1.50755614e+02 -9.2659 -4.7930 -0.0007 -0.0003 0.0004 6.7828 17.4624 24.5224 28.9717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6452 24.3778 28.9710 53.2328 60.9945 62.9738 69.8195 74.1111 84.9690 106.3395 116.9159 143.4675 144.2897 182.5756 204.7353 217.5131 222.1653 226.9720 229.6310 232.3439 236.8353 248.9950 273.9646 290.7054 307.1902 334.5995 340.5600 351.5146 355.0558 384.8321 407.7023 423.7471 437.3237 441.0161 484.2385 512.5643 553.4757 562.8793 593.0542 644.7554 708.1772 725.7964 744.6994 757.7663 770.9713 806.8907 811.4323 824.2933 873.9554 899.3101 926.7967 937.9051 947.3693 955.9442 966.2329 982.0151 1001.6300 1007.4530 1030.9381 1031.7317 1037.6989 1047.1408 1072.6504 1074.5244 1077.0438 1091.6061 1114.5440 1136.5093 1140.2996 1159.0839 1163.1713 1167.4464 1170.5769 1215.6323 1219.3959 1227.1716 1232.8634 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