Gaussian 09 GINC-KIMIK2105 CBGUSER 000156375 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.03956999999986 0 1 AuxInfo=1/0/N:8,9,6,10,11,12,13,4,5,3,7,14,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32INCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s1s12s13;s3;s4;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15224.inp" -scrdir="/scratch/" chk=000156375.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156375 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 32 127 14 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 1 126.9004000 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 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 5 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 5 19 4 6 15 7 16 17 8 9 18 20 21 22 10 11 23 24 25 26 27 28 12 29 13 30 14 31 14 32 2.0776 1.466 1.4533 1.0198 1.5396 1.5287 1.0948 1.5099 1.0986 1.0996 1.5261 1.5255 1.0945 1.0942 1.0962 1.0939 1.3856 1.3857 1.0967 1.0962 1.0943 1.0958 1.0956 1.096 1.3948 1.086 1.3949 1.0862 1.3949 1.0872 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 6 3 3 3 7 7 16 2 2 2 8 8 9 3 3 3 20 20 21 4 4 10 5 5 5 23 23 24 5 5 5 26 26 27 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 19 19 4 6 15 6 15 15 7 16 17 16 17 17 8 9 18 9 18 18 20 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 12 13 13 110.6207 109.8926 110.0491 109.5239 108.3293 110.9576 112.5281 106.2107 109.307 113.6064 110.6531 109.763 109.9648 107.4834 104.9642 110.2846 109.4397 112.3737 111.0495 109.149 104.4229 112.9479 112.0012 111.0108 108.7579 104.8145 106.8913 119.2857 119.3794 121.3349 110.22 111.858 112.7839 106.9501 105.9237 108.7742 111.1426 110.8226 111.4595 107.5158 107.9802 107.7524 119.3307 121.3781 119.2872 119.3314 121.2151 119.4532 120.0082 118.7973 121.1944 119.9991 118.8009 121.1999 119.9774 120.0268 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 19 19 19 3 3 3 19 19 19 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 3 3 16 16 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 4 4 11 11 4 4 10 10 7 7 29 29 7 7 30 30 10 10 31 31 11 11 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 6 15 4 6 15 8 9 18 8 9 18 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 1 13 1 13 1 12 1 12 176.4795 -60.4475 59.5434 -61.8054 61.2676 -178.7415 -60.0933 177.4599 61.9341 178.2838 55.8369 -59.6888 -158.3243 77.416 -37.966 81.1246 -43.1352 -158.5172 -38.4367 -162.6965 81.9215 73.0469 -50.1632 -169.562 -165.7174 71.0725 -48.3263 -47.9711 -171.1812 69.42 -89.9259 89.9921 34.7052 -145.3767 148.437 -31.6449 -166.3718 -47.5228 75.4752 -44.8762 73.9728 -163.0292 69.7158 -171.4351 -48.4371 -59.3599 -178.8527 61.1467 178.6511 59.1583 -60.8423 61.1416 -58.3512 -178.3518 179.9363 -0.7957 0.0198 179.2879 -179.9293 -0.1165 -0.013 179.7999 -0.0245 179.8631 -179.308 0.5796 0.0107 179.9238 -179.8055 0.1076 -179.8561 0.0226 0.2591 -179.8622 179.8629 -0.0157 -0.048 -179.9266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 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= 7140 NPrTT= 35049 LenC2= 6667 LenP2D= 22219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 8.44D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00208 0.00279 0.00363 0.00428 0.00471 0.00887 0.01599 0.02144 0.02157 0.02158 0.02163 0.02186 0.02204 0.02223 0.02229 0.02305 0.03877 0.04003 0.04392 0.04885 0.05129 0.05436 0.05510 0.05545 0.05574 0.05586 0.05676 0.05708 0.05908 0.06378 0.09129 0.12262 0.13038 0.14681 0.15574 0.15795 0.15945 0.15990 0.16000 0.16000 0.16001 0.16004 0.16016 0.16026 0.16061 0.16092 0.16184 0.16861 0.17369 0.18067 0.19950 0.22014 0.22349 0.22644 0.24084 0.24979 0.25148 0.27632 0.28573 0.29881 0.30210 0.30431 0.32196 0.33730 0.33856 0.34053 0.34093 0.34118 0.34126 0.34198 0.34209 0.34230 0.34318 0.34349 0.34401 0.34740 0.35151 0.35203 0.35255 0.35281 0.37467 0.41606 0.42464 0.43054 0.44389 0.46479 0.46922 0.47821 0.49227 RFO step: Lambda=-1.56033804D-08. 1 2 3 0.00223081 0.00000249 0.00000000 0.00000161 0.00000004 0.00000004 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 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 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 4.07802 2.80979 2.81473 1.94997 2.94605 2.93274 2.09237 2.87153 2.09600 2.09036 2.91870 2.91566 2.11494 2.08842 2.09389 2.08833 2.67837 2.68237 2.08892 2.08834 2.08841 2.09293 2.08745 2.08861 2.67384 2.07238 2.66910 2.07300 2.66584 2.06718 2.66856 2.06682 2.06628 1.92653 1.92702 1.87739 1.99736 1.86828 1.94979 1.87255 1.89301 1.98900 1.89404 1.85817 1.91985 1.92825 1.86987 1.93256 1.88484 1.95352 1.93237 1.88130 1.87898 1.93963 1.92800 1.94140 1.88456 1.88223 1.88590 2.12562 2.09906 2.05847 1.92387 1.91629 1.95663 1.89996 1.87573 1.88997 1.94273 1.93283 1.92115 1.88098 1.88777 1.89695 2.12110 2.08676 2.07532 2.12095 2.08689 2.07529 2.07774 2.09829 2.10716 2.07847 2.09859 2.10611 2.08920 2.08432 2.10965 2.97583 -1.12986 0.96817 -1.06311 1.11439 -3.07077 -1.15400 3.01086 0.94560 2.88517 0.76684 -1.29842 -2.95911 1.17859 -0.82899 1.11825 -1.02725 -3.03482 -0.95428 -3.09977 1.17584 1.00535 -1.08610 3.10279 -3.13917 1.05256 -1.04173 -1.07886 3.11288 1.01858 -1.84179 1.29067 0.28955 -2.86117 2.35037 -0.80036 -3.06358 -0.97059 1.13092 -0.97353 1.11946 -3.06221 1.07745 -3.11275 -1.01123 -1.04217 -3.13435 1.05079 3.12257 1.03039 -1.06766 1.07017 -1.02201 -3.12006 3.13148 -0.01421 -0.00119 3.13631 -3.13072 0.02253 0.00209 -3.12785 -0.00036 3.13835 -3.13789 0.00082 -0.00141 -3.13674 3.12860 -0.00673 3.13542 0.00108 -0.00328 -3.13761 -3.13457 -0.00021 0.00073 3.13509 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00021 0.00004 0.00017 -0.00008 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00017 -0.00012 -0.00023 0.00015 -0.00011 0.00001 0.00001 -0.00010 0.00004 -0.00012 -0.00002 -0.00002 0.00016 0.00011 -0.00012 -0.00008 0.00001 -0.00007 -0.00009 0.00014 0.00007 -0.00007 0.00001 0.00016 0.00004 -0.00002 -0.00012 0.00006 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-0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00265 -0.00262 -0.00259 -0.00307 -0.00304 -0.00302 -0.00132 -0.00127 -0.00125 -0.00091 -0.00086 -0.00084 -0.00065 -0.00068 -0.00065 -0.00058 -0.00061 -0.00058 -0.00065 -0.00068 -0.00065 -0.00188 -0.00186 -0.00186 -0.00184 -0.00182 -0.00182 -0.00186 -0.00184 -0.00184 0.00193 0.00163 0.00187 0.00157 0.00199 0.00170 -0.00045 -0.00041 -0.00041 -0.00050 -0.00046 -0.00046 -0.00049 -0.00045 -0.00045 -0.00038 -0.00035 -0.00033 -0.00036 -0.00032 -0.00031 -0.00040 -0.00037 -0.00035 -0.00028 -0.00028 0.00001 0.00000 0.00030 0.00024 0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00011 0.00003 0.00007 -0.00001 -0.00008 0.00000 -0.00006 0.00002 4.07802 2.80984 2.81487 1.95000 2.94614 2.93263 2.09234 2.87153 2.09599 2.09033 2.91864 2.91567 2.11492 2.08844 2.09390 2.08834 2.67837 2.68236 2.08894 2.08833 2.08841 2.09294 2.08746 2.08863 2.67384 2.07237 2.66913 2.07299 2.66586 2.06719 2.66857 2.06683 2.06615 1.92642 1.92689 1.87746 1.99724 1.86828 1.94984 1.87247 1.89309 1.98883 1.89401 1.85815 1.91998 1.92834 1.86986 1.93256 1.88482 1.95352 1.93234 1.88135 1.87898 1.93950 1.92806 1.94160 1.88458 1.88221 1.88577 2.12570 2.09895 2.05849 1.92385 1.91631 1.95668 1.89999 1.87569 1.88994 1.94277 1.93279 1.92123 1.88095 1.88774 1.89691 2.12108 2.08675 2.07535 2.12093 2.08687 2.07532 2.07776 2.09829 2.10713 2.07847 2.09857 2.10612 2.08924 2.08429 2.10963 2.97318 -1.13248 0.96557 -1.06618 1.11134 -3.07379 -1.15532 3.00959 0.94435 2.88426 0.76598 -1.29926 -2.95975 1.17791 -0.82964 1.11767 -1.02786 -3.03540 -0.95493 -3.10045 1.17519 1.00347 -1.08796 3.10094 -3.14101 1.05074 -1.04355 -1.08072 3.11104 1.01675 -1.83987 1.29230 0.29142 -2.85959 2.35236 -0.79866 -3.06403 -0.97101 1.13051 -0.97403 1.11900 -3.06267 1.07696 -3.11320 -1.01168 -1.04255 -3.13470 1.05045 3.12221 1.03007 -1.06797 1.06977 -1.02237 -3.12041 3.13120 -0.01449 -0.00118 3.13631 -3.13042 0.02277 0.00210 -3.12789 -0.00040 3.13835 -3.13791 0.00083 -0.00143 -3.13678 3.12864 -0.00671 3.13552 0.00111 -0.00321 -3.13762 -3.13465 -0.00022 0.00067 3.13510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.009001 0.002231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083073e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 5 19 4 6 15 7 16 17 8 9 18 20 21 22 10 11 23 24 25 26 27 28 12 29 13 30 14 31 14 32 2.158 1.4869 1.4895 1.0319 1.559 1.5519 1.1072 1.5195 1.1092 1.1062 1.5445 1.5429 1.1192 1.1051 1.108 1.1051 1.4173 1.4194 1.1054 1.1051 1.1051 1.1075 1.1046 1.1052 1.4149 1.0967 1.4124 1.097 1.4107 1.0939 1.4121 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 2 4 4 6 3 3 3 7 7 16 2 2 2 8 8 9 3 3 3 20 20 21 4 4 10 5 5 5 23 23 24 5 5 5 26 26 27 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 19 19 4 6 15 6 15 15 7 16 17 16 17 17 8 9 18 9 18 18 20 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 12 13 13 118.389 110.3819 110.4104 107.5665 114.4403 107.0443 111.7148 107.289 108.4614 113.9612 108.5203 106.4651 109.9994 110.4807 107.1358 110.7273 107.9936 111.9286 110.7165 107.7905 107.6576 111.1326 110.4664 111.2341 107.9776 107.8441 108.0543 121.789 120.2674 117.9416 110.2294 109.7956 112.1067 108.8599 107.4714 108.2873 111.3101 110.7431 110.0737 107.772 108.1611 108.687 121.5302 119.5623 118.907 121.5212 119.5701 118.9054 119.0455 120.223 120.7314 119.0874 120.2402 120.6714 119.7021 119.4226 120.874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 19 19 19 3 3 3 19 19 19 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 3 3 16 16 17 17 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 4 4 11 11 4 4 10 10 7 7 29 29 7 7 30 30 10 10 31 31 11 11 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 6 15 4 6 15 8 9 18 8 9 18 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 1 13 1 13 1 12 1 170.5025 -64.7364 55.4718 -60.9115 63.8496 -175.9422 -66.1193 172.5094 54.1789 165.308 43.9367 -74.3938 -169.5442 67.528 -47.4976 64.0708 -58.8569 -173.8825 -54.6761 -177.6038 67.3706 57.6024 -62.229 177.7769 -179.8614 60.3072 -59.6868 -61.8139 178.3547 58.3606 -105.527 73.9499 16.5902 -163.9329 134.6661 -45.857 -175.5304 -55.6109 64.7971 -55.7791 64.1404 -175.4516 61.7333 -178.3472 -57.9392 -59.712 -179.5849 60.2056 178.9101 59.0372 -61.1724 61.3163 -58.5566 -178.7661 179.4205 -0.814 -0.0681 179.6974 -179.3771 1.2908 0.1196 -179.2124 -0.0208 179.814 -179.7877 0.0471 -0.0808 -179.722 179.2555 -0.3857 179.6462 0.062 -0.1877 -179.7719 -179.5977 -0.0123 0.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.03956999999986 AuxInfo=1/0/N:8,9,6,10,11,12,13,4,5,3,7,14,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32INCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s1s12s13;s3;s4;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.469787 0.000000 7.114502 1.465956 0.000000 6.358681 2.455165 1.539569 0.000000 9.334329 1.453262 2.400329 3.755917 0.000000 7.427975 2.428092 1.528747 2.551636 2.837821 0.000000 4.848749 3.783513 2.551861 1.509935 4.912905 3.279941 0.000000 8.974880 2.445131 2.866378 4.243476 1.526087 3.479773 5.054672 0.000000 10.737481 2.432021 3.745943 4.885411 1.525484 4.203839 6.185909 2.515626 0.000000 4.341141 4.712465 3.363024 2.499303 5.746323 3.497029 1.385576 5.966074 7.088956 0.000000 4.341655 4.445217 3.364964 2.500622 5.491149 4.357253 1.385723 5.307326 6.716129 2.415993 0.000000 3.026280 5.983706 4.590944 3.781183 6.944344 4.699863 2.399706 6.964194 8.336285 1.394784 2.789628 0.000000 3.026917 5.775724 4.592487 3.782232 6.734822 5.370837 2.399973 6.408957 8.021764 2.789791 1.394937 2.415920 0.000000 2.077616 6.432816 5.095835 4.281069 7.375143 5.513341 2.771135 7.158203 8.748811 2.416045 2.415984 1.394910 1.394814 0.000000 6.686641 2.120291 1.094777 2.123649 2.664452 2.154602 2.596656 2.493166 4.087500 3.501609 3.019219 4.501609 4.137601 4.763783 0.000000 6.812711 2.861570 2.184090 1.098579 4.188859 2.691867 2.149311 4.969016 5.186807 2.653856 3.339877 4.017447 4.500356 4.769290 3.034834 0.000000 6.772203 2.547881 2.173537 1.099606 3.936537 3.466976 2.118175 4.383586 4.831328 3.325812 2.598605 4.476254 3.966144 4.729977 2.604879 1.743520 0.000000 9.537339 2.126223 2.700728 4.135943 1.094505 2.499001 5.228564 2.150045 2.087292 5.826789 5.983486 7.024130 7.154733 7.612983 3.064918 4.405971 4.553484 0.000000 8.948593 1.019813 2.050956 2.669724 2.041608 2.636039 4.139154 3.338600 2.603489 4.932217 4.982096 6.285813 6.325175 6.881342 2.963968 2.671495 2.766839 2.426852 0.000000 7.966417 2.823626 2.199691 3.506117 2.652218 1.094172 4.140081 3.083059 4.035433 4.350011 5.058931 5.416059 6.000363 6.154183 2.461454 3.764740 4.338318 2.044563 3.176133 0.000000 8.160438 2.630491 2.189607 2.918040 3.102533 1.096215 3.872573 4.119098 4.197116 3.988309 5.078928 5.275440 6.141676 6.223926 3.077720 2.650675 3.762935 2.632198 2.402600 1.780538 0.000000 6.615842 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.03405 0.96224 0.76257 1.05784 1.02958 0.34702 0.81575 0.79802 0.01250 0.03783 0.02945 1.15938 0.83087 0.83803 0.78634 0.90929 1.10940 1.03473 0.06499 0.27279 0.25803 1.17433 0.81409 0.73472 0.53641 0.81778 0.91770 0.86946 -0.01217 0.17631 0.04631 1.17422 0.81407 0.72066 0.70692 0.86974 0.93400 0.89455 0.10116 0.21532 0.17084 1.17430 0.81418 0.73435 0.50925 0.84763 0.90499 0.86363 -0.00277 0.12558 0.05962 1.17421 0.81427 0.72503 0.68200 0.92860 0.88777 0.91443 0.25417 0.17210 0.20894 1.17436 0.81391 0.75880 0.35619 0.90269 0.91766 0.78894 -0.10973 -0.22723 0.11412 1.17422 0.81429 0.72796 0.67391 0.92285 0.88478 0.91891 0.22284 0.15541 0.23275 1.17423 0.81424 0.72654 0.68529 0.88442 0.92292 0.91567 0.16065 0.22895 0.21806 1.17434 0.81399 0.75435 0.52283 0.90741 0.93424 0.80011 0.08271 0.21262 0.20957 1.17434 0.81399 0.75364 0.53039 0.90923 0.92780 0.80393 0.12266 0.14414 0.24029 1.17437 0.81403 0.75642 0.50200 0.91554 0.91346 0.80071 0.02205 0.05119 0.21345 1.17437 0.81404 0.75695 0.49895 0.90600 0.93144 0.79126 -0.03728 0.15780 0.15636 1.17444 0.81402 0.74323 0.68018 0.80398 0.93427 0.83451 0.05687 0.11181 0.24870 0.52392 0.22725 0.51757 0.28118 0.51347 0.25856 0.52773 0.27557 0.51470 0.25323 0.51644 0.25008 0.51393 0.27580 0.51708 0.23885 0.51405 0.26928 0.51086 0.25342 0.51798 0.26168 0.51632 0.27925 0.51486 0.27628 0.51223 0.25943 0.51993 0.22790 0.51890 0.22365 0.51841 0.23329 0.51817 0.23307 -2.2170 -1.2473 -0.2612 2.5571 -107.5718 -94.8832 -103.5476 2.0878 1.7876 0.6180 -5.5709 7.1177 -1.5468 2.0878 1.7876 0.6180 -225.1132 -29.7088 43.4947 -57.0537 -17.9229 -1.8660 -69.2819 -9.7927 19.3035 11.5652 -7778.9068 -653.9818 -495.4948 -99.4018 135.6239 -141.2510 31.8135 186.0207 18.9349 -1380.8506 -1405.6386 -194.8127 -7.5081 50.9653 -45.0550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.03956999999986 AuxInfo=1/0/N:8,9,6,10,11,12,13,4,5,3,7,14,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32INCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s1s12s13;s3;s4;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.695260 0.000000 7.282257 1.486875 0.000000 6.518518 2.457729 1.558983 0.000000 9.737129 1.489492 2.556435 3.856577 0.000000 7.269090 2.555147 1.551938 2.574737 3.191007 0.000000 4.999116 3.833913 2.581396 1.519549 5.097631 3.133731 0.000000 9.676870 2.496497 3.129255 4.412223 1.544507 3.946222 5.412023 0.000000 11.100495 2.453361 3.849141 4.885336 1.542903 4.498612 6.284681 2.540082 0.000000 4.439648 4.848926 3.578528 2.566509 6.116184 3.597749 1.417331 6.602475 7.278472 0.000000 4.435673 4.517902 3.285266 2.549157 5.603721 3.998132 1.419448 5.524075 6.871329 2.430849 0.000000 3.108677 6.147191 4.791511 3.871230 7.343997 4.702398 2.471508 7.674141 8.586055 1.414937 2.822790 0.000000 3.105665 5.884482 4.572019 3.857564 6.916098 5.016148 2.471060 6.756457 8.237677 2.822416 1.412429 2.455352 0.000000 2.157996 6.570548 5.183482 4.360565 7.677721 5.301009 2.841142 7.727516 8.996152 2.435225 2.434827 1.410704 1.412144 0.000000 7.041482 2.098064 1.107234 2.163885 2.759274 2.173194 2.761175 2.736883 4.187200 3.935517 2.956475 4.941537 4.193180 5.032428 0.000000 6.987876 2.746938 2.181548 1.109154 4.193836 2.791796 2.166128 5.058118 5.007617 2.670162 3.446708 4.077085 4.626360 4.862471 3.076491 0.000000 6.978691 2.547760 2.152116 1.106172 3.934920 3.497434 2.170001 4.323303 4.777478 3.364518 2.771707 4.563264 4.139177 4.857472 2.495371 1.782366 0.000000 9.839580 2.171690 2.834494 4.288830 1.119177 2.882213 5.398913 2.166645 2.163486 6.245193 5.982479 7.428283 7.204016 7.838102 3.094355 4.539942 4.619472 0.000000 9.084821 1.031878 2.084291 2.667254 2.086953 2.814096 4.135527 3.386054 2.540652 4.947558 5.057341 6.325502 6.410222 6.938680 2.968400 2.519420 2.824778 2.571694 0.000000 8.032586 2.825207 2.206026 3.540187 2.903913 1.105145 4.134642 3.584463 4.239494 4.644268 4.816173 5.655762 5.796834 6.153818 2.537220 3.806988 4.336532 2.268150 3.183797 0.000000 7.708143 2.850663 2.199730 2.831426 3.597499 1.108039 3.518447 4.661956 4.635496 3.697024 4.642746 4.893574 5.647080 5.739335 3.099095 2.593111 3.790362 3.245600 2.692387 1.790249 0.000000 6.326345 3.503048 2.207272 2.836992 4.178630 1.105095 2.814256 4.699225 5.556219 3.035447 3.566608 3.910160 4.337502 4.471425 2.516343 3.156660 3.851303 3.867082 3.817860 1.786352 1.791080 0.000000 10.621420 3.452421 4.152108 5.495096 2.188181 4.766494 6.481800 1.105408 2.754680 7.640703 6.561930 8.689855 7.745914 8.723299 3.762899 6.096705 5.420961 2.512265 4.229654 4.202769 5.450074 5.523894 0.000000 9.726814 2.714433 3.435159 4.413312 2.182396 4.572904 5.434100 1.105104 2.815830 6.736373 5.424481 7.804330 6.690368 7.770778 2.992022 5.115962 4.050557 3.089155 3.594979 4.425315 5.261737 5.287380 1.798042 0.000000 8.853987 2.821751 2.891717 4.218191 2.211687 3.571207 4.945577 1.105140 3.515396 6.113306 4.901487 7.051463 6.017597 6.997009 2.196480 5.005348 4.274316 2.515247 3.805066 3.195168 4.478593 4.110589 1.782358 1.791376 0.000000 11.340697 2.717279 4.094209 4.992013 2.202087 4.542317 6.443902 3.512991 1.107530 7.277674 7.229428 8.639006 8.595474 9.212213 4.680089 4.867424 4.988214 2.523151 2.366429 4.361228 4.409552 5.643353 3.778452 3.830546 4.380471 0.000000 11.925578 3.425390 4.714351 5.881581 2.192726 5.215461 7.223443 2.787731 1.104633 8.223023 7.731765 9.495124 9.066068 9.858702 4.919491 6.051321 5.798419 2.494878 3.588796 4.751840 5.406657 6.251031 2.543178 3.183560 3.790251 1.787088 0.000000 11.219461 2.701626 4.150196 4.937743 2.184659 5.099169 6.365269 2.795084 1.105247 7.459045 6.861095 8.767363 8.256926 9.104732 4.416218 5.105778 4.582722 3.089349 2.819670 5.005902 5.269056 6.112686 3.103690 2.618205 3.830684 1.792002 1.795586 0.000000 5.276605 4.859642 3.748350 2.779513 6.149250 3.546274 2.178345 6.874584 7.188708 1.096654 3.428906 2.169066 3.919015 3.424501 4.366906 2.437016 3.665222 6.200500 4.737369 4.614523 3.310854 3.136867 7.889459 7.077182 6.501645 7.022412 8.152563 7.433197 0.000000 5.271319 4.253253 3.236176 2.750262 5.207165 4.247886 2.180604 4.892445 6.434877 3.428895 1.096982 3.919668 2.167068 3.424556 2.653527 3.796675 2.630744 5.723017 4.940699 4.924421 5.008046 4.017944 5.909542 4.648623 4.297864 6.934030 7.245452 6.321627 4.341844 0.000000 3.179315 6.983073 5.650731 4.746344 8.179909 5.361900 3.458791 8.611043 9.392377 2.181032 3.916677 1.093905 3.448481 2.182632 5.896210 4.764424 5.492069 8.181841 7.059359 6.297758 5.396678 4.534327 9.610037 8.795726 7.997331 9.354886 10.303197 9.624545 2.495727 5.013552 0.000000 3.172314 6.570867 5.319913 4.727374 7.491002 5.846223 3.458684 7.119618 8.823296 3.916111 2.178800 3.447673 1.093716 2.183138 4.759907 5.584456 4.860277 7.820049 7.194935 6.523296 6.575045 5.179685 8.054073 6.982060 6.325973 9.285068 9.595089 8.788883 5.012713 2.493551 4.354902 0.000000 1.7355510 0.1114081 0.1089106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7140 NPrTT= 35049 LenC2= 6628 LenP2D= 21969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 9.45D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -533.179309220126 -533.275904722665 -0.096595502538 -533.492434477848 -0.216529755183 -533.492719173212 -0.000284695365 -533.497433722116 -0.004714548904 -533.497864089381 -0.000430367265 -533.497886309987 -0.000022220607 -533.497887794115 -0.000001484127 -533.497887873327 -0.000000079212 -533.497887896190 -0.000000022863 -533.497887898495 -0.000000002305 -533.497887898634 -0.000000000139 -533.497887898635 -0.000000000001 -533.497887899 13 5.236056732977e+02 -2.913893951839e+03 1.016495428337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127021247. IVT= 115079 IEndB= 115079 NGot= 2818572288 MDV= 2694370829 LenX= 2694370829 LenY= 2694339059 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.72220410e-01 -4.90713005e-01 -1.02757521e-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 53 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023283753 0.004851203 -0.007258883 0.005422963 0.016214153 0.006179542 0.005961637 -0.014104928 0.008342625 0.003922205 0.000760284 0.009235057 -0.021495259 0.012408101 0.003642946 0.019011153 -0.006377272 -0.013113587 -0.035633329 -0.012722138 0.010710315 -0.005338789 0.005689466 -0.008346119 -0.004897944 0.004441446 0.003393126 0.011431300 -0.007041309 -0.005822679 0.006824403 0.011374531 -0.000520262 0.007601388 -0.013924026 -0.007461635 0.003845193 0.016757716 0.002703389 -0.005621489 -0.001480820 0.001381344 -0.002886661 0.006529633 -0.000779528 -0.001896753 -0.007646569 -0.000537143 -0.007177614 0.005041838 0.000551042 0.000686595 -0.008395085 -0.012492542 -0.001564249 -0.007824933 0.007952698 -0.005336931 0.001760469 -0.003571627 -0.003960450 -0.004057639 0.004427094 0.008276578 -0.002850361 -0.002804708 -0.005646057 0.001005934 -0.003173061 0.002376326 0.001650747 0.005827918 0.006061353 -0.000357057 -0.003514146 -0.001890936 -0.006336032 0.004103085 -0.004489059 0.000534148 -0.004732558 0.001368504 0.004155441 0.004491382 -0.003026121 -0.005239489 0.000366412 -0.004145096 0.003373659 0.003206186 0.004832328 -0.002323971 -0.002335049 0.004101059 0.004132861 -0.000050634 0.035633329 0.008211093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -533.517642242935 -533.517658993159 -0.000016750224 -533.517658961995 0.000000031164 -533.517659063819 -0.000000101824 -533.517659069889 -0.000000006070 -533.517659072295 -0.000000002407 -533.517659072362 -0.000000000067 -533.517659072369 -0.000000000007 -533.517659072 8 5.226570637173e+02 -2.877397408085e+03 9.988366701608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127021247. IVT= 115079 IEndB= 115079 NGot= 2818572288 MDV= 2694370829 LenX= 2694370829 LenY= 2694339059 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.974700 -9.955345 -9.929573 -9.927263 -9.922865 -9.920753 -9.920674 -9.915294 -9.914825 -9.899820 -9.883551 -9.881763 -9.879736 -0.822519 -0.792583 -0.728094 -0.697492 -0.687333 -0.657744 -0.637290 -0.615575 -0.605274 -0.561037 -0.543230 -0.519863 -0.508218 -0.454799 -0.431182 -0.424740 -0.417769 -0.411623 -0.397234 -0.387344 -0.378168 -0.363020 -0.356235 -0.345472 -0.338739 -0.337648 -0.327844 -0.319936 -0.313942 -0.306175 -0.301748 -0.295872 -0.289766 -0.284043 -0.254716 -0.237198 -0.234681 -0.208858 -0.167018 -0.066060 -0.049969 -0.047223 0.039922 0.047162 0.050775 0.068491 0.081418 0.090773 0.097627 0.100364 0.102181 0.111513 0.121581 0.124320 0.138043 0.143182 0.150635 0.153861 0.155542 0.160259 0.162499 0.172837 0.175401 0.179162 0.185081 0.193960 0.205451 0.206903 0.209094 0.216597 0.229822 0.230615 0.245664 0.255023 0.272094 0.275641 0.282120 0.294647 0.300262 0.305634 0.310279 0.318422 0.330123 0.335866 0.343655 0.344668 0.351344 0.365500 0.370233 0.379308 0.383787 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97470 -9.95534 -9.92957 -9.92726 -9.92286 -9.92075 -9.92067 -9.91529 -9.91483 -9.89982 -9.88355 -9.88176 -9.87974 -0.82252 -0.79258 -0.72809 -0.69749 -0.68733 -0.65774 -0.63729 -0.61558 -0.60527 -0.56104 -0.54323 -0.51986 -0.50822 -0.45480 -0.43118 -0.42474 -0.41777 -0.41162 -0.39723 -0.38734 -0.37817 -0.36302 -0.35623 -0.34547 -0.33874 -0.33765 -0.32784 -0.31994 -0.31394 -0.30617 -0.30175 -0.29587 -0.28977 -0.28404 -0.25472 -0.23720 -0.23468 -0.20886 -0.16702 -0.06606 -0.04997 -0.04722 0.03992 0.04716 0.05077 0.06849 0.08142 0.09077 0.09763 0.10036 0.10218 0.11151 0.12158 0.12432 0.13804 0.14318 0.15064 0.15386 0.15554 0.16026 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0.09027 -0.00341 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.03574 0.95694 0.73548 1.06411 1.03342 0.34542 0.83909 0.82043 0.01150 0.03963 0.03041 1.15939 0.83096 0.83159 0.79015 0.89608 1.07903 1.06210 0.07456 0.26999 0.31089 1.17441 0.81413 0.73338 0.55238 0.79408 0.91744 0.85929 0.00547 0.17941 0.03940 1.17427 0.81410 0.72113 0.70045 0.85830 0.93258 0.88563 0.09686 0.26063 0.15888 1.17440 0.81422 0.73420 0.52879 0.81783 0.88105 0.87142 0.00934 0.11094 0.08556 1.17426 0.81432 0.72437 0.68973 0.92404 0.88427 0.89798 0.23816 0.17249 0.19040 1.17442 0.81398 0.75684 0.39926 0.90006 0.91194 0.76186 -0.12882 -0.27803 0.17321 1.17427 0.81432 0.72763 0.67505 0.91616 0.86641 0.92137 0.22086 0.13239 0.23318 1.17426 0.81428 0.72543 0.69616 0.88048 0.91581 0.90773 0.16675 0.21974 0.21064 1.17440 0.81403 0.75365 0.55451 0.90135 0.93286 0.77448 0.08110 0.18851 0.24332 1.17439 0.81403 0.75299 0.55213 0.90626 0.93063 0.77460 0.11017 0.13910 0.23294 1.17441 0.81409 0.75669 0.51643 0.91349 0.92104 0.77503 0.01823 0.06956 0.20446 1.17440 0.81408 0.75652 0.51992 0.90153 0.93290 0.77579 -0.04704 0.13047 0.20913 1.17456 0.81402 0.74696 0.67515 0.77017 0.93622 0.81010 0.08912 0.06646 0.26901 0.52009 0.25978 0.51338 0.28893 0.50884 0.25287 0.51666 0.30396 0.50741 0.25549 0.51159 0.26727 0.50956 0.29417 0.50949 0.25066 0.51009 0.28154 0.50791 0.26819 0.51308 0.27393 0.51133 0.28428 0.51032 0.27847 0.50811 0.26540 0.51530 0.24567 0.51487 0.24238 0.51384 0.23925 0.51397 0.23899 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 I N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.087824 -0.304734 -0.069393 -0.602838 -0.027752 -0.710018 0.515277 -0.681633 -0.711296 -0.418217 -0.387242 -0.163417 -0.167717 -0.351766 0.220122 0.197687 0.238293 0.179373 0.237106 0.221140 0.196266 0.239845 0.208374 0.223902 0.212989 0.204385 0.211212 0.226492 0.239029 0.242752 0.246916 0.247039 0.00000 -1.04460131e+00 -3.51589811e-01 -5.55769143e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6551 -0.8937 -0.1413 2.8050 -107.6037 -94.3203 -105.1004 1.2014 1.5268 -2.1297 -5.2623 8.0212 -2.7589 1.2014 1.5268 -2.1297 -259.7872 -3.8237 38.8449 -60.1650 -6.9504 -0.5905 -80.0598 0.6981 18.6217 2.8866 -8383.9649 -636.0376 -450.7194 66.6340 112.9967 61.8918 26.2174 153.1888 34.5973 -1486.3067 -1525.6556 -190.2593 -14.5040 41.8853 22.5299 0 -533.5176591 6.406E-9 1.012E-5 -3.9123678,5.9635535,-2.0511858,0.8932268,1.1351364,-1.5833951 C01 [X(C12H18I1N1)] -1.0446013 -0.3515898 -0.0555769 @ -0.000000690 0.000018870 0.000007871 -0.000009084 0.000001547 -0.000012549 -0.000002309 -0.000011543 -0.000023961 -0.000015013 0.000005280 0.000013030 0.000011888 0.000018647 0.000000436 0.000005464 0.000021662 0.000029465 0.000014038 -0.000014889 -0.000001018 -0.000003341 -0.000030306 0.000015950 0.000006631 -0.000005063 -0.000001593 -0.000007356 -0.000000458 -0.000007977 -0.000011823 0.000015132 0.000013008 -0.000006044 0.000016825 0.000001796 -0.000006273 0.000008503 0.000008449 0.000022535 -0.000001571 0.000001516 0.000006048 -0.000002379 0.000003331 0.000000454 -0.000005040 0.000000495 -0.000001911 -0.000002941 -0.000003495 -0.000003437 -0.000003093 -0.000012427 -0.000002592 -0.000011643 -0.000009713 -0.000002970 0.000005112 -0.000006081 0.000016370 -0.000003033 -0.000012467 0.000008069 0.000001558 -0.000014470 -0.000004642 -0.000004714 -0.000001018 -0.000004506 -0.000001175 0.000001945 0.000001513 0.000005799 0.000004839 -0.000002723 -0.000015616 -0.000006430 -0.000001820 -0.000009946 -0.000006406 -0.000010022 -0.000017470 0.000004017 0.000005576 0.000003281 -0.000004668 -0.000004578 0.000000536 0.000008936 0.000006773 0.000006687 -0.000002613 -0.000004229 0.000011442 0.000011801 285.03956999999986 AuxInfo=1/0/N:8,9,6,10,11,12,13,4,5,3,7,14,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32INCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s1s12s13;s3;s4;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000156375 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.03956999999986 0 1 AuxInfo=1/0/N:8,9,6,10,11,12,13,4,5,3,7,14,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32INCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s1s12s13;s3;s4;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12575.inp" -scrdir="/scratch/" chk=000156375-Freq.chk nprocshared=12 mem=21GB #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 000156375 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 32 127 14 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 1 126.9004000 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 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 5 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000047 0.082715 0.030487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.3860434547 177 403 177 52 52 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 32 32 32 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 0 285.03956999999986 AuxInfo=1/0/N:8,9,6,10,11,12,13,4,5,3,7,14,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32INCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s1s12s13;s3;s4;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.695261 0.000000 7.282257 1.486875 0.000000 6.518519 2.457729 1.558982 0.000000 9.737129 1.489491 2.556434 3.856576 0.000000 7.269090 2.555147 1.551938 2.574736 3.191006 0.000000 4.999116 3.833913 2.581396 1.519550 5.097631 3.133731 0.000000 9.676870 2.496497 3.129256 4.412222 1.544508 3.946222 5.412023 0.000000 11.100496 2.453361 3.849141 4.885336 1.542903 4.498611 6.284681 2.540082 0.000000 4.439648 4.848927 3.578528 2.566509 6.116184 3.597749 1.417330 6.602475 7.278472 0.000000 4.435674 4.517902 3.285266 2.549157 5.603720 3.998132 1.419449 5.524075 6.871329 2.430849 0.000000 3.108677 6.147191 4.791511 3.871230 7.343996 4.702398 2.471507 7.674140 8.586054 1.414937 2.822790 0.000000 3.105665 5.884483 4.572019 3.857564 6.916098 5.016147 2.471059 6.756457 8.237676 2.822416 1.412429 2.455351 0.000000 2.157997 6.570549 5.183482 4.360565 7.677721 5.301009 2.841142 7.727516 8.996152 2.435225 2.434827 1.410704 1.412144 0.000000 7.041482 2.098064 1.107234 2.163884 2.759274 2.173193 2.761175 2.736883 4.187199 3.935517 2.956474 4.941536 4.193180 5.032428 0.000000 6.987876 2.746938 2.181547 1.109154 4.193835 2.791796 2.166128 5.058118 5.007617 2.670162 3.446709 4.077085 4.626360 4.862471 3.076490 0.000000 6.978691 2.547760 2.152116 1.106173 3.934920 3.497434 2.170002 4.323302 4.777478 3.364518 2.771707 4.563264 4.139177 4.857472 2.495371 1.782367 0.000000 9.839580 2.171689 2.834494 4.288830 1.119178 2.882213 5.398913 2.166645 2.163486 6.245193 5.982479 7.428282 7.204016 7.838102 3.094355 4.539941 4.619472 0.000000 9.084822 1.031878 2.084291 2.667254 2.086952 2.814096 4.135527 3.386054 2.540652 4.947559 5.057341 6.325501 6.410221 6.938680 2.968399 2.519420 2.824779 2.571694 0.000000 8.032586 2.825207 2.206026 3.540187 2.903913 1.105145 4.134642 3.584463 4.239494 4.644269 4.816173 5.655761 5.796833 6.153818 2.537220 3.806988 4.336533 2.268150 3.183798 0.000000 7.708143 2.850664 2.199730 2.831425 3.597499 1.108039 3.518446 4.661956 4.635496 3.697024 4.642746 4.893573 5.647080 5.739334 3.099094 2.593110 3.790363 3.245600 2.692388 1.790250 0.000000 6.326345 3.503048 2.207272 2.836992 4.178630 1.105095 2.814256 4.699226 5.556219 3.035447 3.566608 3.910159 4.337502 4.471424 2.516343 3.156659 3.851303 3.867082 3.817860 1.786351 1.791080 0.000000 10.621420 3.452420 4.152107 5.495095 2.188181 4.766493 6.481800 1.105408 2.754679 7.640702 6.561929 8.689854 7.745913 8.723298 3.762898 6.096704 5.420961 2.512265 4.229653 4.202769 5.450073 5.523894 0.000000 9.726814 2.714433 3.435160 4.413312 2.182396 4.572903 5.434101 1.105104 2.815829 6.736373 5.424481 7.804330 6.690368 7.770779 2.992022 5.115962 4.050558 3.089155 3.594979 4.425316 5.261737 5.287380 1.798042 0.000000 8.853988 2.821751 2.891718 4.218191 2.211688 3.571208 4.945577 1.105140 3.515396 6.113306 4.901487 7.051463 6.017598 6.997009 2.196480 5.005348 4.274317 2.515247 3.805067 3.195168 4.478594 4.110590 1.782357 1.791376 0.000000 11.340698 2.717279 4.094210 4.992013 2.202088 4.542317 6.443903 3.512992 1.107530 7.277675 7.229428 8.639006 8.595474 9.212213 4.680089 4.867424 4.988214 2.523151 2.366429 4.361229 4.409553 5.643353 3.778452 3.830546 4.380471 0.000000 11.925578 3.425390 4.714351 5.881580 2.192726 5.215461 7.223443 2.787732 1.104633 8.223023 7.731764 9.495123 9.066068 9.858702 4.919491 6.051321 5.798419 2.494877 3.588796 4.751840 5.406657 6.251031 2.543178 3.183560 3.790251 1.787088 0.000000 11.219462 2.701626 4.150196 4.937743 2.184658 5.099168 6.365269 2.795084 1.105247 7.459045 6.861095 8.767363 8.256926 9.104732 4.416217 5.105778 4.582723 3.089349 2.819670 5.005902 5.269056 6.112686 3.103690 2.618206 3.830684 1.792001 1.795586 0.000000 5.276605 4.859643 3.748350 2.779513 6.149250 3.546275 2.178345 6.874584 7.188709 1.096654 3.428907 2.169066 3.919015 3.424500 4.366906 2.437016 3.665223 6.200501 4.737369 4.614524 3.310854 3.136867 7.889458 7.077182 6.501646 7.022412 8.152563 7.433198 0.000000 5.271319 4.253254 3.236176 2.750262 5.207165 4.247886 2.180604 4.892444 6.434877 3.428895 1.096982 3.919667 2.167068 3.424556 2.653528 3.796675 2.630743 5.723018 4.940699 4.924421 5.008046 4.017944 5.909542 4.648624 4.297864 6.934030 7.245453 6.321627 4.341844 0.000000 3.179315 6.983073 5.650730 4.746344 8.179908 5.361900 3.458790 8.611042 9.392376 2.181032 3.916677 1.093905 3.448481 2.182631 5.896209 4.764424 5.492069 8.181841 7.059359 6.297758 5.396678 4.534326 9.610036 8.795726 7.997331 9.354886 10.303196 9.624545 2.495727 5.013551 0.000000 3.172315 6.570867 5.319913 4.727374 7.491002 5.846223 3.458684 7.119617 8.823296 3.916111 2.178800 3.447673 1.093717 2.183138 4.759907 5.584456 4.860277 7.820049 7.194935 6.523296 6.575045 5.179684 8.054073 6.982060 6.325973 9.285068 9.595089 8.788883 5.012713 2.493550 4.354901 0.000000 C12H18IN 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 0 285.03956999999986 AuxInfo=1/0/N:8,9,6,10,11,12,13,4,5,3,7,14,1,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32INCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s1s12s13;s3;s4;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7355514 0.1114081 0.1089106 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= 7140 NPrTT= 35049 LenC2= 6628 LenP2D= 21969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 9.45D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -533.225262670532 -532.879227764351 0.346034906181 -533.179362493001 -0.300134728649 -533.367423821706 -0.188061328705 -533.499139830676 -0.131716008970 -533.514637624207 -0.015497793531 -533.517605526468 -0.002967902261 -533.517681800494 -0.000076274026 -533.517695761405 -0.000013960911 -533.517697864493 -0.000002103088 -533.517698367279 -0.000000502785 -533.517698405946 -0.000000038667 -533.517698409295 -0.000000003349 -533.517698409445 -0.000000000151 -533.517698409465 -0.000000000019 -533.517698409447 0.000000000018 -533.517698409 16 5.226572992580e+02 -2.877397991861e+03 9.988369507393e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127022251. IVT= 116083 IEndB= 116083 NGot= 2818572288 MDV= 2694369825 LenX= 2694369825 LenY= 2694338055 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571787 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126915712. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.57D-15 1.01D-09 XBig12= 3.45D+02 1.02D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.57D-15 1.01D-09 XBig12= 5.74D+01 1.88D+00. 96 vectors produced by pass 2 Test12= 6.57D-15 1.01D-09 XBig12= 3.26D-01 1.51D-01. 96 vectors produced by pass 3 Test12= 6.57D-15 1.01D-09 XBig12= 2.40D-04 2.30D-03. 47 vectors produced by pass 4 Test12= 6.57D-15 1.01D-09 XBig12= 2.29D-08 3.29D-05. 4 vectors produced by pass 5 Test12= 6.57D-15 1.01D-09 XBig12= 1.70D-12 2.38D-07. 1 vectors produced by pass 6 Test12= 6.57D-15 1.01D-09 XBig12= 4.83D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 439 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.157 -7.589 136.428 15.377 5.589 97.330 367.830 -18.042 260.654 37.675 16.646 159.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.200S 2017-08-31T13:14:27.000+02:00 -13.97471 -9.95533 -9.92957 -9.92726 -9.92286 -9.92075 -9.92067 -9.91529 -9.91483 -9.89981 -9.88355 -9.88176 -9.87973 -0.82252 -0.79257 -0.72809 -0.69749 -0.68733 -0.65774 -0.63728 -0.61558 -0.60527 -0.56103 -0.54323 -0.51986 -0.50822 -0.45479 -0.43118 -0.42474 -0.41777 -0.41162 -0.39723 -0.38734 -0.37817 -0.36302 -0.35623 -0.34547 -0.33873 -0.33765 -0.32784 -0.31993 -0.31394 -0.30617 -0.30175 -0.29587 -0.28976 -0.28404 -0.25471 -0.23720 -0.23466 -0.20886 -0.16702 -0.06605 -0.04997 -0.04722 0.03993 0.04713 0.05076 0.06849 0.08142 0.09077 0.09763 0.10037 0.10218 0.11152 0.12158 0.12432 0.13805 0.14319 0.15064 0.15387 0.15554 0.16026 0.16250 0.17284 0.17540 0.17916 0.18508 0.19397 0.20544 0.20691 0.20910 0.21660 0.22983 0.23062 0.24567 0.25502 0.27210 0.27565 0.28213 0.29465 0.30025 0.30562 0.31028 0.31841 0.33011 0.33586 0.34365 0.34468 0.35136 0.36549 0.37026 0.37934 0.38380 0.38990 0.39985 0.41118 0.41590 0.42448 0.43051 0.43587 0.44641 0.45709 0.47542 0.47879 0.50025 0.50494 0.51306 0.53261 0.57560 0.58678 0.62178 0.62339 0.64076 0.65501 0.69488 0.73057 0.74266 0.76465 0.78804 0.81508 0.87400 0.88800 0.89079 0.91828 0.93084 0.95883 0.96141 0.97309 0.98952 1.00063 1.01747 1.03552 1.05409 1.05824 1.06174 1.07677 1.08984 1.11417 1.12424 1.13542 1.15051 1.15833 1.18603 1.21034 1.22607 1.29028 1.29644 1.32796 1.36591 1.37415 1.45561 1.54874 12.89238 22.30824 22.48864 22.52698 22.55554 22.56624 22.62627 22.63984 22.64598 22.66234 22.67698 22.68373 22.77078 31.52862 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 I N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.087764 -0.304717 -0.069577 -0.602809 -0.027556 -0.710010 0.515310 -0.681620 -0.711412 -0.418243 -0.387186 -0.163429 -0.167768 -0.351658 0.220120 0.197703 0.238275 0.179359 0.237123 0.221126 0.196274 0.239841 0.208365 0.223886 0.212985 0.204398 0.211230 0.226502 0.239041 0.242736 0.246906 0.247041 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 I N C C C C C C C C C C C C 0.087764 -0.067594 0.150544 -0.166830 0.151803 -0.052770 0.515310 -0.036385 -0.069282 -0.179202 -0.144449 0.083477 0.079273 -0.351658 0.00000 -1.04105696e+00 3.01539324e-01 2.07051923e-01 2.48156677e+02 -7.58897764e+00 1.36428106e+02 1.53769487e+01 5.58855401e+00 9.73298963e+01 -13.0645 -2.1896 -0.0004 0.0003 0.0003 4.4521 12.8749 27.6690 31.3676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8459 27.5357 31.2559 47.5839 98.7411 117.1224 150.5461 177.3673 203.3640 216.1448 227.8388 244.1526 276.0878 305.4411 358.5914 363.9643 390.7866 404.5045 417.2758 458.3218 485.0368 534.0334 613.7036 625.1744 649.5409 715.9345 786.7725 815.6395 834.9770 839.3402 850.3799 895.1442 915.3111 921.8711 951.6475 953.8695 969.9192 991.1547 995.2244 1049.3936 1055.1800 1083.7529 1110.4622 1124.2196 1154.5446 1160.7851 1183.9232 1190.0603 1211.3783 1216.6613 1274.8887 1296.2980 1318.5490 1322.1597 1337.8126 1345.4874 1368.8185 1373.7797 1380.0540 1387.4636 1389.1427 1449.7309 1465.4520 1466.4683 1467.9819 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